format-version: 1.2 date: 30:07:2008 06:55 saved-by: pmatos default-namespace: chebi_ontology remark: ChEBI subsumes and replaces the Chemical Ontology first remark: developed by Michael Ashburner & Pankaj Jaiswal. remark: Author: ChEBI curation team remark: ChEBI Release version 47 remark: For any queries contact chebi-help@ebi.ac.uk synonymtypedef: IUPAC_NAME "IUPAC NAME" synonymtypedef: FORMULA "FORMULA" synonymtypedef: SMILES "SMILES" synonymtypedef: InChI "InChI" synonymtypedef: BRAND_NAME "BRAND NAME" synonymtypedef: INN "INN" [Term] id: CHEBI:23091 name: ChEBI ontology [Term] id: CHEBI:24431 name: molecular structure def: "A description of the molecular entity or part thereof based on its composition and/or the connectivity between its constituent atoms." [] relationship: is_part_of CHEBI:23091 [Term] id: CHEBI:23367 name: molecular entities def: "A molecular entity is any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] synonym: "entidad molecular" RELATED [IUPAC:] synonym: "entidades moleculares" RELATED [IUPAC:] synonym: "entite moleculaire" RELATED [IUPAC:] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:] synonym: "molekulare Entitaet" RELATED [ChEBI:] is_a: CHEBI:24431 [Term] id: CHEBI:24870 name: ions def: "An ion is a molecular entity having a net electric charge." [] synonym: "ion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23367 [Term] id: CHEBI:24867 name: monoatomic ions synonym: "monoatomic ion" RELATED [ChEBI:] is_a: CHEBI:24870 is_a: CHEBI:33238 [Term] id: CHEBI:23905 name: monoatomic anions synonym: "monoatomic anion" RELATED [ChEBI:] is_a: CHEBI:24867 is_a: CHEBI:22563 [Term] id: CHEBI:33429 name: monoatomic monoanions synonym: "monoatomic monoanion" RELATED [ChEBI:] synonym: "[*-]" RELATED SMILES [ChEBI:] is_a: CHEBI:23905 is_a: CHEBI:36830 [Term] id: CHEBI:30151 name: aluminide(1-) synonym: "Al(-)" RELATED [IUPAC:] synonym: "Aluminum anion" RELATED [NIST Chemistry WebBook:] synonym: "aluminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22325-47-9 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:33627 [Term] id: CHEBI:16042 name: halide anions alt_id: CHEBI:5605 alt_id: CHEBI:14384 synonym: "halide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "halide(1-)" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] synonym: "halogen anion" RELATED [ChEBI:] synonym: "Halide" RELATED [KEGG COMPOUND:] synonym: "halide" RELATED [IntEnz:] xref: KEGG COMPOUND:C00462 "KEGG COMPOUND" is_a: CHEBI:33429 relationship: is_part_of CHEBI:33958 [Term] id: CHEBI:17051 name: fluoride alt_id: CHEBI:14271 alt_id: CHEBI:5113 alt_id: CHEBI:49593 synonym: "F(-)" RELATED [IUPAC:] synonym: "Fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoride" EXACT [IntEnz:] synonym: "F-" RELATED [KEGG COMPOUND:] synonym: "Fluoride" EXACT [KEGG COMPOUND:] synonym: "FLUORIDE ION" RELATED [MSDchem:] synonym: "F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH/h1H/p-1/fF/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14905 "Gmelin Registry Number" xref: ChemIDplus:16984-48-8 "CAS Registry Number" xref: NIST Chemistry WebBook:16984-48-8 "CAS Registry Number" xref: KEGG COMPOUND:C00742 "KEGG COMPOUND" xref: MSDchem:F "MSDchem" is_a: CHEBI:16042 relationship: is_part_of CHEBI:24060 is_a: CHEBI:36895 relationship: is_conjugate_base_of CHEBI:29228 [Term] id: CHEBI:17996 name: chloride alt_id: CHEBI:13291 alt_id: CHEBI:48804 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:13970 synonym: "Chloride(1-)" RELATED [ChemIDplus:] synonym: "Chlorine anion" RELATED [NIST Chemistry WebBook:] synonym: "Cl(-)" RELATED [IUPAC:] synonym: "chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl(-)" RELATED [IntEnz:] synonym: "CHLORIDE ION" RELATED [MSDchem:] synonym: "Chloride" EXACT [KEGG COMPOUND:] synonym: "Cl-" RELATED [KEGG COMPOUND:] synonym: "chloride" EXACT [IntEnz:] synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH/h1H/p-1/fCl/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14910 "Gmelin Registry Number" xref: ChemIDplus:16887-00-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16887-00-6 "CAS Registry Number" xref: Beilstein:3587171 "Beilstein Registry Number" xref: UM-BBD:c0884 "UM-BBD compID" xref: MSDchem:CL "MSDchem" xref: KEGG COMPOUND:C00115 "KEGG COMPOUND" xref: KEGG COMPOUND:C00698 "KEGG COMPOUND" is_a: CHEBI:16042 is_a: CHEBI:33432 relationship: is_conjugate_base_of CHEBI:17883 relationship: is_part_of CHEBI:23114 [Term] id: CHEBI:15858 name: bromide alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:49515 synonym: "Br(-)" RELATED [IUPAC:] synonym: "bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine anion" RELATED [NIST Chemistry WebBook:] synonym: "bromide" EXACT [IntEnz:] synonym: "Br-" RELATED [KEGG COMPOUND:] synonym: "Bromide" EXACT [KEGG COMPOUND:] synonym: "BROMIDE ION" RELATED [MSDchem:] synonym: "Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrH/h1H/p-1/fBr/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14908 "Gmelin Registry Number" xref: ChemIDplus:24959-67-9 "CAS Registry Number" xref: NIST Chemistry WebBook:24959-67-9 "CAS Registry Number" xref: Beilstein:3587179 "Beilstein Registry Number" xref: KEGG COMPOUND:C01324 "KEGG COMPOUND" xref: MSDchem:BR "MSDchem" is_a: CHEBI:16042 relationship: is_part_of CHEBI:22925 is_a: CHEBI:36896 relationship: is_conjugate_base_of CHEBI:47266 [Term] id: CHEBI:16382 name: iodide alt_id: CHEBI:14460 alt_id: CHEBI:5946 alt_id: CHEBI:49698 synonym: "I(-)" RELATED [IUPAC:] synonym: "iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine anion" RELATED [NIST Chemistry WebBook:] synonym: "iodide" EXACT [IntEnz:] synonym: "I-" RELATED [KEGG COMPOUND:] synonym: "Iodide" EXACT [KEGG COMPOUND:] synonym: "IODIDE ION" RELATED [MSDchem:] synonym: "I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HI/h1H/p-1/fI/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14912 "Gmelin Registry Number" xref: ChemIDplus:20461-54-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20461-54-5 "CAS Registry Number" xref: Beilstein:3587184 "Beilstein Registry Number" xref: KEGG COMPOUND:C00708 "KEGG COMPOUND" xref: MSDchem:IOD "MSDchem" is_a: CHEBI:16042 relationship: is_part_of CHEBI:24858 is_a: CHEBI:36897 relationship: is_conjugate_base_of CHEBI:43451 [Term] id: CHEBI:30417 name: astatide synonym: "At(-)" RELATED [IUPAC:] synonym: "astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "astatide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/At/q-1" RELATED InChI [ChEBI:] xref: Gmelin:473904 "Gmelin Registry Number" is_a: CHEBI:16042 is_a: CHEBI:37139 relationship: is_conjugate_base_of CHEBI:30418 [Term] id: CHEBI:30030 name: auride(1-) synonym: "Au(-)" RELATED [ChEBI:] synonym: "auride" EXACT IUPAC_NAME [IUPAC:] synonym: "auride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:33970 [Term] id: CHEBI:30166 name: boride(1-) synonym: "B(-)" RELATED [IUPAC:] synonym: "Boron anion" RELATED [NIST Chemistry WebBook:] synonym: "boride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14907 "Gmelin Registry Number" xref: NIST Chemistry WebBook:18869-19-7 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:33610 [Term] id: CHEBI:29435 name: carbide(1-) synonym: "C(-)" RELATED [IUPAC:] synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33419 is_a: CHEBI:33429 [Term] id: CHEBI:33010 name: chromide(1-) synonym: "Cr(-)" RELATED [IUPAC:] synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium anion" RELATED [NIST Chemistry WebBook:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19498-56-7 "CAS Registry Number" xref: Gmelin:75150 "Gmelin Registry Number" is_a: CHEBI:33429 [Term] id: CHEBI:29104 name: kalide synonym: "K(-)" RELATED [IUPAC:] synonym: "Potassium anion" RELATED [NIST Chemistry WebBook:] synonym: "kalide" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[K-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19128-96-2 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37247 [Term] id: CHEBI:30144 name: lithide synonym: "Li(-)" RELATED [IUPAC:] synonym: "lithide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium anion" RELATED [NIST Chemistry WebBook:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14808-04-9 "CAS Registry Number" is_a: CHEBI:33429 [Term] id: CHEBI:29102 name: natride synonym: "Na(-)" RELATED [IUPAC:] synonym: "natride" EXACT IUPAC_NAME [IUPAC:] synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium anion" RELATED [NIST Chemistry WebBook:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[Na-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na/q-1" RELATED InChI [ChEBI:] xref: Gmelin:14914 "Gmelin Registry Number" xref: NIST Chemistry WebBook:19181-13-6 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37246 [Term] id: CHEBI:30585 name: silicide(1-) synonym: "Si(-)" RELATED [IUPAC:] synonym: "Silicon anion" RELATED [NIST Chemistry WebBook:] synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicide(-I)" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14337-02-1 "CAS Registry Number" is_a: CHEBI:33429 is_a: CHEBI:37763 [Term] id: CHEBI:33469 name: phosphide(1-) synonym: "P(-)" RELATED [IUPAC:] synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus anion" RELATED [NIST Chemistry WebBook:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16050-72-9 "CAS Registry Number" is_a: CHEBI:33466 is_a: CHEBI:33429 [Term] id: CHEBI:33496 name: rubidide synonym: "Rb(-)" RELATED [IUPAC:] synonym: "rubidide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37126 is_a: CHEBI:33429 [Term] id: CHEBI:33503 name: francide synonym: "Fr(-)" RELATED [IUPAC:] synonym: "francide" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "francide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fr/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37129 is_a: CHEBI:33429 [Term] id: CHEBI:37130 name: caeside synonym: "Cd(-)" RELATED [IUPAC:] synonym: "caeside" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "caeside(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cs/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33429 is_a: CHEBI:37128 [Term] id: CHEBI:37254 name: zincide synonym: "Zn(-)" RELATED [IUPAC:] synonym: "zinc anion" RELATED [NIST Chemistry WebBook:] synonym: "zinc(1-)" RELATED [ChemIDplus:] synonym: "zincide" EXACT IUPAC_NAME [IUPAC:] synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:19229-95-9 "CAS Registry Number" xref: NIST Chemistry WebBook:19229-95-9 "CAS Registry Number" is_a: CHEBI:27365 is_a: CHEBI:33429 [Term] id: CHEBI:50086 name: monoatomic tetraanions synonym: "monoatomic tetraanion" RELATED [ChEBI:] synonym: "[*-4]" RELATED SMILES [ChEBI:] is_a: CHEBI:36830 is_a: CHEBI:23905 [Term] id: CHEBI:30556 name: germide(4-) synonym: "Ge(4-)" RELATED [IUPAC:] synonym: "germide" RELATED [IUPAC:] synonym: "germide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ge/q-4" RELATED InChI [ChEBI:] is_a: CHEBI:50086 is_a: CHEBI:50087 [Term] id: CHEBI:23906 name: monoatomic cations is_a: CHEBI:24867 is_a: CHEBI:36916 [Term] id: CHEBI:30412 name: monoatomic dications alt_id: CHEBI:23856 alt_id: CHEBI:4665 synonym: "divalent cation" RELATED [IntEnz:] synonym: "divalent inorganic cations" RELATED [ChEBI:] synonym: "Divalent cation" RELATED [KEGG COMPOUND:] synonym: "[*++]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00572 "KEGG COMPOUND" is_a: CHEBI:23906 [Term] id: CHEBI:33316 name: helium(2+) synonym: "He(2+)" RELATED [IUPAC:] synonym: "helium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:33315 is_a: CHEBI:30412 [Term] id: CHEBI:30216 name: alpha-particle def: "Nucleus of the (4)He atom." [] synonym: "alpha" RELATED [IUPAC:] synonym: "alpha-particle" EXACT IUPAC_NAME [IUPAC:] synonym: "(4)He(2+)" RELATED [IUPAC:] synonym: "alpha-particle" EXACT [IUPAC:] synonym: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/q+2/i1+0" RELATED InChI [ChEBI:] xref: Gmelin:53474 "Gmelin Registry Number" is_a: CHEBI:33252 relationship: is_part_of CHEBI:30219 is_a: CHEBI:33316 [Term] id: CHEBI:30220 name: helion def: "Nucleus of the (3)He atom." [] synonym: "(3)He(2+)" RELATED [IUPAC:] synonym: "h" RELATED [IUPAC:] synonym: "helion" EXACT IUPAC_NAME [IUPAC:] synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[3He++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/q+2/i1-1" RELATED InChI [ChEBI:] is_a: CHEBI:33252 relationship: is_part_of CHEBI:30218 is_a: CHEBI:33316 [Term] id: CHEBI:37136 name: barium(2+) alt_id: CHEBI:32593 alt_id: CHEBI:34552 alt_id: CHEBI:49494 synonym: "Ba(2+)" RELATED [IUPAC:] synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba2+" RELATED [KEGG COMPOUND:] synonym: "Barium" RELATED [KEGG COMPOUND:] synonym: "BARIUM ION" RELATED [MSDchem:] synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-12-4 "CAS Registry Number" xref: Gmelin:6848 "Gmelin Registry Number" xref: KEGG COMPOUND:C13881 "KEGG COMPOUND" xref: MSDchem:BA "MSDchem" is_a: CHEBI:39125 is_a: CHEBI:30412 [Term] id: CHEBI:48775 name: cadmium(2+) alt_id: CHEBI:3290 alt_id: CHEBI:48773 synonym: "Cd2+" RELATED [KEGG COMPOUND:] synonym: "Cd(2+)" RELATED [IUPAC:] synonym: "Cd(2+)" RELATED [IntEnz:] synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium, ion (Cd2+)" RELATED [ChemIDplus:] synonym: "CADMIUM ION" RELATED [MSDchem:] synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cd++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-48-0 "CAS Registry Number" xref: Gmelin:6851 "Gmelin Registry Number" xref: KEGG COMPOUND:C01413 "KEGG COMPOUND" xref: MSDchem:CD "MSDchem" is_a: CHEBI:30412 is_a: CHEBI:25213 is_a: CHEBI:37249 [Term] id: CHEBI:33006 name: chromium(2+) synonym: "Cr(2+)" RELATED [IUPAC:] synonym: "chromium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromous ion" RELATED [ChemIDplus:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-79-3 "CAS Registry Number" xref: Gmelin:6854 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33516 [Term] id: CHEBI:49588 name: europium(2+) alt_id: CHEBI:32997 alt_id: CHEBI:49587 synonym: "Eu(2+)" RELATED [IUPAC:] synonym: "europium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "EUROPIUM ION" RELATED [MSDchem:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Eu/q+2" RELATED InChI [ChEBI:] xref: Gmelin:6844 "Gmelin Registry Number" xref: MSDchem:EU "MSDchem" is_a: CHEBI:30412 is_a: CHEBI:37267 [Term] id: CHEBI:30549 name: germanium(2+) synonym: "Ge(2+)" RELATED [IUPAC:] synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ge/q+2" RELATED InChI [ChEBI:] xref: Gmelin:30724 "Gmelin Registry Number" is_a: CHEBI:30412 [Term] id: CHEBI:49807 name: lead(2+) alt_id: CHEBI:49804 alt_id: CHEBI:30179 synonym: "LEAD (II) ION" RELATED [MSDchem:] synonym: "Lead, ion (Pb2+)" RELATED [ChemIDplus:] synonym: "Pb(2+)" RELATED [IUPAC:] synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb/q+2" RELATED InChI [ChEBI:] xref: MSDchem:PB "MSDchem" xref: ChemIDplus:14280-50-3 "CAS Registry Number" xref: Gmelin:6861 "Gmelin Registry Number" is_a: CHEBI:30412 relationship: is_part_of CHEBI:31767 is_a: CHEBI:37193 [Term] id: CHEBI:30475 name: tin(2+) synonym: "Sn(2+)" RELATED [IUPAC:] synonym: "Tin, ion (Sn2+)" RELATED [ChemIDplus:] synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-90-8 "CAS Registry Number" xref: Gmelin:6867 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:37767 [Term] id: CHEBI:30691 name: osmium(2+) synonym: "Os(2+)" RELATED [IUPAC:] synonym: "osmium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os/q+2" RELATED InChI [ChEBI:] xref: Gmelin:104915 "Gmelin Registry Number" is_a: CHEBI:30412 [Term] id: CHEBI:49832 name: platinum(2+) alt_id: CHEBI:29787 alt_id: CHEBI:49831 synonym: "Pt(2+)" RELATED [IUPAC:] synonym: "platinum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum, ion (Pt2+)" RELATED [ChemIDplus:] synonym: "PLATINUM (II) ION" RELATED [MSDchem:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22542-10-5 "CAS Registry Number" xref: Gmelin:53480 "Gmelin Registry Number" xref: MSDchem:PT "MSDchem" is_a: CHEBI:30412 is_a: CHEBI:49202 [Term] id: CHEBI:30686 name: ruthenium(2+) synonym: "Ru(2+)" RELATED [IUPAC:] synonym: "Ruthenium, ion(2+)" RELATED [ChemIDplus:] synonym: "ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ru/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-59-9 "CAS Registry Number" xref: Gmelin:85872 "Gmelin Registry Number" is_a: CHEBI:30412 [Term] id: CHEBI:32993 name: uranium(2+) synonym: "U(2+)" RELATED [ChEBI:] synonym: "uranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+2" RELATED InChI [ChEBI:] xref: Gmelin:203187 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:33500 [Term] id: CHEBI:33004 name: vanadium(2+) synonym: "V(2+)" RELATED [IUPAC:] synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(2+), ion" RELATED [ChemIDplus:] synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15121-26-3 "CAS Registry Number" xref: Gmelin:6864 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:35172 [Term] id: CHEBI:49978 name: yttrium(2+) alt_id: CHEBI:33334 alt_id: CHEBI:49977 synonym: "Y(2+)" RELATED [ChEBI:] synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "YTTRIUM ION" RELATED [MSDchem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y/q+2" RELATED InChI [ChEBI:] xref: Gmelin:369730 "Gmelin Registry Number" xref: MSDchem:Y1 "MSDchem" is_a: CHEBI:30412 [Term] id: CHEBI:35104 name: strontium(2+) alt_id: CHEBI:49891 alt_id: CHEBI:33514 alt_id: CHEBI:34982 synonym: "STRONTIUM ION" RELATED [MSDchem:] synonym: "Sr(2+)" RELATED [IUPAC:] synonym: "strontium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr2+" RELATED [KEGG COMPOUND:] synonym: "Strontium" RELATED [KEGG COMPOUND:] synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sr/q+2" RELATED InChI [ChEBI:] xref: Gmelin:6868 "Gmelin Registry Number" xref: MSDchem:SR "MSDchem" xref: ChemIDplus:22537-39-9 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C13884 "KEGG COMPOUND" is_a: CHEBI:39129 is_a: CHEBI:30412 [Term] id: CHEBI:30502 name: beryllium(2+) synonym: "Be(2+)" RELATED [IUPAC:] synonym: "beryllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-20-8 "CAS Registry Number" xref: Gmelin:6849 "Gmelin Registry Number" is_a: CHEBI:30412 is_a: CHEBI:39132 [Term] id: CHEBI:37286 name: gadolinium(2+) synonym: "Gd(2+)" RELATED [IUPAC:] synonym: "gadolinium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Gd/q+2" RELATED InChI [ChEBI:] xref: Gmelin:336961 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:30412 [Term] id: CHEBI:37317 name: lanthanum(2+) synonym: "La(2+)" RELATED [IUPAC:] synonym: "lanthanum(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La/q+2" RELATED InChI [ChEBI:] xref: Gmelin:17246 "Gmelin Registry Number" is_a: CHEBI:37215 is_a: CHEBI:30412 [Term] id: CHEBI:29108 name: calcium(2+) alt_id: CHEBI:48760 alt_id: CHEBI:22988 alt_id: CHEBI:3308 synonym: "Ca(2+)" RELATED [IntEnz:] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "CALCIUM ION" RELATED [MSDchem:] synonym: "Ca2+" RELATED [KEGG COMPOUND:] synonym: "Ca(2+)" RELATED [IUPAC:] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:14127-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14127-61-8 "CAS Registry Number" xref: Gmelin:6850 "Gmelin Registry Number" xref: MSDchem:CA "MSDchem" xref: KEGG COMPOUND:C00076 "KEGG COMPOUND" is_a: CHEBI:39123 is_a: CHEBI:30412 [Term] id: CHEBI:18420 name: magnesium(2+) alt_id: CHEBI:6635 alt_id: CHEBI:49736 alt_id: CHEBI:13379 alt_id: CHEBI:25112 synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium, doubly charged positive ion" RELATED [NIST Chemistry WebBook:] synonym: "magnesium, ion (Mg(2+))" RELATED [ChemIDplus:] synonym: "Mg2+" RELATED [KEGG COMPOUND:] synonym: "Mg(2+)" RELATED [IUPAC:] synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "MAGNESIUM ION" RELATED [MSDchem:] synonym: "Mg(2+)" RELATED [IntEnz:] synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-22-0 "CAS Registry Number" xref: Gmelin:6857 "Gmelin Registry Number" xref: KEGG COMPOUND:C00305 "KEGG COMPOUND" xref: MSDchem:MG "MSDchem" is_a: CHEBI:39127 is_a: CHEBI:30412 [Term] id: CHEBI:48828 name: cobalt(2+) alt_id: CHEBI:48827 alt_id: CHEBI:23337 synonym: "COBALT (II) ION" RELATED [MSDchem:] synonym: "Co(2+)" RELATED [UniProt:] synonym: "Co2+" RELATED [ChEBI:] synonym: "Co(2+)" RELATED [IntEnz:] synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(2+) ion" RELATED [ChEBI:] synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(II) cation" RELATED [ChEBI:] synonym: "cobaltous ion" RELATED [ChEBI:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co/q+2" RELATED InChI [ChEBI:] xref: MSDchem:CO "MSDchem" xref: ChemIDplus:22541-53-3 "CAS Registry Number" xref: Gmelin:6853 "Gmelin Registry Number" is_a: CHEBI:23336 is_a: CHEBI:30412 relationship: is_part_of CHEBI:35696 [Term] id: CHEBI:29036 name: copper(2+) alt_id: CHEBI:23380 alt_id: CHEBI:20882 alt_id: CHEBI:49550 synonym: "Cu(2+)" RELATED [UniProt:] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus:] synonym: "Cu2+" RELATED [ChEBI:] synonym: "Cu(2+)" RELATED [IntEnz:] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) cation" RELATED [ChEBI:] synonym: "cupric ion" RELATED [ChEBI:] synonym: "Cu(II)" RELATED [ChEBI:] synonym: "COPPER (II) ION" RELATED [MSDchem:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15158-11-9 "CAS Registry Number" xref: Gmelin:6855 "Gmelin Registry Number" xref: MSDchem:CU "MSDchem" relationship: is_part_of CHEBI:23414 is_a: CHEBI:23378 is_a: CHEBI:30412 [Term] id: CHEBI:29033 name: iron(2+) alt_id: CHEBI:34754 alt_id: CHEBI:13319 alt_id: CHEBI:13321 alt_id: CHEBI:21129 alt_id: CHEBI:49599 alt_id: CHEBI:24876 synonym: "iron ion(2+)" RELATED [ChemIDplus:] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(II)" RELATED [KEGG COMPOUND:] synonym: "Fe2+" RELATED [KEGG COMPOUND:] synonym: "Ferrous ion" RELATED [KEGG COMPOUND:] synonym: "Iron(2+)" EXACT [KEGG COMPOUND:] synonym: "Fe(2+)" RELATED [IntEnz:] synonym: "FE (II) ION" RELATED [MSDchem:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15438-31-0 "CAS Registry Number" xref: Gmelin:6845 "Gmelin Registry Number" xref: KEGG COMPOUND:C14818 "KEGG COMPOUND" xref: MSDchem:FE2 "MSDchem" is_a: CHEBI:24875 is_a: CHEBI:30412 [Term] id: CHEBI:29035 name: manganese(2+) alt_id: CHEBI:21435 alt_id: CHEBI:49749 alt_id: CHEBI:25156 synonym: "Mn(2+)" RELATED [IntEnz:] synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II)" RELATED [ChemIDplus:] synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus:] synonym: "manganous ion" RELATED [ChemIDplus:] synonym: "MANGANESE (II) ION" RELATED [MSDchem:] synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:16397-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:16397-91-4 "CAS Registry Number" xref: Gmelin:6858 "Gmelin Registry Number" xref: MSDchem:MN "MSDchem" is_a: CHEBI:25155 is_a: CHEBI:30412 [Term] id: CHEBI:16793 name: mercury(2+) alt_id: CHEBI:25200 alt_id: CHEBI:25199 alt_id: CHEBI:49640 alt_id: CHEBI:5714 alt_id: CHEBI:13370 synonym: "Hg(2+)" RELATED [UniProt:] synonym: "Hg(2+)" RELATED [IUPAC:] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II)" RELATED [ChEBI:] synonym: "mercuric ion" RELATED [ChEBI:] synonym: "mercury(2+) ion" RELATED [ChEBI:] synonym: "mercury(II) cation" RELATED [ChEBI:] synonym: "MERCURY (II) ION" RELATED [MSDchem:] synonym: "Hg2+" RELATED [KEGG COMPOUND:] synonym: "Hg(2+)" RELATED [IntEnz:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg/q+2" RELATED InChI [ChEBI:] xref: ChEBI:c0096 "UM-BBD compID" xref: MSDchem:HG "MSDchem" xref: KEGG COMPOUND:C00703 "KEGG COMPOUND" is_a: CHEBI:25197 is_a: CHEBI:30412 is_a: CHEBI:25213 [Term] id: CHEBI:49786 name: nickel(2+) alt_id: CHEBI:49785 alt_id: CHEBI:25517 synonym: "NICKEL (II) ION" RELATED [MSDchem:] synonym: "Ni2+" RELATED [KEGG COMPOUND:] synonym: "Ni(2+)" RELATED [IUPAC:] synonym: "Ni(2+)" RELATED [IntEnz:] synonym: "Nickel, ion (Ni2+)" RELATED [ChemIDplus:] synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelous ion" RELATED [ChEBI:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+2" RELATED InChI [ChEBI:] xref: MSDchem:NI "MSDchem" xref: ChemIDplus:14701-22-5 "CAS Registry Number" xref: Gmelin:6859 "Gmelin Registry Number" is_a: CHEBI:25516 is_a: CHEBI:30412 [Term] id: CHEBI:29105 name: zinc(2+) alt_id: CHEBI:27368 alt_id: CHEBI:49982 alt_id: CHEBI:10113 alt_id: CHEBI:49972 synonym: "Zn(2+)" RELATED [IntEnz:] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus:] synonym: "Zn(II)" RELATED [KEGG COMPOUND:] synonym: "Zn2+" RELATED [KEGG COMPOUND:] synonym: "Zn(2+)" RELATED [IUPAC:] synonym: "zinc cation" RELATED [IUPAC:] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ZINC ION" RELATED [MSDchem:] synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:23713-49-7 "CAS Registry Number" xref: Gmelin:6869 "Gmelin Registry Number" xref: KEGG COMPOUND:C00038 "KEGG COMPOUND" xref: MSDchem:ZN "MSDchem" is_a: CHEBI:27365 is_a: CHEBI:30412 is_a: CHEBI:25213 [Term] id: CHEBI:25213 name: metal cations synonym: "metal ions" RELATED [IntEnz:] is_a: CHEBI:23906 is_a: CHEBI:36915 [Term] id: CHEBI:33504 name: alkali metal cations synonym: "alkali metal cation" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:49713 name: lithium(1+) alt_id: CHEBI:30143 alt_id: CHEBI:49711 synonym: "Li(+)" RELATED [IUPAC:] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus:] synonym: "lithium cation" RELATED [NIST Chemistry WebBook:] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium, ion" RELATED [NIST Chemistry WebBook:] synonym: "LITHIUM ION" RELATED [MSDchem:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15205 "Gmelin Registry Number" xref: ChemIDplus:17341-24-1 "CAS Registry Number" xref: NIST Chemistry WebBook:17341-24-1 "CAS Registry Number" xref: MSDchem:LI "MSDchem" is_a: CHEBI:25414 is_a: CHEBI:33504 [Term] id: CHEBI:29101 name: sodium(1+) alt_id: CHEBI:49766 alt_id: CHEBI:9175 alt_id: CHEBI:26717 synonym: "Na(+)" RELATED [UniProt:] synonym: "Na(+)" RELATED [IntEnz:] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ion" RELATED [UniProt:] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "SODIUM ION" RELATED [MSDchem:] synonym: "Na+" RELATED [KEGG COMPOUND:] synonym: "Na(+)" RELATED [IUPAC:] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15196 "Gmelin Registry Number" xref: ChemIDplus:17341-25-2 "CAS Registry Number" xref: NIST Chemistry WebBook:17341-25-2 "CAS Registry Number" xref: MSDchem:NA "MSDchem" xref: KEGG COMPOUND:C01330 "KEGG COMPOUND" is_a: CHEBI:33504 relationship: is_part_of CHEBI:26714 is_a: CHEBI:37246 is_a: CHEBI:25414 [Term] id: CHEBI:29103 name: potassium(1+) alt_id: CHEBI:8345 alt_id: CHEBI:26219 alt_id: CHEBI:49685 synonym: "K(+)" RELATED [UniProt:] synonym: "K(+)" RELATED [IntEnz:] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium ion" RELATED [UniProt:] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "K+" RELATED [KEGG COMPOUND:] synonym: "K(+)" RELATED [IUPAC:] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "POTASSIUM ION" RELATED [MSDchem:] synonym: "K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15203 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24203-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C00238 "KEGG COMPOUND" xref: MSDchem:K "MSDchem" is_a: CHEBI:33504 is_a: CHEBI:37247 relationship: is_part_of CHEBI:26218 is_a: CHEBI:25414 [Term] id: CHEBI:49847 name: rubidium(1+) alt_id: CHEBI:33495 alt_id: CHEBI:49846 synonym: "Rb(+)" RELATED [IUPAC:] synonym: "rubidium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "RUBIDIUM ION" RELATED [MSDchem:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15208 "Gmelin Registry Number" xref: ChemIDplus:22537-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:22537-38-8 "CAS Registry Number" xref: MSDchem:RB "MSDchem" is_a: CHEBI:25414 is_a: CHEBI:33504 is_a: CHEBI:37126 [Term] id: CHEBI:49547 name: caesium(1+) alt_id: CHEBI:49546 alt_id: CHEBI:33126 synonym: "CESIUM ION" RELATED [MSDchem:] synonym: "Cs(+)" RELATED [IUPAC:] synonym: "caesium" RELATED [IUPAC:] synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium cation" RELATED [NIST Chemistry WebBook:] synonym: "cesium(1+)" RELATED [ChEBI:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cs/q+1" RELATED InChI [ChEBI:] xref: MSDchem:CS "MSDchem" xref: Gmelin:15188 "Gmelin Registry Number" xref: ChemIDplus:18459-37-5 "CAS Registry Number" xref: NIST Chemistry WebBook:18459-37-5 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33504 is_a: CHEBI:37128 [Term] id: CHEBI:33502 name: francium(1+) synonym: "Fr(+)" RELATED [IUPAC:] synonym: "francium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "francium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fr/q+1" RELATED InChI [ChEBI:] xref: Gmelin:348770 "Gmelin Registry Number" is_a: CHEBI:33504 is_a: CHEBI:25414 is_a: CHEBI:37129 [Term] id: CHEBI:33513 name: alkaline earth cations synonym: "alkaline earth cation" RELATED [ChEBI:] synonym: "alkaline earth metal cation" RELATED [ChEBI:] synonym: "alkaline-earth metal cations" RELATED [ChEBI:] is_a: CHEBI:25213 is_a: CHEBI:33299 [Term] id: CHEBI:39123 name: calcium cations synonym: "calcium cation" RELATED [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39124 [Term] id: CHEBI:39099 name: calcium(1+) synonym: "Ca(+)" RELATED [IUPAC:] synonym: "calcium cation" RELATED [NIST Chemistry WebBook:] synonym: "calcium ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "calcium monocation" RELATED [ChEBI:] synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14102-48-8 "CAS Registry Number" xref: Gmelin:75319 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39123 [Term] id: CHEBI:39125 name: barium cations synonym: "barium cation" RELATED [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39126 [Term] id: CHEBI:37137 name: barium(1+) synonym: "Ba(+)" RELATED [IUPAC:] synonym: "barium cation" RELATED [NIST Chemistry WebBook:] synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15181 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16541-35-8 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39125 [Term] id: CHEBI:39127 name: magnesium cations is_a: CHEBI:33513 is_a: CHEBI:39128 [Term] id: CHEBI:33974 name: magnesium(1+) synonym: "magnesium cation" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14581-92-1 "CAS Registry Number" is_a: CHEBI:39127 is_a: CHEBI:25414 [Term] id: CHEBI:39129 name: strontium cations synonym: "strontium cation" RELATED [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33513 is_a: CHEBI:39130 [Term] id: CHEBI:37132 name: strontium(1+) synonym: "Sr(+)" RELATED [IUPAC:] synonym: "strontium cation" RELATED [NIST Chemistry WebBook:] synonym: "strontium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "[Sr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sr/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14701-18-9 "CAS Registry Number" xref: Gmelin:192773 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39129 [Term] id: CHEBI:39132 name: beryllium cations is_a: CHEBI:33513 is_a: CHEBI:39133 [Term] id: CHEBI:30503 name: beryllium(1+) synonym: "Be(+)" RELATED [IUPAC:] synonym: "beryllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14701-08-7 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:39132 [Term] id: CHEBI:33515 name: transition element cations synonym: "transition element cation" RELATED [ChEBI:] synonym: "transition metal cation" RELATED [ChEBI:] is_a: CHEBI:25213 [Term] id: CHEBI:24875 name: iron cations synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:29034 name: iron(3+) alt_id: CHEBI:24877 alt_id: CHEBI:34755 alt_id: CHEBI:13320 alt_id: CHEBI:21130 alt_id: CHEBI:49595 synonym: "Fe(3+)" RELATED [IUPAC:] synonym: "Fe(3+)" RELATED [IntEnz:] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus:] synonym: "Fe(III)" RELATED [KEGG COMPOUND:] synonym: "Fe3+" RELATED [KEGG COMPOUND:] synonym: "Ferric ion" RELATED [KEGG COMPOUND:] synonym: "Iron(3+)" EXACT [KEGG COMPOUND:] synonym: "FE (III) ION" RELATED [MSDchem:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15986 "Gmelin Registry Number" xref: ChemIDplus:20074-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C14819 "KEGG COMPOUND" xref: MSDchem:FE "MSDchem" is_a: CHEBI:24875 is_a: CHEBI:27153 [Term] id: CHEBI:33516 name: chromium cations synonym: "chromium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:33009 name: chromium(4+) synonym: "Cr(4+)" RELATED [IUPAC:] synonym: "chromium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q+4" RELATED InChI [ChEBI:] xref: Gmelin:86586 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33516 [Term] id: CHEBI:33008 name: chromium(5+) synonym: "Cr(5+)" RELATED [IUPAC:] synonym: "chromium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q+5" RELATED InChI [ChEBI:] xref: ChemIDplus:14280-17-2 "CAS Registry Number" xref: Gmelin:62243 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:33516 [Term] id: CHEBI:33007 name: chromium(6+) synonym: "Cr(6+)" RELATED [IUPAC:] synonym: "chromium hexavalent ion" RELATED [ChemIDplus:] synonym: "chromium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI)" RELATED [ChemIDplus:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q+6" RELATED InChI [ChEBI:] xref: ChemIDplus:18540-29-9 "CAS Registry Number" xref: Gmelin:54876 "Gmelin Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33516 [Term] id: CHEBI:49544 name: chromium(3+) alt_id: CHEBI:23236 alt_id: CHEBI:49543 synonym: "Cr(3+)" RELATED [IUPAC:] synonym: "chromic ion" RELATED [ChemIDplus:] synonym: "chromium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III)" RELATED [ChemIDplus:] synonym: "CHROMIUM ION" RELATED [MSDchem:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15996 "Gmelin Registry Number" xref: ChemIDplus:16065-83-1 "CAS Registry Number" xref: UM-BBD:16065-83-1 "CAS Registry Number" xref: ChEBI:c0804 "UM-BBD compID" xref: MSDchem:CR "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:33516 [Term] id: CHEBI:23336 name: cobalt cations synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Co" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:49415 name: cobalt(3+) alt_id: CHEBI:23338 alt_id: CHEBI:49413 synonym: "Co3+" RELATED [ChEBI:] synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) ion" RELATED [ChEBI:] synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) cation" RELATED [ChEBI:] synonym: "cobalt, ion (Co3+)" RELATED [ChemIDplus:] synonym: "cobaltic ion" RELATED [ChEBI:] synonym: "COBALT (III) ION" RELATED [MSDchem:] synonym: "Co" RELATED FORMULA [ChEBI:] synonym: "[Co+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15995 "Gmelin Registry Number" xref: ChemIDplus:22541-63-5 "CAS Registry Number" xref: MSDchem:3CO "MSDchem" is_a: CHEBI:23336 is_a: CHEBI:27153 [Term] id: CHEBI:23378 name: copper cations synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 is_a: CHEBI:37404 [Term] id: CHEBI:49552 name: copper(1+) alt_id: CHEBI:49551 alt_id: CHEBI:23379 synonym: "COPPER (I) ION" RELATED [MSDchem:] synonym: "Cu(1+)" RELATED [UniProt:] synonym: "Cu(+)" RELATED [IUPAC:] synonym: "copper cation" RELATED [NIST Chemistry WebBook:] synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(1+) ion" RELATED [ChEBI:] synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(I) cation" RELATED [ChEBI:] synonym: "copper(I) ion" RELATED [UniProt:] synonym: "cuprous ion" RELATED [ChemIDplus:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu/q+1" RELATED InChI [ChEBI:] xref: MSDchem:CU1 "MSDchem" xref: Gmelin:15189 "Gmelin Registry Number" xref: ChemIDplus:17493-86-6 "CAS Registry Number" xref: NIST Chemistry WebBook:17493-86-6 "CAS Registry Number" is_a: CHEBI:23378 is_a: CHEBI:25414 [Term] id: CHEBI:29037 name: copper(3+) alt_id: CHEBI:23381 alt_id: CHEBI:20883 synonym: "copper(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu3+" RELATED [ChEBI:] synonym: "Cu(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(III) cation" RELATED [ChEBI:] synonym: "Cu(III)" RELATED [ChEBI:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu/q+3" RELATED InChI [ChEBI:] is_a: CHEBI:23378 is_a: CHEBI:27153 [Term] id: CHEBI:25516 name: nickel cations synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] is_a: CHEBI:33515 [Term] id: CHEBI:49423 name: nickel(3+) alt_id: CHEBI:49421 alt_id: CHEBI:25518 synonym: "NICKEL (III) ION" RELATED [MSDchem:] synonym: "Ni3+" RELATED [ChEBI:] synonym: "Ni(3+)" RELATED [IUPAC:] synonym: "Nickel, ion (Ni3+)" RELATED [ChemIDplus:] synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelic ion" RELATED [ChEBI:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+3" RELATED InChI [ChEBI:] xref: MSDchem:3NI "MSDchem" xref: ChemIDplus:22541-64-6 "CAS Registry Number" xref: Gmelin:61153 "Gmelin Registry Number" is_a: CHEBI:25516 is_a: CHEBI:27153 [Term] id: CHEBI:30399 name: nickel(1+) synonym: "Ni+" RELATED [NIST Chemistry WebBook:] synonym: "Ni(+)" RELATED [IUPAC:] synonym: "Nickel cation" RELATED [NIST Chemistry WebBook:] synonym: "Nickel, ion (Ni1+)" RELATED [ChemIDplus:] synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14903-34-5 "CAS Registry Number" xref: NIST Chemistry WebBook:14903-34-5 "CAS Registry Number" xref: Gmelin:15198 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:25516 [Term] id: CHEBI:25155 name: manganese cations synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] is_a: CHEBI:35115 is_a: CHEBI:33515 [Term] id: CHEBI:25158 name: manganese(4+) synonym: "Mn(4+)" RELATED [IUPAC:] synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+4" RELATED InChI [ChEBI:] xref: Gmelin:105683 "Gmelin Registry Number" is_a: CHEBI:25155 is_a: CHEBI:26937 [Term] id: CHEBI:29041 name: manganese(3+) alt_id: CHEBI:49743 alt_id: CHEBI:13383 alt_id: CHEBI:25157 alt_id: CHEBI:21436 synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(3+), ion" RELATED [ChemIDplus:] synonym: "MANGANESE (III) ION" RELATED [MSDchem:] synonym: "Mn(3+)" RELATED [IntEnz:] synonym: "Mn(3+)" RELATED [IUPAC:] synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic ion" RELATED [ChEBI:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q+3" RELATED InChI [ChEBI:] xref: ChemIDplus:14546-48-6 "CAS Registry Number" xref: Gmelin:15999 "Gmelin Registry Number" xref: MSDchem:MN3 "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:25155 [Term] id: CHEBI:35172 name: vanadium cations synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] is_a: CHEBI:35171 is_a: CHEBI:33515 [Term] id: CHEBI:33005 name: vanadium(1+) synonym: "V(+)" RELATED [IUPAC:] synonym: "vanadium cation" RELATED [NIST Chemistry WebBook:] synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(1+), ion" RELATED [ChemIDplus:] synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14782-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14782-33-3 "CAS Registry Number" xref: Gmelin:15209 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:35172 [Term] id: CHEBI:49948 name: vanadium(3+) alt_id: CHEBI:49946 alt_id: CHEBI:33001 synonym: "VANADIUM ION" RELATED [MSDchem:] synonym: "V(3+)" RELATED [IUPAC:] synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(III)" RELATED [ChemIDplus:] synonym: "vanadium, ion(3+)" RELATED [ChemIDplus:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+3" RELATED InChI [ChEBI:] xref: MSDchem:V "MSDchem" xref: Gmelin:16007 "Gmelin Registry Number" xref: ChemIDplus:22541-77-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:35172 [Term] id: CHEBI:33002 name: vanadium(4+) synonym: "V(4+)" RELATED [IUPAC:] synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion(4+)" RELATED [ChemIDplus:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+4" RELATED InChI [ChEBI:] xref: Gmelin:124486 "Gmelin Registry Number" xref: ChemIDplus:22541-76-0 "CAS Registry Number" is_a: CHEBI:26937 is_a: CHEBI:35172 [Term] id: CHEBI:33003 name: vanadium(5+) synonym: "V(5+)" RELATED [IUPAC:] synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium, ion (V5+)" RELATED [ChemIDplus:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V/q+5" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-31-1 "CAS Registry Number" xref: Gmelin:41781 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:35172 [Term] id: CHEBI:27365 name: zinc ions synonym: "zinc ion" RELATED [ChEBI:] is_a: CHEBI:37253 is_a: CHEBI:33515 [Term] id: CHEBI:37255 name: zinc(1+) synonym: "Zn(+)" RELATED [IUPAC:] synonym: "zinc ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "zinc(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc, ion (Zn1+)" RELATED [ChemIDplus:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:15176-26-8 "CAS Registry Number" xref: NIST Chemistry WebBook:15176-26-8 "CAS Registry Number" xref: Gmelin:15217 "Gmelin Registry Number" is_a: CHEBI:27365 is_a: CHEBI:25414 [Term] id: CHEBI:25414 name: monoatomic monocations synonym: "monovalent cation" RELATED [IntEnz:] synonym: "monovalent inorganic cations" RELATED [ChEBI:] synonym: "[*+]" RELATED SMILES [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:30150 name: aluminium(1+) synonym: "Al(+)" RELATED [IUPAC:] synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum cation" RELATED [NIST Chemistry WebBook:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14903-36-7 "CAS Registry Number" xref: Gmelin:15177 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33627 [Term] id: CHEBI:30165 name: boron(1+) synonym: "B(+)" RELATED [IUPAC:] synonym: "Boron cation" RELATED [NIST Chemistry WebBook:] synonym: "Boron, ion (B1+)" RELATED [ChemIDplus:] synonym: "boron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14594-80-0 "CAS Registry Number" xref: NIST Chemistry WebBook:14594-80-0 "CAS Registry Number" xref: Gmelin:39354 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33610 [Term] id: CHEBI:30120 name: chlorine(1+) synonym: "Chlorine cation" RELATED [NIST Chemistry WebBook:] synonym: "Cl(+)" RELATED [IUPAC:] synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15185 "Gmelin Registry Number" xref: NIST Chemistry WebBook:24203-47-2 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33432 [Term] id: CHEBI:15378 name: hydron alt_id: CHEBI:13357 alt_id: CHEBI:5584 alt_id: CHEBI:10744 def: "The general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "H(+)" RELATED [UniProt:] synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydron" EXACT IUPAC_NAME [IUPAC:] synonym: "H(+)" RELATED [IntEnz:] synonym: "H+" RELATED [KEGG COMPOUND:] synonym: "H" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/p+1/fH/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00080 "KEGG COMPOUND" is_a: CHEBI:33252 is_a: CHEBI:33251 is_a: CHEBI:25414 [Term] id: CHEBI:24636 name: proton def: "Nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u." [] synonym: "(1)1H(+)" RELATED [IUPAC:] synonym: "(1)H(+)" RELATED [IUPAC:] synonym: "p" RELATED [IUPAC:] synonym: "p(+)" RELATED [IUPAC:] synonym: "proton" EXACT [ChEBI:] synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "proton" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/p+1/i/hH/fH/q+1/i1+0" RELATED InChI [ChEBI:] xref: ChemIDplus:12408-02-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12408-02-5 "CAS Registry Number" xref: ChEBI:C00080 "KEGG COMPOUND" is_a: CHEBI:15378 relationship: is_part_of CHEBI:29236 is_a: CHEBI:33253 [Term] id: CHEBI:29234 name: triton def: "Nucleus of the (3)H atom." [] synonym: "(3)1H(+)" RELATED [IUPAC:] synonym: "(3)H(+)" RELATED [IUPAC:] synonym: "T(+)" RELATED [IUPAC:] synonym: "t" RELATED [IUPAC:] synonym: "t(+)" RELATED [IUPAC:] synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "triton" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/p+1/i/hT/fH/q+1/i1+2" RELATED InChI [ChEBI:] xref: Gmelin:90855 "Gmelin Registry Number" is_a: CHEBI:15378 relationship: is_part_of CHEBI:29238 [Term] id: CHEBI:29233 name: deuteron def: "Nucleus of the (2)H atom." [] synonym: "(2)1H(+)" RELATED [IUPAC:] synonym: "(2)H(+)" RELATED [IUPAC:] synonym: "D(+)" RELATED [IUPAC:] synonym: "d" RELATED [IUPAC:] synonym: "d(+)" RELATED [IUPAC:] synonym: "deuterium cation" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/p+1/i/hD/fH/q+1/i1+1" RELATED InChI [ChEBI:] xref: Gmelin:12590 "Gmelin Registry Number" xref: ChemIDplus:12597-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14464-47-2 "CAS Registry Number" is_a: CHEBI:15378 relationship: is_part_of CHEBI:29237 [Term] id: CHEBI:30240 name: fluorine(1+) synonym: "F(+)" RELATED [IUPAC:] synonym: "Fluorine cation" RELATED [NIST Chemistry WebBook:] synonym: "fluorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14701-13-4 "CAS Registry Number" xref: Gmelin:15174 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:36895 [Term] id: CHEBI:49482 name: gold(1+) alt_id: CHEBI:30029 alt_id: CHEBI:49480 synonym: "Au(+)" RELATED [IUPAC:] synonym: "gold(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "gold, ion(1+)" RELATED [ChemIDplus:] synonym: "GOLD ION" RELATED [MSDchem:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:20681-14-5 "CAS Registry Number" xref: MSDchem:AU "MSDchem" is_a: CHEBI:25414 is_a: CHEBI:33970 [Term] id: CHEBI:30433 name: indium(1+) synonym: "In(+)" RELATED [IUPAC:] synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/In/q+1" RELATED InChI [ChEBI:] xref: Gmelin:39357 "Gmelin Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37115 [Term] id: CHEBI:33116 name: iodine(1+) synonym: "iodine cation" RELATED [NIST Chemistry WebBook:] synonym: "iodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22541-93-1 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:36897 [Term] id: CHEBI:29352 name: nitrogen(1+) synonym: "N(+)" RELATED [IUPAC:] synonym: "Nitrogen cation" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14158-23-7 "CAS Registry Number" is_a: CHEBI:33268 is_a: CHEBI:25414 [Term] id: CHEBI:30582 name: silicon(1+) synonym: "Si(+)" RELATED [IUPAC:] synonym: "Silicon cation" RELATED [NIST Chemistry WebBook:] synonym: "silicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14067-07-3 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37763 [Term] id: CHEBI:49468 name: silver(1+) alt_id: CHEBI:30051 alt_id: CHEBI:49467 synonym: "Ag(+)" RELATED [IUPAC:] synonym: "Ag(+)" RELATED [IntEnz:] synonym: "Silver ion (1+)" RELATED [NIST Chemistry WebBook:] synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "SILVER ION" RELATED [MSDchem:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14701-21-4 "CAS Registry Number" xref: NIST Chemistry WebBook:14701-21-4 "CAS Registry Number" xref: Gmelin:15176 "Gmelin Registry Number" xref: MSDchem:AG "MSDchem" is_a: CHEBI:25414 is_a: CHEBI:33966 [Term] id: CHEBI:29832 name: sulfur(1+) synonym: "S(+)" RELATED [IUPAC:] synonym: "Sulfur cation" RELATED [NIST Chemistry WebBook:] synonym: "sulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14701-12-3 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:33411 [Term] id: CHEBI:49920 name: thallium(1+) alt_id: CHEBI:49919 alt_id: CHEBI:30438 synonym: "THALLIUM (I) ION" RELATED [MSDchem:] synonym: "Thallium, ion (Tl1+)" RELATED [ChemIDplus:] synonym: "Tl(+)" RELATED [IUPAC:] synonym: "thallium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/q+1" RELATED InChI [ChEBI:] xref: MSDchem:TL "MSDchem" xref: Gmelin:15215 "Gmelin Registry Number" xref: ChemIDplus:22537-56-0 "CAS Registry Number" is_a: CHEBI:25414 is_a: CHEBI:37109 [Term] id: CHEBI:33467 name: phosphorus(1+) synonym: "P(+)" RELATED [IUPAC:] synonym: "phosphorus cation" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q+1" RELATED InChI [ChEBI:] xref: Gmelin:15200 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16427-80-8 "CAS Registry Number" is_a: CHEBI:33466 is_a: CHEBI:25414 [Term] id: CHEBI:25430 name: monoatomic polycations synonym: "monoatomic polycation" RELATED [ChEBI:] synonym: "multivalent inorganic cations" RELATED [ChEBI:] is_a: CHEBI:23906 [Term] id: CHEBI:26937 name: monoatomic tetracations synonym: "monoatomic tetracation" RELATED [ChEBI:] synonym: "tetravalent inorganic cations" RELATED [ChEBI:] synonym: "[*+4]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30550 name: germanium(4+) synonym: "Ge(4+)" RELATED [IUPAC:] synonym: "germanium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ge/q+4" RELATED InChI [ChEBI:] xref: Gmelin:7607 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30180 name: lead(4+) synonym: "Lead, ion (Pb4+)" RELATED [ChemIDplus:] synonym: "Pb(4+)" RELATED [IUPAC:] synonym: "lead(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:15158-12-0 "CAS Registry Number" xref: Gmelin:7611 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37193 [Term] id: CHEBI:49414 name: molybdenum(4+) alt_id: CHEBI:30509 alt_id: CHEBI:49409 synonym: "Mo(4+)" RELATED [IUPAC:] synonym: "Molybdenum, ion (Mo4+)" RELATED [ChemIDplus:] synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "MOLYBDENUM(IV) ION" RELATED [MSDchem:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:21175-08-6 "CAS Registry Number" xref: Gmelin:54125 "Gmelin Registry Number" xref: MSDchem:4MO "MSDchem" is_a: CHEBI:26937 is_a: CHEBI:37239 [Term] id: CHEBI:49789 name: osmium(4+) alt_id: CHEBI:30688 alt_id: CHEBI:49788 synonym: "Os(4+)" RELATED [IUPAC:] synonym: "Osmium, ion(4+)" RELATED [ChemIDplus:] synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os/q+4" RELATED InChI [ChEBI:] xref: Gmelin:105685 "Gmelin Registry Number" xref: ChemIDplus:22542-05-8 "CAS Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:49836 name: platinum(4+) alt_id: CHEBI:49835 alt_id: CHEBI:33399 synonym: "Pt(4+)" RELATED [IUPAC:] synonym: "platinum(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-31-7 "CAS Registry Number" xref: Gmelin:7612 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:49202 [Term] id: CHEBI:30685 name: ruthenium(4+) synonym: "Ru(4+)" RELATED [IUPAC:] synonym: "ruthenium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ru/q+4" RELATED InChI [ChEBI:] xref: Gmelin:186933 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:30584 name: silicon(4+) synonym: "Si(4+)" RELATED [IUPAC:] synonym: "silicon(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q+4" RELATED InChI [ChEBI:] is_a: CHEBI:26937 is_a: CHEBI:37763 [Term] id: CHEBI:30476 name: tin(4+) synonym: "Sn(4+)" RELATED [IUPAC:] synonym: "Tin, ion (Sn4+)" RELATED [ChemIDplus:] synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-50-4 "CAS Registry Number" xref: Gmelin:7616 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:37767 [Term] id: CHEBI:30517 name: tungsten(4+) synonym: "W(4+)" RELATED [IUPAC:] synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+4" RELATED InChI [ChEBI:] xref: Gmelin:105686 "Gmelin Registry Number" is_a: CHEBI:26937 [Term] id: CHEBI:32995 name: uranium(4+) synonym: "U(4+)" RELATED [IUPAC:] synonym: "uranium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:16089-60-4 "CAS Registry Number" xref: Gmelin:7614 "Gmelin Registry Number" is_a: CHEBI:26937 is_a: CHEBI:33500 [Term] id: CHEBI:37264 name: cerium(4+) synonym: "Ce(4+)" RELATED [IUPAC:] synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce/q+4" RELATED InChI [ChEBI:] xref: ChemIDplus:16065-90-0 "CAS Registry Number" xref: Gmelin:7609 "Gmelin Registry Number" is_a: CHEBI:37265 is_a: CHEBI:26937 [Term] id: CHEBI:37294 name: gadolinium(4+) synonym: "Gd(4+)" RELATED [IUPAC:] synonym: "gadolinium(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(4+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(IV) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Gd/q+4" RELATED InChI [ChEBI:] xref: Gmelin:338212 "Gmelin Registry Number" is_a: CHEBI:37285 is_a: CHEBI:26937 [Term] id: CHEBI:27153 name: monoatomic trications synonym: "monoatomic trication" RELATED [ChEBI:] synonym: "trivalent inorganic cations" RELATED [ChEBI:] synonym: "[*+3]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:49470 name: aluminium(3+) alt_id: CHEBI:29106 alt_id: CHEBI:49469 synonym: "Al(3+)" RELATED [IUPAC:] synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ALUMINUM ION" RELATED [MSDchem:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15989 "Gmelin Registry Number" xref: MSDchem:AL "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:33627 [Term] id: CHEBI:49867 name: antimony(3+) alt_id: CHEBI:30302 alt_id: CHEBI:49866 synonym: "Antimony, ion (Sb(3+))" RELATED [ChemIDplus:] synonym: "Sb(3+)" RELATED [IUPAC:] synonym: "antimony(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ANTIMONY (III) ION" RELATED [MSDchem:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[Sb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb/q+3" RELATED InChI [ChEBI:] xref: ChemIDplus:23713-48-6 "CAS Registry Number" xref: Gmelin:40127 "Gmelin Registry Number" xref: MSDchem:SB "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:36922 [Term] id: CHEBI:30168 name: boron(3+) synonym: "B(3+)" RELATED [IUPAC:] synonym: "Boron, ion(3+)" RELATED [ChemIDplus:] synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "boron(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B/q+3" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-21-9 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33610 [Term] id: CHEBI:49591 name: europium(3+) alt_id: CHEBI:32998 alt_id: CHEBI:49590 synonym: "Eu(3+)" RELATED [IUPAC:] synonym: "Europium, ion (Eu3+)" RELATED [ChemIDplus:] synonym: "europium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "europium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "EUROPIUM (III) ION" RELATED [MSDchem:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Eu/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15985 "Gmelin Registry Number" xref: ChemIDplus:22541-18-0 "CAS Registry Number" xref: MSDchem:EU3 "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37267 [Term] id: CHEBI:49496 name: gold(3+) alt_id: CHEBI:49495 alt_id: CHEBI:30026 synonym: "GOLD 3+ ION" RELATED [MSDchem:] synonym: "Au(3+)" RELATED [IUPAC:] synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+), ion" RELATED [ChemIDplus:] synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au/q+3" RELATED InChI [ChEBI:] xref: MSDchem:AU3 "MSDchem" xref: Gmelin:15991 "Gmelin Registry Number" xref: ChemIDplus:16065-91-1 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33970 [Term] id: CHEBI:49664 name: indium(3+) alt_id: CHEBI:30432 alt_id: CHEBI:49663 synonym: "In(3+)" RELATED [IUPAC:] synonym: "Indium, ion(3+)" RELATED [ChemIDplus:] synonym: "indium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "indium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "INDIUM (III) ION" RELATED [MSDchem:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/In/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15998 "Gmelin Registry Number" xref: ChemIDplus:22537-49-1 "CAS Registry Number" xref: MSDchem:IN "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37115 [Term] id: CHEBI:49746 name: lutetium(3+) alt_id: CHEBI:33000 alt_id: CHEBI:49744 synonym: "Lu(3+)" RELATED [IUPAC:] synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "LUTETIUM (III) ION" RELATED [MSDchem:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "[Lu+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Lu/q+3" RELATED InChI [ChEBI:] xref: Gmelin:16005 "Gmelin Registry Number" xref: MSDchem:LU "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37301 [Term] id: CHEBI:49812 name: osmium(3+) alt_id: CHEBI:49811 alt_id: CHEBI:30690 synonym: "OSMIUM ION" RELATED [MSDchem:] synonym: "Os(3+)" RELATED [IUPAC:] synonym: "osmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "osmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os/q+3" RELATED InChI [ChEBI:] xref: MSDchem:OS "MSDchem" xref: Gmelin:40118 "Gmelin Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:33398 name: platinum(3+) synonym: "Pt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "platinum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt/q+3" RELATED InChI [ChEBI:] xref: Gmelin:251430 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:49202 [Term] id: CHEBI:49862 name: ruthenium(3+) alt_id: CHEBI:49861 alt_id: CHEBI:30683 synonym: "RUTHENIUM ION" RELATED [MSDchem:] synonym: "Ru(3+)" RELATED [IUPAC:] synonym: "Ruthenium, ion (Ru3+)" RELATED [ChemIDplus:] synonym: "ruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ru/q+3" RELATED InChI [ChEBI:] xref: MSDchem:RU "MSDchem" xref: ChemIDplus:22541-88-4 "CAS Registry Number" xref: Gmelin:40123 "Gmelin Registry Number" is_a: CHEBI:27153 [Term] id: CHEBI:30439 name: thallium(3+) synonym: "Thallium, ion" RELATED [ChemIDplus:] synonym: "Tl(3+)" RELATED [IUPAC:] synonym: "thallium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/q+3" RELATED InChI [ChEBI:] xref: ChemIDplus:14627-67-9 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37109 [Term] id: CHEBI:32994 name: uranium(3+) synonym: "U(3+)" RELATED [IUPAC:] synonym: "uranium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+3" RELATED InChI [ChEBI:] xref: Gmelin:40124 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:33500 [Term] id: CHEBI:49980 name: ytterbium(3+) alt_id: CHEBI:33383 alt_id: CHEBI:49979 synonym: "Yb(3+)" RELATED [IUPAC:] synonym: "ytterbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "ytterbium, ion(3+)" RELATED [ChemIDplus:] synonym: "YTTERBIUM (III) ION" RELATED [MSDchem:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "[Yb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Yb/q+3" RELATED InChI [ChEBI:] xref: Gmelin:16014 "Gmelin Registry Number" xref: ChemIDplus:18923-27-8 "CAS Registry Number" xref: MSDchem:YB "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37300 [Term] id: CHEBI:49962 name: yttrium(3+) alt_id: CHEBI:33332 alt_id: CHEBI:49961 synonym: "Y(3+)" RELATED [IUPAC:] synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "YTTRIUM (III) ION" RELATED [MSDchem:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y/q+3" RELATED InChI [ChEBI:] xref: Gmelin:16013 "Gmelin Registry Number" xref: ChemIDplus:22537-40-2 "CAS Registry Number" xref: MSDchem:YT3 "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37203 [Term] id: CHEBI:49618 name: gadolinium(3+) alt_id: CHEBI:49617 alt_id: CHEBI:33518 alt_id: CHEBI:49619 synonym: "GADOLINIUM ION" RELATED [MSDchem:] synonym: "Gd(3+)" RELATED [IUPAC:] synonym: "gadolinium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Gd/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15988 "Gmelin Registry Number" xref: ChemIDplus:22541-19-1 "CAS Registry Number" xref: MSDchem:GD "MSDchem" is_a: CHEBI:27153 is_a: CHEBI:37285 [Term] id: CHEBI:49902 name: terbium(3+) alt_id: CHEBI:49901 alt_id: CHEBI:37087 synonym: "TERBIUM(III) ION" RELATED [MSDchem:] synonym: "Tb(3+)" RELATED [IUPAC:] synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "[Tb+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tb/q+3" RELATED InChI [ChEBI:] xref: MSDchem:TB "MSDchem" xref: ChemIDplus:22541-20-4 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37284 [Term] id: CHEBI:49701 name: lanthanum(3+) alt_id: CHEBI:49700 alt_id: CHEBI:37235 synonym: "LANTHANUM (III) ION" RELATED [MSDchem:] synonym: "La(3+)" RELATED [IUPAC:] synonym: "lanthanum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "lanthanum(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La/q+3" RELATED InChI [ChEBI:] xref: MSDchem:LA "MSDchem" xref: Gmelin:16004 "Gmelin Registry Number" xref: ChemIDplus:16096-89-2 "CAS Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37215 [Term] id: CHEBI:48782 name: cerium(3+) alt_id: CHEBI:48780 alt_id: CHEBI:37263 synonym: "CERIUM (III) ION" RELATED [MSDchem:] synonym: "Ce(3+)" RELATED [IUPAC:] synonym: "cerium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce/q+3" RELATED InChI [ChEBI:] xref: MSDchem:CE "MSDchem" xref: ChemIDplus:18923-26-7 "CAS Registry Number" xref: Gmelin:40115 "Gmelin Registry Number" is_a: CHEBI:27153 is_a: CHEBI:37265 [Term] id: CHEBI:49650 name: holmium(3+) alt_id: CHEBI:37320 alt_id: CHEBI:49649 synonym: "Ho(3+)" RELATED [IUPAC:] synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "HOLMIUM (III) ATOM" RELATED [MSDchem:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "[Ho+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ho/q+3" RELATED InChI [ChEBI:] xref: Gmelin:15997 "Gmelin Registry Number" xref: ChemIDplus:22541-22-6 "CAS Registry Number" xref: MSDchem:HO3 "MSDchem" is_a: CHEBI:37297 is_a: CHEBI:27153 [Term] id: CHEBI:33422 name: monoatomic pentacations synonym: "monoatomic pentacation" RELATED [ChEBI:] synonym: "[*+5]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:30511 name: molybdenum(5+) synonym: "Mo(5+)" RELATED [IUPAC:] synonym: "Molybdenum, ion (Mo5+)" RELATED [ChemIDplus:] synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+5" RELATED InChI [ChEBI:] xref: Gmelin:17731 "Gmelin Registry Number" xref: ChemIDplus:22541-84-0 "CAS Registry Number" is_a: CHEBI:33422 is_a: CHEBI:37239 [Term] id: CHEBI:30516 name: tungsten(5+) synonym: "W(5+)" RELATED [IUPAC:] synonym: "tungsten(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+5" RELATED InChI [ChEBI:] is_a: CHEBI:33422 [Term] id: CHEBI:32991 name: uranium(5+) synonym: "U(5+)" RELATED [IUPAC:] synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+5" RELATED InChI [ChEBI:] xref: Gmelin:17735 "Gmelin Registry Number" is_a: CHEBI:33422 is_a: CHEBI:33500 [Term] id: CHEBI:33423 name: monoatomic hexacations synonym: "monoatomic hexacation" RELATED [ChEBI:] synonym: "[*+6]" RELATED SMILES [ChEBI:] is_a: CHEBI:25430 [Term] id: CHEBI:49446 name: molybdenum(6+) alt_id: CHEBI:49445 alt_id: CHEBI:30510 synonym: "MOLYBDENUM(VI) ION" RELATED [MSDchem:] synonym: "Mo(6+)" RELATED [IUPAC:] synonym: "Molybdenum, ion (Mo(6+))" RELATED [ChemIDplus:] synonym: "molybdenum(6+)" EXACT [IUPAC:] synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] synonym: "[Mo+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo/q+6" RELATED InChI [ChEBI:] xref: MSDchem:6MO "MSDchem" xref: ChemIDplus:16065-87-5 "CAS Registry Number" xref: Gmelin:8440 "Gmelin Registry Number" is_a: CHEBI:33423 is_a: CHEBI:37239 [Term] id: CHEBI:49955 name: tungsten(6+) alt_id: CHEBI:30515 alt_id: CHEBI:49954 synonym: "Tungsten, ion (W6+)" RELATED [ChemIDplus:] synonym: "W(6+)" RELATED [IUPAC:] synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "TUNGSTEN ION" RELATED [MSDchem:] synonym: "W" RELATED FORMULA [ChEBI:] synonym: "[W+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W/q+6" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-27-1 "CAS Registry Number" xref: Gmelin:8443 "Gmelin Registry Number" xref: MSDchem:W "MSDchem" is_a: CHEBI:33423 [Term] id: CHEBI:32992 name: uranium(6+) synonym: "U(6+)" RELATED [IUPAC:] synonym: "uranium(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(VI) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U+6]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U/q+6" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-40-8 "CAS Registry Number" xref: Gmelin:8442 "Gmelin Registry Number" is_a: CHEBI:33423 is_a: CHEBI:33500 [Term] id: CHEBI:22563 name: anions def: "An anion is a monoatomic or polyatomic species having one or more elementary charges of the electron." [] synonym: "anion" EXACT IUPAC_NAME [IUPAC:] synonym: "anions" EXACT [IUPAC:] is_a: CHEBI:24870 relationship: is_part_of CHEBI:24866 [Term] id: CHEBI:33273 name: polyatomic anions def: "A polyatomic anion is an anion consisting of more than one atom." [] synonym: "polyatomic anion" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36358 [Term] id: CHEBI:35406 name: oxoanions alt_id: CHEBI:33436 alt_id: CHEBI:33274 def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." [] synonym: "oxoacid anions" RELATED [ChEBI:] synonym: "oxoanion" RELATED [ChEBI:] is_a: CHEBI:25741 is_a: CHEBI:33273 [Term] id: CHEBI:29067 name: carboxylic acid anions alt_id: CHEBI:13945 alt_id: CHEBI:13626 alt_id: CHEBI:23026 is_a: CHEBI:25696 is_a: CHEBI:35406 is_a: CHEBI:36586 [Term] id: CHEBI:33721 name: carbohydrate acid anions synonym: "carbohydrate acid anion" RELATED [ChEBI:] is_a: CHEBI:23008 is_a: CHEBI:29067 [Term] id: CHEBI:22289 name: aldaric acid anions synonym: "aldarate" RELATED [ChEBI:] synonym: "aldarates" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:24576 name: hexaric acid anions synonym: "hexarate" RELATED [ChEBI:] synonym: "hexarates" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48870 name: idaric acid anions alt_id: CHEBI:24764 alt_id: CHEBI:33877 synonym: "idarates" RELATED [ChEBI:] synonym: "idarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35384 name: idarate(1-) synonym: "hydrogen idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48870 relationship: is_conjugate_base_of CHEBI:24765 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:35385 [Term] id: CHEBI:35386 name: D-idarate(1-) synonym: "hydrogen D-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35384 relationship: is_conjugate_base_of CHEBI:21041 relationship: is_enantiomer_of CHEBI:35387 relationship: is_conjugate_acid_of CHEBI:21040 [Term] id: CHEBI:35387 name: L-idarate(1-) synonym: "hydrogen L-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35384 relationship: is_conjugate_base_of CHEBI:21333 relationship: is_enantiomer_of CHEBI:35386 relationship: is_conjugate_acid_of CHEBI:21332 [Term] id: CHEBI:35385 name: idarate(2-) synonym: "idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48870 relationship: is_conjugate_base_of CHEBI:35384 [Term] id: CHEBI:21040 name: D-idarate(2-) synonym: "D-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] relationship: is_enantiomer_of CHEBI:21332 is_a: CHEBI:35385 relationship: is_conjugate_base_of CHEBI:35386 [Term] id: CHEBI:21332 name: L-idarate(2-) synonym: "L-idarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] relationship: is_enantiomer_of CHEBI:21040 is_a: CHEBI:35385 relationship: is_conjugate_base_of CHEBI:35387 [Term] id: CHEBI:48917 name: mannaric acid anions alt_id: CHEBI:33878 alt_id: CHEBI:25160 synonym: "mannarates" RELATED [ChEBI:] synonym: "mannarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35388 name: mannarate(1-) synonym: "hydrogen mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48917 relationship: is_conjugate_base_of CHEBI:25161 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37539 [Term] id: CHEBI:21048 name: D-mannarate(1-) synonym: "hydrogen D-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21049 is_a: CHEBI:35388 relationship: is_enantiomer_of CHEBI:21358 relationship: is_conjugate_acid_of CHEBI:37535 [Term] id: CHEBI:21358 name: L-mannarate(1-) synonym: "hydrogen L-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21359 is_a: CHEBI:35388 relationship: is_enantiomer_of CHEBI:21048 relationship: is_conjugate_acid_of CHEBI:37536 [Term] id: CHEBI:37539 name: mannarate(2-) synonym: "mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48917 relationship: is_conjugate_base_of CHEBI:35388 [Term] id: CHEBI:37535 name: D-mannarate(2-) synonym: "D-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37539 relationship: is_enantiomer_of CHEBI:37536 relationship: is_conjugate_base_of CHEBI:21048 [Term] id: CHEBI:37536 name: L-mannarate(2-) synonym: "L-mannarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37539 relationship: is_enantiomer_of CHEBI:37535 relationship: is_conjugate_base_of CHEBI:21358 [Term] id: CHEBI:48916 name: altraric acid anions alt_id: CHEBI:26846 alt_id: CHEBI:33879 synonym: "altrarate" RELATED [ChEBI:] synonym: "altrarates" RELATED [ChEBI:] synonym: "talarate" RELATED [ChEBI:] synonym: "talarates" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35389 name: altrarate(1-) synonym: "hydrogen altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "talarate" RELATED [ChEBI:] synonym: "talarate(1-)" RELATED [ChEBI:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48916 relationship: is_conjugate_base_of CHEBI:26847 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37545 [Term] id: CHEBI:21100 name: D-altrarate(1-) synonym: "D-talarate" RELATED [ChEBI:] synonym: "hydrogen D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21101 is_a: CHEBI:35389 relationship: is_enantiomer_of CHEBI:21397 relationship: is_conjugate_acid_of CHEBI:37546 [Term] id: CHEBI:21397 name: L-altrarate(1-) synonym: "L-talarate" RELATED [ChEBI:] synonym: "hydrogen L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21398 is_a: CHEBI:35389 relationship: is_enantiomer_of CHEBI:21100 relationship: is_conjugate_acid_of CHEBI:37547 [Term] id: CHEBI:37545 name: altrarate(2-) synonym: "altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48916 relationship: is_conjugate_base_of CHEBI:35389 [Term] id: CHEBI:37546 name: D-altrarate(2-) synonym: "D-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37545 relationship: is_enantiomer_of CHEBI:37547 relationship: is_conjugate_base_of CHEBI:21100 [Term] id: CHEBI:37547 name: L-altrarate(2-) synonym: "L-altrarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37545 relationship: is_enantiomer_of CHEBI:37546 relationship: is_conjugate_base_of CHEBI:21397 [Term] id: CHEBI:48871 name: galactaric acid anions alt_id: CHEBI:24136 alt_id: CHEBI:33799 synonym: "galactarate" RELATED [ChEBI:] synonym: "galactarates" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:16537 name: galactarate(2-) alt_id: CHEBI:14285 alt_id: CHEBI:12929 alt_id: CHEBI:24135 alt_id: CHEBI:20944 synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "galactarate" RELATED [IntEnz:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-/fC6H8O8/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1065131 "Gmelin Registry Number" xref: Beilstein:3909240 "Beilstein Registry Number" is_a: CHEBI:48871 relationship: is_conjugate_base_of CHEBI:35390 is_a: CHEBI:28965 [Term] id: CHEBI:16590 name: O-feruloylgalactarate alt_id: CHEBI:12690 alt_id: CHEBI:21953 alt_id: CHEBI:7684 relationship: has_functional_parent CHEBI:48871 [Term] id: CHEBI:35390 name: galactarate(1-) synonym: "(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen meso-galactarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-/fC6H9O8/h11H/q-1/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:48871 relationship: is_conjugate_acid_of CHEBI:16537 is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30852 [Term] id: CHEBI:48914 name: glucaric acid anions alt_id: CHEBI:33800 alt_id: CHEBI:24257 synonym: "glucarate" RELATED [ChEBI:] synonym: "glucarates" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35392 name: glucarate(1-) synonym: "hydrogen glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48914 relationship: is_conjugate_base_of CHEBI:17301 relationship: is_conjugate_acid_of CHEBI:30613 [Term] id: CHEBI:33801 name: D-glucarate(1-) synonym: "hydrogen D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:16002 relationship: is_conjugate_acid_of CHEBI:30612 is_a: CHEBI:35392 [Term] id: CHEBI:35453 name: 5-dehydro-4-deoxy-D-glucarate(1-) synonym: "hydrogen 3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:33801 relationship: is_conjugate_base_of CHEBI:16369 relationship: is_conjugate_acid_of CHEBI:42819 [Term] id: CHEBI:30613 name: glucarate(2-) alt_id: CHEBI:24256 alt_id: CHEBI:14311 synonym: "glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "glucarate" RELATED [IntEnz:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48914 relationship: is_conjugate_base_of CHEBI:35392 [Term] id: CHEBI:30612 name: D-glucarate(2-) alt_id: CHEBI:12953 alt_id: CHEBI:20980 alt_id: CHEBI:42731 synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucarate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucarate" RELATED [IntEnz:] synonym: "D-GLUCARATE" RELATED [MSDchem:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1/fC6H8O8/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3909239 "Beilstein Registry Number" xref: Gmelin:407929 "Gmelin Registry Number" xref: ChEBI:C00818 "KEGG COMPOUND" xref: MSDchem:GKR "MSDchem" relationship: is_conjugate_base_of CHEBI:33801 is_a: CHEBI:30613 [Term] id: CHEBI:42819 name: 5-dehydro-4-deoxy-D-glucarate(2-) alt_id: CHEBI:43704 alt_id: CHEBI:42815 alt_id: CHEBI:35454 synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "5-dehydro-4-deoxy-D-glucarate" RELATED [IntEnz:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1/fC6H6O7/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00679 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30612 relationship: is_conjugate_base_of CHEBI:35453 [Term] id: CHEBI:48915 name: allaric acid anions alt_id: CHEBI:22284 alt_id: CHEBI:33876 synonym: "allarates" RELATED [ChEBI:] synonym: "alarate" RELATED [ChEBI:] is_a: CHEBI:24576 [Term] id: CHEBI:35383 name: allarate(1-) synonym: "hydrogen allarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:48915 relationship: is_conjugate_base_of CHEBI:22285 relationship: is_conjugate_acid_of CHEBI:37571 is_a: CHEBI:35695 [Term] id: CHEBI:37571 name: allarate(2-) synonym: "allarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+/fC6H8O8/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:48915 relationship: is_conjugate_base_of CHEBI:35383 [Term] id: CHEBI:25895 name: pentaric acid anions synonym: "pentarate" RELATED [ChEBI:] synonym: "pentarates" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:48918 name: arabinaric acid anions alt_id: CHEBI:33880 alt_id: CHEBI:22591 synonym: "arabinarate" RELATED [ChEBI:] synonym: "arabinarates" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:35393 name: arabinarate(1-) synonym: "hydrogen arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:48918 relationship: is_conjugate_base_of CHEBI:22592 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:37540 [Term] id: CHEBI:20909 name: D-arabinarate(1-) synonym: "hydrogen D-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:20910 relationship: is_enantiomer_of CHEBI:21225 is_a: CHEBI:35393 relationship: is_conjugate_acid_of CHEBI:37543 [Term] id: CHEBI:21225 name: L-arabinarate(1-) synonym: "hydrogen L-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21226 relationship: is_enantiomer_of CHEBI:20909 is_a: CHEBI:35393 relationship: is_conjugate_acid_of CHEBI:37544 [Term] id: CHEBI:37540 name: arabinarate(2-) synonym: "arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:48918 relationship: is_conjugate_base_of CHEBI:35393 [Term] id: CHEBI:37543 name: D-arabinarate(2-) synonym: "D-arabinarate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1/fC5H6O7/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37540 relationship: is_enantiomer_of CHEBI:37544 relationship: is_conjugate_base_of CHEBI:20909 [Term] id: CHEBI:37544 name: L-arabinarate(2-) synonym: "L-arabinarate" RELATED [ChEBI:] synonym: "C5H6O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m1/s1/fC5H6O7/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37540 relationship: is_enantiomer_of CHEBI:37543 relationship: is_conjugate_base_of CHEBI:21225 [Term] id: CHEBI:48919 name: ribaric acid anions alt_id: CHEBI:33881 alt_id: CHEBI:26550 synonym: "ribarates" RELATED [ChEBI:] synonym: "ribarate" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:48922 name: ribarate(2-) is_a: CHEBI:48919 relationship: is_conjugate_base_of CHEBI:35394 [Term] id: CHEBI:35394 name: ribarate(1-) is_a: CHEBI:48919 relationship: is_conjugate_base_of CHEBI:26551 is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:48922 [Term] id: CHEBI:48920 name: xylaric acid anions alt_id: CHEBI:33882 alt_id: CHEBI:27336 synonym: "xylarates" RELATED [ChEBI:] synonym: "xylarate" RELATED [ChEBI:] is_a: CHEBI:25895 [Term] id: CHEBI:48921 name: xylarate(2-) is_a: CHEBI:48920 relationship: is_conjugate_base_of CHEBI:35395 [Term] id: CHEBI:35395 name: xylarate(1-) is_a: CHEBI:48920 relationship: is_conjugate_base_of CHEBI:27337 relationship: is_conjugate_acid_of CHEBI:48921 is_a: CHEBI:35695 [Term] id: CHEBI:33798 name: tetraric acid anions synonym: "tetrarate" RELATED [ChEBI:] synonym: "tetrarates" RELATED [ChEBI:] is_a: CHEBI:22289 [Term] id: CHEBI:35396 name: tartaric acid anions is_a: CHEBI:33798 [Term] id: CHEBI:30929 name: 2,3-dihydroxybutanedioate alt_id: CHEBI:26850 synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/fC4H4O6/q-2" RELATED InChI [ChEBI:] xref: Beilstein:1876435 "Beilstein Registry Number" is_a: CHEBI:35396 relationship: is_conjugate_base_of CHEBI:48929 [Term] id: CHEBI:30928 name: meso-tartrate(2-) alt_id: CHEBI:12824 alt_id: CHEBI:25207 synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(2R,3S)-tartrate" RELATED [ChEBI:] synonym: "erythrarate" RELATED [ChEBI:] synonym: "meso-tartrate" RELATED [IntEnz:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+/fC4H4O6/q-2" RELATED InChI [ChEBI:] xref: Gmelin:326908 "Gmelin Registry Number" xref: Beilstein:3906377 "Beilstein Registry Number" is_a: CHEBI:30929 relationship: is_conjugate_base_of CHEBI:35400 [Term] id: CHEBI:15193 name: tartrate(2-) synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "tartrate" RELATED [IntEnz:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] xref: Beilstein:5740673 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35397 is_a: CHEBI:30929 [Term] id: CHEBI:30927 name: D-tartrate(2-) alt_id: CHEBI:18807 alt_id: CHEBI:11077 synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(2S,3S)-tartrate" RELATED [ChEBI:] synonym: "(-)-tartrate" RELATED [ChEBI:] synonym: "D-threarate" RELATED [ChEBI:] synonym: "(S,S)-tartrate" RELATED [IntEnz:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1/fC4H4O6/q-2" RELATED InChI [ChEBI:] xref: Gmelin:326909 "Gmelin Registry Number" xref: Beilstein:5740672 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35399 relationship: is_enantiomer_of CHEBI:30924 is_a: CHEBI:15193 [Term] id: CHEBI:30924 name: L-tartrate(2-) alt_id: CHEBI:11018 alt_id: CHEBI:10961 alt_id: CHEBI:18711 synonym: "(+)-tartrate" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxysuccinate" RELATED [ChEBI:] synonym: "(2R,3R)-tartrate" RELATED [ChEBI:] synonym: "(R,R)-Tartrate" RELATED [KEGG COMPOUND:] synonym: "L-threarate" RELATED [ChEBI:] synonym: "(R,R)-tartrate" RELATED [IntEnz:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1/fC4H4O6/q-2" RELATED InChI [ChEBI:] xref: Gmelin:305937 "Gmelin Registry Number" xref: Beilstein:3906378 "Beilstein Registry Number" xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:35398 relationship: is_enantiomer_of CHEBI:30927 is_a: CHEBI:15193 [Term] id: CHEBI:48929 name: 3-carboxy-2,3-dihydroxypropanoate synonym: "3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3905887 "Beilstein Registry Number" is_a: CHEBI:35396 relationship: is_conjugate_acid_of CHEBI:30929 relationship: is_conjugate_base_of CHEBI:15674 [Term] id: CHEBI:35397 name: tartrate(1-) synonym: "rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:26849 relationship: is_conjugate_acid_of CHEBI:15193 is_a: CHEBI:48929 [Term] id: CHEBI:35398 name: L-tartrate(1-) synonym: "(2R,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35397 relationship: is_conjugate_base_of CHEBI:15671 relationship: is_enantiomer_of CHEBI:35399 relationship: is_conjugate_acid_of CHEBI:30924 [Term] id: CHEBI:35399 name: D-tartrate(1-) synonym: "(2S,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1/fC4H5O6/h7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326915 "Gmelin Registry Number" xref: Beilstein:3905888 "Beilstein Registry Number" is_a: CHEBI:35397 relationship: is_conjugate_base_of CHEBI:15672 relationship: is_enantiomer_of CHEBI:35398 relationship: is_conjugate_acid_of CHEBI:30927 [Term] id: CHEBI:35400 name: meso-tartrate(1-) synonym: "rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen (2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H4O6.H/q-2;+1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:15673 relationship: is_conjugate_acid_of CHEBI:30928 is_a: CHEBI:48929 [Term] id: CHEBI:48930 name: (2R,3S)-3-carboxy-2,3-dihydroxypropanoate synonym: "(2R,3S)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H5O6/h7H/q-1/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:326917 "Gmelin Registry Number" is_a: CHEBI:35400 relationship: is_enantiomer_of CHEBI:48931 [Term] id: CHEBI:48931 name: (2S,3R)-3-carboxy-2,3-dihydroxypropanoate synonym: "(2S,3R)-3-carboxy-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](O)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+/fC4H5O6/h7H/q-1/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:326916 "Gmelin Registry Number" is_a: CHEBI:35400 relationship: is_enantiomer_of CHEBI:48930 [Term] id: CHEBI:24961 name: ketoaldonates synonym: "ketoaldonate" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:16064 name: keto-3-deoxy-D-manno-octulosonate alt_id: CHEBI:20005 alt_id: CHEBI:11787 alt_id: CHEBI:11789 synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxyoctulosonate" RELATED [ChEBI:] synonym: "3-deoxy-D-manno-octulosonate" RELATED [IntEnz:] synonym: "C8H13O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1/fC8H13O8/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01187 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32817 is_a: CHEBI:24961 [Term] id: CHEBI:37448 name: 2-dehydro-3-deoxy-L-fuconate alt_id: CHEBI:11556 alt_id: CHEBI:19534 synonym: "2-dehydro-3-deoxy-L-fuconate" EXACT [IntEnz:] synonym: "3,6-dideoxy-L-threo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1/fC6H9O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:16950 is_a: CHEBI:33769 relationship: has_functional_parent CHEBI:21291 [Term] id: CHEBI:28023 name: 2-dehydro-D-galactonate alt_id: CHEBI:1065 alt_id: CHEBI:19538 synonym: "D-lyxo-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatosonate" RELATED [ChEBI:] synonym: "2-Dehydro-D-galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03342 "KEGG COMPOUND" is_a: CHEBI:24961 is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:24148 [Term] id: CHEBI:16699 name: 2-dehydro-3-deoxy-D-arabinonate alt_id: CHEBI:11545 alt_id: CHEBI:19531 alt_id: CHEBI:11554 alt_id: CHEBI:19524 alt_id: CHEBI:11553 alt_id: CHEBI:1054 alt_id: CHEBI:19525 synonym: "(4S)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-arabinonate" EXACT [IntEnz:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1/fC5H7O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:24961 is_a: CHEBI:33764 relationship: has_functional_parent CHEBI:16157 relationship: is_conjugate_base_of CHEBI:1060 [Term] id: CHEBI:35173 name: 2-dehydro-3-deoxy-L-arabinonate alt_id: CHEBI:19532 alt_id: CHEBI:1063 alt_id: CHEBI:11555 alt_id: CHEBI:17238 alt_id: CHEBI:19536 alt_id: CHEBI:11557 synonym: "(4R)-4,5-dihydroxy-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-L-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-L-pentonate" RELATED [IntEnz:] synonym: "C5H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1/fC5H7O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:17647 relationship: has_functional_parent CHEBI:16501 [Term] id: CHEBI:16669 name: 5-dehydro-2-deoxy-D-gluconate alt_id: CHEBI:2047 alt_id: CHEBI:12115 alt_id: CHEBI:20560 synonym: "2-deoxy-D-threo-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "5-dehydro-2-deoxy-D-gluconate" EXACT [IntEnz:] synonym: "C6H9O6" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1/fC6H9O6/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03932 "KEGG COMPOUND" is_a: CHEBI:24961 relationship: has_functional_parent CHEBI:18391 [Term] id: CHEBI:28326 name: 2-dehydro-D-xylonate alt_id: CHEBI:19542 alt_id: CHEBI:1069 synonym: "D-threo-pent-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-xylonate" EXACT [KEGG COMPOUND:] synonym: "C5H7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1/fC5H7O6/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6633130 "Beilstein Registry Number" xref: KEGG COMPOUND:C02928 "KEGG COMPOUND" is_a: CHEBI:24961 is_a: CHEBI:27346 relationship: has_functional_parent CHEBI:17746 [Term] id: CHEBI:25506 name: neuraminates relationship: is_conjugate_base_of CHEBI:25508 is_a: CHEBI:24961 [Term] id: CHEBI:21663 name: N-acylneuraminates synonym: "N-acylneuraminate" RELATED [ChEBI:] is_a: CHEBI:25506 [Term] id: CHEBI:21619 name: N-acetylneuraminates synonym: "N-acetylneuraminate" RELATED [ChEBI:] is_a: CHEBI:21663 [Term] id: CHEBI:35418 name: N-acetylneuraminate alt_id: CHEBI:21617 alt_id: CHEBI:33987 alt_id: CHEBI:12579 alt_id: CHEBI:12471 synonym: "5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylneuraminate" EXACT [IntEnz:] synonym: "C11H18NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1/fC11H18NO9/h12H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:21619 relationship: is_conjugate_base_of CHEBI:17012 [Term] id: CHEBI:27438 name: N-acetylneuraminate 9-phosphate alt_id: CHEBI:21618 alt_id: CHEBI:7215 synonym: "5-acetamido-3,5-dideoxy-9-phosphonato-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-9-phosphonato-D-glycero-D-galacto-2-nonulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylneuraminate 9-phosphate" EXACT [KEGG COMPOUND:] synonym: "C11H17NO12P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-3/t5-,6+,7+,8+,9+,11?/m0/s1/fC11H17NO12P/h12H/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06241 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35418 is_a: CHEBI:22529 [Term] id: CHEBI:29065 name: N-acetyl-O-acetylneuraminates alt_id: CHEBI:21568 alt_id: CHEBI:12450 synonym: "N-acetyl-O-acetylneuraminate" RELATED [IntEnz:] is_a: CHEBI:21619 [Term] id: CHEBI:29006 name: N-acetyl-4-O-acetylneuraminate alt_id: CHEBI:21495 alt_id: CHEBI:12440 synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-4-O-acetyl-neuraminate" RELATED [IntEnz:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:32844 is_a: CHEBI:29065 [Term] id: CHEBI:28944 name: N-acetyl-7-O-acetylneuraminate alt_id: CHEBI:21497 alt_id: CHEBI:7107 synonym: "5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-7-O-acetylneuraminate" EXACT [KEGG COMPOUND:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)C(O)CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10+,11+,13-/m0/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04016 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21498 is_a: CHEBI:29065 [Term] id: CHEBI:28999 name: N-acetyl-9-O-acetylneuraminate alt_id: CHEBI:7108 alt_id: CHEBI:21499 synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-9-O-acetylneuraminate" EXACT [KEGG COMPOUND:] synonym: "C13H20NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1/fC13H20NO10/h14H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04017 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21500 is_a: CHEBI:29065 [Term] id: CHEBI:29025 name: N-glycoloylneuraminate alt_id: CHEBI:21729 alt_id: CHEBI:7286 synonym: "3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycoloyl-neuraminate" RELATED [KEGG COMPOUND:] synonym: "N-Glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "NeuNGc" RELATED [KEGG COMPOUND:] synonym: "C11H18NO10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1/fC11H18NO10/h12H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03410 "KEGG COMPOUND" is_a: CHEBI:21663 [Term] id: CHEBI:25505 name: neuraminate synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO8" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(N)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1/fC9H16NO8/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:25506 relationship: is_conjugate_base_of CHEBI:27851 [Term] id: CHEBI:22651 name: ascorbate is_a: CHEBI:22586 is_a: CHEBI:24961 relationship: is_conjugate_base_of CHEBI:22652 [Term] id: CHEBI:38290 name: L-ascorbate alt_id: CHEBI:13082 alt_id: CHEBI:13861 synonym: "L-ascorbate(1-)" RELATED [ChEBI:] synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Ascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbate" EXACT [KEGG COMPOUND:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] synonym: "ascorbate" RELATED [IntEnz:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1/fC6H7O6/h9h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:299-36-5 "CAS Registry Number" xref: Beilstein:3549814 "Beilstein Registry Number" xref: Gmelin:506552 "Gmelin Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" is_a: CHEBI:22651 relationship: is_conjugate_base_of CHEBI:29073 is_a: CHEBI:27314 [Term] id: CHEBI:33549 name: uronates alt_id: CHEBI:27251 alt_id: CHEBI:27250 synonym: "uronate" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:24591 name: hexuronates synonym: "hexuronate" RELATED [ChEBI:] is_a: CHEBI:33549 [Term] id: CHEBI:33900 name: tagaturonates is_a: CHEBI:24591 [Term] id: CHEBI:17886 name: D-tagaturonate alt_id: CHEBI:4252 alt_id: CHEBI:13026 alt_id: CHEBI:21098 synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:] synonym: "D-tagaturonate" EXACT [IntEnz:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00558 "KEGG COMPOUND" is_a: CHEBI:33900 relationship: is_conjugate_base_of CHEBI:21099 [Term] id: CHEBI:33901 name: fructuronates is_a: CHEBI:24591 [Term] id: CHEBI:24112 name: fructuronate synonym: "fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24113 is_a: CHEBI:33901 [Term] id: CHEBI:16849 name: D-fructuronate alt_id: CHEBI:12927 alt_id: CHEBI:20936 synonym: "D-fructuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronate" EXACT [IntEnz:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24112 relationship: is_conjugate_base_of CHEBI:20937 [Term] id: CHEBI:33812 name: galacturonates is_a: CHEBI:24591 [Term] id: CHEBI:28737 name: digalacturonate alt_id: CHEBI:23720 alt_id: CHEBI:4542 is_a: CHEBI:33812 relationship: is_conjugate_base_of CHEBI:33809 [Term] id: CHEBI:39473 name: alpha-D,alpha-D-digalacturonate synonym: "C12H16O13" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1/fC12H16O13/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:28737 relationship: is_part_of CHEBI:39470 relationship: is_conjugate_base_of CHEBI:40583 [Term] id: CHEBI:24175 name: galacturonate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33830 is_a: CHEBI:33812 [Term] id: CHEBI:12952 name: D-galacturonate synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galacturonate" EXACT [IntEnz:] synonym: "D-Galacturonate" EXACT [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:24175 relationship: is_conjugate_base_of CHEBI:18024 [Term] id: CHEBI:17262 name: dTDP-D-galacturonate alt_id: CHEBI:10522 alt_id: CHEBI:14087 alt_id: CHEBI:23551 is_a: CHEBI:33812 relationship: has_functional_parent CHEBI:12952 is_a: CHEBI:23557 [Term] id: CHEBI:33903 name: glucuronates is_a: CHEBI:24591 [Term] id: CHEBI:24297 name: glucuronate synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24298 is_a: CHEBI:33903 [Term] id: CHEBI:15748 name: D-glucuronate alt_id: CHEBI:12975 alt_id: CHEBI:21013 synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:] synonym: "Glucuronate" RELATED [KEGG COMPOUND:] synonym: "D-glucuronate" EXACT [IntEnz:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] xref: ChEBI:C00191 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4178 is_a: CHEBI:24297 [Term] id: CHEBI:17831 name: heparosan-N-sulfate D-glucuronate alt_id: CHEBI:5668 alt_id: CHEBI:14391 alt_id: CHEBI:24509 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:35721 [Term] id: CHEBI:28504 name: dTDP-D-glucuronate alt_id: CHEBI:23552 alt_id: CHEBI:10523 synonym: "thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1/fC16H21N2O17P2/h17H/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06017 "KEGG COMPOUND" is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:23557 [Term] id: CHEBI:17856 name: glucuronoxylan 4-O-methyl-D-glucuronate alt_id: CHEBI:24304 alt_id: CHEBI:14318 alt_id: CHEBI:5428 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 [Term] id: CHEBI:17707 name: glucuronoxylan D-glucuronate alt_id: CHEBI:14319 alt_id: CHEBI:5429 alt_id: CHEBI:24305 is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 [Term] id: CHEBI:15886 name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate alt_id: CHEBI:13454 alt_id: CHEBI:9817 alt_id: CHEBI:22109 synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [IntEnz:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-glucosaminouronate" RELATED [KEGG COMPOUND:] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04573 "KEGG COMPOUND" is_a: CHEBI:33903 relationship: has_functional_parent CHEBI:15748 is_a: CHEBI:35262 [Term] id: CHEBI:28547 name: D-glucuronate 1-phosphate alt_id: CHEBI:21014 alt_id: CHEBI:4179 synonym: "1-O-phosphono-D-glucopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucuronate 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/t1-,2-,3+,4-,6?/m0/s1/fC6H10O10P/h12-13H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05385 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15748 relationship: is_conjugate_base_of CHEBI:35145 [Term] id: CHEBI:24463 name: guluronates is_a: CHEBI:24591 [Term] id: CHEBI:33816 name: guluronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24464 is_a: CHEBI:24463 [Term] id: CHEBI:33817 name: L-guluronate synonym: "L-guluronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33816 relationship: is_conjugate_base_of CHEBI:28378 [Term] id: CHEBI:22424 name: alpha-L-guluronate is_a: CHEBI:33817 [Term] id: CHEBI:27759 name: poly[(1->4)-alpha-L-guluronate] alt_id: CHEBI:8291 alt_id: CHEBI:26169 is_a: CHEBI:24463 [Term] id: CHEBI:24768 name: iduronates is_a: CHEBI:24591 [Term] id: CHEBI:33820 name: iduronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24769 is_a: CHEBI:24768 [Term] id: CHEBI:21338 name: L-iduronate synonym: "L-iduronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33820 relationship: is_conjugate_base_of CHEBI:28481 [Term] id: CHEBI:17174 name: heparosan N-sulfate L-iduronate alt_id: CHEBI:14392 alt_id: CHEBI:5669 alt_id: CHEBI:24510 is_a: CHEBI:24768 relationship: has_functional_parent CHEBI:21338 is_a: CHEBI:35721 [Term] id: CHEBI:17683 name: UDP-L-iduronic acid alt_id: CHEBI:13492 alt_id: CHEBI:9815 alt_id: CHEBI:22107 synonym: "uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-iduronic acid" EXACT [IntEnz:] synonym: "UDP-L-iduronate" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)C(O[C@H]([C@H]1O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02330 "KEGG COMPOUND" is_a: CHEBI:24768 relationship: has_functional_parent CHEBI:47903 is_a: CHEBI:17297 [Term] id: CHEBI:25175 name: mannuronates synonym: "mannuronate" RELATED [ChEBI:] is_a: CHEBI:24591 [Term] id: CHEBI:27763 name: polymannuronate alt_id: CHEBI:8308 alt_id: CHEBI:26190 is_a: CHEBI:25175 [Term] id: CHEBI:33821 name: mannuronate synonym: "C6H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:25176 is_a: CHEBI:25175 [Term] id: CHEBI:30624 name: D-mannuronate alt_id: CHEBI:21063 alt_id: CHEBI:13004 synonym: "D-mannuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannuronate" EXACT [KEGG COMPOUND:] synonym: "D-mannuronate" EXACT [IntEnz:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:33821 relationship: is_conjugate_base_of CHEBI:16224 [Term] id: CHEBI:17117 name: 5-dehydro-4-deoxy-D-glucuronate alt_id: CHEBI:11985 alt_id: CHEBI:12118 alt_id: CHEBI:2049 alt_id: CHEBI:20562 synonym: "4-Deoxy-L-threo-5-hexosulose uronate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-L-threo-5-hexosulose uronate" RELATED [IntEnz:] synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:] synonym: "5-dehydro-4-deoxy-D-glucuronate" EXACT [IntEnz:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1/fC6H7O6/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" is_a: CHEBI:24591 relationship: is_conjugate_base_of CHEBI:17782 [Term] id: CHEBI:22299 name: aldonates synonym: "aldonate" RELATED [ChEBI:] is_a: CHEBI:33721 [Term] id: CHEBI:33760 name: hexonates synonym: "aldohexonates" RELATED [ChEBI:] synonym: "hexonate" RELATED [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:33769 name: fuconates is_a: CHEBI:33760 [Term] id: CHEBI:24115 name: fuconate synonym: "6-deoxygalactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24116 is_a: CHEBI:33769 [Term] id: CHEBI:35372 name: D-fuconate alt_id: CHEBI:20938 alt_id: CHEBI:12928 synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fuconate" EXACT [IntEnz:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1/fC6H11O6/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01680 "KEGG COMPOUND" is_a: CHEBI:24115 relationship: is_conjugate_base_of CHEBI:16824 [Term] id: CHEBI:21291 name: L-fuconate synonym: "6-deoxy-L-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fuconate" EXACT [KEGG COMPOUND:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1/fC6H11O6/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24115 relationship: is_conjugate_base_of CHEBI:17291 [Term] id: CHEBI:33778 name: galactonates is_a: CHEBI:33760 [Term] id: CHEBI:33531 name: galactosaminate alt_id: CHEBI:24153 alt_id: CHEBI:24152 synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:24148 relationship: is_conjugate_base_of CHEBI:24157 [Term] id: CHEBI:46642 name: D-galactosaminate synonym: "2-amino-2-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1/fC6H12NO6/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4906126 "Beilstein Registry Number" is_a: CHEBI:33531 relationship: is_conjugate_base_of CHEBI:46641 [Term] id: CHEBI:24148 name: galactonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24149 is_a: CHEBI:33778 [Term] id: CHEBI:12931 name: D-galactonate synonym: "D-galactonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactonate" EXACT [IntEnz:] synonym: "D-Galactonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24148 relationship: is_conjugate_base_of CHEBI:16534 [Term] id: CHEBI:28655 name: N-acetyl-D-galactosaminate alt_id: CHEBI:7200 alt_id: CHEBI:21607 synonym: "N-Acetylgalactosaminate" RELATED [KEGG COMPOUND:] synonym: "C8H12NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6+,7-/m1/s1/fC8H14NO7/h9H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" is_a: CHEBI:33778 relationship: has_functional_parent CHEBI:12931 relationship: is_conjugate_base_of CHEBI:38440 [Term] id: CHEBI:33804 name: gluconates is_a: CHEBI:33760 [Term] id: CHEBI:24265 name: gluconate synonym: "gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24266 is_a: CHEBI:33804 [Term] id: CHEBI:18391 name: D-gluconate alt_id: CHEBI:20983 alt_id: CHEBI:12955 alt_id: CHEBI:20985 synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-gluconate" EXACT [IntEnz:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3906521 "Beilstein Registry Number" xref: Gmelin:83544 "Gmelin Registry Number" xref: ChEBI:C00257 "KEGG COMPOUND" is_a: CHEBI:24265 relationship: is_conjugate_base_of CHEBI:33198 [Term] id: CHEBI:33805 name: 2-amino-2-deoxy-D-gluconate alt_id: CHEBI:12960 alt_id: CHEBI:19444 alt_id: CHEBI:11503 alt_id: CHEBI:20992 synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-gluconate" EXACT [IntEnz:] synonym: "D-glucosaminate" RELATED [IntEnz:] synonym: "2-amino-2-deoxy-D-gluconate" EXACT [IntEnz:] synonym: "C6H12NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1/fC6H12NO6/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:17784 relationship: has_functional_parent CHEBI:18391 [Term] id: CHEBI:16808 name: 2-dehydro-D-gluconate alt_id: CHEBI:1066 alt_id: CHEBI:19539 alt_id: CHEBI:11559 synonym: "D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "2-dehydro-D-gluconate" EXACT [ChEBI:] synonym: "2-dehydro-D-gluconate" EXACT [IntEnz:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:27469 [Term] id: CHEBI:11449 name: 2,5-didehydro-D-gluconate synonym: "2,5-Didehydro-D-gluconate" EXACT [KEGG COMPOUND:] synonym: "2,5-didehydro-D-gluconate" EXACT [IntEnz:] synonym: "2-Dehydro-L-idonate" RELATED [KEGG COMPOUND:] synonym: "D-threo-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1/fC6H7O7/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:18281 relationship: has_functional_parent CHEBI:18391 [Term] id: CHEBI:16863 name: 6-phospho-D-gluconate alt_id: CHEBI:12232 synonym: "6-O-phosphono-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phospho-D-gluconate" EXACT [IntEnz:] synonym: "C6H12O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1/fC6H12O10P/h13-14H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:48928 [Term] id: CHEBI:38439 name: N-acetyl-D-glucosaminate alt_id: CHEBI:38438 alt_id: CHEBI:12454 synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:] synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1/fC8H14NO7/h9H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18391 relationship: is_conjugate_base_of CHEBI:16948 [Term] id: CHEBI:20984 name: D-gluconate adducts synonym: "D-gluconate adduct" RELATED [ChEBI:] is_a: CHEBI:33804 [Term] id: CHEBI:28312 name: chlorhexidine gluconate alt_id: CHEBI:3615 alt_id: CHEBI:23112 synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" RELATED [ChemIDplus:] synonym: "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hibiclens" RELATED [KEGG DRUG:] synonym: "Peridex" RELATED [KEGG DRUG:] synonym: "chlorhexidine D-digluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine di-D-gluconate" RELATED [ChemIDplus:] synonym: "chlorhexidine digluconate" RELATED [KEGG DRUG:] synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:] synonym: "C22H30Cl2N10.2C6H12O7" RELATED FORMULA [ChEBI:] synonym: "C34H54Cl2N10O14" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1/f/h25-34H;2*12H" RELATED InChI [ChEBI:] xref: KEGG DRUG:18472-51-0 "CAS Registry Number" xref: Beilstein:4348068 "Beilstein Registry Number" xref: KEGG DRUG:D00858 "KEGG DRUG" relationship: has_functional_parent CHEBI:3614 is_a: CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:20984 [Term] id: CHEBI:27502 name: quinidine D-gluconate alt_id: CHEBI:26495 alt_id: CHEBI:8720 synonym: "(9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinidine gluconate" RELATED [KEGG COMPOUND:] synonym: "C26H36N2O9" RELATED FORMULA [ChEBI:] synonym: "C20H24N2O2.C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O.[H][C@@]1(C[C@@H]2CC[N@H]1C[C@@H]2C=C)[C@@H](O)c3ccnc4ccc(OC)cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O2.C6H12O6/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,3-6,8-12H,2H2/t13-,14-,19+,20-;3-,4+,5+,6+/m00/s1" RELATED InChI [ChEBI:] xref: Beilstein:6113959 "Beilstein Registry Number" xref: ChemIDplus:7054-25-3 "CAS Registry Number" xref: KEGG COMPOUND:7054-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C07746 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28593 is_a: CHEBI:20984 [Term] id: CHEBI:28148 name: sodium stibogluconate alt_id: CHEBI:9181 alt_id: CHEBI:26716 synonym: "Antimony (V) derivative of sodium gluconate" RELATED [ChemIDplus:] synonym: "Antimony sodium gluconate" RELATED [ChemIDplus:] synonym: "Myostibin" RELATED [ChemIDplus:] synonym: "Pentostam (TN)" RELATED [KEGG DRUG:] synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:] synonym: "Stibanate" RELATED [ChemIDplus:] synonym: "Stibanose" RELATED [ChemIDplus:] synonym: "Stibatin" RELATED [ChemIDplus:] synonym: "Stibinol" RELATED [ChemIDplus:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate" RELATED [IUPAC:] synonym: "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O17Sb2.9H2O.3Na" RELATED FORMULA [KEGG DRUG:] synonym: "C12H35Na3H26Sb2" RELATED FORMULA [ChEBI:] synonym: "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].OCC(O)C1O[Sb]2(O)(OC1C(O2)C([O-])=O)O[Sb]34([O-])OC(C(O)CO)C(O3)C(O4)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/f2C6H8O7.3Na.9H2O.HO.2O.2Sb/h;;;;;;;;;;;;;;1h;;;;/q2*-4;3m;;;;;;;;;;-1;;3m" RELATED InChI [ChEBI:] xref: ChemIDplus:16037-91-5 "CAS Registry Number" xref: KEGG DRUG:16037-91-5 "CAS Registry Number" xref: KEGG DRUG:D00582 "KEGG DRUG" is_a: CHEBI:20984 [Term] id: CHEBI:33864 name: gulonates is_a: CHEBI:33760 [Term] id: CHEBI:24461 name: gulonate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:24462 is_a: CHEBI:33864 [Term] id: CHEBI:13115 name: L-gulonate synonym: "L-gulonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gulonate" EXACT [IntEnz:] synonym: "Gulonate" RELATED [KEGG COMPOUND:] synonym: "L-Gulonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" is_a: CHEBI:24461 relationship: is_conjugate_base_of CHEBI:16154 [Term] id: CHEBI:36602 name: 2-dehydro-L-idonate synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:] synonym: "2-Keto-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-L-gulonate" RELATED [ChEBI:] synonym: "L-xylo-hex-2-ulosonate" RELATED [IUPAC:] synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbosonate" RELATED [KEGG COMPOUND:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1/fC6H9O7/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C15673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17796 relationship: is_conjugate_base_of CHEBI:19543 relationship: has_functional_parent CHEBI:13115 [Term] id: CHEBI:33865 name: rhamnonates is_a: CHEBI:33760 [Term] id: CHEBI:26544 name: rhamnonate synonym: "C6H11O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21376 is_a: CHEBI:33865 [Term] id: CHEBI:33866 name: mannonates is_a: CHEBI:33760 [Term] id: CHEBI:33526 name: mannonate relationship: is_conjugate_base_of CHEBI:21054 is_a: CHEBI:33866 [Term] id: CHEBI:17767 name: D-mannonate alt_id: CHEBI:12998 alt_id: CHEBI:21052 synonym: "D-mannonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannonate" EXACT [KEGG COMPOUND:] synonym: "D-mannonate" EXACT [IntEnz:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:33526 relationship: is_conjugate_base_of CHEBI:33076 [Term] id: CHEBI:33867 name: idonates is_a: CHEBI:33760 [Term] id: CHEBI:33529 name: idonate alt_id: CHEBI:24767 alt_id: CHEBI:33528 synonym: "idonates" RELATED [ChEBI:] synonym: "C5H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:21337 is_a: CHEBI:33867 [Term] id: CHEBI:17796 name: L-idonate alt_id: CHEBI:6250 alt_id: CHEBI:13126 alt_id: CHEBI:21335 synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Idonate" EXACT [KEGG COMPOUND:] synonym: "L-idonate" EXACT [IntEnz:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1114-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00770 "KEGG COMPOUND" is_a: CHEBI:33529 relationship: is_conjugate_base_of CHEBI:21336 [Term] id: CHEBI:33868 name: altronates is_a: CHEBI:33760 [Term] id: CHEBI:33530 name: altronate synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33532 is_a: CHEBI:33868 [Term] id: CHEBI:17360 name: D-altronate alt_id: CHEBI:12908 alt_id: CHEBI:20904 alt_id: CHEBI:4095 synonym: "D-altronate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altronate" EXACT [IntEnz:] synonym: "D-Altronate" EXACT [KEGG COMPOUND:] synonym: "C6H11O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3906526 "Beilstein Registry Number" xref: KEGG COMPOUND:C00817 "KEGG COMPOUND" is_a: CHEBI:33530 relationship: is_conjugate_base_of CHEBI:46644 [Term] id: CHEBI:33761 name: pentonates synonym: "aldopentonates" RELATED [ChEBI:] synonym: "pentonate" RELATED [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:33764 name: arabinonates is_a: CHEBI:33761 [Term] id: CHEBI:22595 name: arabinonate relationship: is_conjugate_base_of CHEBI:33509 is_a: CHEBI:33764 [Term] id: CHEBI:16157 name: D-arabinonate alt_id: CHEBI:4101 alt_id: CHEBI:20911 alt_id: CHEBI:12913 synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "D-arabinonate" EXACT [IntEnz:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3589753 "Beilstein Registry Number" xref: KEGG COMPOUND:C00878 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16501 is_a: CHEBI:22595 relationship: is_conjugate_base_of CHEBI:20912 [Term] id: CHEBI:16501 name: L-arabinonate alt_id: CHEBI:13074 alt_id: CHEBI:6179 alt_id: CHEBI:21228 synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinonate" EXACT [IntEnz:] synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5512976 "Beilstein Registry Number" xref: KEGG COMPOUND:608-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C00545 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16157 is_a: CHEBI:22595 relationship: is_conjugate_base_of CHEBI:33510 [Term] id: CHEBI:33766 name: L-arabinonates relationship: has_functional_parent CHEBI:16501 [Term] id: CHEBI:33869 name: ribonates is_a: CHEBI:33761 [Term] id: CHEBI:33527 name: ribonate is_a: CHEBI:33869 [Term] id: CHEBI:17773 name: D-ribonate alt_id: CHEBI:4232 alt_id: CHEBI:13010 alt_id: CHEBI:21076 synonym: "D-ribonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribonate" EXACT [KEGG COMPOUND:] synonym: "D-ribonate" EXACT [IntEnz:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01685 "KEGG COMPOUND" is_a: CHEBI:33527 relationship: is_conjugate_base_of CHEBI:21077 [Term] id: CHEBI:27346 name: xylonates is_a: CHEBI:33761 [Term] id: CHEBI:27345 name: xylonate synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27346 relationship: is_conjugate_base_of CHEBI:33828 [Term] id: CHEBI:17746 name: D-xylonate alt_id: CHEBI:13029 alt_id: CHEBI:21113 synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylonate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylonate" EXACT [IntEnz:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:27345 relationship: is_enantiomer_of CHEBI:28146 relationship: is_conjugate_base_of CHEBI:48093 [Term] id: CHEBI:28146 name: L-xylonate alt_id: CHEBI:21420 alt_id: CHEBI:33827 synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1/fC5H9O6/q-1" RELATED InChI [ChEBI:] relationship: is_enantiomer_of CHEBI:17746 relationship: is_conjugate_base_of CHEBI:48092 is_a: CHEBI:27345 [Term] id: CHEBI:33762 name: tetronates synonym: "aldotetronates" RELATED [ChEBI:] synonym: "tetronate" RELATED [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:49061 name: 2,3,4-trihydroxybutanoate is_a: CHEBI:33762 [Term] id: CHEBI:15243 name: threonate is_a: CHEBI:49061 [Term] id: CHEBI:45912 name: D-threonate synonym: "(2S,3R)-2,3,4-trihydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "THREONATE ION" RELATED [MSDchem:] synonym: "C4H7O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1/fC4H7O5/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4664613 "Beilstein Registry Number" xref: MSDchem:THE "MSDchem" is_a: CHEBI:15243 relationship: is_conjugate_base_of CHEBI:49059 [Term] id: CHEBI:33763 name: trionates synonym: "aldotrionates" RELATED [ChEBI:] synonym: "trionate" RELATED [ChEBI:] is_a: CHEBI:22299 [Term] id: CHEBI:24347 name: glycerates is_a: CHEBI:33763 [Term] id: CHEBI:26964 name: thioglycerates is_a: CHEBI:24347 [Term] id: CHEBI:26963 name: thioglycerate is_a: CHEBI:26964 [Term] id: CHEBI:19324 name: 2,3-bisphosphoglycerate synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-diphosphoglycerate" RELATED [ChEBI:] synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/fC3H3O10P2/q-5" RELATED InChI [ChEBI:] is_a: CHEBI:24347 relationship: is_conjugate_base_of CHEBI:28907 [Term] id: CHEBI:33871 name: glycerate synonym: "C3H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24347 [Term] id: CHEBI:16659 name: D-glycerate alt_id: CHEBI:12985 alt_id: CHEBI:10999 alt_id: CHEBI:21027 synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycerate" EXACT [IntEnz:] synonym: "(R)-glycerate" RELATED [IntEnz:] synonym: "C3H5O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1146853 "Gmelin Registry Number" xref: Beilstein:6114954 "Beilstein Registry Number" xref: ChEBI:C00258 "KEGG COMPOUND" is_a: CHEBI:33871 relationship: is_conjugate_base_of CHEBI:32398 [Term] id: CHEBI:33985 name: muramates is_a: CHEBI:33721 [Term] id: CHEBI:33986 name: muramate synonym: "2-amino-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33985 relationship: is_conjugate_base_of CHEBI:28118 [Term] id: CHEBI:47978 name: N-acetylmuramate is_a: CHEBI:33985 relationship: is_conjugate_base_of CHEBI:47965 [Term] id: CHEBI:28881 name: 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose alt_id: CHEBI:7212 synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylmuramate" RELATED [KEGG COMPOUND:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1/fC11H18NO8/h12H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:21615 is_a: CHEBI:47978 [Term] id: CHEBI:47979 name: N-acetyl-alpha-muramate synonym: "2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1/fC11H18NO8/h12H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:10814851 "Beilstein Registry Number" is_a: CHEBI:28881 relationship: is_conjugate_base_of CHEBI:47571 [Term] id: CHEBI:35693 name: dicarboxylic acid anions synonym: "dicarboxylic acid anion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35695 name: dicarboxylic acid monoanions synonym: "dicarboxylic acid monoanions" EXACT [ChEBI:] is_a: CHEBI:35693 [Term] id: CHEBI:35694 name: cyclobutane-1,1-dicarboxylate(1-) synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcbdca" RELATED [IUPAC:] synonym: "Hcbdca(-)" RELATED [ChEBI:] synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1/fC6H7O4/h7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:486356 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:35690 relationship: is_conjugate_base_of CHEBI:35691 [Term] id: CHEBI:35907 name: glutarate(1-) alt_id: CHEBI:30922 alt_id: CHEBI:35906 synonym: "4-carboxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen glutarate" RELATED [ChEBI:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1/fC5H7O4/h6H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326031 "Gmelin Registry Number" xref: Beilstein:3904478 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:30921 is_a: CHEBI:35695 [Term] id: CHEBI:35908 name: glutaramate synonym: "4-carbamoylbutanoate" RELATED [IUPAC:] synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1/fC5H8NO3/h6H2/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:24326 [Term] id: CHEBI:16769 name: 2-oxoglutaramate alt_id: CHEBI:19746 alt_id: CHEBI:11637 synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutaramate" RELATED [ChemIDplus:] synonym: "2-oxoglutaramate" EXACT [IntEnz:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1/fC5H6NO4/h6H2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:18465-19-5 "CAS Registry Number" xref: ChEBI:C00940 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35908 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:30882 [Term] id: CHEBI:17738 name: N-methyl-2-oxoglutaramate alt_id: CHEBI:21749 alt_id: CHEBI:12515 synonym: "5-(methylamino)-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-2-oxoglutaramate" EXACT [IntEnz:] synonym: "C6H8NO4" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:16769 relationship: is_conjugate_base_of CHEBI:37041 [Term] id: CHEBI:27467 name: 4-oxoglutaramate alt_id: CHEBI:20466 synonym: "5-amino-4,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ketoglutaramate" RELATED [ChEBI:] synonym: "C5H6NO4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C05572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35908 is_a: CHEBI:35974 relationship: is_conjugate_base_of CHEBI:30883 [Term] id: CHEBI:30916 name: 2-oxoglutarate(1-) synonym: "4-carboxy-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1/fC5H5O5/h7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2159365 "Gmelin Registry Number" xref: Beilstein:4132418 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:16810 relationship: is_conjugate_base_of CHEBI:30915 [Term] id: CHEBI:36148 name: 4-hydroxy-2-oxoglutarate(1-) relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:17742 relationship: is_conjugate_base_of CHEBI:30923 [Term] id: CHEBI:36149 name: 2-hydroxyglutarate(1-) relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_base_of CHEBI:17084 relationship: is_conjugate_acid_of CHEBI:11596 [Term] id: CHEBI:30920 name: 3-hydroxy-3-methylglutarate(1-) synonym: "4-carboxy-3-hydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35907 relationship: is_conjugate_acid_of CHEBI:17325 relationship: is_conjugate_base_of CHEBI:16831 [Term] id: CHEBI:17774 name: pimelate(1-) alt_id: CHEBI:2175 alt_id: CHEBI:12209 alt_id: CHEBI:20708 synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "hydrogen pimelate" RELATED [ChEBI:] synonym: "C7H11O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1/fC7H11O4/h8H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1449709 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:36165 relationship: is_conjugate_base_of CHEBI:30531 [Term] id: CHEBI:36462 name: glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:36134 relationship: is_conjugate_base_of CHEBI:24309 [Term] id: CHEBI:36461 name: (E)-glutaconate(1-) synonym: "C5H5O4" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:15670 relationship: is_conjugate_acid_of CHEBI:36460 is_a: CHEBI:36462 [Term] id: CHEBI:36501 name: (2Z,4Z)-5-carboxypenta-2,4-dienoate synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:32379 [Term] id: CHEBI:36502 name: (2E,4E)-5-carboxypenta-2,4-dienoate synonym: "(2E,4E)-5-carboxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:27036 relationship: is_conjugate_acid_of CHEBI:27035 [Term] id: CHEBI:36504 name: 5-carboxypenta-2,4-dienoate synonym: "C6H5O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C(O)=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5O4/h7H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36157 [Term] id: CHEBI:36531 name: (2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate synonym: "(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C(Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-/fC6H2Cl3O4/h10H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35695 is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:38426 [Term] id: CHEBI:19283 name: diphenate(1-) synonym: "2'-carboxy-[1,1'-biphenyl]-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-carboxybiphenyl-2-carboxylate" RELATED [IUPAC:] synonym: "C14H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c2ccccc2C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1/fC14H9O4/h15H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2177678 "Gmelin Registry Number" xref: Beilstein:4192619 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:23836 relationship: is_conjugate_base_of CHEBI:23837 is_a: CHEBI:35695 [Term] id: CHEBI:37155 name: hydrogen butenedioate synonym: "3-carboxyacrylate" RELATED [IUPAC:] synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1342303 "Gmelin Registry Number" xref: Beilstein:5244783 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:36180 [Term] id: CHEBI:37154 name: fumarate(1-) synonym: "(2E)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen fumarate" RELATED [ChEBI:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1906438 "Beilstein Registry Number" xref: Gmelin:325290 "Gmelin Registry Number" is_a: CHEBI:37155 relationship: is_conjugate_base_of CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:29806 [Term] id: CHEBI:37156 name: maleate(1-) synonym: "(2Z)-3-carboxyacrylate" RELATED [IUPAC:] synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hmale" RELATED [IUPAC:] synonym: "hydrogen maleate" RELATED [ChEBI:] synonym: "C4H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-/fC4H3O4/h5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325289 "Gmelin Registry Number" xref: Beilstein:3537457 "Beilstein Registry Number" is_a: CHEBI:37155 relationship: is_conjugate_base_of CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:30780 [Term] id: CHEBI:38708 name: thiomalate(1-) synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:38705 relationship: is_conjugate_acid_of CHEBI:38710 [Term] id: CHEBI:38707 name: 3-carboxy-3-mercaptopropanoate synonym: "3-carboxy-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(S)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2186863 "Gmelin Registry Number" xref: Beilstein:8141616 "Beilstein Registry Number" is_a: CHEBI:38708 relationship: is_tautomer_of CHEBI:38709 [Term] id: CHEBI:38709 name: 1,2-dicarboxyethanethiolate synonym: "1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([S-])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h9h,5,7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:602204 "Gmelin Registry Number" is_a: CHEBI:38708 relationship: is_tautomer_of CHEBI:38707 [Term] id: CHEBI:46827 name: carboxypyridinecarboxylate synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pyridinedicarboxylate" RELATED [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35695 [Term] id: CHEBI:46828 name: quinolinate(1-) synonym: "hydrogen pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "[H+].[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H3NO4.H/q-2;+1" RELATED InChI [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:29959 relationship: is_conjugate_base_of CHEBI:16675 [Term] id: CHEBI:46832 name: 3-carboxypyridine-2-carboxylate synonym: "3-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329234 "Gmelin Registry Number" is_a: CHEBI:46828 relationship: is_tautomer_of CHEBI:46833 [Term] id: CHEBI:46833 name: 2-carboxypyridine-3-carboxylate synonym: "2-carboxynicotinate" RELATED [ChEBI:] synonym: "2-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ncccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:562526 "Gmelin Registry Number" is_a: CHEBI:46828 relationship: is_tautomer_of CHEBI:46832 [Term] id: CHEBI:46835 name: dipicolinate(1-) synonym: "6-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen pyridine-2,6-dicarboxylate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328958 "Gmelin Registry Number" is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:36167 relationship: is_conjugate_base_of CHEBI:46837 [Term] id: CHEBI:46841 name: lutidinate(1-) synonym: "hydrogen pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_acid_of CHEBI:46839 relationship: is_conjugate_base_of CHEBI:44737 [Term] id: CHEBI:46840 name: 2-carboxypyridine-4-carboxylate synonym: "2-carboxyisonicotinate" RELATED [ChEBI:] synonym: "2-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(ccn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1570379 "Gmelin Registry Number" is_a: CHEBI:46841 relationship: is_tautomer_of CHEBI:46843 [Term] id: CHEBI:46843 name: 4-carboxypyridine-2-carboxylate synonym: "4-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:46841 relationship: is_tautomer_of CHEBI:46840 [Term] id: CHEBI:46862 name: cinchomeronate(1-) synonym: "hydrogen cinchomeronate" RELATED [ChEBI:] synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46860 relationship: is_conjugate_acid_of CHEBI:46861 [Term] id: CHEBI:46863 name: 4-carboxypyridine-3-carboxylate synonym: "4-carboxynicotinate" RELATED [IUPAC:] synonym: "4-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:604446 "Gmelin Registry Number" is_a: CHEBI:46862 relationship: is_tautomer_of CHEBI:46864 [Term] id: CHEBI:46864 name: 3-carboxypyridine-4-carboxylate synonym: "3-carboxyisonicotinate" RELATED [IUPAC:] synonym: "3-carboxypyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cnccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2366212 "Gmelin Registry Number" is_a: CHEBI:46862 relationship: is_tautomer_of CHEBI:46863 [Term] id: CHEBI:46870 name: isocinchomeronate(1-) synonym: "hydrogen isocinchomeronate" RELATED [ChEBI:] synonym: "hydrogen pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46865 relationship: is_conjugate_acid_of CHEBI:46871 [Term] id: CHEBI:46872 name: 5-carboxypyridine-2-carboxylate synonym: "5-carboxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:847789 "Gmelin Registry Number" is_a: CHEBI:46870 relationship: is_tautomer_of CHEBI:46873 [Term] id: CHEBI:46873 name: 6-carboxypyridine-3-carboxylate synonym: "2-carboxypyridine-5-carboxylate" RELATED [ChEBI:] synonym: "6-carboxynicotinate" RELATED [IUPAC:] synonym: "6-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1570387 "Gmelin Registry Number" is_a: CHEBI:46870 relationship: is_tautomer_of CHEBI:46872 [Term] id: CHEBI:46878 name: dinicotinate(1-) synonym: "5-carboxynicotinate" RELATED [IUPAC:] synonym: "5-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dinicotinate" RELATED [ChEBI:] synonym: "C7H4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1342587 "Gmelin Registry Number" is_a: CHEBI:46827 relationship: is_conjugate_base_of CHEBI:46875 relationship: is_conjugate_acid_of CHEBI:46877 [Term] id: CHEBI:46904 name: oxalate(1-) synonym: "Hox" RELATED [IUPAC:] synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen ethanedioate" RELATED [IUPAC:] synonym: "hydrogen oxalate" RELATED [ChEBI:] synonym: "C2HO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1/fC2HO4/h3H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3601755 "Beilstein Registry Number" xref: Gmelin:49515 "Gmelin Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_acid_of CHEBI:30623 relationship: is_conjugate_base_of CHEBI:16995 [Term] id: CHEBI:30833 name: adipate(1-) synonym: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen adipate" RELATED [ChEBI:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:326744 "Gmelin Registry Number" xref: Beilstein:3904589 "Beilstein Registry Number" is_a: CHEBI:35695 relationship: is_conjugate_base_of CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:17128 [Term] id: CHEBI:38711 name: dicarboxylic acid dianions synonym: "dicarboxylic acid dianion" RELATED [ChEBI:] is_a: CHEBI:35693 is_a: CHEBI:38716 [Term] id: CHEBI:28965 name: dicarboxylates alt_id: CHEBI:23689 alt_id: CHEBI:23688 synonym: "dicarboxylate" RELATED [ChEBI:] is_a: CHEBI:38711 [Term] id: CHEBI:36133 name: pentenedioates is_a: CHEBI:28965 [Term] id: CHEBI:36134 name: glutaconate(2-) synonym: "pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36133 relationship: is_conjugate_base_of CHEBI:36462 [Term] id: CHEBI:36460 name: (E)-glutaconate(2-) alt_id: CHEBI:18630 alt_id: CHEBI:10957 synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "(E)-glutaconate" RELATED [IntEnz:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+/fC5H4O4/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36461 is_a: CHEBI:36134 [Term] id: CHEBI:30921 name: glutarate(2-) alt_id: CHEBI:24327 alt_id: CHEBI:14322 synonym: "pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutarate" RELATED [IntEnz:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:240388 "Gmelin Registry Number" xref: Beilstein:3904695 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:35907 [Term] id: CHEBI:16810 name: 2-oxoglutarate(2-) alt_id: CHEBI:11638 alt_id: CHEBI:19748 synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopentanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "alpha-ketoglutarate" RELATED [ChEBI:] synonym: "2-oxoglutarate" RELATED [IntEnz:] synonym: "2-ketoglutarate" RELATED [ChEBI:] synonym: "C5H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3664503 "Beilstein Registry Number" xref: Gmelin:602479 "Gmelin Registry Number" xref: ChemIDplus:64-15-3 "CAS Registry Number" xref: ChEBI:C00026 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30916 is_a: CHEBI:36147 is_a: CHEBI:23357 [Term] id: CHEBI:11596 name: 2-hydroxyglutarate(2-) synonym: "2-hydroxyglutarate" RELATED [IntEnz:] synonym: "2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] xref: Beilstein:5736650 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:36149 [Term] id: CHEBI:15801 name: (R)-2-hydroxyglutarate(2-) alt_id: CHEBI:10974 alt_id: CHEBI:18650 synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxyglutarate" RELATED [IntEnz:] synonym: "(R)-2-hydroxyglutarate" RELATED [ChEBI:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:C01087 "KEGG COMPOUND" is_a: CHEBI:11596 relationship: is_enantiomer_of CHEBI:16782 is_a: CHEBI:32796 [Term] id: CHEBI:16782 name: (S)-2-hydroxyglutarate(2-) alt_id: CHEBI:18738 alt_id: CHEBI:11036 synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxyglutarate" RELATED [IntEnz:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5257108 "Beilstein Registry Number" xref: ChEBI:C03196 "KEGG COMPOUND" is_a: CHEBI:11596 relationship: is_enantiomer_of CHEBI:15801 is_a: CHEBI:32797 [Term] id: CHEBI:17325 name: 3-hydroxy-3-methylglutarate(2-) alt_id: CHEBI:20042 alt_id: CHEBI:11813 synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methylglutarate" RELATED [IntEnz:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI:] xref: ChEBI:C03761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30921 relationship: is_conjugate_base_of CHEBI:30920 [Term] id: CHEBI:36147 name: oxo dicarboxylates is_a: CHEBI:28965 [Term] id: CHEBI:17742 name: 4-hydroxy-2-oxoglutarate(2-) alt_id: CHEBI:11993 alt_id: CHEBI:20374 synonym: "2-hydroxy-4-oxoglutarate" RELATED [ChEBI:] synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-oxoglutarate" RELATED [IntEnz:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] xref: ChEBI:C01127 "KEGG COMPOUND" is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:36148 [Term] id: CHEBI:19615 name: 2-hydroxy-6-oxonona-2,4-dienedioate synonym: "2-hydroxy-6-keto-nona-2,4-dienedioate" RELATED [UM-BBD:] synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioate" RELATED [IntEnz:] synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C(=O)CCC([O-])=O)=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/fC9H8O6/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0425 "UM-BBD compID" is_a: CHEBI:25575 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:17367 [Term] id: CHEBI:19345 name: 2,4-dichloro-3-oxoadipate relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36147 is_a: CHEBI:36683 [Term] id: CHEBI:19500 name: 2-chloro-3-oxoadipate is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36683 [Term] id: CHEBI:29044 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate alt_id: CHEBI:11504 alt_id: CHEBI:19447 alt_id: CHEBI:11505 synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-(3-oxoprop-2-enyl)-but-2-enedioate" RELATED [IntEnz:] synonym: "2-amino-3-carboxymuconate semialdehyde" RELATED [IntEnz:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/fC7H5NO5/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36147 is_a: CHEBI:25422 relationship: is_conjugate_base_of CHEBI:19448 [Term] id: CHEBI:994 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO5" RELATED FORMULA [ChEBI:] synonym: "N\\C(C([O-])=O)=C(\\C=C/C=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-/fC7H5NO5/q-2" RELATED InChI [ChEBI:] xref: Beilstein:10167875 "Beilstein Registry Number" is_a: CHEBI:29044 relationship: is_conjugate_base_of CHEBI:995 [Term] id: CHEBI:17105 name: 4-maleylacetoacetate alt_id: CHEBI:12018 alt_id: CHEBI:20433 synonym: "(2Z)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-maleylacetoacetate" EXACT [IntEnz:] synonym: "C8H6O6" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-/fC8H6O6/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C01036 "KEGG COMPOUND" xref: ChEBI:c0109 "UM-BBD compID" is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:36280 relationship: is_conjugate_base_of CHEBI:47904 [Term] id: CHEBI:17121 name: oxomalonate(2-) alt_id: CHEBI:25792 alt_id: CHEBI:14727 synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxomalonate" RELATED [IntEnz:] synonym: "C3O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:1783066 "Gmelin Registry Number" xref: Beilstein:5807275 "Beilstein Registry Number" xref: ChEBI:C00830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:30842 [Term] id: CHEBI:19373 name: 2,5-dichloro-4-oxohex-2-enedioate synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(Cl)C([O-])=O)C(=O)C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/fC6H2Cl2O5/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0489 "UM-BBD compID" is_a: CHEBI:36147 relationship: has_functional_parent CHEBI:12040 relationship: is_conjugate_base_of CHEBI:31074 is_a: CHEBI:36683 [Term] id: CHEBI:19480 name: 2-bromomaleylacetate synonym: "(2E)-2-bromo-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-4-oxo-2E-hexenedioate" RELATED [UM-BBD:] synonym: "2-bromomaleylacetate" EXACT [UM-BBD:] synonym: "C6H3BrO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+/fC6H3BrO5/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0507 "UM-BBD compID" relationship: has_functional_parent CHEBI:25781 is_a: CHEBI:36147 is_a: CHEBI:37159 relationship: has_functional_parent CHEBI:16468 [Term] id: CHEBI:17082 name: L-2-aminoadipate(2-) alt_id: CHEBI:13051 alt_id: CHEBI:13053 alt_id: CHEBI:21200 synonym: "(2S)-2-aminohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-aminoadipate" RELATED [IntEnz:] synonym: "L-2-aminohexanedioate" RELATED [IntEnz:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1/fC6H9NO4/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17128 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:37023 [Term] id: CHEBI:12040 name: 4-oxohex-2-enedioate synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:19672 is_a: CHEBI:36147 [Term] id: CHEBI:16468 name: maleylacetate alt_id: CHEBI:11607 alt_id: CHEBI:19671 alt_id: CHEBI:14561 synonym: "(2Z)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-maleylacetate" RELATED [IntEnz:] synonym: "maleylacetate" EXACT [IntEnz:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-/fC6H4O5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C02222 "KEGG COMPOUND" is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:1184 [Term] id: CHEBI:37161 name: fumarylacetate synonym: "(2E)-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+/fC6H4O5/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:12040 relationship: is_conjugate_base_of CHEBI:37160 [Term] id: CHEBI:47941 name: 4,6-dioxohept-2-enedioate synonym: "4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:24521 is_a: CHEBI:36147 relationship: is_conjugate_base_of CHEBI:47940 [Term] id: CHEBI:16727 name: 3-maleylpyruvate(2-) alt_id: CHEBI:11845 alt_id: CHEBI:14562 alt_id: CHEBI:25126 synonym: "(2Z)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-maleylpyruvate" RELATED [IntEnz:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1-/fC7H4O6/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C02167 "KEGG COMPOUND" is_a: CHEBI:47941 relationship: is_conjugate_base_of CHEBI:30859 [Term] id: CHEBI:16854 name: 3-fumarylpyruvate(2-) alt_id: CHEBI:11796 alt_id: CHEBI:20024 synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-fumarylpyruvate" RELATED [IntEnz:] synonym: "C7H4O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+/fC7H4O6/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C02514 "KEGG COMPOUND" xref: ChEBI:c0751 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1506 is_a: CHEBI:47941 [Term] id: CHEBI:24521 name: heptenedioates is_a: CHEBI:28965 [Term] id: CHEBI:19356 name: 2,4-dihydroxyhept-trans-2-enedioate is_a: CHEBI:24521 [Term] id: CHEBI:17205 name: 2-oxohept-3-enedioate alt_id: CHEBI:11639 alt_id: CHEBI:19750 synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxohept-3-enedioate" EXACT [IntEnz:] synonym: "2-oxohept-3-ene-1,7-dioate" RELATED [ChEBI:] synonym: "C7H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2/fC7H6O5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03063 "KEGG COMPOUND" xref: ChEBI:c0309 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:48061 is_a: CHEBI:24521 [Term] id: CHEBI:1254 name: cis-2-oxohept-3-enedioic acid synonym: "(3Z)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohept-3-ene-1,7-dioate" RELATED [KEGG COMPOUND:] synonym: "2-Oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC\\C=C/C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-/f/h9,11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03063 "KEGG COMPOUND" is_a: CHEBI:24521 is_a: CHEBI:48061 [Term] id: CHEBI:24552 name: hexadienedioates is_a: CHEBI:28965 [Term] id: CHEBI:36157 name: muconate synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C([O-])=O)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/fC6H4O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:24552 relationship: is_conjugate_base_of CHEBI:36504 [Term] id: CHEBI:32379 name: cis,cis-muconate alt_id: CHEBI:12802 alt_id: CHEBI:23259 alt_id: CHEBI:23258 alt_id: CHEBI:12785 synonym: "(2Z,4Z)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis-hexadienedioate" RELATED [IntEnz:] synonym: "cis,cis-muconate" EXACT [IntEnz:] synonym: "C6H4O4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)/C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-/fC6H4O4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:6476541 "Beilstein Registry Number" xref: UM-BBD:c0586 "UM-BBD compID" is_a: CHEBI:36157 relationship: is_conjugate_base_of CHEBI:36501 [Term] id: CHEBI:17589 name: 3-chloro-cis,cis-muconate(2-) alt_id: CHEBI:11768 alt_id: CHEBI:19980 synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-cis,cis-muconate" RELATED [IntEnz:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)/C=C\\C(Cl)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+/fC6H3ClO4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3606608 "Beilstein Registry Number" xref: UM-BBD:c0297 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 relationship: is_conjugate_base_of CHEBI:1472 is_a: CHEBI:38411 [Term] id: CHEBI:19298 name: 2,3,5-trichloro-cis,cis-muconate(2-) synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5-trichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6HCl3O4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)\\C(Cl)=C/C(Cl)=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-/fC6HCl3O4/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" xref: UM-BBD:c0487 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:38427 [Term] id: CHEBI:11438 name: 2,4-dichloro-cis,cis-muconate(2-) synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloro-cis,cis-muconate" RELATED [IntEnz:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0292 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 relationship: is_conjugate_base_of CHEBI:17365 is_a: CHEBI:38412 [Term] id: CHEBI:19375 name: 2,5-dichloro-cis,cis-muconate(2-) synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C(Cl)=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0591 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38425 [Term] id: CHEBI:19504 name: 2-chloro-cis,cis-muconate(2-) synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+/fC6H3ClO4/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0145 "UM-BBD compID" relationship: has_functional_parent CHEBI:32379 is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:27895 [Term] id: CHEBI:27031 name: cis,trans-muconate synonym: "(2Z,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-muconate" RELATED [ChEBI:] synonym: "cis,trans-1,3-butadiene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "trans,cis-muconate" RELATED [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+/fC6H4O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36157 [Term] id: CHEBI:27035 name: trans,trans-muconate synonym: "(2E,4E)-hexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-muconate" RELATED [ChEBI:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "trans,trans-Buta-1,3-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+/fC6H4O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36157 relationship: is_conjugate_base_of CHEBI:36502 [Term] id: CHEBI:36154 name: heptadienedioates is_a: CHEBI:28965 [Term] id: CHEBI:36155 name: 4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36154 [Term] id: CHEBI:23298 name: cis-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 [Term] id: CHEBI:27057 name: trans-4-amino-2-oxohepta-3,5-dienedioate is_a: CHEBI:36155 [Term] id: CHEBI:19640 name: 2-hydroxyhepta-trans,trans-2,4-dienedioate is_a: CHEBI:36154 [Term] id: CHEBI:25575 name: nonadienedioates is_a: CHEBI:28965 [Term] id: CHEBI:36165 name: pimelate(2-) synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "pimelate" RELATED [IntEnz:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2/fC7H10O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:363895 "Gmelin Registry Number" xref: Beilstein:3905193 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:17774 [Term] id: CHEBI:23671 name: 2,6-diaminopimelate(2-) synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diaminoheptanedioate" RELATED [ChEBI:] synonym: "diaminopimelate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36165 is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:23673 [Term] id: CHEBI:30308 name: meso-2,6-diaminopimelate(2-) alt_id: CHEBI:12822 alt_id: CHEBI:12825 alt_id: CHEBI:25203 alt_id: CHEBI:12823 synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-diaminoheptanedioate" RELATED [IntEnz:] synonym: "meso-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "meso-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "meso-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:16488 [Term] id: CHEBI:47031 name: LL-2,6-diaminopimelate(2-) alt_id: CHEBI:13192 alt_id: CHEBI:21428 synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-2,6-diaminopimelate(2-)" RELATED [ChEBI:] synonym: "LL-2,6-diaminoheptanedioate" RELATED [IntEnz:] synonym: "LL-2,6-diaminopimelate" RELATED [ChEBI:] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1/fC7H12N2O4/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C00666 "KEGG COMPOUND" is_a: CHEBI:23671 relationship: is_conjugate_base_of CHEBI:16026 [Term] id: CHEBI:18317 name: N-acetyl-LL-2,6-diaminoheptanedioate alt_id: CHEBI:12578 alt_id: CHEBI:21875 relationship: has_functional_parent CHEBI:36165 relationship: is_conjugate_base_of CHEBI:49004 [Term] id: CHEBI:15685 name: L-2-succinylamino-6-oxoheptanedioate(3-) alt_id: CHEBI:10967 alt_id: CHEBI:12616 alt_id: CHEBI:21789 synonym: "(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-succinyl-L-2-amino-6-oxoheptanedioate" RELATED [IUBMB:] synonym: "N-succinyl-L-2-amino-6-oxopimelate" RELATED [ChEBI:] synonym: "(R)-2-(succinylamino)-6-oxoheptanedioate" RELATED [IntEnz:] synonym: "N-succinyl-2-L-amino-6-oxoheptanedioate" RELATED [IntEnz:] synonym: "C11H12NO8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1/fC11H12NO8/h12H/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C04462 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:35266 relationship: has_functional_parent CHEBI:36165 is_a: CHEBI:27092 [Term] id: CHEBI:29748 name: chorismate(2-) alt_id: CHEBI:13993 alt_id: CHEBI:23225 synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "chorismate" RELATED [IntEnz:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1/fC10H8O6/q-2" RELATED InChI [ChEBI:] xref: Beilstein:6278304 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:17333 [Term] id: CHEBI:35181 name: 4-amino-4-deoxychorismate(2-) alt_id: CHEBI:11956 alt_id: CHEBI:35180 synonym: "(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-4-deoxychorismate" RELATED [KEGG COMPOUND:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "4-amino-4-deoxychorismate" RELATED [IntEnz:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1/fC10H9NO5/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:18198 relationship: has_functional_parent CHEBI:29748 [Term] id: CHEBI:29934 name: prephenate(2-) alt_id: CHEBI:14884 alt_id: CHEBI:26256 synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "prephenate" RELATED [IntEnz:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+" RELATED InChI [ChEBI:] xref: Beilstein:3682733 "Beilstein Registry Number" xref: ChEBI:C00254 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:16666 [Term] id: CHEBI:36173 name: pyridinedicarboxylate synonym: "pyridinedicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:28965 [Term] id: CHEBI:36167 name: dipicolinate(2-) synonym: "dipicolinate" RELATED [ChEBI:] synonym: "pyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:328957 "Gmelin Registry Number" xref: Beilstein:4137659 "Beilstein Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46835 [Term] id: CHEBI:14148 name: dihydrodipicolinate(2-) relationship: has_functional_parent CHEBI:36167 [Term] id: CHEBI:11421 name: 2,3-dihydrodipicolinate(2-) synonym: "2,3-dihydrodipicolinate" RELATED [IntEnz:] synonym: "2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/fC7H5NO4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:14148 relationship: is_conjugate_base_of CHEBI:48052 [Term] id: CHEBI:30620 name: (S)-2,3-dihydrodipicolinate(2-) alt_id: CHEBI:23739 alt_id: CHEBI:19312 synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "L-2,3-Dihydrodipicolinate" RELATED [KEGG COMPOUND:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1/fC7H5NO4/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03340 "KEGG COMPOUND" is_a: CHEBI:11421 relationship: is_conjugate_base_of CHEBI:18042 [Term] id: CHEBI:11408 name: 2,3,4,5-tetrahydrodipicolinate(2-) synonym: "2,3,4,5-tetrahydrodipicolinate" RELATED [IntEnz:] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H7NO4/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36167 relationship: is_conjugate_base_of CHEBI:32976 [Term] id: CHEBI:16845 name: (S)-2,3,4,5-tetrahydrodipicolinate(2-) alt_id: CHEBI:13042 alt_id: CHEBI:6152 alt_id: CHEBI:21189 synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IUBMB:] synonym: "(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "L-2,3,4,5-tetrahydrodipicolinate" RELATED [IntEnz:] synonym: "L-2,3,4,5-Tetrahydrodipicolinate" RELATED [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC7H7NO4/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03972 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:864 is_a: CHEBI:11408 [Term] id: CHEBI:29959 name: quinolinate(2-) alt_id: CHEBI:26417 alt_id: CHEBI:14975 synonym: "pyridine-2,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolinate" RELATED [ChEBI:] synonym: "pyridine-2,3-dicarboxylate" RELATED [IntEnz:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:329233 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46828 [Term] id: CHEBI:46839 name: lutidinate(2-) synonym: "lutidinate" RELATED [ChEBI:] synonym: "pyridine-2,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:406942 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46841 [Term] id: CHEBI:46861 name: cinchomeronate(2-) synonym: "cinchomeronate" RELATED [ChEBI:] synonym: "pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccncc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1343263 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46862 [Term] id: CHEBI:11807 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylate synonym: "3-hydroxy-2-methylpyridine-4,5-dicarboxylate" RELATED [IntEnz:] synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5NO5" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C([O-])=O)c(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2/fC8H5NO5/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:25340 is_a: CHEBI:38182 relationship: is_conjugate_base_of CHEBI:17978 relationship: has_functional_parent CHEBI:46861 [Term] id: CHEBI:46871 name: isocinchomeronate(2-) synonym: "pyridine-2,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(nc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3906718 "Beilstein Registry Number" xref: Gmelin:406404 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46870 [Term] id: CHEBI:46877 name: dinicotinate(2-) synonym: "dinicotinate" RELATED [ChEBI:] synonym: "pyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cncc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1484440 "Gmelin Registry Number" is_a: CHEBI:36173 relationship: is_conjugate_base_of CHEBI:46878 [Term] id: CHEBI:36175 name: octenedioates is_a: CHEBI:28965 [Term] id: CHEBI:36280 name: oct-2-enedioate is_a: CHEBI:36175 [Term] id: CHEBI:18034 name: 4-fumarylacetoacetate(2-) alt_id: CHEBI:11988 alt_id: CHEBI:20368 synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "fumarylacetoacetate" RELATED [UM-BBD:] synonym: "4-fumarylacetoacetate" RELATED [IntEnz:] synonym: "C8H6O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+" RELATED InChI [ChEBI:] xref: ChEBI:C01061 "KEGG COMPOUND" xref: ChEBI:c0110 "UM-BBD compID" relationship: has_functional_parent CHEBI:36280 relationship: is_conjugate_base_of CHEBI:30907 [Term] id: CHEBI:30031 name: succinate(2-) alt_id: CHEBI:15125 alt_id: CHEBI:26803 alt_id: CHEBI:22941 synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "succinate" RELATED [IntEnz:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:1863859 "Beilstein Registry Number" xref: Gmelin:240255 "Gmelin Registry Number" xref: ChemIDplus:56-14-4 "CAS Registry Number" xref: ChEBI:c0312 "UM-BBD compID" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:15741 [Term] id: CHEBI:17214 name: (2S)-2-isopropyl-3-oxosuccinate(2-) alt_id: CHEBI:11765 alt_id: CHEBI:19975 synonym: "(2S)-2-isopropyl-3-oxosuccinate" RELATED [IntEnz:] synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC7H8O5/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:1467 [Term] id: CHEBI:28107 name: 2-hydroxy-2-isopropylbutanedioate alt_id: CHEBI:19595 alt_id: CHEBI:1115 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:16452 name: oxaloacetate(2-) alt_id: CHEBI:25731 alt_id: CHEBI:12820 alt_id: CHEBI:24958 alt_id: CHEBI:14703 synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-oxaloacetate" RELATED [IntEnz:] synonym: "oxobutanedioate" RELATED [ChemIDplus:] synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "oxaloacetate" RELATED [IntEnz:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1242579 "Gmelin Registry Number" xref: ChemIDplus:149-63-3 "CAS Registry Number" xref: Beilstein:3605372 "Beilstein Registry Number" xref: ChEBI:C00036 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_acid_of CHEBI:30744 [Term] id: CHEBI:19418 name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [ChEBI:] synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2/fC8H9NO6/h9H/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:16216 [Term] id: CHEBI:17240 name: itaconate(2-) alt_id: CHEBI:24932 alt_id: CHEBI:14484 synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylenesuccinate(2-)" RELATED [ChemIDplus:] synonym: "methylenesuccinic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "itaconate" RELATED [IntEnz:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] xref: ChemIDplus:2964-00-3 "CAS Registry Number" xref: Gmelin:327340 "Gmelin Registry Number" xref: Beilstein:3904702 "Beilstein Registry Number" xref: ChEBI:C00490 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:30838 [Term] id: CHEBI:22262 name: adenylosuccinate relationship: is_conjugate_base_of CHEBI:15919 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:15595 name: malate(2-) alt_id: CHEBI:25114 alt_id: CHEBI:14556 synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "mal" RELATED [IUPAC:] synonym: "malate" RELATED [IntEnz:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:149-61-1 "CAS Registry Number" xref: Gmelin:327305 "Gmelin Registry Number" xref: Beilstein:3664410 "Beilstein Registry Number" xref: ChEBI:C00711 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:6650 [Term] id: CHEBI:15588 name: (R)-malate(2-) alt_id: CHEBI:11002 alt_id: CHEBI:18685 synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-malate" RELATED [ChEBI:] synonym: "(R)-malate" RELATED [IntEnz:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H4O5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C00497 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15589 relationship: is_conjugate_base_of CHEBI:30796 is_a: CHEBI:15595 [Term] id: CHEBI:15589 name: (S)-malate(2-) alt_id: CHEBI:18784 alt_id: CHEBI:13140 alt_id: CHEBI:11066 synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-malate" RELATED [IntEnz:] synonym: "(S)-malate" RELATED [IntEnz:] synonym: "C4H4O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H4O5/q-2" RELATED InChI [ChEBI:] xref: Beilstein:4133558 "Beilstein Registry Number" xref: ChEBI:C00149 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15588 relationship: is_conjugate_base_of CHEBI:30797 is_a: CHEBI:15595 [Term] id: CHEBI:15596 name: sinapoyl (S)-malate alt_id: CHEBI:26685 alt_id: CHEBI:15086 alt_id: CHEBI:9154 synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sinapoyl-(S)-malate" RELATED [IntEnz:] synonym: "Sinapoyl-(S)-malate" RELATED [KEGG COMPOUND:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC(=O)[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02887 "KEGG COMPOUND" is_a: CHEBI:36188 relationship: has_functional_parent CHEBI:15589 [Term] id: CHEBI:15592 name: 3-isopropylmalate(2-) alt_id: CHEBI:11760 alt_id: CHEBI:11843 alt_id: CHEBI:20094 synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "3-isopropylmalate" RELATED [IntEnz:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H10O5/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:35114 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:35121 name: (2R,3S)-3-isopropylmalate(2-) alt_id: CHEBI:1565 alt_id: CHEBI:35120 synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinate" RELATED [ChEBI:] synonym: "(2R,3S)-3-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "2-D-threo-Hydroxy-3-carboxy-isocaproate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1/fC7H10O5/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04411 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:43468 is_a: CHEBI:15592 [Term] id: CHEBI:35129 name: 2-isopropylmalate(2-) synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-isopropylsuccinate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxyisocaproate" RELATED [ChEBI:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/fC7H10O5/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:28635 relationship: has_functional_parent CHEBI:30031 [Term] id: CHEBI:1178 name: (2S)-2-isopropylmalate(2-) synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-isopropylmalate" RELATED [IntEnz:] synonym: "(2S)-2-Isopropylmalate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1/fC7H10O5/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:35129 relationship: is_conjugate_base_of CHEBI:35128 [Term] id: CHEBI:38712 name: 2-mercaptosuccinate synonym: "2-mercaptobutanedioate" RELATED [ChEBI:] synonym: "2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(S)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327565 "Gmelin Registry Number" xref: Beilstein:4986676 "Beilstein Registry Number" is_a: CHEBI:38710 relationship: has_functional_parent CHEBI:30031 relationship: is_tautomer_of CHEBI:38714 [Term] id: CHEBI:38715 name: thiomalate(3-) synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfidosuccinate" RELATED [ChEBI:] synonym: "C4H3O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3/fC4H3O4S/h9h/q-3" RELATED InChI [ChEBI:] xref: Gmelin:327564 "Gmelin Registry Number" xref: Beilstein:4181562 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30031 relationship: is_conjugate_base_of CHEBI:38710 is_a: CHEBI:38717 [Term] id: CHEBI:15792 name: malonate(2-) alt_id: CHEBI:44151 alt_id: CHEBI:14563 alt_id: CHEBI:25130 synonym: "(-)OOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "malo" RELATED [IUPAC:] synonym: "malonic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "propanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "MALONATE ION" RELATED [MSDchem:] synonym: "malonate" RELATED [IntEnz:] synonym: "C3H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:141932 "Gmelin Registry Number" xref: ChemIDplus:156-80-9 "CAS Registry Number" xref: Beilstein:3904386 "Beilstein Registry Number" xref: MSDchem:MLI "MSDchem" xref: ChEBI:C00383 "KEGG COMPOUND" is_a: CHEBI:28965 is_a: CHEBI:25355 [Term] id: CHEBI:21468 name: N-(3,4-dichlorophenyl)malonate relationship: has_functional_parent CHEBI:15792 is_a: CHEBI:36683 [Term] id: CHEBI:17649 name: hydroxymalonate(2-) alt_id: CHEBI:19645 alt_id: CHEBI:11598 alt_id: CHEBI:14422 alt_id: CHEBI:46268 synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxymalonate" RELATED [IntEnz:] synonym: "TARTRONATE" RELATED [MSDchem:] synonym: "C3H2O5" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] xref: ChEBI:C02500 "KEGG COMPOUND" xref: Gmelin:325483 "Gmelin Registry Number" xref: MSDchem:TTN "MSDchem" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_acid_of CHEBI:16513 [Term] id: CHEBI:17453 name: methylmalonate(2-) alt_id: CHEBI:14603 alt_id: CHEBI:25317 synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylmalonate" RELATED [IntEnz:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:142212 "Gmelin Registry Number" xref: Beilstein:3904597 "Beilstein Registry Number" xref: ChEBI:C02170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15792 relationship: is_conjugate_base_of CHEBI:30860 [Term] id: CHEBI:36191 name: hexenedioates is_a: CHEBI:28965 [Term] id: CHEBI:25781 name: hex-2-enedioate is_a: CHEBI:36191 relationship: is_conjugate_base_of CHEBI:36192 [Term] id: CHEBI:16967 name: (Z)-5-oxohex-2-enedioate alt_id: CHEBI:18817 alt_id: CHEBI:12416 alt_id: CHEBI:12038 synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:] synonym: "gamma-oxalocrotonate" RELATED [ChEBI:] synonym: "(Z)-5-oxohex-2-enedioate" EXACT [IntEnz:] synonym: "4-oxalocrotonate" RELATED [IntEnz:] synonym: "C6H4O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-/fC6H4O5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25781 relationship: is_conjugate_base_of CHEBI:32808 [Term] id: CHEBI:36193 name: cyclohexadienedicarboxylates is_a: CHEBI:28965 [Term] id: CHEBI:23294 name: cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate is_a: CHEBI:36193 [Term] id: CHEBI:26092 name: phthalates is_a: CHEBI:28965 [Term] id: CHEBI:17563 name: phthalate(2-) alt_id: CHEBI:26090 alt_id: CHEBI:14831 synonym: "benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-benzenedicarboxylate" RELATED [ChEBI:] synonym: "phthalate" RELATED [IntEnz:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=C(C=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] xref: ChemIDplus:3198-29-6 "CAS Registry Number" xref: Gmelin:3530 "Gmelin Registry Number" xref: Beilstein:3906509 "Beilstein Registry Number" xref: ChEBI:C01606 "KEGG COMPOUND" xref: ChEBI:c0181 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:29069 is_a: CHEBI:26092 [Term] id: CHEBI:30043 name: terephthalate(2-) alt_id: CHEBI:26868 alt_id: CHEBI:15211 synonym: "1,4-benzenedicarboxylate" RELATED [ChemIDplus:] synonym: "1,4-benzenedicarboxylic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "terephthalate" RELATED [IntEnz:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:3198-30-9 "CAS Registry Number" xref: Gmelin:328024 "Gmelin Registry Number" xref: Beilstein:3590515 "Beilstein Registry Number" xref: ChEBI:C06337 "KEGG COMPOUND" xref: ChEBI:c0184 "UM-BBD compID" is_a: CHEBI:26092 relationship: is_conjugate_base_of CHEBI:15702 [Term] id: CHEBI:36205 name: cyclobutanedicarboxylates is_a: CHEBI:28965 [Term] id: CHEBI:35690 name: cyclobutane-1,1-dicarboxylate(2-) synonym: "cbdca" RELATED [IUPAC:] synonym: "cbdca(2-)" RELATED [ChEBI:] synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:405673 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:35694 is_a: CHEBI:36205 [Term] id: CHEBI:24515 name: heptanedioate is_a: CHEBI:28965 [Term] id: CHEBI:18325 name: 2-succinatobenzoate alt_id: CHEBI:19778 alt_id: CHEBI:12835 alt_id: CHEBI:1278 synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-succinatobenzoate" RELATED [ChEBI:] synonym: "2-succinylbenzoate" RELATED [IntEnz:] synonym: "2-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "o-Succinylbenzoate" RELATED [KEGG COMPOUND:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2/fC11H8O5/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02730 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:44788 [Term] id: CHEBI:23836 name: diphenate(2-) synonym: "[O-]C(=O)c1ccccc1-c2ccccc2C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/fC14H8O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:19283 [Term] id: CHEBI:17560 name: 2,2'-iminodipropanoate alt_id: CHEBI:19284 alt_id: CHEBI:11404 synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-iminodipropanoate" EXACT [IntEnz:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "CC(NC(C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:406411 "Gmelin Registry Number" xref: ChEBI:C03210 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:857 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:28965 [Term] id: CHEBI:37031 name: meso-2,2'-iminodipropanoate synonym: "(2R,2'S)-2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'S)-2,2'-iminodipropanoate" RELATED [IUPAC:] synonym: "meso-2,2'-iminodipropanoate" EXACT [IUBMB:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N[C@H](C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4+/fC6H9NO4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:17560 relationship: is_conjugate_base_of CHEBI:37028 [Term] id: CHEBI:19492 name: 2-hydroxychromene-2,8-dicarboxylate is_a: CHEBI:39436 is_a: CHEBI:28965 [Term] id: CHEBI:29780 name: isochorismate(2-) synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Isochorismate" RELATED [KEGG COMPOUND:] synonym: "isochorismate" RELATED [IntEnz:] synonym: "C10H8O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1/fC10H8O6/q-2" RELATED InChI [ChEBI:] xref: Beilstein:8334070 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:17582 [Term] id: CHEBI:50187 name: pamoate(2-) synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" RELATED [ChEBI:] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H14O6" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cc2c(O)c(cc3ccccc23)C([O-])=O)c4ccccc4cc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2/fC23H14O6/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3917704 "Beilstein Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:50186 relationship: is_part_of CHEBI:31680 [Term] id: CHEBI:30782 name: acetylenedicarboxylate(1-) synonym: "3-carboxyprop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4HO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1/fC4HO4/h5H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3538404 "Beilstein Registry Number" xref: Gmelin:533093 "Gmelin Registry Number" is_a: CHEBI:28965 relationship: is_conjugate_base_of CHEBI:30781 relationship: is_conjugate_acid_of CHEBI:15357 [Term] id: CHEBI:17128 name: adipate(2-) alt_id: CHEBI:22264 alt_id: CHEBI:13744 synonym: "O2C(CH2)4CO2 dianion" RELATED [NIST Chemistry WebBook:] synonym: "adipate dianion" RELATED [ChemIDplus:] synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "hexan-1,6-dicarboxylate" RELATED [ChEBI:] synonym: "adipate" RELATED [IntEnz:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:326743 "Gmelin Registry Number" xref: Beilstein:3904826 "Beilstein Registry Number" xref: ChemIDplus:764-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:764-65-8 "CAS Registry Number" xref: UM-BBD:c0123 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30833 is_a: CHEBI:28965 [Term] id: CHEBI:15775 name: 3-oxoadipate(2-) alt_id: CHEBI:11870 alt_id: CHEBI:20162 alt_id: CHEBI:1631 synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxoadipate" RELATED [IntEnz:] synonym: "3-Keto-adipate" RELATED [KEGG COMPOUND:] synonym: "3-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "C6H6O5" RELATED FORMULA [UM-BBD:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2" RELATED InChI [ChEBI:] xref: ChEBI:c0100 "UM-BBD compID" xref: KEGG COMPOUND:689-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17128 relationship: is_conjugate_base_of CHEBI:37440 [Term] id: CHEBI:36180 name: butenedioate alt_id: CHEBI:22956 alt_id: CHEBI:22957 synonym: "but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/fC4H2O4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:874013 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:37155 is_a: CHEBI:28965 [Term] id: CHEBI:17479 name: enol-oxaloacetate alt_id: CHEBI:12810 alt_id: CHEBI:23910 synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyethylenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "enol-oxaloacetate" EXACT [IntEnz:] synonym: "hydroxyfumarate" RELATED [ChEBI:] synonym: "C4H2O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-/fC4H2O5/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3942454 "Beilstein Registry Number" xref: ChEBI:C02606 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36180 relationship: is_conjugate_acid_of CHEBI:28394 [Term] id: CHEBI:29806 name: fumarate(2-) alt_id: CHEBI:24122 alt_id: CHEBI:42511 alt_id: CHEBI:14284 synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "FUMARATE" RELATED [MSDchem:] synonym: "fumarate" RELATED [IntEnz:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/fC4H2O4/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:142-42-7 "CAS Registry Number" xref: Beilstein:1861276 "Beilstein Registry Number" xref: Gmelin:325288 "Gmelin Registry Number" xref: ChEBI:C00122 "KEGG COMPOUND" xref: ChEBI:c0111 "UM-BBD compID" xref: MSDchem:FMR "MSDchem" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37154 [Term] id: CHEBI:17795 name: dihydroxyfumarate(2-) alt_id: CHEBI:23780 alt_id: CHEBI:14164 synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyfumarate" RELATED [IntEnz:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C(\\O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+/fC4H2O6/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 relationship: is_conjugate_base_of CHEBI:4593 [Term] id: CHEBI:36986 name: mesaconate(2-) alt_id: CHEBI:14584 alt_id: CHEBI:11622 alt_id: CHEBI:19700 synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylfumarate" RELATED [KEGG COMPOUND:] synonym: "Mesaconate" RELATED [KEGG COMPOUND:] synonym: "mesaconate" RELATED [IntEnz:] synonym: "2-methylfumarate" RELATED [IntEnz:] synonym: "methylfumarate" RELATED [ChEBI:] synonym: "C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+/fC5H4O4/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C01732 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29806 relationship: is_conjugate_base_of CHEBI:16600 [Term] id: CHEBI:30780 name: maleate(2-) alt_id: CHEBI:25118 alt_id: CHEBI:14559 synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "male" RELATED [IUPAC:] synonym: "maleate" RELATED [IntEnz:] synonym: "C4H2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-/fC4H2O4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3588415 "Beilstein Registry Number" xref: Gmelin:49853 "Gmelin Registry Number" is_a: CHEBI:36180 relationship: is_conjugate_base_of CHEBI:37156 relationship: is_part_of CHEBI:35030 [Term] id: CHEBI:19703 name: 2-methylmaleate relationship: has_functional_parent CHEBI:30780 [Term] id: CHEBI:17081 name: dimethylmaleate(2-) alt_id: CHEBI:14174 alt_id: CHEBI:4622 alt_id: CHEBI:23811 synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylmaleate" RELATED [IntEnz:] synonym: "Dimethylmaleate" RELATED [KEGG COMPOUND:] synonym: "C6H7O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(=C(/C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30780 relationship: is_conjugate_base_of CHEBI:23812 [Term] id: CHEBI:13997 name: citramalate(2-) synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "2-methylmalate" RELATED [ChEBI:] synonym: "citramalate" RELATED [IntEnz:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36180 relationship: is_conjugate_base_of CHEBI:15584 [Term] id: CHEBI:30934 name: D-citramalate(2-) alt_id: CHEBI:18562 alt_id: CHEBI:10977 synonym: "(2R)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-2-methylsuccinate" RELATED [IUPAC:] synonym: "(3R)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-methylmalate" RELATED [KEGG COMPOUND:] synonym: "D-citramalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-methylmalate" RELATED [IntEnz:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:C02612 "KEGG COMPOUND" is_a: CHEBI:13997 relationship: is_conjugate_base_of CHEBI:15586 [Term] id: CHEBI:30936 name: L-citramalate(2-) alt_id: CHEBI:18775 alt_id: CHEBI:30937 alt_id: CHEBI:18569 alt_id: CHEBI:10889 alt_id: CHEBI:11039 synonym: "(2S)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-methylsuccinate" RELATED [ChEBI:] synonym: "(3S)-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methylmalate" RELATED [KEGG COMPOUND:] synonym: "L-Citramalate" RELATED [KEGG COMPOUND:] synonym: "S-Citramalate" RELATED [KEGG COMPOUND:] synonym: "(S)-citramalate" RELATED [ChEBI:] synonym: "L-citramalate" RELATED [IntEnz:] synonym: "C5H6O5" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" is_a: CHEBI:13997 relationship: is_conjugate_acid_of CHEBI:29003 [Term] id: CHEBI:15357 name: acetylenedicarboxylate(2-) alt_id: CHEBI:19487 alt_id: CHEBI:13716 synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butynedioate" RELATED [ChEBI:] synonym: "acetylenedicarboxylate" RELATED [IntEnz:] synonym: "C4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:325291 "Gmelin Registry Number" xref: Beilstein:3662972 "Beilstein Registry Number" xref: ChEBI:C03248 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30782 is_a: CHEBI:28965 [Term] id: CHEBI:30623 name: oxalate(2-) alt_id: CHEBI:14702 alt_id: CHEBI:25729 alt_id: CHEBI:44820 synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "ox" RELATED [IUPAC:] synonym: "oxalate" RELATED [IntEnz:] synonym: "OXALATE ION" RELATED [MSDchem:] synonym: "C2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2/fC2O4/q-2" RELATED InChI [ChEBI:] xref: Beilstein:1905970 "Beilstein Registry Number" xref: Gmelin:2207 "Gmelin Registry Number" xref: ChemIDplus:338-70-5 "CAS Registry Number" xref: ChEBI:C00209 "KEGG COMPOUND" xref: UM-BBD:c0017 "UM-BBD compID" xref: MSDchem:OXL "MSDchem" relationship: is_conjugate_base_of CHEBI:46904 is_a: CHEBI:28965 [Term] id: CHEBI:38710 name: thiomalate(2-) synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:38711 relationship: is_conjugate_base_of CHEBI:38708 relationship: is_conjugate_acid_of CHEBI:38715 [Term] id: CHEBI:38714 name: 3-carboxy-2-sulfidopropanoate synonym: "3-carboxy-2-sulfidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/h9h,5H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:602203 "Gmelin Registry Number" is_a: CHEBI:38710 relationship: is_tautomer_of CHEBI:38712 [Term] id: CHEBI:35757 name: monocarboxylic acid anions alt_id: CHEBI:13657 alt_id: CHEBI:3407 alt_id: CHEBI:25382 synonym: "monocarboxylate" RELATED [IntEnz:] synonym: "Carboxylate" RELATED [KEGG COMPOUND:] synonym: "Monocarboxylate" RELATED [KEGG COMPOUND:] synonym: "monocarboxylates" RELATED [ChEBI:] synonym: "monocarboxylic acid anion" RELATED [ChEBI:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00060 "KEGG COMPOUND" is_a: CHEBI:29067 [Term] id: CHEBI:30066 name: thioglycolate(1-) alt_id: CHEBI:26966 alt_id: CHEBI:15236 synonym: "mercaptoacetate" RELATED [ChEBI:] synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "thioglycolate" RELATED [IntEnz:] synonym: "C2H3O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1/fC2H3O2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324390 "Gmelin Registry Number" xref: Beilstein:3903690 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:29805 relationship: is_conjugate_base_of CHEBI:30065 relationship: is_conjugate_acid_of CHEBI:47869 [Term] id: CHEBI:18071 name: (methylthio)acetate alt_id: CHEBI:44116 alt_id: CHEBI:22059 alt_id: CHEBI:12773 synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "[METHYLTHIO]ACETATE" RELATED [MSDchem:] synonym: "S-methylthioglycolate" RELATED [IntEnz:] synonym: "C3H5O2S" RELATED FORMULA [ChEBI:] synonym: "CSCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323968 "Gmelin Registry Number" xref: MSDchem:MTG "MSDchem" xref: Beilstein:3661093 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:47870 relationship: has_functional_parent CHEBI:30066 [Term] id: CHEBI:30089 name: acetate alt_id: CHEBI:22165 alt_id: CHEBI:40480 alt_id: CHEBI:13704 synonym: "Azetat" RELATED [ChEBI:] synonym: "CH3-COO(-)" RELATED [IUPAC:] synonym: "Ethanoat" RELATED [ChEBI:] synonym: "MeCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "ethanoate" RELATED [ChEBI:] synonym: "ACETATE ION" RELATED [MSDchem:] synonym: "acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetate" EXACT [IntEnz:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] synonym: "CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1379 "Gmelin Registry Number" xref: Beilstein:1901470 "Beilstein Registry Number" xref: ChemIDplus:71-50-1 "CAS Registry Number" xref: NIST Chemistry WebBook:71-50-1 "CAS Registry Number" xref: ChEBI:C00033 "KEGG COMPOUND" xref: ChEBI:c0050 "UM-BBD compID" xref: MSDchem:ACT "MSDchem" relationship: is_conjugate_base_of CHEBI:15366 is_a: CHEBI:35757 [Term] id: CHEBI:23123 name: chloroacetate synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2ClO2/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:27869 relationship: has_functional_parent CHEBI:30089 [Term] id: CHEBI:28240 name: dichloroacetate alt_id: CHEBI:23694 synonym: "dichloracetate" RELATED [ChemIDplus:] synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloroacetate ion" RELATED [ChemIDplus:] synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus:] synonym: "C2HCl2O2" RELATED FORMULA [ChemIDplus:] synonym: "[O-]C(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HCl2O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:13425-80-4 "CAS Registry Number" xref: Gmelin:200685 "Gmelin Registry Number" xref: ChemIDplus:3903873 "Beilstein Registry Number" xref: ChEBI:c0012 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:36386 [Term] id: CHEBI:27455 name: trichloroacetate alt_id: CHEBI:27094 synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroacetate(1-)" RELATED [ChemIDplus:] synonym: "trichloroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C2Cl3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2Cl3O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:200855 "Gmelin Registry Number" xref: Beilstein:3588433 "Beilstein Registry Number" xref: ChemIDplus:14357-05-2 "CAS Registry Number" xref: ChEBI:c0016 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:30956 [Term] id: CHEBI:23715 name: difluoroacetate synonym: "F2CHCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HF2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HF2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324480 "Gmelin Registry Number" xref: Beilstein:3536875 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83193-04-8 "CAS Registry Number" xref: UM-BBD:c0800 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:23716 relationship: has_functional_parent CHEBI:30089 [Term] id: CHEBI:18172 name: fluoroacetate alt_id: CHEBI:14273 alt_id: CHEBI:24063 synonym: "FCH2CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "fluoroacetate" EXACT [IntEnz:] synonym: "C2H2FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2FO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323482 "Gmelin Registry Number" xref: Beilstein:3536125 "Beilstein Registry Number" xref: ChemIDplus:513-62-2 "CAS Registry Number" xref: NIST Chemistry WebBook:513-62-2 "CAS Registry Number" xref: ChEBI:C06108 "KEGG COMPOUND" xref: ChEBI:c0801 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_part_of CHEBI:38699 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30775 [Term] id: CHEBI:27110 name: trifluoroacetate synonym: "CF3CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "CF3COO(-)" RELATED [ChEBI:] synonym: "tfa" RELATED [IUPAC:] synonym: "trifluoroacetate" EXACT [ChEBI:] synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C2F3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2F3O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14477-72-6 "CAS Registry Number" xref: NIST Chemistry WebBook:14477-72-6 "CAS Registry Number" xref: Gmelin:82342 "Gmelin Registry Number" xref: UM-BBD:c0799 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:45892 relationship: has_functional_parent CHEBI:30089 [Term] id: CHEBI:16237 name: 4-chlorophenylacetate alt_id: CHEBI:20342 alt_id: CHEBI:11975 alt_id: CHEBI:11976 synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorophenylacetate" EXACT [IntEnz:] synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1=CC=C(Cl)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:3665314 "Beilstein Registry Number" xref: ChEBI:C03077 "KEGG COMPOUND" xref: ChEBI:c0385 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:30749 [Term] id: CHEBI:28440 name: (2,6-dihydroxyphenyl)acetate alt_id: CHEBI:19400 synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dihydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(O)c1CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:952 [Term] id: CHEBI:16169 name: homogentisate alt_id: CHEBI:24615 alt_id: CHEBI:14410 alt_id: CHEBI:11452 synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dihydroxyphenylacetate" RELATED [IntEnz:] synonym: "homogentisate" EXACT [IntEnz:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c(CC([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3668593 "Beilstein Registry Number" xref: ChEBI:C00544 "KEGG COMPOUND" xref: ChEBI:c0108 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:44747 [Term] id: CHEBI:28139 name: bis(4-chlorophenyl)acetate alt_id: CHEBI:22891 alt_id: CHEBI:3118 relationship: has_functional_parent CHEBI:30089 [Term] id: CHEBI:18401 name: phenylacetate alt_id: CHEBI:14779 alt_id: CHEBI:25975 synonym: "2-phenylethanoate" RELATED [ChEBI:] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylacetate" EXACT [IntEnz:] synonym: "C8H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327522 "Gmelin Registry Number" xref: Beilstein:3539899 "Beilstein Registry Number" xref: UM-BBD:c0211 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:30745 [Term] id: CHEBI:17612 name: (3,4-dihydroxyphenyl)acetate alt_id: CHEBI:11697 alt_id: CHEBI:11696 alt_id: CHEBI:19889 synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphenylacetate" RELATED [IntEnz:] synonym: "homoprotocatechuate" RELATED [ChEBI:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC([O-])=O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01161 "KEGG COMPOUND" xref: UM-BBD:c0272 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:41941 relationship: has_functional_parent CHEBI:18401 [Term] id: CHEBI:25147 name: mandelate synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [ChEBI:] synonym: "alpha-hydroxybenzeneacetate" RELATED [ChEBI:] synonym: "alpha-hydroxybenzeneacetic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mandelate ion" RELATED [ChemIDplus:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:328159 "Gmelin Registry Number" xref: Beilstein:3905858 "Beilstein Registry Number" xref: Beilstein:4135334 "Beilstein Registry Number" xref: ChemIDplus:769-61-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:35825 is_a: CHEBI:36059 [Term] id: CHEBI:32382 name: (R)-mandelate alt_id: CHEBI:11004 alt_id: CHEBI:18688 synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxy-2-phenylacetate" RELATED [KEGG COMPOUND:] synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:] synonym: "(R)-mandelate" EXACT [IntEnz:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1/fC8H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328161 "Gmelin Registry Number" xref: UM-BBD:611-71-2 "CAS Registry Number" xref: ChEBI:C01983 "KEGG COMPOUND" xref: ChEBI:c0153 "UM-BBD compID" is_a: CHEBI:25147 relationship: is_conjugate_base_of CHEBI:17656 [Term] id: CHEBI:17756 name: (S)-mandelate alt_id: CHEBI:11034 alt_id: CHEBI:18786 alt_id: CHEBI:11067 synonym: "(2S)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-mandelate" EXACT [IntEnz:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1/fC8H7O3/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:17199-29-0 "CAS Registry Number" xref: Gmelin:328160 "Gmelin Registry Number" xref: ChEBI:C01984 "KEGG COMPOUND" xref: ChEBI:c0154 "UM-BBD compID" is_a: CHEBI:25147 relationship: is_conjugate_base_of CHEBI:32800 [Term] id: CHEBI:27622 name: 3-methoxy-4-hydroxymandelate alt_id: CHEBI:20105 alt_id: CHEBI:1573 relationship: has_functional_parent CHEBI:25147 [Term] id: CHEBI:32804 name: 4-hydroxymandelate alt_id: CHEBI:20409 alt_id: CHEBI:12008 synonym: "4-hydroxymandelate" EXACT [IntEnz:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "OC(C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:25147 relationship: is_conjugate_base_of CHEBI:16388 [Term] id: CHEBI:27996 name: (R)-4-hydroxymandelate alt_id: CHEBI:18671 synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C05343 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17210 relationship: is_conjugate_base_of CHEBI:32803 is_a: CHEBI:32804 [Term] id: CHEBI:17210 name: (S)-4-hydroxymandelate alt_id: CHEBI:11032 alt_id: CHEBI:11052 alt_id: CHEBI:18757 synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-hydroxymandelate" EXACT [IntEnz:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C([O-])=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03198 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27996 relationship: is_conjugate_base_of CHEBI:32802 is_a: CHEBI:32804 [Term] id: CHEBI:29805 name: glycolate alt_id: CHEBI:14348 alt_id: CHEBI:24388 synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycolate" EXACT [IntEnz:] synonym: "C2H3O3" RELATED FORMULA [ChEBI:] synonym: "OCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1/fC2H3O3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00160 "KEGG COMPOUND" xref: ChEBI:c0008 "UM-BBD compID" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:17497 [Term] id: CHEBI:19763 name: 2-phosphoglycolate relationship: is_conjugate_base_of CHEBI:17150 is_a: CHEBI:29805 [Term] id: CHEBI:19733 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" RELATED [UM-BBD:] synonym: "C10H13O3" RELATED FORMULA [UM-BBD:] synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/fC10H13O3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:c0410 "UM-BBD compID" relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:28045 [Term] id: CHEBI:20479 name: (5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate synonym: "(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethyl-4-sulfobut-2-en-4-olide" RELATED [UM-BBD:] synonym: "4-sulfolactone" RELATED [UM-BBD:] synonym: "C6H4O7S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2/fC6H4O7S/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0553 "UM-BBD compID" is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:30089 is_a: CHEBI:22960 [Term] id: CHEBI:48999 name: 4-hydroxyphenylacetate synonym: "Oc1ccc(CC([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30089 relationship: is_conjugate_base_of CHEBI:18101 [Term] id: CHEBI:17272 name: propionate alt_id: CHEBI:14903 alt_id: CHEBI:26290 synonym: "CH3-CH2-COO(-)" RELATED [IUPAC:] synonym: "EtCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "propionate" EXACT [IUPAC:] synonym: "propanoate" RELATED [IntEnz:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] synonym: "CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1820 "Gmelin Registry Number" xref: Beilstein:3587503 "Beilstein Registry Number" xref: ChemIDplus:72-03-7 "CAS Registry Number" xref: NIST Chemistry WebBook:72-03-7 "CAS Registry Number" xref: ChEBI:C00163 "KEGG COMPOUND" xref: ChEBI:c0277 "UM-BBD compID" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30768 [Term] id: CHEBI:17000 name: tropate alt_id: CHEBI:15268 alt_id: CHEBI:27156 synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropate" EXACT [IntEnz:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OCC(C([O-])=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329096 "Gmelin Registry Number" xref: KEGG COMPOUND:529-64-6 "CAS Registry Number" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" xref: ChEBI:C01456 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:30765 [Term] id: CHEBI:15361 name: pyruvate alt_id: CHEBI:14987 alt_id: CHEBI:26462 synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "pyruvate" EXACT [IntEnz:] synonym: "2-oxopropanoate" RELATED [ChEBI:] synonym: "C3H3O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/fC3H3O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2502 "Gmelin Registry Number" xref: Beilstein:3587721 "Beilstein Registry Number" xref: ChemIDplus:57-60-3 "CAS Registry Number" xref: ChEBI:C00022 "KEGG COMPOUND" xref: ChEBI:c0159 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:32816 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35179 relationship: is_part_of CHEBI:50144 [Term] id: CHEBI:19602 name: 2-hydroxy-3-carboxybenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:19603 name: 2-hydroxy-3-methylbenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:27040 name: trans-2-carboxybenzylidenepyruvate relationship: has_functional_parent CHEBI:15361 [Term] id: CHEBI:17180 name: 3-hydroxypyruvate alt_id: CHEBI:14425 alt_id: CHEBI:20082 alt_id: CHEBI:11837 synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxypyruvate" RELATED [IntEnz:] synonym: "3-hydroxypyruvate" EXACT [IntEnz:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1/fC3H3O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904014 "Beilstein Registry Number" xref: ChEBI:C00168 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:30841 [Term] id: CHEBI:18110 name: 3-phosphonatooxypyruvate(3-) alt_id: CHEBI:11884 alt_id: CHEBI:11883 alt_id: CHEBI:20191 synonym: "2-oxo-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonooxypyruvate" RELATED [IntEnz:] synonym: "3-phosphohydroxypyruvate" RELATED [IntEnz:] synonym: "C3H2O7P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3" RELATED InChI [ChEBI:] xref: ChEBI:C03232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 is_a: CHEBI:36952 [Term] id: CHEBI:17271 name: 3-phosphonatopyruvate(3-) alt_id: CHEBI:11885 alt_id: CHEBI:20193 synonym: "2-oxo-3-phosphonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphonopyruvate" RELATED [IntEnz:] synonym: "C3H2O6P" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O6P/q-3" RELATED InChI [ChEBI:] xref: Beilstein:6201899 "Beilstein Registry Number" xref: ChEBI:C02798 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:30935 [Term] id: CHEBI:17468 name: (4-bromophenylsulfanyl)pyruvate alt_id: CHEBI:12735 alt_id: CHEBI:22016 synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-bromophenyl)sulfanylpyruvate" RELATED [ChEBI:] synonym: "S-(4-Bromophenyl)-mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "S-(4-bromophenyl)-mercaptopyruvate" RELATED [IntEnz:] synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1/fC9H6BrO3S/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:8934 relationship: has_functional_parent CHEBI:3179 [Term] id: CHEBI:29055 name: 3,4-dihydroxyphenylpyruvate alt_id: CHEBI:11698 alt_id: CHEBI:19890 synonym: "(3,4-dihydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" RELATED [ChEBI:] synonym: "3,4-dihydroxyphenylpyruvate" EXACT [IntEnz:] synonym: "C9H7O5" RELATED FORMULA [ChEBI:] synonym: "OC1=C(O)C=C(C=C1)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:19891 [Term] id: CHEBI:18005 name: keto-phenylpyruvate alt_id: CHEBI:14784 alt_id: CHEBI:12821 alt_id: CHEBI:26007 synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-phenylpyruvate" EXACT [IntEnz:] synonym: "phenylpyruvate" RELATED [IntEnz:] synonym: "3-phenyl-2-oxopropanoate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3944391 "Beilstein Registry Number" xref: Gmelin:847922 "Gmelin Registry Number" xref: ChEBI:C00166 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:30851 [Term] id: CHEBI:36242 name: 3-(4-hydroxyphenyl)pyruvate alt_id: CHEBI:11725 alt_id: CHEBI:12016 alt_id: CHEBI:11727 alt_id: CHEBI:20425 synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:] synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(4-hydroxy-phenyl)pyruvate" RELATED [IntEnz:] synonym: "4-hydroxyphenylpyruvate" RELATED [IntEnz:] synonym: "3-(4-hydroxyphenyl)pyruvate" EXACT [IntEnz:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1/fC9H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01179 "KEGG COMPOUND" xref: ChEBI:c0235 "UM-BBD compID" relationship: has_functional_parent CHEBI:15361 relationship: is_conjugate_base_of CHEBI:15999 [Term] id: CHEBI:16510 name: 3-hydroxypropionate alt_id: CHEBI:11836 alt_id: CHEBI:20079 synonym: "3-Hydroxypropionate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypropanoate" RELATED [IntEnz:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "OCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1/fC3H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324424 "Gmelin Registry Number" xref: Beilstein:3903725 "Beilstein Registry Number" xref: ChEBI:C01013 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:33404 [Term] id: CHEBI:24996 name: lactate synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-hydroxypropionate" RELATED [ChemIDplus:] synonym: "MeCH(OH)CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/fC3H5O3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:113-21-3 "CAS Registry Number" xref: NIST Chemistry WebBook:113-21-3 "CAS Registry Number" xref: Gmelin:240074 "Gmelin Registry Number" xref: Beilstein:3587719 "Beilstein Registry Number" xref: ChEBI:C01432 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:28358 is_a: CHEBI:36059 [Term] id: CHEBI:16004 name: (R)-lactate alt_id: CHEBI:11001 alt_id: CHEBI:18684 synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lactate" RELATED [ChEBI:] synonym: "(R)-lactate" EXACT [IntEnz:] synonym: "D-2-hydroxypropanoate" RELATED [ChEBI:] synonym: "D-2-hydroxypropionate" RELATED [ChEBI:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:362716 "Gmelin Registry Number" xref: Beilstein:4655978 "Beilstein Registry Number" xref: ChEBI:C00256 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16651 relationship: is_conjugate_base_of CHEBI:42111 is_a: CHEBI:24996 [Term] id: CHEBI:15597 name: (2R)-2-O-phosphonato-3-sulfonatolactate alt_id: CHEBI:11648 synonym: "(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-phospho-3-sulfolactate" RELATED [IntEnz:] synonym: "C3H3O9PS" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16004 relationship: is_conjugate_base_of CHEBI:32896 [Term] id: CHEBI:16651 name: (S)-lactate alt_id: CHEBI:11065 alt_id: CHEBI:18783 alt_id: CHEBI:12411 synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lactate" RELATED [UM-BBD:] synonym: "(S)-lactate" EXACT [IntEnz:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324523 "Gmelin Registry Number" xref: Beilstein:4655977 "Beilstein Registry Number" xref: ChEBI:C00186 "KEGG COMPOUND" xref: ChEBI:c0152 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:16004 relationship: is_conjugate_base_of CHEBI:422 is_a: CHEBI:24996 [Term] id: CHEBI:24773 name: 3-(imidazol-5-yl)lactate synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "C6H7N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(CC1=CN=CN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C05568 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27487 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:17282 name: 3-(indol-3-yl)lactate alt_id: CHEBI:14453 alt_id: CHEBI:5916 alt_id: CHEBI:24812 synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "indolelactate" RELATED [IntEnz:] synonym: "Indolelactate" RELATED [KEGG COMPOUND:] synonym: "indole-3-lactate" RELATED [ChEBI:] synonym: "C11H10NO3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/fC11H10NO3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:24813 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:27524 name: 3-(6-hydroxyindol-3-yl)lactate alt_id: CHEBI:2192 alt_id: CHEBI:20728 synonym: "6-hydroxyindole-3-lactate" RELATED [ChEBI:] synonym: "6-Hydroxyindolelactate" RELATED [KEGG COMPOUND:] synonym: "C11H10NO4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1/fC11H10NO4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:36665 [Term] id: CHEBI:28580 name: 3-mercaptolactate alt_id: CHEBI:20102 alt_id: CHEBI:1572 relationship: has_functional_parent CHEBI:24996 [Term] id: CHEBI:36659 name: 3-(4-hydroxyphenyl)lactate alt_id: CHEBI:11726 alt_id: CHEBI:19932 synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "p-Hydroxyphenyllactate" RELATED [KEGG COMPOUND:] synonym: "3-(4-hydroxyphenyl)lactate" EXACT [IntEnz:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/fC9H9O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:17385 [Term] id: CHEBI:10980 name: (R)-3-(4-hydroxyphenyl)lactate synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-(4-hydroxyphenyl)lactate" EXACT [IntEnz:] synonym: "(R)-3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1/fC9H9O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:36659 relationship: is_conjugate_base_of CHEBI:16003 [Term] id: CHEBI:8100 name: 3-phenyllactate synonym: "2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:24996 relationship: is_conjugate_base_of CHEBI:25998 [Term] id: CHEBI:11009 name: (R)-3-phenyllactate synonym: "(2R)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-phenyllactate" RELATED [IntEnz:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "O[C@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1/fC9H9O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:8100 relationship: is_conjugate_base_of CHEBI:32978 relationship: is_enantiomer_of CHEBI:32979 [Term] id: CHEBI:32979 name: (S)-3-phenyllactate synonym: "(2S)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1/fC9H9O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5740554 "Beilstein Registry Number" is_a: CHEBI:8100 relationship: is_enantiomer_of CHEBI:11009 relationship: is_conjugate_base_of CHEBI:43065 [Term] id: CHEBI:48944 name: isobutyrate alt_id: CHEBI:11627 alt_id: CHEBI:25334 synonym: "2-methylpropanoate" RELATED [IntEnz:] synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "iPrCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "isobutanoate" RELATED [ChEBI:] synonym: "methylpropanoate" RELATED [ChEBI:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/fC4H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324364 "Gmelin Registry Number" xref: Beilstein:3903644 "Beilstein Registry Number" xref: ChemIDplus:5711-69-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5711-69-3 "CAS Registry Number" xref: UM-BBD:c0383 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16135 is_a: CHEBI:28868 [Term] id: CHEBI:19641 name: 2-hydroxyisobutyrate relationship: has_functional_parent CHEBI:48944 is_a: CHEBI:36059 [Term] id: CHEBI:19315 name: 2,3-dihydroxy-2-methylpropanoate synonym: "2,3-Dihydroxy-2-methyl propionate" RELATED [UM-BBD:] synonym: "2,3-dihydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyrate" RELATED [ChEBI:] synonym: "C4H7O4" RELATED FORMULA [UM-BBD:] synonym: "CC(O)(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1/fC4H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:c0521 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:36532 [Term] id: CHEBI:33190 name: 3-oxopropanoate alt_id: CHEBI:20180 alt_id: CHEBI:11877 alt_id: CHEBI:14564 synonym: "3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "formylacetate" RELATED [ChEBI:] synonym: "malonic semialdehyde" RELATED [UM-BBD:] synonym: "3-oxopropanoate" EXACT [IntEnz:] synonym: "C3H3O3" RELATED FORMULA [UM-BBD:] synonym: "[H]C(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1/fC3H3O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1997238 "Gmelin Registry Number" xref: ChEBI:C00222 "KEGG COMPOUND" xref: ChEBI:c0287 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:17960 [Term] id: CHEBI:19960 name: 3-amino-3-(4-hydroxyphenyl)propanoate relationship: is_conjugate_base_of CHEBI:16939 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:28403 name: 2-hydroxy-3-(4-hydroxyphenyl)propanoate alt_id: CHEBI:19598 alt_id: CHEBI:1117 relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:19600 [Term] id: CHEBI:16331 name: phloretate alt_id: CHEBI:19933 alt_id: CHEBI:14786 synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-hydroxyphenyl)propanate" RELATED [ChEBI:] synonym: "phloretate" EXACT [IntEnz:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "OC1=CC=C(CCC([O-])=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:1785227 "Gmelin Registry Number" xref: ChEBI:C01744 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:32980 [Term] id: CHEBI:16815 name: enol-phenylpyruvate alt_id: CHEBI:12811 alt_id: CHEBI:23912 synonym: "2-Hydroxy-3-phenylpropenoate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-phenylacrylate" RELATED [ChEBI:] synonym: "2-hydroxy-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "enol-phenylpyruvate" EXACT [IntEnz:] synonym: "enol-Phenylpyruvate" EXACT [KEGG COMPOUND:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "OC(=CC1=CC=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C02763 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:32815 is_a: CHEBI:36059 [Term] id: CHEBI:11805 name: 3-hydroxy-2-methylpropanoate synonym: "3-Hydroxy-2-methylpropanoate" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxyisobutyrate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylpropanoate" EXACT [IntEnz:] synonym: "3-hydroxy-2-methylpropionate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18064 relationship: has_functional_parent CHEBI:17272 [Term] id: CHEBI:46951 name: 3-(2,3-dihydroxyphenyl)propanoate alt_id: CHEBI:11713 alt_id: CHEBI:19918 synonym: "2,3-Dihydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT [IntEnz:] synonym: "C9H9O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(CCC([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1/fC9H9O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:7374461 "Beilstein Registry Number" xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" xref: ChEBI:c0423 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:18136 [Term] id: CHEBI:46957 name: 3-(2-hydroxyphenyl)propanoate alt_id: CHEBI:14578 alt_id: CHEBI:11719 synonym: "2-Hydroxyphenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "3-(2-Hydroxyphenyl)propionate" RELATED [UM-BBD:] synonym: "Melilotate" RELATED [ChEBI:] synonym: "melilotate" RELATED [IntEnz:] synonym: "3-(2-hydroxyphenyl)propanoate" EXACT [IntEnz:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3905812 "Beilstein Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" xref: UM-BBD:c0398 "UM-BBD compID" relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16104 [Term] id: CHEBI:49016 name: 3-(methylthio)propionate synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropanoate" RELATED [ChEBI:] synonym: "C4H7O2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:7125938 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17272 is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:1438 [Term] id: CHEBI:13043 name: 3-amino-L-alaninate synonym: "(2S)-2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3-diaminopropanoate" RELATED [IntEnz:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1/fC3H7N2O2/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17272 relationship: is_conjugate_base_of CHEBI:16303 relationship: has_functional_parent CHEBI:32431 is_a: CHEBI:49983 [Term] id: CHEBI:35902 name: oxo monocarboxylic acid anions alt_id: CHEBI:35178 alt_id: CHEBI:35901 is_a: CHEBI:35903 is_a: CHEBI:35757 [Term] id: CHEBI:35973 name: 3-oxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:19680 name: 2-methylacetoacetate synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3-oxobutyrate" RELATED [ChEBI:] synonym: "CC(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5246120 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:37079 [Term] id: CHEBI:16944 name: L-2-amino-3-oxobutanoate alt_id: CHEBI:6156 alt_id: CHEBI:13048 alt_id: CHEBI:21195 synonym: "(2S)-2-amino-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "L-2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "L-2-amino-3-oxobutanoate" EXACT [IntEnz:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03508 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:40673 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:33558 is_a: CHEBI:35973 [Term] id: CHEBI:27765 name: (S)-2-hydroxy-3-methyl-3-oxopentanoate alt_id: CHEBI:18736 alt_id: CHEBI:379 relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35973 is_a: CHEBI:36059 [Term] id: CHEBI:17982 name: 6-acetamido-3-oxohexanoate alt_id: CHEBI:20154 alt_id: CHEBI:20692 alt_id: CHEBI:12203 synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-acetamido-3-oxohexanoate" EXACT [IntEnz:] synonym: "C8H12NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1/fC8H12NO4/h9H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03682 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:2165 [Term] id: CHEBI:29743 name: 3-oxododecanoate alt_id: CHEBI:11873 alt_id: CHEBI:20167 synonym: "3-Oxododecanoate" EXACT [KEGG COMPOUND:] synonym: "3-oxododecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxododecanoate" EXACT [IntEnz:] synonym: "C12H21O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C02367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18262 is_a: CHEBI:35973 relationship: is_conjugate_base_of CHEBI:18037 [Term] id: CHEBI:49256 name: (S)-2-acetyl-2-hydroxybutanoate synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetyl-2-hydroxybutyrate" RELATED [ChEBI:] synonym: "(S)-2-Aceto-2-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@](O)(C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1/fC6H9O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3604112 "Beilstein Registry Number" xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" is_a: CHEBI:35973 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:27681 [Term] id: CHEBI:35974 name: 4-oxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:15777 name: 4-oxocyclohexanecarboxylate alt_id: CHEBI:12039 alt_id: CHEBI:20464 synonym: "4-Oxocyclohexanecarboxylate" EXACT [KEGG COMPOUND:] synonym: "4-ketocyclohexanecarboxylate" RELATED [ChEBI:] synonym: "4-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxocyclohexanecarboxylate" EXACT [IntEnz:] synonym: "C7H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C03767 "KEGG COMPOUND" is_a: CHEBI:35974 relationship: has_functional_parent CHEBI:27804 [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:20051 name: 3-hydroxy-5-oxohexanoate synonym: "CC(=O)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35975 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:37032 [Term] id: CHEBI:12154 name: 5-oxohexanoate synonym: "4-acetylbutyrate" RELATED [ChEBI:] synonym: "5-ketocaproate" RELATED [ChEBI:] synonym: "5-ketohexanoate" RELATED [ChEBI:] synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxohexanoate" EXACT [IntEnz:] synonym: "delta-ketocaproate" RELATED [ChEBI:] synonym: "delta-oxocaproate" RELATED [ChEBI:] synonym: "gamma-Acetylbutyrate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:15888 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35975 [Term] id: CHEBI:16120 name: 5-oxopentanoate alt_id: CHEBI:20623 alt_id: CHEBI:14323 alt_id: CHEBI:24328 alt_id: CHEBI:12156 synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovalerate" RELATED [ChEBI:] synonym: "glutarate semialdehyde" RELATED [IntEnz:] synonym: "5-oxopentanoate" EXACT [IntEnz:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35975 relationship: is_conjugate_base_of CHEBI:39153 is_a: CHEBI:25798 is_a: CHEBI:26643 [Term] id: CHEBI:35976 name: 6-oxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:18322 name: 6-oxohexanoate alt_id: CHEBI:20749 alt_id: CHEBI:12226 alt_id: CHEBI:22265 synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "adipate semialdehyde" RELATED [UM-BBD:] synonym: "6-oxohexanoate" EXACT [IntEnz:] synonym: "hexan-1-one-6-carboxylate" RELATED [ChEBI:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:c0112 "UM-BBD compID" xref: ChEBI:C06102 "KEGG COMPOUND" xref: ChEBI:c0112 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:2490 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:35976 is_a: CHEBI:22266 [Term] id: CHEBI:29001 name: (3R)-3-isopropenyl-6-oxoheptanoate alt_id: CHEBI:202 alt_id: CHEBI:18560 synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1/fC10H15O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11405 "KEGG COMPOUND" xref: ChEBI:c0676 "UM-BBD compID" relationship: has_functional_parent CHEBI:32362 is_a: CHEBI:35976 relationship: is_conjugate_base_of CHEBI:37287 relationship: is_enantiomer_of CHEBI:211 [Term] id: CHEBI:23256 name: cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate is_a: CHEBI:35976 relationship: has_functional_parent CHEBI:35982 is_a: CHEBI:36059 [Term] id: CHEBI:18540 name: (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate synonym: "(2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate" EXACT [UM-BBD:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)C=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3-,7-5+/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:c0226 "UM-BBD compID" relationship: has_functional_parent CHEBI:36060 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:20745 name: (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate synonym: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2,4,5-trimethyl-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" RELATED [UM-BBD:] synonym: "C16H11Cl4O4" RELATED FORMULA [ChEBI:] synonym: "O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(\\Cl)Cl)\\c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-/fC14H7Cl4O4/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0415 "UM-BBD compID" relationship: has_functional_parent CHEBI:36060 is_a: CHEBI:35976 is_a: CHEBI:36059 is_a: CHEBI:36683 [Term] id: CHEBI:29000 name: (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate alt_id: CHEBI:2225 alt_id: CHEBI:20744 relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 is_a: CHEBI:36683 [Term] id: CHEBI:28977 name: 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:19601 alt_id: CHEBI:1120 relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:28961 name: 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate alt_id: CHEBI:1138 alt_id: CHEBI:19620 relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:19622 name: 2-hydroxy-6-oxoocta-2,4-dienoate relationship: has_functional_parent CHEBI:36061 is_a: CHEBI:35976 is_a: CHEBI:36059 [Term] id: CHEBI:19327 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O6" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+/fC12H9O6/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" xref: ChEBI:c0428 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28990 is_a: CHEBI:35976 relationship: has_functional_parent CHEBI:36550 [Term] id: CHEBI:36538 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate alt_id: CHEBI:19617 synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate" RELATED [UM-BBD:] synonym: "C12H9O5" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+/fC12H9O5/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" xref: ChEBI:c0041 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1135 relationship: has_functional_parent CHEBI:36550 is_a: CHEBI:35976 [Term] id: CHEBI:211 name: (3S)-3-isopropenyl-6-oxoheptanoate synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-Isopropenyl-6-oxoheptanoate" EXACT [KEGG COMPOUND:] synonym: "C10H15O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1/fC10H15O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11419 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32362 is_a: CHEBI:35976 relationship: is_conjugate_base_of CHEBI:37291 relationship: is_enantiomer_of CHEBI:29001 [Term] id: CHEBI:35979 name: dioxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:29071 name: 3-deoxy-D-glycero-hexo-2,5-diulosonate alt_id: CHEBI:20004 alt_id: CHEBI:11790 alt_id: CHEBI:10901 synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-2,5-hexodiulosonate" RELATED [IntEnz:] synonym: "C6H7O6" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1/fC6H7O6/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35979 relationship: is_conjugate_base_of CHEBI:15623 [Term] id: CHEBI:35980 name: trioxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:19338 name: 2,4,6-trioxoheptanoate synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1/fC7H7O5/q-1" RELATED InChI [ChEBI:] xref: ChEBI:c0157 "UM-BBD compID" is_a: CHEBI:35980 relationship: has_functional_parent CHEBI:32362 relationship: is_conjugate_base_of CHEBI:36554 [Term] id: CHEBI:35984 name: 7-oxo monocarboxylic acid anions is_a: CHEBI:35902 [Term] id: CHEBI:12266 name: 8-amino-7-oxononanoate synonym: "8-Amino-7-oxononanoate" EXACT [KEGG COMPOUND:] synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-amino-7-oxononanoate" EXACT [IntEnz:] synonym: "C9H16NO3" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1/fC9H16NO3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15830 relationship: has_functional_parent CHEBI:32361 is_a: CHEBI:35984 [Term] id: CHEBI:22731 name: 3-oxo-3-phenylpropionate synonym: "3-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:102239 "Gmelin Registry Number" xref: UM-BBD:29285-17-4 "CAS Registry Number" xref: Beilstein:4988854 "Beilstein Registry Number" xref: UM-BBD:c0267 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28759 is_a: CHEBI:35902 [Term] id: CHEBI:25798 name: oxopentanoate synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35902 [Term] id: CHEBI:28644 name: 2-oxopentanoate alt_id: CHEBI:19753 alt_id: CHEBI:1257 synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxovalerate" RELATED [ChEBI:] synonym: "alpha-ketovalerate" RELATED [ChEBI:] synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3903935 "Beilstein Registry Number" xref: Gmelin:533175 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:33033 is_a: CHEBI:25798 [Term] id: CHEBI:20177 name: 3-oxopentanoate synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxovalerate" RELATED [ChEBI:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3933943 "Beilstein Registry Number" is_a: CHEBI:25798 relationship: is_conjugate_base_of CHEBI:27401 [Term] id: CHEBI:39150 name: 4-oxopentanoate synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325844 "Gmelin Registry Number" xref: Beilstein:3537533 "Beilstein Registry Number" is_a: CHEBI:25798 relationship: is_conjugate_base_of CHEBI:45630 [Term] id: CHEBI:12109 name: 5-aminolevulinate synonym: "5-amino-4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminolevulinate" EXACT [IntEnz:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3937762 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:17549 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:39150 [Term] id: CHEBI:35179 name: 2-oxo monocarboxylic acid anions synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:35902 [Term] id: CHEBI:11812 name: 3-hydroxy-3-methyl-2-oxobutanoate synonym: "2-Oxo-3-hydroxyisovalerate" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "3-hydroxy-3-methyl-2-oxobutanoate" EXACT [IntEnz:] synonym: "C5H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1/fC5H7O4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17667 is_a: CHEBI:36059 [Term] id: CHEBI:28524 name: (R)-3-hydroxy-3-methyl-2-oxobutanoate alt_id: CHEBI:18665 alt_id: CHEBI:321 is_a: CHEBI:11812 [Term] id: CHEBI:11851 name: 3-methyl-2-oxobutanoate synonym: "2-Oxo-3-methylbutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoisovalerate" RELATED [KEGG COMPOUND:] synonym: "3-methyl-2-oxobutanoate" EXACT [IntEnz:] synonym: "C5H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16530 relationship: has_functional_parent CHEBI:17968 [Term] id: CHEBI:28686 name: (R)-3-methyl-2-oxobutanoate alt_id: CHEBI:18669 alt_id: CHEBI:327 is_a: CHEBI:11851 [Term] id: CHEBI:18814 name: (Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate synonym: "(3Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate" RELATED [UM-BBD:] synonym: "C10H6O7S" RELATED FORMULA [UM-BBD:] synonym: "Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1-/fC10H6O7S/q-2" RELATED InChI [ChEBI:] xref: ChEBI:c0323 "UM-BBD compID" relationship: has_functional_parent CHEBI:35900 is_a: CHEBI:35179 is_a: CHEBI:22713 [Term] id: CHEBI:23297 name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is_a: CHEBI:35179 is_a: CHEBI:35904 [Term] id: CHEBI:16763 name: 2-oxobutanoate alt_id: CHEBI:19741 alt_id: CHEBI:11636 synonym: "2-ketobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxobutyrate" RELATED [IntEnz:] synonym: "alpha-ketobutyrate" RELATED [UM-BBD:] synonym: "alpha-oxobutyrate" RELATED [UM-BBD:] synonym: "2-oxobutanoate" EXACT [IntEnz:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3601760 "Beilstein Registry Number" xref: Gmelin:899148 "Gmelin Registry Number" xref: ChEBI:C00109 "KEGG COMPOUND" xref: ChEBI:c0360 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:30831 [Term] id: CHEBI:16723 name: 4-methylthio-2-oxobutanoate alt_id: CHEBI:12029 alt_id: CHEBI:20451 synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthio-2-oxobutanoate" EXACT [IntEnz:] synonym: "C5H7O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:3662236 "Beilstein Registry Number" xref: ChEBI:C01180 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:33574 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:35179 [Term] id: CHEBI:16490 name: S-adenosyl-4-methylthio-2-oxobutanoate alt_id: CHEBI:22033 alt_id: CHEBI:12758 synonym: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" RELATED [ChEBI:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate" RELATED [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "C15H19N5O6S" RELATED FORMULA [ChEBI:] synonym: "C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1/f/h16H2" RELATED InChI [ChEBI:] xref: Beilstein:9665212 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:8944 relationship: has_functional_parent CHEBI:16723 [Term] id: CHEBI:18253 name: 5-guanidino-2-oxopentanoate alt_id: CHEBI:12129 alt_id: CHEBI:20572 synonym: "5-carbamimidamido-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-guanidino-2-oxo-pentanoate" RELATED [IntEnz:] synonym: "2-oxo-5-guanidino-pentanoate" RELATED [ChEBI:] synonym: "2-oxo-5-guanidinopentanoate" RELATED [ChEBI:] synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:] synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1/fC6H10N3O3/h7,9H,8H2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:2060 [Term] id: CHEBI:17572 name: 5-amino-2-oxopentanoate alt_id: CHEBI:20540 alt_id: CHEBI:2026 alt_id: CHEBI:12104 synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxo-5-amino-pentanoate" RELATED [ChEBI:] synonym: "2-oxo-5-aminopentanoate" RELATED [ChEBI:] synonym: "alpha-keto-delta-aminopentanoate" RELATED [ChEBI:] synonym: "2-Oxo-5-amino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-aminovalerate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "5-Amino-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-delta-aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-amino-2-oxopentanoate" EXACT [IntEnz:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01110 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:49268 [Term] id: CHEBI:28654 name: 3-methyl-2-oxopentanoate alt_id: CHEBI:20116 alt_id: CHEBI:1585 synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-keto-beta-methyl-n-valerate" RELATED [ChEBI:] synonym: "2-Oxo-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:3904281 "Beilstein Registry Number" xref: KEGG COMPOUND:C03465 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 [Term] id: CHEBI:35146 name: (S)-3-methyl-2-oxopentanoate alt_id: CHEBI:18568 alt_id: CHEBI:11049 alt_id: CHEBI:18755 alt_id: CHEBI:10888 synonym: "CC[C@H](C)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1/fC6H9O3/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:15614 is_a: CHEBI:28654 [Term] id: CHEBI:17865 name: 4-methyl-2-oxopentanoate alt_id: CHEBI:20438 alt_id: CHEBI:12020 synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoisocaproate" RELATED [ChEBI:] synonym: "4-methyl-2-oxopentanoate" EXACT [IntEnz:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904096 "Beilstein Registry Number" xref: ChEBI:C00233 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:48430 [Term] id: CHEBI:15360 name: acetylpyruvate alt_id: CHEBI:22202 alt_id: CHEBI:13718 synonym: "2,4-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylpyruvate" EXACT [IntEnz:] synonym: "C5H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1/fC5H5O4/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:5699-58-1 "CAS Registry Number" xref: ChEBI:C02132 "KEGG COMPOUND" xref: ChEBI:c0158 "UM-BBD compID" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:2424 [Term] id: CHEBI:35177 name: 2-oxohexanoate alt_id: CHEBI:19752 alt_id: CHEBI:11640 synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "2-oxohexanoate" EXACT [IntEnz:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00902 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17308 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:17120 [Term] id: CHEBI:36655 name: glyoxylate alt_id: CHEBI:35977 alt_id: CHEBI:24420 alt_id: CHEBI:14368 synonym: "Glyoxylat" RELATED [ChEBI:] synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "glyoxylate" EXACT [IntEnz:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1/fC2HO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323497 "Gmelin Registry Number" xref: Beilstein:3903641 "Beilstein Registry Number" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:16891 [Term] id: CHEBI:36656 name: phenylglyoxylate alt_id: CHEBI:25991 alt_id: CHEBI:14783 alt_id: CHEBI:13885 synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylglyoxylate" EXACT [IntEnz:] synonym: "benzoylformate" RELATED [IntEnz:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328162 "Gmelin Registry Number" xref: Beilstein:3904908 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:18280 relationship: has_functional_parent CHEBI:36655 [Term] id: CHEBI:19758 name: 2-oxophytanate relationship: has_functional_parent CHEBI:29889 is_a: CHEBI:35179 [Term] id: CHEBI:17162 name: 2-oxostearate alt_id: CHEBI:19755 alt_id: CHEBI:11645 synonym: "2-oxooctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxostearate" EXACT [IntEnz:] synonym: "C18H33O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C00869 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:30820 [Term] id: CHEBI:11641 name: 2-oxopent-4-enoate synonym: "2-Oxopent-4-enoate" EXACT [KEGG COMPOUND:] synonym: "2-oxopent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopent-4-enoate" EXACT [IntEnz:] synonym: "Oxopent-4-enoate" RELATED [KEGG COMPOUND:] synonym: "C5H5O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1/fC5H5O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" xref: UM-BBD:c0042 "UM-BBD compID" is_a: CHEBI:35179 relationship: is_tautomer_of CHEBI:37319 relationship: is_conjugate_base_of CHEBI:37318 relationship: has_functional_parent CHEBI:35935 [Term] id: CHEBI:38351 name: 2-oxohex-4-enoate synonym: "2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:38353 [Term] id: CHEBI:19751 name: trans-2-oxohex-4-enoate synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "2-oxohex-trans-4-enoate" RELATED [UM-BBD:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+/fC6H7O3/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0205 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28998 is_a: CHEBI:38351 [Term] id: CHEBI:38354 name: cis-2-oxohex-4-enoate synonym: "(4Z)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-4-hexenoate" RELATED [ChEBI:] synonym: "C6H7O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-/fC6H7O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38351 relationship: is_conjugate_base_of CHEBI:38352 [Term] id: CHEBI:11561 name: 2-dehydropantoate synonym: "2-Dehydropantoate" EXACT [KEGG COMPOUND:] synonym: "2-dehydropantoate" EXACT [IntEnz:] synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1/fC6H9O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" is_a: CHEBI:35179 relationship: is_conjugate_base_of CHEBI:17094 [Term] id: CHEBI:49257 name: (R)-3-hydroxy-3-methyl-2-oxopentanoate synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovalerate" RELATED [ChEBI:] synonym: "(R)-3-Hydroxy-3-methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "C6H9O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1/fC6H9O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" is_a: CHEBI:36059 is_a: CHEBI:35179 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:34008 [Term] id: CHEBI:15740 name: formate alt_id: CHEBI:24081 alt_id: CHEBI:14276 synonym: "HCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "formate" EXACT IUPAC_NAME [IUPAC:] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "formate" EXACT [IntEnz:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1006 "Gmelin Registry Number" xref: Beilstein:1901205 "Beilstein Registry Number" xref: ChemIDplus:71-47-6 "CAS Registry Number" xref: NIST Chemistry WebBook:71-47-6 "CAS Registry Number" xref: ChEBI:C00058 "KEGG COMPOUND" xref: ChEBI:c0106 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30751 is_a: CHEBI:35757 [Term] id: CHEBI:28868 name: fatty acid anions alt_id: CHEBI:13634 alt_id: CHEBI:4985 alt_id: CHEBI:24022 synonym: "fatty acid anion" RELATED [IntEnz:] synonym: "Alkanate" RELATED [KEGG COMPOUND:] synonym: "Fatty acid anion" RELATED [KEGG COMPOUND:] synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02403 "KEGG COMPOUND" is_a: CHEBI:18059 is_a: CHEBI:35757 [Term] id: CHEBI:25626 name: octadecadienoate synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28868 [Term] id: CHEBI:30245 name: linoleate alt_id: CHEBI:20826 alt_id: CHEBI:12272 alt_id: CHEBI:14515 synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "linoleate" EXACT [IntEnz:] synonym: "9-cis,12-cis-octadecadienoate" RELATED [IntEnz:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/fC18H31O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1509-85-9 "CAS Registry Number" xref: Beilstein:4139597 "Beilstein Registry Number" xref: Gmelin:667201 "Gmelin Registry Number" xref: ChEBI:C01595 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17351 is_a: CHEBI:25626 [Term] id: CHEBI:38393 name: octadeca-9,11-dienoate synonym: "9,11-octadecadienoate" RELATED [ChEBI:] synonym: "octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:25626 relationship: is_conjugate_base_of CHEBI:36025 [Term] id: CHEBI:17539 name: 9-cis,11-trans-octadecadienoate alt_id: CHEBI:12271 alt_id: CHEBI:20824 synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-cis,11-trans-octadecadienoate" EXACT [IntEnz:] synonym: "C18H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:32798 is_a: CHEBI:38393 [Term] id: CHEBI:18617 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate relationship: is_conjugate_base_of CHEBI:15654 relationship: has_functional_parent CHEBI:38393 [Term] id: CHEBI:14030 name: crepenynate synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-Octadec-9-en-12-ynoate" RELATED [KEGG COMPOUND:] synonym: "(Z)-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "cis-9-octadecen-12-ynoate" RELATED [ChEBI:] synonym: "Crepenynate" EXACT [KEGG COMPOUND:] synonym: "crepenynate" EXACT [IntEnz:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:16423 [Term] id: CHEBI:32395 name: arachidonate alt_id: CHEBI:13852 alt_id: CHEBI:22607 synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "arachidonate" EXACT [IntEnz:] synonym: "C20H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-/fC20H31O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:419207 "Gmelin Registry Number" xref: Beilstein:5439048 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:15843 [Term] id: CHEBI:17968 name: butyrate alt_id: CHEBI:13924 alt_id: CHEBI:22946 synonym: "n-butyrate" RELATED [ChemIDplus:] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC:] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "butyrate" EXACT [IUPAC:] synonym: "butanoate" RELATED [IntEnz:] synonym: "C4H7O2" RELATED FORMULA [ChEBI:] synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:324289 "Gmelin Registry Number" xref: Beilstein:3601060 "Beilstein Registry Number" xref: ChemIDplus:461-55-2 "CAS Registry Number" xref: ChEBI:C00246 "KEGG COMPOUND" xref: ChEBI:c0035 "UM-BBD compID" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:30772 [Term] id: CHEBI:20441 name: 4-(methylamino)butyrate synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylaminobutyrate" RELATED [UM-BBD:] synonym: "gamma-methylaminobutyrate" RELATED [UM-BBD:] synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:1119-48-8 "CAS Registry Number" xref: UM-BBD:c0474 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:37755 [Term] id: CHEBI:28340 name: L-2-aminobutyrate alt_id: CHEBI:18733 synonym: "(2S)-2-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:958982 "Gmelin Registry Number" xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" xref: Beilstein:4958536 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:35619 [Term] id: CHEBI:30566 name: gamma-aminobutyrate alt_id: CHEBI:11961 alt_id: CHEBI:20317 synonym: "4-Aminobutylate" RELATED [KEGG COMPOUND:] synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-aminobutanoate" RELATED [ChEBI:] synonym: "4-aminobutanoate" RELATED [IntEnz:] synonym: "4-aminobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3536873 "Beilstein Registry Number" xref: Gmelin:559138 "Gmelin Registry Number" xref: ChEBI:C00334 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:16865 [Term] id: CHEBI:16244 name: 4-(trimethylammonio)butanoate alt_id: CHEBI:12047 alt_id: CHEBI:20484 synonym: "4-(N-trimethylamino)butyrate" RELATED [ChemIDplus:] synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-butyrobetaine" RELATED [ChemIDplus:] synonym: "gamma-Butyrobetain" RELATED [ChemIDplus:] synonym: "gamma-butyrobetaine" RELATED [ChemIDplus:] synonym: "Actinine" RELATED [ChemIDplus:] synonym: "butyrobetaine" RELATED [ChemIDplus:] synonym: "deoxycarnitine" RELATED [ChemIDplus:] synonym: "4-trimethylammoniobutanoate" RELATED [IntEnz:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:3538300 "Beilstein Registry Number" xref: ChemIDplus:407-64-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:1941 relationship: has_functional_parent CHEBI:30566 [Term] id: CHEBI:16028 name: L-2,4-diaminobutyrate alt_id: CHEBI:21191 alt_id: CHEBI:13044 alt_id: CHEBI:13045 synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,4-diaminobutanoate" RELATED [IntEnz:] synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1/fC4H9N2O2/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:48950 [Term] id: CHEBI:16724 name: 4-hydroxybutanoate alt_id: CHEBI:12006 alt_id: CHEBI:20401 synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybutyrate" RELATED [IntEnz:] synonym: "gamma-hydroxybutyrate" RELATED [ChemIDplus:] synonym: "GHB" RELATED [ChemIDplus:] synonym: "4-hydroxybutanoate" EXACT [IntEnz:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "OCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1524032 "Gmelin Registry Number" xref: Beilstein:3903887 "Beilstein Registry Number" xref: ChemIDplus:591-81-1 "CAS Registry Number" xref: ChEBI:C00989 "KEGG COMPOUND" xref: ChEBI:c0022 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 relationship: is_conjugate_acid_of CHEBI:30830 [Term] id: CHEBI:11955 name: 4-amino-3-hydroxybutanoate synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "4-amino-3-hydroxybutanoate" EXACT [IntEnz:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" xref: ChEBI:C03678 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16080 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:36059 [Term] id: CHEBI:17126 name: carnitine alt_id: CHEBI:11817 alt_id: CHEBI:20047 alt_id: CHEBI:13947 alt_id: CHEBI:23038 synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "carnitine" EXACT [IntEnz:] synonym: "C7H15NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1866665 "Beilstein Registry Number" xref: ChemIDplus:461-06-3 "CAS Registry Number" xref: ChEBI:C00487 "KEGG COMPOUND" is_a: CHEBI:33707 relationship: has_functional_parent CHEBI:17968 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:3424 [Term] id: CHEBI:11060 name: (S)-carnitine synonym: "(+)-Carnitine" RELATED [ChemIDplus:] synonym: "(3S)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-carnitine" EXACT [IntEnz:] synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "Carnitine D-form" RELATED [ChemIDplus:] synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "D-Carnitine" RELATED [KEGG COMPOUND:] synonym: "d-Carnitine" RELATED [ChemIDplus:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4292316 "Beilstein Registry Number" xref: ChemIDplus:541-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C15025 "KEGG COMPOUND" is_a: CHEBI:17126 relationship: is_enantiomer_of CHEBI:16347 is_a: CHEBI:3424 [Term] id: CHEBI:16347 name: (R)-carnitine alt_id: CHEBI:6202 alt_id: CHEBI:21256 alt_id: CHEBI:13091 synonym: "(-)-Carnitine" RELATED [ChemIDplus:] synonym: "(-)-L-Carnitine" RELATED [ChemIDplus:] synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:] synonym: "Carnitine" RELATED [ChemIDplus:] synonym: "Levocarnitine" RELATED [ChemIDplus:] synonym: "Levocarnitine" RELATED [KEGG COMPOUND:] synonym: "L-Carnitine" RELATED [KEGG COMPOUND:] synonym: "Vitamin BT" RELATED [KEGG COMPOUND:] synonym: "L-carnitine" RELATED [IntEnz:] synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1782973 "Gmelin Registry Number" xref: Beilstein:4292315 "Beilstein Registry Number" xref: KEGG COMPOUND:541-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00318 "KEGG COMPOUND" xref: ChemIDplus:541-15-1 "CAS Registry Number" is_a: CHEBI:17126 relationship: is_enantiomer_of CHEBI:11060 is_a: CHEBI:3424 relationship: is_conjugate_base_of CHEBI:39547 [Term] id: CHEBI:17159 name: (R)-carnitinamide alt_id: CHEBI:6201 alt_id: CHEBI:21255 alt_id: CHEBI:13090 synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Carnitinamide" RELATED [KEGG COMPOUND:] synonym: "L-carnitinamide" RELATED [IntEnz:] synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02290 "KEGG COMPOUND" relationship: is_part_of CHEBI:48602 is_a: CHEBI:48604 is_a: CHEBI:22475 relationship: has_functional_parent CHEBI:16347 [Term] id: CHEBI:17387 name: O-acylcarnitines alt_id: CHEBI:12712 alt_id: CHEBI:7673 alt_id: CHEBI:21940 relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 [Term] id: CHEBI:18102 name: L-octanoylcarnitine alt_id: CHEBI:13147 alt_id: CHEBI:21366 alt_id: CHEBI:6279 synonym: "(3S)-3-octanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-octanoylcarnitine" EXACT [IntEnz:] synonym: "L-octanoyl-L-carnitine" RELATED [ChEBI:] synonym: "L-Octanoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "C15H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02838 "KEGG COMPOUND" is_a: CHEBI:17387 [Term] id: CHEBI:17490 name: L-palmitoylcarnitine alt_id: CHEBI:13150 alt_id: CHEBI:21369 alt_id: CHEBI:6281 synonym: "(3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC:] synonym: "L-palmitoylcarnitine" EXACT [IntEnz:] synonym: "L-palmitoyl-L-carnitine" RELATED [ChEBI:] synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:] synonym: "C23H45NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18877-64-0 "CAS Registry Number" xref: KEGG COMPOUND:C02990 "KEGG COMPOUND" is_a: CHEBI:17387 [Term] id: CHEBI:15960 name: O-acetylcarnitine alt_id: CHEBI:12711 alt_id: CHEBI:21936 alt_id: CHEBI:7669 synonym: "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "O-acetylcarnitine" EXACT [IntEnz:] synonym: "O-Acetyl-L-carnitine" RELATED [KEGG COMPOUND:] synonym: "O-Acetylcarnitine" EXACT [KEGG COMPOUND:] synonym: "C9H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02571 "KEGG COMPOUND" is_a: CHEBI:17387 [Term] id: CHEBI:21949 name: O-butanoyl-L-carnitine is_a: CHEBI:17387 [Term] id: CHEBI:28717 name: O-Decanoyl-L-carnitine alt_id: CHEBI:21951 alt_id: CHEBI:7681 is_a: CHEBI:17387 [Term] id: CHEBI:28867 name: O-Propanoylcarnitine alt_id: CHEBI:21972 alt_id: CHEBI:7701 is_a: CHEBI:17387 [Term] id: CHEBI:16758 name: 3-dehydrocarnitine alt_id: CHEBI:19995 alt_id: CHEBI:1485 alt_id: CHEBI:11779 synonym: "3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [ChEBI:] synonym: "3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" RELATED [KEGG COMPOUND:] synonym: "3-Dehydrocarnitine" EXACT [KEGG COMPOUND:] synonym: "3-dehydrocarnitine" EXACT [IntEnz:] synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10457-99-5 "CAS Registry Number" xref: KEGG COMPOUND:C02636 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 [Term] id: CHEBI:27627 name: 3-deoxycarnitine alt_id: CHEBI:1490 alt_id: CHEBI:20001 relationship: has_functional_parent CHEBI:17126 relationship: has_functional_parent CHEBI:3424 [Term] id: CHEBI:10979 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-((R)-3-hydroxybutanoyloxy)butanoate" RELATED [IntEnz:] synonym: "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate" RELATED [KEGG COMPOUND:] synonym: "C8H13O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1/fC8H13O5/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17663 relationship: has_functional_parent CHEBI:17968 [Term] id: CHEBI:37054 name: 3-hydroxybutanoate synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxybutyrate" RELATED [ChEBI:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4127635 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:20067 [Term] id: CHEBI:11047 name: (S)-3-hydroxybutanoate synonym: "(S)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxybutanoate" EXACT [IntEnz:] synonym: "(S)-3-hydroxybutyrate" RELATED [ChEBI:] synonym: "(S)-3-Hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4175317 "Beilstein Registry Number" xref: KEGG COMPOUND:C03197 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17290 relationship: is_enantiomer_of CHEBI:10983 is_a: CHEBI:37054 [Term] id: CHEBI:10983 name: (R)-3-hydroxybutanoate synonym: "(R)-3-hydroxybutanoate" EXACT [IntEnz:] synonym: "(R)-3-hydroxybutyrate" RELATED [ChEBI:] synonym: "(R)-3-Hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C4H7O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6114857 "Beilstein Registry Number" xref: KEGG COMPOUND:C01089 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:11047 relationship: is_conjugate_base_of CHEBI:17066 is_a: CHEBI:37054 [Term] id: CHEBI:13705 name: acetoacetate synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoacetate" EXACT [KEGG COMPOUND:] synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus:] synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus:] synonym: "acetoacetate" EXACT [IntEnz:] synonym: "C4H5O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:141-81-1 "CAS Registry Number" xref: Beilstein:4128534 "Beilstein Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" xref: UM-BBD:c0069 "UM-BBD compID" relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:15344 [Term] id: CHEBI:11951 name: 4-acetamidobutanoate synonym: "CC(=O)NCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3/h7H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:17645 [Term] id: CHEBI:11424 name: 2,3-dihydroxy-3-methylbutanoate synonym: "2,3-dihydroxy-3-methylbutanoate" EXACT [IntEnz:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/fC5H9O4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:17968 relationship: is_conjugate_base_of CHEBI:15689 [Term] id: CHEBI:49072 name: (R)-2,3-dihydroxy-3-methylbutanoate synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-isovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1/fC5H9O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:11424 relationship: is_conjugate_base_of CHEBI:15684 [Term] id: CHEBI:31011 name: valerate alt_id: CHEBI:25890 alt_id: CHEBI:14751 synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC:] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "pentanoate" RELATED [IntEnz:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10023-74-2 "CAS Registry Number" xref: Gmelin:325619 "Gmelin Registry Number" xref: Beilstein:3903735 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:17418 [Term] id: CHEBI:25350 name: mevalonate synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4383181 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:25351 relationship: has_functional_parent CHEBI:31011 [Term] id: CHEBI:36464 name: (R)-mevalonate alt_id: CHEBI:43870 alt_id: CHEBI:18690 alt_id: CHEBI:11005 synonym: "(3R)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "(R)-mevalonate" EXACT [IntEnz:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18790 relationship: is_conjugate_base_of CHEBI:17710 is_a: CHEBI:25350 [Term] id: CHEBI:18790 name: (S)-mevalonate synonym: "(3S)-3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Mevalonate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "C[C@](O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6191681 "Beilstein Registry Number" xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:28880 is_a: CHEBI:25350 relationship: is_enantiomer_of CHEBI:36464 [Term] id: CHEBI:16230 name: 5-hydroxypentanoate alt_id: CHEBI:12140 alt_id: CHEBI:20592 alt_id: CHEBI:2080 synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyvalerate" RELATED [ChEBI:] synonym: "5-hydroxypentanoate" EXACT [IntEnz:] synonym: "5-Hydroxypentanoate" EXACT [KEGG COMPOUND:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1/fC5H9O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02804 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:45564 [Term] id: CHEBI:15602 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate alt_id: CHEBI:186 alt_id: CHEBI:10865 alt_id: CHEBI:18545 synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate" RELATED [ChEBI:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvalinate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [IntEnz:] synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" RELATED [ChEBI:] synonym: "C8H14NO4" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1/fC8H14NO4/h10H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:49259 [Term] id: CHEBI:16594 name: 2,4-diaminopentanoate alt_id: CHEBI:11436 alt_id: CHEBI:19343 synonym: "2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diaminopentanoate" EXACT [IntEnz:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:904 [Term] id: CHEBI:15601 name: (2R,4S)-2,4-diaminopentanoate alt_id: CHEBI:10863 alt_id: CHEBI:21103 alt_id: CHEBI:12897 synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4S)-2,4-diaminovalerate" RELATED [ChEBI:] synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT [IntEnz:] synonym: "D-threo-2,4-diaminopentanoate" RELATED [ChEBI:] synonym: "D-threo-2,4-diaminopentanoate" RELATED [IntEnz:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/t3-,4+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:16594 relationship: is_conjugate_base_of CHEBI:4280 [Term] id: CHEBI:32964 name: ornithinate alt_id: CHEBI:11448 alt_id: CHEBI:19370 synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine anion" RELATED [JCBN:] synonym: "2,5-diaminopentanoate" RELATED [IntEnz:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1242186 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:18257 [Term] id: CHEBI:46914 name: L-ornithinate synonym: "(2S)-2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine anion" RELATED [JCBN:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1/fC5H11N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327281 "Gmelin Registry Number" is_a: CHEBI:32964 relationship: is_conjugate_base_of CHEBI:15729 [Term] id: CHEBI:11022 name: (S)-4-amino-5-oxopentanoate synonym: "(4S)-4-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-amino-5-oxopentanoate" EXACT [IntEnz:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](N)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1/fC5H8NO3/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:15757 relationship: has_functional_parent CHEBI:31011 is_a: CHEBI:35757 [Term] id: CHEBI:49258 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoate synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvalerate" RELATED [ChEBI:] synonym: "(2R,3R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:] synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" RELATED [KEGG COMPOUND:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:31011 relationship: is_conjugate_base_of CHEBI:27512 [Term] id: CHEBI:17120 name: hexanoate alt_id: CHEBI:24569 alt_id: CHEBI:14398 synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC:] synonym: "caproate" RELATED [ChEBI:] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nPnCO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "hexanoate" EXACT [IntEnz:] synonym: "C6H11O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:326340 "Gmelin Registry Number" xref: Beilstein:3601453 "Beilstein Registry Number" xref: ChEBI:C01585 "KEGG COMPOUND" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:30776 [Term] id: CHEBI:32396 name: 6-aminohexanoate alt_id: CHEBI:12206 alt_id: CHEBI:20703 synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "6-amino-n-caproate" RELATED [UM-BBD:] synonym: "6-aminohexanoate" EXACT [IntEnz:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:4373415 "Beilstein Registry Number" xref: UM-BBD:60-32-2 "CAS Registry Number" xref: ChEBI:C02378 "KEGG COMPOUND" xref: ChEBI:c0433 "UM-BBD compID" relationship: has_functional_parent CHEBI:17120 [Term] id: CHEBI:17125 name: 6-acetamido-3-aminohexanoate alt_id: CHEBI:12202 alt_id: CHEBI:20691 alt_id: CHEBI:19962 synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-acetamido-3-aminohexanoate" EXACT [IntEnz:] synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NCCCC(N)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/fC8H15N2O3/h10H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:2164 [Term] id: CHEBI:21203 name: L-2-aminohexanoate synonym: "(2S)-2-aminohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminohexanoate" RELATED [ChEBI:] synonym: "L-2-Aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2380914 "Gmelin Registry Number" xref: Beilstein:4964325 "Beilstein Registry Number" xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:18347 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:33558 [Term] id: CHEBI:16780 name: N-(6-aminohexanoyl)-6-aminohexanoate alt_id: CHEBI:12433 alt_id: CHEBI:7092 alt_id: CHEBI:21473 synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(6-aminohexanoyl)amino]hexanoate" RELATED [IUPAC:] synonym: "N-(6-aminohexanoyl)-6-aminohexanoate" EXACT [IntEnz:] synonym: "N-(6-Aminohexanoyl)-6-aminohexanoate" EXACT [KEGG COMPOUND:] synonym: "C12H23N2O3" RELATED FORMULA [ChEBI:] synonym: "NCCCCCC(=O)NCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 relationship: is_conjugate_base_of CHEBI:49255 [Term] id: CHEBI:21282 name: L-erythro-3,5-diaminohexanoate relationship: has_functional_parent CHEBI:17120 [Term] id: CHEBI:20070 name: 3-hydroxyhexanoate synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O3/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:37035 [Term] id: CHEBI:32383 name: 6-hydroxyhexanoate alt_id: CHEBI:20727 alt_id: CHEBI:12217 synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxyhexanoate" EXACT [IntEnz:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1/fC6H11O3/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:1191-25-9 "CAS Registry Number" xref: Beilstein:3661830 "Beilstein Registry Number" xref: UM-BBD:c0013 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:17869 relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:36059 [Term] id: CHEBI:1010 name: 2-amino-5-oxohexanoate synonym: "2-Amino-5-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "2-amino-5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1/fC6H10NO3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05825 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:19450 [Term] id: CHEBI:37030 name: 3-oxohexanoate synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17120 [Term] id: CHEBI:32362 name: heptanoate synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC:] synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H13O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:327115 "Gmelin Registry Number" xref: Beilstein:3903940 "Beilstein Registry Number" xref: ChemIDplus:7563-37-3 "CAS Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:45571 [Term] id: CHEBI:24512 name: heptadienoates is_a: CHEBI:28868 [Term] id: CHEBI:35982 name: hepta-4,6-dienoate is_a: CHEBI:24512 [Term] id: CHEBI:25646 name: octanoate synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI:] synonym: "caprylate" RELATED [ChemIDplus:] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C8H15O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1/fC8H15O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329219 "Gmelin Registry Number" xref: Beilstein:3588079 "Beilstein Registry Number" xref: ChemIDplus:74-81-7 "CAS Registry Number" xref: ChEBI:c0047 "UM-BBD compID" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:28837 [Term] id: CHEBI:15720 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoate alt_id: CHEBI:2326 alt_id: CHEBI:20807 alt_id: CHEBI:12265 synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" RELATED [KEGG COMPOUND:] synonym: "OPC-8:0" RELATED [KEGG COMPOUND:] synonym: "8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" RELATED [IntEnz:] synonym: "C18H29O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04780 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25646 relationship: is_conjugate_base_of CHEBI:49265 [Term] id: CHEBI:30313 name: lipoate alt_id: CHEBI:25056 alt_id: CHEBI:14519 synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "lipoate" EXACT [IntEnz:] synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/fC8H13O2S2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2110645 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:16494 relationship: has_functional_parent CHEBI:25646 [Term] id: CHEBI:30316 name: dihydrolipoate alt_id: CHEBI:14154 alt_id: CHEBI:23751 synonym: "6,8-dimercaptooctanoate" RELATED [ChEBI:] synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrolipoate" EXACT [IntEnz:] synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/fC8H15O2S2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:603189 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:25646 relationship: is_conjugate_base_of CHEBI:18047 [Term] id: CHEBI:32361 name: nonanoate synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC:] synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonate" RELATED [ChEBI:] synonym: "C9H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1/fC9H17O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329987 "Gmelin Registry Number" xref: Beilstein:3904165 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:29019 [Term] id: CHEBI:17830 name: 7,8-diaminononanoate alt_id: CHEBI:20765 alt_id: CHEBI:12242 synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-diaminononanoate" EXACT [IntEnz:] synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C(N)CCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1/fC9H19N2O2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32361 relationship: is_conjugate_base_of CHEBI:2247 [Term] id: CHEBI:30807 name: myristate synonym: "CH3-[CH2]12-COO(-)" RELATED [IUPAC:] synonym: "Tetradecanoate" RELATED [KEGG COMPOUND:] synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1/fC14H27O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:335122 "Gmelin Registry Number" xref: Beilstein:3589340 "Beilstein Registry Number" xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:28875 is_a: CHEBI:28868 [Term] id: CHEBI:29889 name: palmitate alt_id: CHEBI:24540 alt_id: CHEBI:14730 synonym: "CH3-[CH2]14-COO(-)" RELATED [IUPAC:] synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "palmitate" EXACT [IntEnz:] synonym: "C16H31O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1/fC16H31O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:143-20-4 "CAS Registry Number" xref: Gmelin:344266 "Gmelin Registry Number" xref: Beilstein:3589907 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:15756 [Term] id: CHEBI:37257 name: phytanate alt_id: CHEBI:14834 alt_id: CHEBI:26109 synonym: "phytanate" EXACT [IntEnz:] synonym: "3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1/fC20H39O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3669982 "Beilstein Registry Number" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16285 relationship: has_functional_parent CHEBI:29889 [Term] id: CHEBI:18164 name: (2S)-2-hydroxyphytanic acid alt_id: CHEBI:21206 alt_id: CHEBI:6164 alt_id: CHEBI:13057 synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Hydroxyphytanate" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-hydroxyphytanic acid" EXACT [IntEnz:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29889 [Term] id: CHEBI:25629 name: stearate synonym: "CH3-[CH2]16-COO(-)" RELATED [IUPAC:] synonym: "Stearate" EXACT [KEGG COMPOUND:] synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "stearate" EXACT [ChemIDplus:] synonym: "stearic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C18H35O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:344065 "Gmelin Registry Number" xref: Beilstein:3590530 "Beilstein Registry Number" xref: ChemIDplus:646-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C01530 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:28842 is_a: CHEBI:28868 relationship: is_part_of CHEBI:37867 [Term] id: CHEBI:15683 name: (R)-10-hydroxystearate alt_id: CHEBI:18643 alt_id: CHEBI:10964 synonym: "(10R)-10-hydroxyoctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-10-hydroxystearate" EXACT [IntEnz:] synonym: "C18H35O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:C03195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25629 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:33197 [Term] id: CHEBI:20816 name: 9,10-dihydroxystearate relationship: is_conjugate_base_of CHEBI:28724 is_a: CHEBI:25629 is_a: CHEBI:36059 [Term] id: CHEBI:27689 name: decanoate alt_id: CHEBI:23570 synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC:] synonym: "caprate" RELATED [ChEBI:] synonym: "caprinate" RELATED [ChEBI:] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "nC9H19CO2 anion" RELATED [NIST Chemistry WebBook:] synonym: "C10H19O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:330643 "Gmelin Registry Number" xref: Beilstein:3538146 "Beilstein Registry Number" xref: ChEBI:C01571 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30813 is_a: CHEBI:28868 [Term] id: CHEBI:30823 name: oleate alt_id: CHEBI:14684 alt_id: CHEBI:25663 synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-octadecenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "cis-9-octadecenoate" RELATED [CBN:] synonym: "oleate" EXACT [IntEnz:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-/fC18H33O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:115-06-0 "CAS Registry Number" xref: Beilstein:1913148 "Beilstein Registry Number" xref: Gmelin:344067 "Gmelin Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:16196 [Term] id: CHEBI:36029 name: butenoate synonym: "butenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:35900 name: but-3-enoate synonym: "3-butenoate" RELATED [ChEBI:] synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324288 "Gmelin Registry Number" xref: Beilstein:4126564 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35897 is_a: CHEBI:36029 [Term] id: CHEBI:35904 name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate relationship: has_functional_parent CHEBI:35900 [Term] id: CHEBI:27056 name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is_a: CHEBI:35904 [Term] id: CHEBI:36258 name: but-2-enoate alt_id: CHEBI:36251 alt_id: CHEBI:11530 alt_id: CHEBI:19482 synonym: "2-butenoate" RELATED [IntEnz:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:17217 is_a: CHEBI:36029 [Term] id: CHEBI:35899 name: crotonate synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenoate" RELATED [ChEBI:] synonym: "(E)-crotonate" RELATED [ChEBI:] synonym: "trans-2-butenoate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+/fC4H5O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36258 relationship: is_conjugate_base_of CHEBI:41131 [Term] id: CHEBI:36254 name: isocrotonate synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenoate" RELATED [ChEBI:] synonym: "(Z)-crotonate" RELATED [ChEBI:] synonym: "cis-2-butenoate" RELATED [ChEBI:] synonym: "cis-crotonate" RELATED [ChEBI:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-/fC4H5O2/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:36253 is_a: CHEBI:36258 [Term] id: CHEBI:11946 name: 4-(trimethylammonio)but-2-enoate synonym: "4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(trimethylammonio)but-2-enoate" EXACT [IntEnz:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C[N+](C)(C)C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:3904235 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36258 is_a: CHEBI:22860 relationship: is_conjugate_base_of CHEBI:48867 [Term] id: CHEBI:17237 name: (E)-4-(trimethylammonio)but-2-enoate alt_id: CHEBI:20299 synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-carboxyallyl)trimethylammonium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "Crotonsaeurebetain" RELATED [ChemIDplus:] synonym: "croton betaine" RELATED [ChemIDplus:] synonym: "crotonic acid betaine" RELATED [ChemIDplus:] synonym: "crotonobetaine" RELATED [ChemIDplus:] synonym: "C7H13NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" RELATED InChI [ChEBI:] xref: Beilstein:4377338 "Beilstein Registry Number" xref: ChemIDplus:927-89-9 "CAS Registry Number" is_a: CHEBI:11946 relationship: is_conjugate_base_of CHEBI:1774 [Term] id: CHEBI:36030 name: pentenoates synonym: "pentenoate" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:35935 name: pent-4-enoate synonym: "4-pentenoate" RELATED [ChEBI:] synonym: "allylacetate" RELATED [ChEBI:] synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1/fC5H7O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3536584 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35936 is_a: CHEBI:36030 [Term] id: CHEBI:32819 name: L-2-amino-4-chloropent-4-enoate alt_id: CHEBI:21197 alt_id: CHEBI:13049 synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-amino-4-chloropent-4-enoate" EXACT [IntEnz:] synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35935 is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:15885 [Term] id: CHEBI:25653 name: octatrienoates is_a: CHEBI:28868 [Term] id: CHEBI:36060 name: octa-2,4,7-trienoate is_a: CHEBI:25653 [Term] id: CHEBI:25637 name: octadienoates is_a: CHEBI:28868 [Term] id: CHEBI:36061 name: octa-2,4-dienoate is_a: CHEBI:25637 [Term] id: CHEBI:18262 name: laurate alt_id: CHEBI:14187 alt_id: CHEBI:23863 synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC:] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecanoate" RELATED [IntEnz:] synonym: "C12H23O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1/fC12H23O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:333430 "Gmelin Registry Number" xref: Beilstein:3588839 "Beilstein Registry Number" xref: ChEBI:C02679 "KEGG COMPOUND" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:30805 [Term] id: CHEBI:25437 name: mycolates is_a: CHEBI:28868 [Term] id: CHEBI:25436 name: mycolate is_a: CHEBI:25437 [Term] id: CHEBI:27083 name: trehalose mycolates is_a: CHEBI:25437 [Term] id: CHEBI:18195 name: alpha,alpha'-trehalose 6,6'-bismycolate alt_id: CHEBI:10198 alt_id: CHEBI:12282 alt_id: CHEBI:22362 is_a: CHEBI:27083 [Term] id: CHEBI:18234 name: alpha,alpha'-trehalose 6-mycolate alt_id: CHEBI:22363 alt_id: CHEBI:12283 alt_id: CHEBI:10199 is_a: CHEBI:27083 [Term] id: CHEBI:23858 name: behenate synonym: "CH3-[CH2]20-COO(-)" RELATED [IUPAC:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "behenate" EXACT [CBN:] synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H43O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:351197 "Gmelin Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:28941 [Term] id: CHEBI:11320 name: 13-hydroxydocosanoate synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-hydroxydocosanoate" EXACT [IntEnz:] synonym: "C22H43O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1/fC22H43O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17314 is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:23858 [Term] id: CHEBI:36487 name: 13-(beta-D-glucosyloxy)docosanoate alt_id: CHEBI:19149 alt_id: CHEBI:11319 synonym: "13-beta-D-Glucosyloxydocosanoate" RELATED [KEGG COMPOUND:] synonym: "13-(beta-D-glucopyranosyloxy)docosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "13-beta-D-glucosyloxydocosanoate" RELATED [IntEnz:] synonym: "C28H53O8" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1/fC28H53O8/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C04103 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36486 relationship: has_functional_parent CHEBI:23858 [Term] id: CHEBI:36434 name: octadecatrienoate synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:28868 [Term] id: CHEBI:38390 name: octadeca-9,11,15-trienoate synonym: "9,11,15-octadecatrienoate" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36434 relationship: is_conjugate_base_of CHEBI:38387 [Term] id: CHEBI:36438 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate alt_id: CHEBI:10939 alt_id: CHEBI:18615 synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate" RELATED [IntEnz:] synonym: "C18H27O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14u/t16-/m0/s1/fC18H27O3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C04672 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15653 relationship: has_functional_parent CHEBI:38390 [Term] id: CHEBI:38391 name: octadeca-9,11,14-trienoate synonym: "9,11,14-octadecatrienoate" RELATED [ChEBI:] synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/fC18H29O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36434 relationship: is_conjugate_base_of CHEBI:38388 [Term] id: CHEBI:38392 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoate synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-/fC18H29O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38391 [Term] id: CHEBI:36435 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate alt_id: CHEBI:10942 alt_id: CHEBI:18621 synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-9,11,14-trienoate" RELATED [IntEnz:] synonym: "C18H29O4" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1/fC18H29O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04785 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15656 relationship: has_functional_parent CHEBI:38392 [Term] id: CHEBI:24554 name: hexadienoates is_a: CHEBI:28868 [Term] id: CHEBI:36550 name: hexa-2,4-dienoate synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([H])=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/fC6H7O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3931312 "Beilstein Registry Number" is_a: CHEBI:24554 relationship: is_conjugate_base_of CHEBI:35962 [Term] id: CHEBI:37570 name: pentadienoate synonym: "pentadienoates" RELATED [ChEBI:] is_a: CHEBI:28868 [Term] id: CHEBI:32369 name: undecanoate synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC:] synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1/fC11H21O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331364 "Gmelin Registry Number" xref: Beilstein:3904444 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:32368 [Term] id: CHEBI:48942 name: isovalerate synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:773692 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:28484 [Term] id: CHEBI:48946 name: 2-methylbutyrate synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4127269 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:37070 [Term] id: CHEBI:32393 name: erucate synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9-" RELATED InChI [ChEBI:] xref: Gmelin:385960 "Gmelin Registry Number" xref: Beilstein:6116536 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:28792 [Term] id: CHEBI:32370 name: myristoleate synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H25O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-" RELATED InChI [ChEBI:] xref: Beilstein:6391251 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:27781 [Term] id: CHEBI:32372 name: palmitoleate synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-" RELATED InChI [ChEBI:] xref: Gmelin:1789543 "Gmelin Registry Number" xref: Beilstein:6394065 "Beilstein Registry Number" is_a: CHEBI:28868 relationship: is_conjugate_base_of CHEBI:28716 [Term] id: CHEBI:37080 name: acrylate alt_id: CHEBI:35937 alt_id: CHEBI:13721 synonym: "2-propenoate" RELATED [ChemIDplus:] synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "acrylate" EXACT [IntEnz:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1/fC3H3O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10344-93-1 "CAS Registry Number" xref: Gmelin:323518 "Gmelin Registry Number" xref: Beilstein:3535778 "Beilstein Registry Number" xref: Beilstein:3931336 "Beilstein Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: UM-BBD:c0113 "UM-BBD compID" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:18308 [Term] id: CHEBI:25218 name: methacrylate synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus:] synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "methacrylate" EXACT [UM-BBD:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:18358-13-9 "CAS Registry Number" xref: Gmelin:324367 "Gmelin Registry Number" xref: Beilstein:3587577 "Beilstein Registry Number" xref: UM-BBD:c0520 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:25219 relationship: has_functional_parent CHEBI:37080 [Term] id: CHEBI:18021 name: phosphoenolpyruvate alt_id: CHEBI:14812 alt_id: CHEBI:26054 alt_id: CHEBI:8147 synonym: "2-(phosphonooxy)-2-propenoate" RELATED [CBN:] synonym: "2-(phosphonooxy)acrylate" RELATED [ChemIDplus:] synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" RELATED [CBN:] synonym: "2-hydroxy-2-propenoate phosphate (ester)" RELATED [CBN:] synonym: "O-phosphono-enol-pyruvate" RELATED [CBN:] synonym: "PHOSPHOENOLPYRUVATE" EXACT [MSDchem:] synonym: "phosphoenolpyruvate" EXACT [IntEnz:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "Phosphoenolpyruvate" EXACT [KEGG COMPOUND:] synonym: "C3H4O6P" RELATED FORMULA [ChemIDplus:] synonym: "OP(O)(=O)OC(=C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:73-89-2 "CAS Registry Number" xref: MSDchem:PEP "MSDchem" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37080 relationship: is_conjugate_base_of CHEBI:44897 [Term] id: CHEBI:15364 name: propynoate alt_id: CHEBI:26312 alt_id: CHEBI:14908 synonym: "Acetylenemonocarboxylate" RELATED [KEGG COMPOUND:] synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:] synonym: "propiolate" RELATED [ChEBI:] synonym: "acetylenecarboxylate" RELATED [ChEBI:] synonym: "propynoate" EXACT [IntEnz:] synonym: "C3HO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1/fC3HO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323514 "Gmelin Registry Number" xref: Beilstein:3903650 "Beilstein Registry Number" xref: ChEBI:C00804 "KEGG COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:33199 [Term] id: CHEBI:36056 name: furancarboxylates is_a: CHEBI:35757 [Term] id: CHEBI:16739 name: 2-furoate alt_id: CHEBI:19582 alt_id: CHEBI:11577 synonym: "furan-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-furoate" EXACT [IntEnz:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1366018 "Beilstein Registry Number" xref: Gmelin:326316 "Gmelin Registry Number" xref: ChEBI:C01546 "KEGG COMPOUND" is_a: CHEBI:36056 relationship: is_conjugate_base_of CHEBI:30845 [Term] id: CHEBI:30847 name: 3-furoate synonym: "furan-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:675134 "Gmelin Registry Number" is_a: CHEBI:36056 relationship: is_conjugate_base_of CHEBI:30846 [Term] id: CHEBI:36059 name: hydroxy monocarboxylic acid anions is_a: CHEBI:35757 [Term] id: CHEBI:24675 name: hydroxybenzoates is_a: CHEBI:22718 is_a: CHEBI:36059 [Term] id: CHEBI:25388 name: monohydroxybenzoates is_a: CHEBI:24675 [Term] id: CHEBI:16193 name: 3-hydroxybenzoate alt_id: CHEBI:20063 alt_id: CHEBI:11828 synonym: "3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxybenzoate" RELATED [IntEnz:] synonym: "3-hydroxybenzoate" EXACT [IntEnz:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "OC1=CC=CC(=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:327380 "Gmelin Registry Number" xref: Beilstein:3904772 "Beilstein Registry Number" xref: ChEBI:C00587 "KEGG COMPOUND" xref: ChEBI:c0187 "UM-BBD compID" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30764 [Term] id: CHEBI:27544 name: 3,5-dibromo-4-hydroxybenzoate alt_id: CHEBI:19897 alt_id: CHEBI:11705 synonym: "3,5-dibromo-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dibromo-4-hydroxy-benzoate" RELATED [IntEnz:] synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Br2O3/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:3337-62-0 "CAS Registry Number" xref: UM-BBD:c0509 "UM-BBD compID" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:1395 relationship: has_functional_parent CHEBI:19391 [Term] id: CHEBI:17879 name: 4-hydroxybenzoate alt_id: CHEBI:20397 alt_id: CHEBI:12003 synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoate" EXACT [IntEnz:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326508 "Gmelin Registry Number" xref: Beilstein:3589159 "Beilstein Registry Number" xref: ChemIDplus:456-23-5 "CAS Registry Number" xref: ChEBI:C00156 "KEGG COMPOUND" xref: ChEBI:c0104 "UM-BBD compID" is_a: CHEBI:25388 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30763 [Term] id: CHEBI:16632 name: vanillate alt_id: CHEBI:15301 alt_id: CHEBI:46315 alt_id: CHEBI:27277 synonym: "4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "vanillate" EXACT [IntEnz:] synonym: "4-HYDROXY-3-METHOXYBENZOATE" RELATED [MSDchem:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "COC1=CC(=CC=C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:6504377 "Beilstein Registry Number" xref: MSDchem:VNL "MSDchem" xref: ChEBI:C06672 "KEGG COMPOUND" xref: ChEBI:c0194 "UM-BBD compID" is_a: CHEBI:25236 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:30816 [Term] id: CHEBI:30762 name: salicylate alt_id: CHEBI:26595 alt_id: CHEBI:15061 synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus:] synonym: "o-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "Salicylate" EXACT [KEGG COMPOUND:] synonym: "sal" RELATED [IUPAC:] synonym: "salicylate" EXACT [IntEnz:] synonym: "C7H5O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:3417 "Gmelin Registry Number" xref: Beilstein:3605209 "Beilstein Registry Number" xref: ChemIDplus:63-36-5 "CAS Registry Number" xref: ChEBI:c0043 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:16914 is_a: CHEBI:25388 relationship: is_part_of CHEBI:48884 [Term] id: CHEBI:20415 name: 4-hydroxymethylsalicylate relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:20630 name: 5-sulfonatosalicylate is_a: CHEBI:36086 relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:20551 name: 5-aminosalicylate synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:] synonym: "Nc1ccc(O)c(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8144503 "Beilstein Registry Number" xref: UM-BBD:c0732 "UM-BBD compID" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:6775 [Term] id: CHEBI:20141 name: 3-methylsalicylate relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:20450 name: 4-methylsalicylate relationship: has_functional_parent CHEBI:30762 [Term] id: CHEBI:36658 name: 6-methylsalicylate alt_id: CHEBI:12224 alt_id: CHEBI:19648 synonym: "2,6-cresotate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:] synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl 2-hydroxybenzenecarboxylate" RELATED [KEGG COMPOUND:] synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:] synonym: "6-hydroxy-o-toluate" RELATED [ChEBI:] synonym: "6-methylsalicylate" EXACT [IntEnz:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:17637 [Term] id: CHEBI:13719 name: acetylsalicylate synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylsalicylate" EXACT [IntEnz:] synonym: "C9H7O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1/fC9H7O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3906821 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30762 relationship: is_conjugate_base_of CHEBI:15365 [Term] id: CHEBI:1617 name: 4-hydroxy-3-octaprenylbenzoate synonym: "3-Octaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H69O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+/fC47H69O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:25388 relationship: is_conjugate_base_of CHEBI:50116 [Term] id: CHEBI:36084 name: dihydroxybenzoates synonym: "dihydroxybenzoate" RELATED [ChEBI:] is_a: CHEBI:24675 [Term] id: CHEBI:36647 name: 2,3-dihydroxy-p-cumate alt_id: CHEBI:19318 alt_id: CHEBI:11425 synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-4-isopropylbenzoate" RELATED [ChEBI:] synonym: "4-isopropyl-o-pyrocatechuate" RELATED [ChEBI:] synonym: "2,3-dihydroxy-p-cumate" EXACT [IntEnz:] synonym: "C10H11O4" RELATED FORMULA [UM-BBD:] synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1/fC10H11O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" xref: UM-BBD:c0380 "UM-BBD compID" is_a: CHEBI:36084 relationship: has_functional_parent CHEBI:25822 relationship: is_conjugate_base_of CHEBI:16725 [Term] id: CHEBI:36654 name: 2,3-dihydroxybenzoate alt_id: CHEBI:19319 alt_id: CHEBI:11427 synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrocatechuate" RELATED [ChEBI:] synonym: "3-Hydroxysalicylate" RELATED [ChEBI:] synonym: "Catechol-3-carboxylate" RELATED [ChEBI:] synonym: "2,3-dihydroxybenzoate" EXACT [IntEnz:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(C([O-])=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3666805 "Beilstein Registry Number" xref: ChEBI:C00196 "KEGG COMPOUND" xref: ChEBI:c0056 "UM-BBD compID" is_a: CHEBI:36084 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:18026 [Term] id: CHEBI:16162 name: o-orsellinate alt_id: CHEBI:25724 alt_id: CHEBI:11441 alt_id: CHEBI:14700 synonym: "2,4-dihydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "orsellinate" RELATED [IntEnz:] synonym: "C8H7O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(O)cc(O)c1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01839 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32807 is_a: CHEBI:36084 [Term] id: CHEBI:36085 name: trihydroxybenzoates is_a: CHEBI:24675 [Term] id: CHEBI:16918 name: gallate alt_id: CHEBI:14291 alt_id: CHEBI:11686 alt_id: CHEBI:24178 synonym: "3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "gallate" EXACT [IntEnz:] synonym: "3,4,5-trihydroxybenzoate" RELATED [IntEnz:] synonym: "C7H5O5" RELATED FORMULA [ChEBI:] synonym: "OC1=CC(=CC(O)=C1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:328003 "Gmelin Registry Number" xref: Beilstein:3907457 "Beilstein Registry Number" xref: ChEBI:C01424 "KEGG COMPOUND" xref: ChEBI:c0006 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30778 is_a: CHEBI:36085 [Term] id: CHEBI:19950 name: 3-O-methylgallate synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydroxy-m-anisate" RELATED [ChEBI:] synonym: "C8H7O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(O)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O5/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16918 relationship: is_conjugate_base_of CHEBI:28647 [Term] id: CHEBI:17866 name: digallate alt_id: CHEBI:14142 alt_id: CHEBI:23722 synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "digallate" EXACT [IntEnz:] synonym: "C14H9O9" RELATED FORMULA [ChEBI:] synonym: "OC1=CC(=CC(O)=C1O)C(=O)OC2=CC(=CC(O)=C2O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C01572 "KEGG COMPOUND" is_a: CHEBI:36085 relationship: is_conjugate_base_of CHEBI:30814 [Term] id: CHEBI:15992 name: 1-hydroxy-2-naphthoate alt_id: CHEBI:11261 alt_id: CHEBI:19049 synonym: "1-hydroxy-2-naphthoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-2-naphthoate(1-)" RELATED [ChEBI:] synonym: "1-hydroxy-2-naphthoate" EXACT [IntEnz:] synonym: "C11H7O3" RELATED FORMULA [ChEBI:] synonym: "OC1=C2C=CC=CC2=CC=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:332420 "Gmelin Registry Number" xref: Beilstein:3906464 "Beilstein Registry Number" xref: ChEBI:C03203 "KEGG COMPOUND" xref: ChEBI:c0438 "UM-BBD compID" relationship: has_functional_parent CHEBI:36107 is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:36108 [Term] id: CHEBI:36208 name: shikimate alt_id: CHEBI:26663 alt_id: CHEBI:15083 synonym: "(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "shikimate" EXACT [IntEnz:] synonym: "C7H9O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1/fC7H9O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36126 relationship: is_conjugate_base_of CHEBI:16119 is_a: CHEBI:36059 [Term] id: CHEBI:16630 name: 3-dehydroshikimate alt_id: CHEBI:11782 alt_id: CHEBI:20566 alt_id: CHEBI:19998 alt_id: CHEBI:12123 synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydroshikimate" EXACT [IntEnz:] synonym: "5-dehydroshikimate" RELATED [IntEnz:] synonym: "C7H7O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2938338 "Beilstein Registry Number" xref: ChEBI:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36208 relationship: is_conjugate_base_of CHEBI:30918 [Term] id: CHEBI:36204 name: 12-hydroxylaurate synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1/fC12H23O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4801712 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:39567 [Term] id: CHEBI:37319 name: 2-hydroxypenta-2,4-dienoate synonym: "2-Hydroxy-2,4-pentadienoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:] synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/fC5H5O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: has_functional_parent CHEBI:37322 relationship: is_conjugate_base_of CHEBI:18355 relationship: is_tautomer_of CHEBI:11641 [Term] id: CHEBI:15980 name: (R)-pantoate alt_id: CHEBI:18695 alt_id: CHEBI:11006 alt_id: CHEBI:18696 alt_id: CHEBI:44662 alt_id: CHEBI:350 synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pantoate" EXACT [IntEnz:] synonym: "PANTOATE" RELATED [MSDchem:] synonym: "(R)-Pantoate" EXACT [KEGG COMPOUND:] synonym: "C6H11O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1/fC6H11O4/q-1" RELATED InChI [ChEBI:] xref: MSDchem:PAF "MSDchem" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:18697 [Term] id: CHEBI:11305 name: 10-hydroxydecanoate synonym: "10-hydroxydecanoate" EXACT [IntEnz:] synonym: "C10H19O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1/fC10H19O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4800124 "Beilstein Registry Number" is_a: CHEBI:36059 relationship: is_conjugate_base_of CHEBI:17409 [Term] id: CHEBI:22718 name: benzoates is_a: CHEBI:35757 is_a: CHEBI:33215 [Term] id: CHEBI:23133 name: chlorobenzoates is_a: CHEBI:22718 [Term] id: CHEBI:28995 name: 2,4-dichlorobenzoate alt_id: CHEBI:19348 synonym: "2,4-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329290 "Gmelin Registry Number" xref: Beilstein:4135889 "Beilstein Registry Number" xref: ChEBI:c0188 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30748 is_a: CHEBI:23133 [Term] id: CHEBI:19984 name: 3-chlorobenzoate synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "m-chlorobenzoate" RELATED [ChEBI:] synonym: "mCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC(Cl)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:16887-60-8 "CAS Registry Number" xref: Gmelin:3663 "Gmelin Registry Number" xref: Beilstein:3904773 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:49410 is_a: CHEBI:23133 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:17861 name: 4-chlorobenzoate alt_id: CHEBI:20333 alt_id: CHEBI:11973 synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chlorobenzoate" RELATED [ChEBI:] synonym: "pCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzoate" EXACT [IntEnz:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=C(Cl)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:326210 "Gmelin Registry Number" xref: Beilstein:3904780 "Beilstein Registry Number" xref: ChEBI:C02370 "KEGG COMPOUND" xref: ChEBI:c0103 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30747 is_a: CHEBI:23133 [Term] id: CHEBI:48624 name: 2,6-dichlorobenzoate synonym: "2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3667228 "Beilstein Registry Number" is_a: CHEBI:23133 relationship: is_conjugate_base_of CHEBI:48623 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:28303 name: 2-chlorobenzoate alt_id: CHEBI:19505 alt_id: CHEBI:11540 synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-chlorobenzoate" RELATED [ChEBI:] synonym: "oCl-benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "2-chorobenzoate" RELATED [IntEnz:] synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=C(Cl)C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:131215 "Gmelin Registry Number" xref: Beilstein:1869218 "Beilstein Registry Number" xref: ChEBI:C02357 "KEGG COMPOUND" xref: ChEBI:c0355 "UM-BBD compID" is_a: CHEBI:23133 relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30793 [Term] id: CHEBI:24070 name: fluorobenzoates is_a: CHEBI:22718 relationship: has_functional_parent CHEBI:5115 [Term] id: CHEBI:27839 name: 2-fluorobenzoate alt_id: CHEBI:19576 alt_id: CHEBI:1096 synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4132822 "Beilstein Registry Number" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:19577 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:28665 name: 3-fluorobenzoate alt_id: CHEBI:20020 alt_id: CHEBI:1504 synonym: "3-Fluorobenzoate" EXACT [UM-BBD:] synonym: "3-fluorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-fluorobenzoate" RELATED [ChEBI:] synonym: "3-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3663558 "Beilstein Registry Number" xref: UM-BBD:c1072 "UM-BBD compID" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:20021 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:27893 name: 4-fluorobenzoate alt_id: CHEBI:1828 alt_id: CHEBI:20363 synonym: "p-fluorobenzoate" RELATED [UM-BBD:] synonym: "4-Fluorobenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904779 "Beilstein Registry Number" xref: UM-BBD:c1039 "UM-BBD compID" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:20364 relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:24070 [Term] id: CHEBI:22494 name: aminobenzoates is_a: CHEBI:22718 [Term] id: CHEBI:17836 name: 4-aminobenzoate alt_id: CHEBI:11959 alt_id: CHEBI:20314 synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "p-aminobenzoate" RELATED [ChemIDplus:] synonym: "4-aminobenzoate" EXACT [IntEnz:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:2906-28-7 "CAS Registry Number" xref: Beilstein:3904778 "Beilstein Registry Number" xref: Gmelin:82609 "Gmelin Registry Number" xref: ChEBI:C00568 "KEGG COMPOUND" xref: ChEBI:c0550 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:30753 is_a: CHEBI:22494 [Term] id: CHEBI:25618 name: o-hydroxyaminobenzoate is_a: CHEBI:22494 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:16567 name: anthranilate alt_id: CHEBI:13841 alt_id: CHEBI:22575 synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranilate" EXACT [IntEnz:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:131077 "Gmelin Registry Number" xref: Beilstein:3904977 "Beilstein Registry Number" xref: ChEBI:C00108 "KEGG COMPOUND" xref: ChEBI:c0345 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30754 is_a: CHEBI:22494 [Term] id: CHEBI:36557 name: N-methylanthranilate alt_id: CHEBI:19420 alt_id: CHEBI:21762 alt_id: CHEBI:12606 synonym: "N-methyl-o-aminobenzoic acid" RELATED [ChEBI:] synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:] synonym: "N-methylanthranilate" EXACT [IntEnz:] synonym: "C8H8NO2" RELATED FORMULA [ChEBI:] synonym: "CNc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1/fC8H8NO2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16394 [Term] id: CHEBI:36558 name: 3-hydroxy-4-methylanthranilate alt_id: CHEBI:11816 alt_id: CHEBI:20046 synonym: "Cc1ccc(c(N)c1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO3/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:16116 [Term] id: CHEBI:36559 name: 3-hydroxyanthranilate alt_id: CHEBI:20061 alt_id: CHEBI:11800 alt_id: CHEBI:11826 synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyanthranilate" EXACT [IntEnz:] synonym: "C7H6NO3" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:15793 [Term] id: CHEBI:20109 name: 3-methoxyanthranilate synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1cccc(C([O-])=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1/fC8H8NO3/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C05831 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27440 relationship: has_functional_parent CHEBI:16567 [Term] id: CHEBI:36564 name: N-benzoyl-4-methoxyanthranilate alt_id: CHEBI:12590 alt_id: CHEBI:21677 synonym: "2-(benzoylamino)-4-methoxybenzoate" RELATED [ChEBI:] synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-4-methoxyanthranilate" EXACT [IntEnz:] synonym: "C15H12NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/fC15H12NO4/h16H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:28609 [Term] id: CHEBI:16803 name: N-acetylanthranilate alt_id: CHEBI:12465 alt_id: CHEBI:7194 alt_id: CHEBI:21602 synonym: "2-(acetylamino)benzoate" RELATED [ChEBI:] synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylanthranilate" EXACT [IntEnz:] synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:] synonym: "C9H8NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1/fC9H8NO3/h10H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36555 [Term] id: CHEBI:18410 name: N-formylanthranilate alt_id: CHEBI:12508 alt_id: CHEBI:21716 synonym: "2-(formylamino)benzoate" RELATED [ChEBI:] synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Formylanthranilate" RELATED [KEGG COMPOUND:] synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:] synonym: "N-formylanthranilate" EXACT [IntEnz:] synonym: "C8H6NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1/fC8H6NO3/h9H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:36575 [Term] id: CHEBI:17469 name: N-adenylylanthranilate alt_id: CHEBI:21667 alt_id: CHEBI:7244 alt_id: CHEBI:12588 synonym: "2-[N-(5'-adenylyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Adenylylanthranilate" EXACT [KEGG COMPOUND:] synonym: "N-adenylylanthranilate" EXACT [IntEnz:] synonym: "C17H18N6O8P" RELATED FORMULA [ChEBI:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)NC4=CC=CC=C4C([O-])=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03293 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 [Term] id: CHEBI:16606 name: N-benzoyl-4-hydroxyanthranilate alt_id: CHEBI:12589 alt_id: CHEBI:7249 alt_id: CHEBI:21678 synonym: "2-(benzoylamino)-4-hydroxybenzoate" RELATED [IUPAC:] synonym: "2-benzamido-4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-4-hydroxyanthranilate" EXACT [IntEnz:] synonym: "N-Benzoyl-4-hydroxyanthranilate" EXACT [KEGG COMPOUND:] synonym: "C14H10NO4" RELATED FORMULA [ChEBI:] synonym: "OC1=CC(NC(=O)C2=CC=CC=C2)=C(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 [Term] id: CHEBI:17331 name: N-benzoylanthranilate alt_id: CHEBI:7252 alt_id: CHEBI:12491 alt_id: CHEBI:21682 synonym: "2-(benzoylamino)benzoate" RELATED [IUPAC:] synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:] synonym: "N-benzoylanthranilate" EXACT [IntEnz:] synonym: "C14H10NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:579-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C03141 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 relationship: is_conjugate_base_of CHEBI:50037 [Term] id: CHEBI:16872 name: N-malonylanthranilate alt_id: CHEBI:7302 alt_id: CHEBI:21747 alt_id: CHEBI:12514 synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:] synonym: "N-malonylanthranilate" EXACT [IntEnz:] synonym: "C10H7NO5" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)NC1=C(C=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03147 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16567 [Term] id: CHEBI:18277 name: N-(5-phospho-beta-D-ribosyl)anthranilate alt_id: CHEBI:21488 alt_id: CHEBI:21472 alt_id: CHEBI:12431 alt_id: CHEBI:12432 synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "N-(5-Phospho-D-ribosyl)anthranilate" RELATED [KEGG COMPOUND:] synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" EXACT [KEGG COMPOUND:] synonym: "N-(5-phospho-D-ribosyl)-anthranilate" RELATED [IntEnz:] synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1/fC12H13NO9P/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C04302 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:7091 relationship: has_functional_parent CHEBI:16567 [Term] id: CHEBI:16150 name: benzoate alt_id: CHEBI:13879 alt_id: CHEBI:22717 synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoate anion" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "benzoate" EXACT [IntEnz:] synonym: "C7H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1/fC7H5O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1862486 "Beilstein Registry Number" xref: Gmelin:2945 "Gmelin Registry Number" xref: ChemIDplus:766-76-7 "CAS Registry Number" xref: NIST Chemistry WebBook:766-76-7 "CAS Registry Number" xref: ChEBI:C00180 "KEGG COMPOUND" xref: ChEBI:c0121 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30746 is_a: CHEBI:22718 [Term] id: CHEBI:20476 name: 4-sulfonatobenzoate(2-) synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphonatobenzoate" RELATED [ChEBI:] synonym: "(-)O3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "C7H4O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=C(C=C1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2" RELATED InChI [ChEBI:] xref: Beilstein:2212420 "Beilstein Registry Number" xref: ChEBI:C02236 "KEGG COMPOUND" xref: ChEBI:c0304 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:30789 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:11935 name: 4-(beta-D-glucosyloxy)benzoate synonym: "4-(beta-D-glucosyloxy)benzoate" EXACT [IntEnz:] synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(beta-D-Glucosyloxy)benzoate" EXACT [KEGG COMPOUND:] synonym: "C13H15O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1/fC13H15O8/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16741 is_a: CHEBI:16150 [Term] id: CHEBI:20435 name: p-mercuribenzoate synonym: "(4-carboxylatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "4-mercuribenzoate" RELATED [ChEBI:] synonym: "p-Mercuribenzoate" EXACT [KEGG COMPOUND:] synonym: "C7H4HgO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1/fC7H4O2.Hg/q-1;" RELATED InChI [ChEBI:] xref: ChEBI:C00985 "KEGG COMPOUND" is_a: CHEBI:25193 relationship: is_conjugate_base_of CHEBI:28886 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:16639 name: 4-methoxybenzoate alt_id: CHEBI:12019 alt_id: CHEBI:20437 synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-methoxybenzoate" RELATED [ChEBI:] synonym: "4-methoxybenzoate" EXACT [IntEnz:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327894 "Gmelin Registry Number" xref: Beilstein:3905126 "Beilstein Registry Number" xref: ChEBI:C02519 "KEGG COMPOUND" xref: ChEBI:c0370 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:40813 is_a: CHEBI:25236 [Term] id: CHEBI:25619 name: 2-nitrobenzoate synonym: "2-nitrobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Nitrobenzoate" RELATED [UM-BBD:] synonym: "C7H4NO4" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1877429 "Beilstein Registry Number" xref: ChEBI:c0771 "UM-BBD compID" is_a: CHEBI:25552 relationship: is_conjugate_base_of CHEBI:25620 relationship: has_functional_parent CHEBI:16150 [Term] id: CHEBI:36241 name: 3,4-dihydroxybenzoate alt_id: CHEBI:19878 alt_id: CHEBI:11694 alt_id: CHEBI:14955 synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxybenzoate" EXACT [IntEnz:] synonym: "protocatechuate" RELATED [IntEnz:] synonym: "C7H5O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00230 "KEGG COMPOUND" xref: ChEBI:c0120 "UM-BBD compID" relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:36062 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:36648 name: 3-ethoxybenzoate synonym: "3-Ethoxybenzoate" EXACT [KEGG COMPOUND:] synonym: "3-ethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/fC9H9O3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:23983 relationship: is_conjugate_base_of CHEBI:27990 [Term] id: CHEBI:38228 name: macrophomate synonym: "4-acetyl-3-methoxy-5-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetyl-3-methoxy-5-methylbenzoate ion" RELATED [ChEBI:] synonym: "C11H11O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1/fC11H11O4/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16150 relationship: is_conjugate_base_of CHEBI:38227 [Term] id: CHEBI:31419 name: cloperastine fendizoate relationship: has_functional_parent CHEBI:16150 is_a: CHEBI:48737 [Term] id: CHEBI:23983 name: ethoxybenzoates synonym: "ethoxybenzoate" RELATED [ChemIDplus:] is_a: CHEBI:22718 [Term] id: CHEBI:27021 name: toluates is_a: CHEBI:22718 [Term] id: CHEBI:28872 name: o-toluate alt_id: CHEBI:19781 synonym: "2-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "o-Methylbenzoate" RELATED [UM-BBD:] synonym: "o-Toluate" EXACT [KEGG COMPOUND:] synonym: "2-toluate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1866622 "Beilstein Registry Number" xref: ChEBI:C07215 "KEGG COMPOUND" xref: ChEBI:c0251 "UM-BBD compID" is_a: CHEBI:27021 relationship: is_conjugate_base_of CHEBI:36632 [Term] id: CHEBI:28795 name: m-toluate alt_id: CHEBI:20204 alt_id: CHEBI:20205 synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Methylbenzoate" RELATED [KEGG COMPOUND:] synonym: "m-Methylbenzoate" RELATED [UM-BBD:] synonym: "3-toluate" RELATED [ChEBI:] synonym: "beta-bethylbenzoate" RELATED [ChEBI:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904551 "Beilstein Registry Number" xref: ChEBI:C07211 "KEGG COMPOUND" xref: ChEBI:c0243 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:10589 is_a: CHEBI:27021 [Term] id: CHEBI:28856 name: p-toluate alt_id: CHEBI:20481 synonym: "4-methylbenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Toluate" RELATED [KEGG COMPOUND:] synonym: "p-Toluate" EXACT [KEGG COMPOUND:] synonym: "p-Toluate" EXACT [UM-BBD:] synonym: "C8H7O2" RELATED FORMULA [UM-BBD:] synonym: "Cc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904552 "Beilstein Registry Number" xref: ChEBI:C01454 "KEGG COMPOUND" xref: ChEBI:c0202 "UM-BBD compID" is_a: CHEBI:27021 relationship: is_conjugate_base_of CHEBI:36635 [Term] id: CHEBI:25193 name: mercuribenzoates is_a: CHEBI:22718 is_a: CHEBI:25706 [Term] id: CHEBI:25236 name: methoxybenzoates is_a: CHEBI:22718 [Term] id: CHEBI:25552 name: nitrobenzoates is_a: CHEBI:22718 [Term] id: CHEBI:36086 name: sulfonatobenzoates is_a: CHEBI:22718 is_a: CHEBI:22713 [Term] id: CHEBI:32132 name: dexamethasone sodium m-sulfobenzoate synonym: "Dexamethasone sodium-m-sulfobenzoate" RELATED [ChemIDplus:] synonym: "Dexamethasone-21-sulphobenzoate sodium" RELATED [ChemIDplus:] synonym: "Dexamethazone metasulfobenzoate sodium" RELATED [KEGG DRUG:] synonym: "Dexapos" RELATED [KEGG DRUG:] synonym: "Santeson" RELATED [KEGG DRUG:] synonym: "sodium 3-[(9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yloxy)carbonyl]benzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H32FNaO9S" RELATED FORMULA [ChEBI:] synonym: "C29H32FO9S.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]4(F)[C@@]2([H])CCC5=CC(=O)C=C[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1/fC29H32FO9S.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:3936-02-5 "CAS Registry Number" xref: KEGG DRUG:D01510 "KEGG DRUG" relationship: has_functional_parent CHEBI:41879 is_a: CHEBI:36086 [Term] id: CHEBI:23410 name: cumates synonym: "cumate" RELATED [ChEBI:] is_a: CHEBI:22718 [Term] id: CHEBI:25822 name: p-cumate synonym: "4-(1-methylethyl)benzoate" RELATED [ChEBI:] synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropylbenzoate" RELATED [ChEBI:] synonym: "p-Cumate" EXACT [KEGG COMPOUND:] synonym: "C10H11O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1/fC10H11O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3904935 "Beilstein Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" xref: UM-BBD:c0378 "UM-BBD compID" is_a: CHEBI:23410 relationship: is_conjugate_base_of CHEBI:28122 [Term] id: CHEBI:38036 name: sulfobenzoates is_a: CHEBI:22718 is_a: CHEBI:33555 [Term] id: CHEBI:16309 name: 4-sulfobenzoate(1-) alt_id: CHEBI:12045 synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphobenzoate" RELATED [ChEBI:] synonym: "HO3S-C6H4-COO(-)" RELATED [ChEBI:] synonym: "4-sulfobenzoate" RELATED [IntEnz:] synonym: "C7H5O5S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)C1=CC=C(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:38036 relationship: is_conjugate_base_of CHEBI:30789 [Term] id: CHEBI:48471 name: sulfamoylbenzoates is_a: CHEBI:35358 is_a: CHEBI:22718 [Term] id: CHEBI:47319 name: ethyl 2-\{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:48471 is_a: CHEBI:47857 [Term] id: CHEBI:36091 name: cinnamates is_a: CHEBI:35757 [Term] id: CHEBI:23248 name: cinnamate synonym: "3-phenyl-2-propenoate" RELATED [ChEBI:] synonym: "3-phenyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "3-phenylacrylate" RELATED [ChEBI:] synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/fC9H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328657 "Gmelin Registry Number" xref: Beilstein:3904519 "Beilstein Registry Number" xref: ChemIDplus:4151-45-5 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:27386 is_a: CHEBI:36091 [Term] id: CHEBI:15669 name: trans-cinnamate alt_id: CHEBI:12871 alt_id: CHEBI:27072 alt_id: CHEBI:10955 alt_id: CHEBI:12879 synonym: "(2E)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-cinnamate" EXACT [ChEBI:] synonym: "(E)-cinnamate" RELATED [IntEnz:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+/fC9H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328658 "Gmelin Registry Number" xref: Beilstein:3904521 "Beilstein Registry Number" xref: ChEBI:C00423 "KEGG COMPOUND" is_a: CHEBI:23248 relationship: is_conjugate_base_of CHEBI:35697 [Term] id: CHEBI:35700 name: cis-cinnamate synonym: "(2Z)-3-phenylacrylate" RELATED [ChEBI:] synonym: "(2Z)-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-/fC9H7O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:23248 relationship: is_conjugate_base_of CHEBI:35699 [Term] id: CHEBI:32373 name: 4-coumarate alt_id: CHEBI:12007 alt_id: CHEBI:20347 alt_id: CHEBI:11978 synonym: "3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-coumarate" RELATED [ChEBI:] synonym: "4-coumarate" EXACT [IntEnz:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2565912 "Gmelin Registry Number" is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:36090 is_a: CHEBI:23399 [Term] id: CHEBI:12876 name: trans-4-coumarate synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-hydroxycinnamate" RELATED [IntEnz:] synonym: "trans-p-coumarate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2148756 "Gmelin Registry Number" xref: Beilstein:5513651 "Beilstein Registry Number" is_a: CHEBI:32373 relationship: is_conjugate_base_of CHEBI:32374 [Term] id: CHEBI:47893 name: 4-O-beta-D-glucosyl-4-coumarate synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1/fC15H17O8/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32373 relationship: is_conjugate_base_of CHEBI:17335 [Term] id: CHEBI:47892 name: 4'-O-beta-D-glucosyl-cis-p-coumarate synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" RELATED [ChEBI:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-O-beta-D-glucosyl-cis-p-coumarate" EXACT [IntEnz:] synonym: "C15H17O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(\\C=C/C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1/fC15H17O8/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" is_a: CHEBI:47893 relationship: is_conjugate_base_of CHEBI:16099 [Term] id: CHEBI:30023 name: sinapate alt_id: CHEBI:26680 alt_id: CHEBI:15085 synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethoxy-4-hydroxycinnamate" RELATED [ChEBI:] synonym: "Sinapate" EXACT [KEGG COMPOUND:] synonym: "sinapate" EXACT [IntEnz:] synonym: "C11H11O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\C([O-])=O)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+/fC11H11O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36091 relationship: is_conjugate_base_of CHEBI:15714 [Term] id: CHEBI:23399 name: coumarate is_a: CHEBI:35757 is_a: CHEBI:36091 [Term] id: CHEBI:11594 name: 2-coumarate synonym: "2-hydroxycinnamate" RELATED [IntEnz:] synonym: "3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1146630 "Gmelin Registry Number" xref: Beilstein:7022193 "Beilstein Registry Number" is_a: CHEBI:23399 relationship: is_conjugate_base_of CHEBI:18176 [Term] id: CHEBI:12875 name: trans-2-coumarate synonym: "(2E)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-hydroxycinnamate" RELATED [IntEnz:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1342074 "Gmelin Registry Number" is_a: CHEBI:11594 relationship: is_conjugate_base_of CHEBI:18125 [Term] id: CHEBI:47921 name: cis-2-coumarate synonym: "(2Z)-3-(2-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3944847 "Beilstein Registry Number" is_a: CHEBI:11594 relationship: is_conjugate_base_of CHEBI:28873 [Term] id: CHEBI:47927 name: 3-coumarate synonym: "3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:23399 relationship: is_conjugate_base_of CHEBI:47925 [Term] id: CHEBI:47928 name: trans-3-coumarate synonym: "(2E)-3-(3-hydroxyphenyl)acrylate" RELATED [ChEBI:] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+/fC9H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2245729 "Gmelin Registry Number" is_a: CHEBI:47927 relationship: is_conjugate_base_of CHEBI:32357 [Term] id: CHEBI:27804 name: cyclohexanecarboxylate alt_id: CHEBI:23475 alt_id: CHEBI:36083 alt_id: CHEBI:23476 synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanecarboxylic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H11O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1/fC7H11O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325917 "Gmelin Registry Number" xref: Beilstein:3904573 "Beilstein Registry Number" xref: ChemIDplus:3198-23-0 "CAS Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:36096 [Term] id: CHEBI:23466 name: cyclohexadienecarboxylates is_a: CHEBI:35757 [Term] id: CHEBI:17708 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:18952 alt_id: CHEBI:11182 alt_id: CHEBI:555 synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [IntEnz:] synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H7O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1(O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/fC7H7O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36104 is_a: CHEBI:23466 [Term] id: CHEBI:36465 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate alt_id: CHEBI:12792 alt_id: CHEBI:23273 is_a: CHEBI:17708 relationship: is_conjugate_base_of CHEBI:18340 [Term] id: CHEBI:15953 name: 6-imino-5-oxocyclohexa-1,3-dienecarboxylate alt_id: CHEBI:2203 alt_id: CHEBI:20734 alt_id: CHEBI:12221 synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate" EXACT [KEGG COMPOUND:] synonym: "6-imino-5-oxocyclohexa-1,3-dienecarboxylate" EXACT [IntEnz:] synonym: "C7H4NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=CC(=O)C1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04584 "KEGG COMPOUND" is_a: CHEBI:23466 [Term] id: CHEBI:25482 name: naphthoate synonym: "naphthalenecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35757 [Term] id: CHEBI:36298 name: 1-naphthoate alt_id: CHEBI:19072 alt_id: CHEBI:30901 synonym: "1-naphthoate(1-)" RELATED [ChEBI:] synonym: "naphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:332225 "Gmelin Registry Number" xref: Beilstein:3905477 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:36466 is_a: CHEBI:25482 [Term] id: CHEBI:36107 name: 2-naphthoate alt_id: CHEBI:30902 alt_id: CHEBI:19724 synonym: "2-naphthoate(1-)" RELATED [ChEBI:] synonym: "naphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H7O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329643 "Gmelin Registry Number" xref: Beilstein:3905271 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:36106 is_a: CHEBI:25482 [Term] id: CHEBI:11173 name: 1,4-dihydroxy-2-naphthoate synonym: "1,4-dihydroxy-2-naphthoate" EXACT [IntEnz:] synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1/fC11H7O4/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36107 relationship: is_conjugate_base_of CHEBI:18094 [Term] id: CHEBI:36109 name: piperidinecarboxylates is_a: CHEBI:35757 [Term] id: CHEBI:16187 name: 1-piperideine-2-carboxylate alt_id: CHEBI:11153 alt_id: CHEBI:18885 alt_id: CHEBI:12278 synonym: "3,4,5,6-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-didehydropiperidine-2-carboxylate" RELATED [IntEnz:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1/fC6H8NO2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01258 "KEGG COMPOUND" is_a: CHEBI:36109 relationship: is_conjugate_base_of CHEBI:30912 [Term] id: CHEBI:36110 name: pipecolate alt_id: CHEBI:26141 alt_id: CHEBI:30914 synonym: "piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36109 relationship: is_conjugate_base_of CHEBI:17964 [Term] id: CHEBI:18703 name: D-pipecolate synonym: "(2R)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolate" RELATED [ChEBI:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:533523 "Gmelin Registry Number" is_a: CHEBI:36110 relationship: is_conjugate_acid_of CHEBI:41582 relationship: is_enantiomer_of CHEBI:30633 [Term] id: CHEBI:30633 name: L-pipecolate alt_id: CHEBI:13153 alt_id: CHEBI:18796 synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-pipecolate" RELATED [ChEBI:] synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:] synonym: "L-pipecolate" EXACT [IntEnz:] synonym: "C6H10NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCN1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1/fC6H10NO2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C00408 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18703 is_a: CHEBI:36110 relationship: is_conjugate_acid_of CHEBI:30913 [Term] id: CHEBI:36125 name: cyclitol carboxylic acid anions is_a: CHEBI:35757 [Term] id: CHEBI:26490 name: quinate relationship: is_conjugate_base_of CHEBI:26493 is_a: CHEBI:36125 [Term] id: CHEBI:29751 name: (-)-quinate alt_id: CHEBI:15000 alt_id: CHEBI:26489 synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-quinate" EXACT [IUBMB:] synonym: "1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinate" RELATED [KEGG COMPOUND:] synonym: "quinate" RELATED [IntEnz:] synonym: "C7H11O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17521 is_a: CHEBI:26490 [Term] id: CHEBI:32364 name: 3-dehydroquinate alt_id: CHEBI:12122 alt_id: CHEBI:11781 synonym: "3-Dehydroquinate" EXACT [KEGG COMPOUND:] synonym: "5-Dehydroquinate" RELATED [KEGG COMPOUND:] synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydroquinate" RELATED [IntEnz:] synonym: "3-dehydroquinate" EXACT [IntEnz:] synonym: "C7H9O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:17947 relationship: has_functional_parent CHEBI:29751 [Term] id: CHEBI:36126 name: cyclohexenecarboxylates is_a: CHEBI:35757 [Term] id: CHEBI:36128 name: cyclopropanecarboxylate synonym: "C4H5O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3537480 "Beilstein Registry Number" xref: Gmelin:745858 "Gmelin Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:23500 [Term] id: CHEBI:30526 name: 1-aminocyclopropanecarboxylate alt_id: CHEBI:19026 alt_id: CHEBI:11251 synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-aminocyclopropanecarboxylate" EXACT [IntEnz:] synonym: "1-aminocyclopropane-1-carboxylate" RELATED [IntEnz:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] synonym: "NC1(CC1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1/fC4H6NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5501203 "Beilstein Registry Number" xref: ChEBI:C01234 "KEGG COMPOUND" xref: ChEBI:c0352 "UM-BBD compID" relationship: has_functional_parent CHEBI:36128 relationship: is_conjugate_base_of CHEBI:18053 [Term] id: CHEBI:18052 name: loganate alt_id: CHEBI:25067 alt_id: CHEBI:14524 synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "loganate" EXACT [IntEnz:] synonym: "C16H23O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1/fC16H23O10/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01512 "KEGG COMPOUND" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30632 [Term] id: CHEBI:16146 name: maleamate alt_id: CHEBI:25116 alt_id: CHEBI:14557 synonym: "(2Z)-4-amino-4-oxobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "maleamate" EXACT [IntEnz:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-/fC4H4NO3/h5H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:29045 [Term] id: CHEBI:17573 name: glycyrrhetinate alt_id: CHEBI:14366 alt_id: CHEBI:24415 synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycyrrhetinate" EXACT [KEGG COMPOUND:] synonym: "glycyrrhetinate" EXACT [IntEnz:] synonym: "C30H45O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1/fC30H45O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number" xref: KEGG COMPOUND:471-53-4 "CAS Registry Number" xref: ChEBI:C02283 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:30853 is_a: CHEBI:35757 [Term] id: CHEBI:26457 name: 1-pyrrolinecarboxylates synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23763 is_a: CHEBI:35757 [Term] id: CHEBI:17425 name: 1-pyrroline-2-carboxylate alt_id: CHEBI:12279 alt_id: CHEBI:23602 alt_id: CHEBI:11295 alt_id: CHEBI:19093 synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-pyrroline 2-carboxylate" RELATED [IntEnz:] synonym: "1-pyrroline-2-carboxylate" EXACT [IntEnz:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6191120 "Beilstein Registry Number" is_a: CHEBI:26457 relationship: is_conjugate_base_of CHEBI:36761 [Term] id: CHEBI:15893 name: 1-pyrroline-5-carboxylate alt_id: CHEBI:11297 alt_id: CHEBI:19095 alt_id: CHEBI:11689 alt_id: CHEBI:26458 alt_id: CHEBI:19873 synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-pyrroline-5-carboxylate" EXACT [IntEnz:] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" RELATED [IntEnz:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C04322 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:1372 is_a: CHEBI:26457 [Term] id: CHEBI:17388 name: (S)-1-pyrroline-5-carboxylate alt_id: CHEBI:12409 alt_id: CHEBI:18727 synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-pyrroline-5-carboxylate" EXACT [IntEnz:] synonym: "C5H6NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1/fC5H6NO2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03912 "KEGG COMPOUND" is_a: CHEBI:15893 relationship: is_conjugate_base_of CHEBI:371 [Term] id: CHEBI:35680 name: abietate synonym: "abieta-7,13-dien-18-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H29O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]3([H])[C@@](C)(CCC[C@]23C)C([O-])=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1/fC20H29O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:385720 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:28987 is_a: CHEBI:36762 is_a: CHEBI:35757 [Term] id: CHEBI:36235 name: bile acid anions synonym: "bile acid anion" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:35757 is_a: CHEBI:50160 [Term] id: CHEBI:36234 name: chenodeoxycholate alt_id: CHEBI:23093 alt_id: CHEBI:13960 synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "chenodeoxycholate" EXACT [IntEnz:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/fC24H39O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3703074 "Beilstein Registry Number" is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:16755 [Term] id: CHEBI:29747 name: cholate alt_id: CHEBI:23168 alt_id: CHEBI:13978 alt_id: CHEBI:20216 alt_id: CHEBI:11895 synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholate" EXACT [IntEnz:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate" RELATED [IntEnz:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/fC24H39O5/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3915750 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:16359 is_a: CHEBI:36235 relationship: is_part_of CHEBI:23169 [Term] id: CHEBI:29744 name: lithocholate alt_id: CHEBI:11905 alt_id: CHEBI:20237 alt_id: CHEBI:25066 synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxy-5beta-cholanate" RELATED [IntEnz:] synonym: "C24H39O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/fC24H39O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:16325 [Term] id: CHEBI:23614 name: deoxycholate synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI:] synonym: "Desoxycholat" RELATED [ChEBI:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/fC24H39O4/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1774558 "Gmelin Registry Number" xref: Beilstein:3629953 "Beilstein Registry Number" is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:28834 is_a: CHEBI:9177 [Term] id: CHEBI:11893 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate" EXACT [IntEnz:] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])C(=O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1/fC24H37O5/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:16390 is_a: CHEBI:36235 is_a: CHEBI:47789 [Term] id: CHEBI:11901 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate" EXACT [IntEnz:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC(=O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1/fC24H37O5/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:16312 is_a: CHEBI:36235 [Term] id: CHEBI:11867 name: 3-oxo-5beta-cholanate synonym: "3-oxo-5beta-cholanate" EXACT [IntEnz:] synonym: "3-oxo-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H37O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1/fC24H37O3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:17639 [Term] id: CHEBI:15755 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate alt_id: CHEBI:11900 alt_id: CHEBI:20211 synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholanate" EXACT [IntEnz:] synonym: "C24H39O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1/fC24H39O5/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36235 relationship: is_conjugate_base_of CHEBI:36240 [Term] id: CHEBI:37322 name: penta-2,4-dienoate synonym: "2,4-pentadienoate" RELATED [ChEBI:] synonym: "penta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/fC5H5O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:35964 [Term] id: CHEBI:26452 name: pyrrolecarboxylates is_a: CHEBI:35757 is_a: CHEBI:26455 [Term] id: CHEBI:27660 name: pyrrole-2-carboxylate alt_id: CHEBI:26451 alt_id: CHEBI:45388 synonym: "1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1006285 "Gmelin Registry Number" xref: Beilstein:3663073 "Beilstein Registry Number" is_a: CHEBI:26452 relationship: is_conjugate_base_of CHEBI:36751 [Term] id: CHEBI:38316 name: pyrimidinecarboxylate anions is_a: CHEBI:35757 is_a: CHEBI:39447 [Term] id: CHEBI:30839 name: orotate alt_id: CHEBI:25719 alt_id: CHEBI:14698 synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "orotate" EXACT [IntEnz:] synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:3651747 "Beilstein Registry Number" xref: Gmelin:464718 "Gmelin Registry Number" xref: Beilstein:73-97-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 relationship: is_conjugate_base_of CHEBI:16742 is_a: CHEBI:38316 [Term] id: CHEBI:30867 name: dihydroorotate synonym: "2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroorotate" RELATED [ChEBI:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30839 relationship: is_conjugate_base_of CHEBI:30865 [Term] id: CHEBI:30864 name: (S)-dihydroorotate alt_id: CHEBI:18777 alt_id: CHEBI:11063 synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydroorotate" RELATED [ChEBI:] synonym: "4,5-dihydro-L-orotate" RELATED [ChEBI:] synonym: "(S)-dihydroorotate" EXACT [IntEnz:] synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1484350 "Gmelin Registry Number" is_a: CHEBI:30867 relationship: is_conjugate_base_of CHEBI:17025 [Term] id: CHEBI:15237 name: thiomorpholine-3-carboxylate synonym: "thiomorpholine 3-carboxylate" RELATED [IntEnz:] synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36393 relationship: is_conjugate_base_of CHEBI:17195 is_a: CHEBI:35757 [Term] id: CHEBI:13862 name: asparagusate synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagusate" EXACT [IntEnz:] synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4800403 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:38226 relationship: is_conjugate_base_of CHEBI:18091 is_a: CHEBI:35757 is_a: CHEBI:39192 [Term] id: CHEBI:28983 name: 2-(4-chlorophenyl)-3,3-dichloropropenoic acid alt_id: CHEBI:967 alt_id: CHEBI:19411 is_a: CHEBI:36683 is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:18555 name: (3,5-dichlorophenyl)ureidoacetate synonym: "(3,5-dichlorophenylurea)acetate" RELATED [UM-BBD:] synonym: "N-[(3,5-dichlorophenyl)carbamoyl]glycinate" RELATED [ChEBI:] synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" RELATED [ChEBI:] synonym: "[(3,5-dichlorophenyl)carbamoyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1/fC8H5Cl2N2O3/h11-12H/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:62584-33-2 "CAS Registry Number" is_a: CHEBI:47857 is_a: CHEBI:36683 is_a: CHEBI:35757 [Term] id: CHEBI:38466 name: imidazolyl carboxylic acid anions is_a: CHEBI:24780 is_a: CHEBI:35757 [Term] id: CHEBI:28416 name: 5-hydroxyimidazole-4-acetate alt_id: CHEBI:236 alt_id: CHEBI:12131 alt_id: CHEBI:18587 synonym: "(5-hydroxy-1H-imidazol-4-yl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-Hydroxyimidazole)-4-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxy-4-imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-4-imidazoleacetate" RELATED [IntEnz:] synonym: "(5-hydroxyimidazole)-4-acetate" RELATED [ChEBI:] synonym: "C5H5N2O3" RELATED FORMULA [ChEBI:] synonym: "OC1=C(CC([O-])=O)N=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05134 "KEGG COMPOUND" is_a: CHEBI:38466 [Term] id: CHEBI:27247 name: urocanate synonym: "3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1c[nH]cn1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5N2O2/h7H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00785 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:27248 is_a: CHEBI:38466 [Term] id: CHEBI:17771 name: trans-urocanate alt_id: CHEBI:15298 synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "urocanate" RELATED [IntEnz:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+/fC6H5N2O2/h7H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5735282 "Beilstein Registry Number" is_a: CHEBI:27247 relationship: is_conjugate_base_of CHEBI:30817 [Term] id: CHEBI:30819 name: cis-urocanate synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-/fC6H5N2O2/h7H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5735281 "Beilstein Registry Number" is_a: CHEBI:27247 relationship: is_conjugate_base_of CHEBI:30818 [Term] id: CHEBI:38468 name: indol-3-yl carboxylic acid anions is_a: CHEBI:35757 is_a: CHEBI:24828 [Term] id: CHEBI:17640 name: 3-(indol-3-yl)pyruvate alt_id: CHEBI:11113 alt_id: CHEBI:14454 alt_id: CHEBI:11738 alt_id: CHEBI:24816 synonym: "3-(1H-indol-3-yl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(indol-3-yl)pyruvate" RELATED [IntEnz:] synonym: "indolepyruvate" RELATED [IntEnz:] synonym: "3-(indol-3-yl)pyruvate" EXACT [IntEnz:] synonym: "indole-3-pyruvate" RELATED [ChEBI:] synonym: "C11H8NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(=O)CC1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:29750 [Term] id: CHEBI:30854 name: indole-3-acetate alt_id: CHEBI:14447 alt_id: CHEBI:14452 alt_id: CHEBI:24801 synonym: "1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanoate" RELATED [ChEBI:] synonym: "(indol-3-yl)acetate" RELATED [IntEnz:] synonym: "C10H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1/fC10H8NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329972 "Gmelin Registry Number" xref: Beilstein:3906817 "Beilstein Registry Number" is_a: CHEBI:38468 relationship: is_conjugate_base_of CHEBI:16411 [Term] id: CHEBI:38609 name: indolecarboxylates is_a: CHEBI:24828 is_a: CHEBI:35757 [Term] id: CHEBI:16875 name: 5,6-dihydroxyindole-2-carboxylate alt_id: CHEBI:12081 synonym: "5,6-dihydroxy-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydroxyindole-2-carboxylate" EXACT [IntEnz:] synonym: "C9H6NO4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1/fC9H6NO4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38609 is_a: CHEBI:23781 relationship: is_conjugate_base_of CHEBI:2003 relationship: is_conjugate_acid_of CHEBI:20515 [Term] id: CHEBI:20515 name: 5,6-dioxidoindole-2-carboxylate synonym: "5,6-dioxido-1H-indole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H4NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cc2cc([O-])c([O-])cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-3/fC9H4NO4/h11-12h/q-3" RELATED InChI [ChEBI:] xref: Gmelin:2470948 "Gmelin Registry Number" is_a: CHEBI:23781 is_a: CHEBI:38609 relationship: is_conjugate_base_of CHEBI:16875 [Term] id: CHEBI:38668 name: purinecarboxylates is_a: CHEBI:35757 [Term] id: CHEBI:16806 name: xanthine-8-carboxylate alt_id: CHEBI:27318 alt_id: CHEBI:15319 synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "xanthine-8-carboxylate" EXACT [IntEnz:] synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1nc2NC(=O)NC(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1/fC6H3N4O4/h7,9-10H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C03314 "KEGG COMPOUND" is_a: CHEBI:38668 relationship: has_functional_parent CHEBI:15318 relationship: is_conjugate_base_of CHEBI:30881 [Term] id: CHEBI:38674 name: chromenemonocarboxylates is_a: CHEBI:23232 is_a: CHEBI:35757 [Term] id: CHEBI:20699 name: 6-amino-2-hydroxychromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 is_a: CHEBI:38676 [Term] id: CHEBI:28992 name: 2-hydroxychromene-2-carboxylate alt_id: CHEBI:1150 alt_id: CHEBI:19632 is_a: CHEBI:38674 is_a: CHEBI:39436 [Term] id: CHEBI:19624 name: 2-hydroxy-7-methylchromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 [Term] id: CHEBI:19623 name: 2-hydroxy-7-hydroxymethylchromene-2-carboxylate is_a: CHEBI:38674 is_a: CHEBI:39436 [Term] id: CHEBI:38773 name: quinolinemonocarboxylates is_a: CHEBI:35757 is_a: CHEBI:26513 [Term] id: CHEBI:24991 name: kynurenate is_a: CHEBI:38773 [Term] id: CHEBI:17508 name: 7,8-dihydroxykynurenate alt_id: CHEBI:12247 alt_id: CHEBI:20771 alt_id: CHEBI:2253 synonym: "4,7,8-trihydroxyquinoline-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydroxykynurenate" EXACT [IntEnz:] synonym: "7,8-Dihydroxykynurenate" EXACT [KEGG COMPOUND:] synonym: "C10H6NO5" RELATED FORMULA [ChEBI:] synonym: "OC1=C(O)C2=C(C=C1)C(O)=CC(=N2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01111 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24991 [Term] id: CHEBI:17109 name: 7,8-dihydro-7,8-dihydroxykynurenate alt_id: CHEBI:20766 alt_id: CHEBI:12243 alt_id: CHEBI:2249 synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylate" RELATED [ChEBI:] synonym: "7,8-dihydro-7,8-dihydroxykynurenate" EXACT [IntEnz:] synonym: "7,8-Dihydro-7,8-dihydroxykynurenate" EXACT [KEGG COMPOUND:] synonym: "C10H8NO5" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC2=C(N=C(C=C2O)C([O-])=O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01249 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24991 [Term] id: CHEBI:19775 name: quinaldate relationship: is_conjugate_base_of CHEBI:18386 is_a: CHEBI:38773 [Term] id: CHEBI:38796 name: pteroates is_a: CHEBI:35757 is_a: CHEBI:26375 [Term] id: CHEBI:26376 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoate synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1/fC14H11N6O3/h21H,15H2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8512174 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:27623 is_a: CHEBI:38793 relationship: is_tautomer_of CHEBI:37078 is_a: CHEBI:38796 [Term] id: CHEBI:38793 name: pteroate alt_id: CHEBI:37074 synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38796 relationship: is_conjugate_base_of CHEBI:38794 [Term] id: CHEBI:37078 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoate synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O3" RELATED FORMULA [ChEBI:] synonym: "NC1=Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1/fC14H11N6O3/h20H,15H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38793 relationship: is_tautomer_of CHEBI:26376 relationship: is_conjugate_base_of CHEBI:37055 [Term] id: CHEBI:17839 name: 7,8-dihydropteroate alt_id: CHEBI:23762 alt_id: CHEBI:14160 synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dihydropteroate" EXACT [IntEnz:] synonym: "dihydropteroate" RELATED [IntEnz:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(N=C(CNc3ccc(cc3)C([O-])=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/fC14H13N6O3/h17,20H,15H2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C00921 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:4581 relationship: has_functional_parent CHEBI:38793 [Term] id: CHEBI:23151 name: chlorophenoxyacetate ions is_a: CHEBI:35757 relationship: has_functional_parent CHEBI:38846 [Term] id: CHEBI:28739 name: (4-chlorophenoxy)acetate alt_id: CHEBI:20341 synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorophenoxyacetate" RELATED [UM-BBD:] synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3953518 "Beilstein Registry Number" xref: Gmelin:397081 "Gmelin Registry Number" xref: UM-BBD:c0294 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1808 is_a: CHEBI:23151 [Term] id: CHEBI:19331 name: (2,4,5-trichlorophenoxy)acetate synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI:] synonym: "C8H4Cl3O3" RELATED FORMULA [UM-BBD:] synonym: "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1/fC8H4Cl3O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:434053 "Gmelin Registry Number" xref: UM-BBD:c0361 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:27903 is_a: CHEBI:23151 [Term] id: CHEBI:19351 name: (2,4-dichlorophenoxy)acetate synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-D" RELATED [UM-BBD:] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI:] synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1/fC8H5Cl2O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:330841 "Gmelin Registry Number" xref: Beilstein:3614847 "Beilstein Registry Number" xref: UM-BBD:c0288 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:28854 is_a: CHEBI:23151 [Term] id: CHEBI:38846 name: phenoxyacetate synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328350 "Gmelin Registry Number" xref: Beilstein:3905583 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:8075 [Term] id: CHEBI:15036 name: retinoate synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "retinoate" EXACT [IntEnz:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=CC(C)=CC=CC(C)=CC([O-])=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/fC20H27O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:26536 is_a: CHEBI:26537 [Term] id: CHEBI:35291 name: all-trans-retinoate alt_id: CHEBI:26535 synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Retinoate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoate" EXACT [KEGG COMPOUND:] synonym: "C20H27O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C([O-])=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+/fC20H27O2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" is_a: CHEBI:15036 relationship: is_conjugate_base_of CHEBI:15367 [Term] id: CHEBI:47811 name: penamcarboxylates is_a: CHEBI:35992 is_a: CHEBI:35757 [Term] id: CHEBI:42519 name: (5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is_a: CHEBI:26912 is_a: CHEBI:47811 [Term] id: CHEBI:47869 name: thioglycolate(2-) synonym: "mercaptoacetic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2/fC2H2O2S/h5h/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:16561-17-4 "CAS Registry Number" xref: Gmelin:324389 "Gmelin Registry Number" xref: Beilstein:3903781 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:30066 [Term] id: CHEBI:48311 name: diclofenac(1-) synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1/fC14H10Cl2NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3560933 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:47381 relationship: is_part_of CHEBI:48296 relationship: is_part_of CHEBI:4508 relationship: is_part_of CHEBI:4509 [Term] id: CHEBI:45405 name: (3S)-3-(\{(2S)-2-[5-tert-butyl-3-\{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino\}-2-oxopyrazin-1(2H)-yl]butanoyl\}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate is_a: CHEBI:46815 is_a: CHEBI:38314 is_a: CHEBI:35757 [Term] id: CHEBI:49165 name: montelukast(1-) synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35ClNO3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC([O-])=O)c3cccc(\\C=C\\c4ccc5ccc(Cl)cc5n4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1/fC35H35ClNO3S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:7612011 "Beilstein Registry Number" is_a: CHEBI:35757 relationship: is_conjugate_base_of CHEBI:6992 is_a: CHEBI:22327 is_a: CHEBI:26513 relationship: is_part_of CHEBI:6993 [Term] id: CHEBI:35753 name: tricarboxylic acid anions synonym: "tricarboxylic acid anion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:27092 name: tricarboxylates synonym: "tricarboxylate" RELATED [ChEBI:] is_a: CHEBI:35753 is_a: CHEBI:38717 [Term] id: CHEBI:22210 name: aconitate(3-) synonym: "prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI:] xref: Gmelin:364851 "Gmelin Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:22211 [Term] id: CHEBI:16383 name: cis-aconitate(3-) alt_id: CHEBI:12798 alt_id: CHEBI:23306 synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-aconitate" RELATED [IntEnz:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-" RELATED InChI [ChEBI:] xref: Gmelin:329168 "Gmelin Registry Number" xref: ChEBI:C00417 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:32805 is_a: CHEBI:22210 [Term] id: CHEBI:15708 name: trans-aconitate(3-) alt_id: CHEBI:12878 alt_id: CHEBI:12869 alt_id: CHEBI:46108 alt_id: CHEBI:27069 synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-aconitate" RELATED [IntEnz:] synonym: "ACONITATE ION" RELATED [MSDchem:] synonym: "C6H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+" RELATED InChI [ChEBI:] xref: Gmelin:329167 "Gmelin Registry Number" xref: Beilstein:3907462 "Beilstein Registry Number" xref: MSDchem:TRA "MSDchem" xref: ChEBI:C02341 "KEGG COMPOUND" is_a: CHEBI:22210 relationship: is_conjugate_base_of CHEBI:32806 [Term] id: CHEBI:16947 name: citrate(3-) alt_id: CHEBI:13999 alt_id: CHEBI:42563 alt_id: CHEBI:23321 synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus:] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cit" RELATED [IUPAC:] synonym: "cit(3-)" RELATED [ChEBI:] synonym: "citrate" RELATED [IntEnz:] synonym: "CITRATE ANION" RELATED [MSDchem:] synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI:] synonym: "2-hydroxytricarballylate" RELATED [ChEBI:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/fC6H5O7/q-3" RELATED InChI [ChEBI:] xref: ChemIDplus:126-44-3 "CAS Registry Number" xref: Beilstein:1884707 "Beilstein Registry Number" xref: Gmelin:4239 "Gmelin Registry Number" xref: MSDchem:FLC "MSDchem" xref: ChEBI:C00158 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:35808 is_a: CHEBI:27092 [Term] id: CHEBI:15598 name: 2-methylcitrate(3-) alt_id: CHEBI:11618 alt_id: CHEBI:11592 alt_id: CHEBI:19630 alt_id: CHEBI:19695 synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Methylcitrate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylcitrate" RELATED [IntEnz:] synonym: "2-hydroxybutane-1,2,3-tricarboxylate" RELATED [IntEnz:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C02225 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16947 relationship: is_conjugate_base_of CHEBI:30835 [Term] id: CHEBI:10860 name: (2R,3S)-2-methylcitrate(3-) synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" RELATED [IntEnz:] synonym: "(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1/fC7H7O7/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02225 "KEGG COMPOUND" is_a: CHEBI:15598 relationship: is_conjugate_base_of CHEBI:30836 [Term] id: CHEBI:30904 name: homoisocitrate(3-) alt_id: CHEBI:24617 alt_id: CHEBI:19972 synonym: "1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2-hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2-hydroxyadipate" RELATED [IntEnz:] synonym: "Homoisocitrate" RELATED [KEGG COMPOUND:] synonym: "homoisocitrate" RELATED [ChEBI:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/fC7H7O7/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C05662 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:36455 is_a: CHEBI:27092 [Term] id: CHEBI:15404 name: (-)-homoisocitrate(3-) alt_id: CHEBI:18469 alt_id: CHEBI:10767 synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(-)-1-hydroxy-1,2,4-butanetricarboxylate" RELATED [IntEnz:] synonym: "C7H7O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1/fC7H7O7/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05662 "KEGG COMPOUND" is_a: CHEBI:30904 relationship: is_conjugate_base_of CHEBI:30903 [Term] id: CHEBI:15593 name: 3-oxalomalate(3-) alt_id: CHEBI:20146 alt_id: CHEBI:11865 synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxalomalate" RELATED [IntEnz:] synonym: "C6H3O8" RELATED FORMULA [ChEBI:] synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3" RELATED InChI [ChEBI:] xref: ChEBI:C01990 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30926 [Term] id: CHEBI:23303 name: cis-5-carboxylatomethyl-2-oxohex-3-ene-1,6-dioate is_a: CHEBI:27092 [Term] id: CHEBI:16087 name: isocitrate(3-) alt_id: CHEBI:24884 alt_id: CHEBI:14465 synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxytricarballylate" RELATED [ChEBI:] synonym: "isocitrate" RELATED [IntEnz:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/fC6H5O7/q-3" RELATED InChI [ChEBI:] xref: Gmelin:329802 "Gmelin Registry Number" xref: Beilstein:3971277 "Beilstein Registry Number" xref: ChEBI:C00311 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:30887 relationship: is_conjugate_base_of CHEBI:36453 [Term] id: CHEBI:15562 name: D-threo-isocitrate(3-) alt_id: CHEBI:18510 alt_id: CHEBI:10827 synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-isocitrate" RELATED [ChEBI:] synonym: "threo-Ds-isocitrate" RELATED [ChEBI:] synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" RELATED [IntEnz:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C00451 "KEGG COMPOUND" is_a: CHEBI:16087 relationship: is_conjugate_base_of CHEBI:151 relationship: is_enantiomer_of CHEBI:30896 [Term] id: CHEBI:15563 name: D-erythro-isocitrate(3-) alt_id: CHEBI:18514 alt_id: CHEBI:10830 synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" RELATED [IntEnz:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C04617 "KEGG COMPOUND" is_a: CHEBI:16087 relationship: is_conjugate_base_of CHEBI:160 relationship: is_enantiomer_of CHEBI:30897 [Term] id: CHEBI:30897 name: L-erythro-isocitrate(3-) synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:16087 relationship: is_enantiomer_of CHEBI:15563 relationship: is_conjugate_base_of CHEBI:43291 [Term] id: CHEBI:30896 name: L-threo-isocitrate(3-) synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m1/s1/fC6H5O7/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:16087 relationship: is_enantiomer_of CHEBI:15562 relationship: is_conjugate_base_of CHEBI:30889 [Term] id: CHEBI:29807 name: glycyrrhizinate(3-) alt_id: CHEBI:24419 alt_id: CHEBI:14367 synonym: "Glycyrrhizinate" RELATED [KEGG COMPOUND:] synonym: "glycyrrhizin" RELATED [ChEBI:] synonym: "glycyrrhizinate" RELATED [IntEnz:] synonym: "C32H46N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)C([O-])=O)C(C)(C)[C@]5([H])CC[C@@]34C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:15939 [Term] id: CHEBI:36457 name: homocitrate(3-) alt_id: CHEBI:24608 alt_id: CHEBI:11593 synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Homocitrate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-3-carboxyadipate" RELATED [ChEBI:] synonym: "2-hydroxybutane-1,2,4-tricarboxylate" RELATED [IntEnz:] synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/fC7H7O7/q-3" RELATED InChI [ChEBI:] xref: ChEBI:C01251 "KEGG COMPOUND" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:36458 [Term] id: CHEBI:37388 name: HP-DO3A(3-) synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/fC17H29N4O7/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:37387 [Term] id: CHEBI:12113 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) synonym: "5-carboxymethyl-2-hydroxymuconate" RELATED [IntEnz:] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/fC8H5O7/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:47959 [Term] id: CHEBI:15376 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) alt_id: CHEBI:27028 alt_id: CHEBI:20554 alt_id: CHEBI:10741 synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,cis-5-carboxylatomethyl-2-hydroxymuconate" RELATED [UM-BBD:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+/fC8H5O7/q-3" RELATED InChI [ChEBI:] xref: UM-BBD:c0306 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:2040 is_a: CHEBI:12113 [Term] id: CHEBI:47961 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) synonym: "(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5O7" RELATED FORMULA [ChEBI:] synonym: "O/C(=C\\C=C(/CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-/fC8H5O7/q-3" RELATED InChI [ChEBI:] xref: Beilstein:5874593 "Beilstein Registry Number" is_a: CHEBI:12113 relationship: is_conjugate_base_of CHEBI:47960 [Term] id: CHEBI:33059 name: benzene-1,3,5-tricarboxylate(3-) synonym: "benzene-1,3,5-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H3O6" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC(=CC(=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3" RELATED InChI [ChEBI:] xref: Gmelin:330147 "Gmelin Registry Number" xref: Beilstein:4146066 "Beilstein Registry Number" is_a: CHEBI:27092 relationship: is_conjugate_base_of CHEBI:33060 [Term] id: CHEBI:36299 name: tricarboxylic acid monoanions is_a: CHEBI:35753 [Term] id: CHEBI:35804 name: citrate(1-) synonym: "H2cit" RELATED [IUPAC:] synonym: "H2cit(-)" RELATED [ChEBI:] synonym: "dihydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:30769 relationship: is_conjugate_acid_of CHEBI:35808 is_a: CHEBI:36299 [Term] id: CHEBI:35802 name: 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate synonym: "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC6H7O7/h7,9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:330277 "Gmelin Registry Number" xref: Beilstein:4748248 "Beilstein Registry Number" is_a: CHEBI:35804 relationship: is_tautomer_of CHEBI:35806 relationship: is_conjugate_acid_of CHEBI:35809 [Term] id: CHEBI:35806 name: 3,4-dicarboxy-3-hydroxybutanoate synonym: "3,4-dicarboxy-3-hydroxybutanoate" EXACT [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1/fC6H7O7/h7,11H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:330279 "Gmelin Registry Number" is_a: CHEBI:35804 relationship: is_tautomer_of CHEBI:35802 relationship: is_conjugate_acid_of CHEBI:35810 relationship: is_conjugate_acid_of CHEBI:35809 [Term] id: CHEBI:36454 name: isocitrate(1-) synonym: "dihydrogen isocitrate" RELATED [ChEBI:] synonym: "C6H7O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1/fC6H5O7.2H/q-3;2*+1" RELATED InChI [ChEBI:] is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36453 relationship: is_conjugate_base_of CHEBI:30887 [Term] id: CHEBI:36456 name: homoisocitrate(1-) synonym: "dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen homoisocitrate" RELATED [ChEBI:] synonym: "C7H9O7" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1/fC7H7O7.2H/q-3;2*+1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:29094 is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36455 [Term] id: CHEBI:36459 name: homocitrate(1-) synonym: "C7H9O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:17852 is_a: CHEBI:36299 relationship: is_conjugate_acid_of CHEBI:36458 [Term] id: CHEBI:33061 name: benzene-1,3,5-tricarboxylate(1-) synonym: "3,5-dicarboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H5O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1/fC9H5O6/h10,12H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1655379 "Gmelin Registry Number" is_a: CHEBI:36299 relationship: is_conjugate_base_of CHEBI:46032 relationship: is_conjugate_acid_of CHEBI:33060 [Term] id: CHEBI:36300 name: tricarboxylic acid dianions is_a: CHEBI:35753 [Term] id: CHEBI:35808 name: citrate(2-) synonym: "Hcit" RELATED [IUPAC:] synonym: "Hcit(2-)" RELATED [ChEBI:] synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:35804 relationship: is_conjugate_acid_of CHEBI:16947 is_a: CHEBI:36300 [Term] id: CHEBI:35809 name: 2-(carboxymethyl)-2-hydroxysuccinate synonym: "2-(carboxymethyl)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h7H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1342048 "Gmelin Registry Number" xref: Beilstein:3673370 "Beilstein Registry Number" is_a: CHEBI:35808 relationship: is_tautomer_of CHEBI:35810 relationship: is_conjugate_base_of CHEBI:35802 relationship: is_conjugate_base_of CHEBI:35806 [Term] id: CHEBI:35810 name: 3-carboxy-3-hydroxypentanedioate synonym: "3-carboxy-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/fC6H6O7/h11H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:330278 "Gmelin Registry Number" is_a: CHEBI:35808 relationship: is_tautomer_of CHEBI:35809 relationship: is_conjugate_base_of CHEBI:35806 [Term] id: CHEBI:36453 name: isocitrate(2-) synonym: "hydrogen isocitrate" RELATED [ChEBI:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2/fC6H5O7.H/q-3;+1" RELATED InChI [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_acid_of CHEBI:16087 relationship: is_conjugate_base_of CHEBI:36454 [Term] id: CHEBI:36455 name: homoisocitrate(2-) synonym: "hydrogen 1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen homoisocitrate" RELATED [ChEBI:] synonym: "C7H8O7" RELATED FORMULA [ChEBI:] synonym: "[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-2/fC7H7O7.H/q-3;+1" RELATED InChI [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_acid_of CHEBI:30904 relationship: is_conjugate_base_of CHEBI:36456 [Term] id: CHEBI:36458 name: homocitrate(2-) synonym: "C7H8O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:36459 relationship: is_conjugate_acid_of CHEBI:36457 [Term] id: CHEBI:33060 name: benzene-1,3,5-tricarboxylate(2-) synonym: "5-carboxybenzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxyisophthalate" RELATED [IUPAC:] synonym: "C9H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC(=CC(=C1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:1610219 "Gmelin Registry Number" is_a: CHEBI:36300 relationship: is_conjugate_base_of CHEBI:33061 relationship: is_conjugate_acid_of CHEBI:33059 [Term] id: CHEBI:35754 name: tetracarboxylic acid anions is_a: CHEBI:29067 [Term] id: CHEBI:30378 name: ethylenediaminetetraacetate synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" RELATED [ChemIDplus:] synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" RELATED [IUPAC:] synonym: "EDTA, ion(4-)" RELATED [ChemIDplus:] synonym: "edta" RELATED [IUPAC:] synonym: "ethylenediaminetetraacetate" EXACT [IUPAC:] synonym: "C10H12N2O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4" RELATED InChI [ChEBI:] xref: Gmelin:144943 "Gmelin Registry Number" xref: ChemIDplus:150-43-6 "CAS Registry Number" xref: Beilstein:3914756 "Beilstein Registry Number" is_a: CHEBI:35754 [Term] id: CHEBI:33027 name: atta(4-) synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" RELATED [IUPAC:] synonym: "C39H29N5O8" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c2cc(cc(n2)-c3cccc(CN(CC([O-])=O)CC([O-])=O)n3)-c4c5ccccc5cc6ccccc46" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O8/q-4" RELATED InChI [ChEBI:] xref: Gmelin:2398359 "Gmelin Registry Number" relationship: is_part_of CHEBI:33025 relationship: is_conjugate_base_of CHEBI:33024 is_a: CHEBI:35754 [Term] id: CHEBI:37593 name: ep-atta(4-) synonym: "2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H29N5O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c2cc(cc(n2)-c3cccc(CN(CC([O-])=O)CC([O-])=O)n3)C45OOC(c6ccccc46)c7ccccc57" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O10/q-4" RELATED InChI [ChEBI:] xref: Gmelin:2398379 "Gmelin Registry Number" relationship: is_part_of CHEBI:33026 relationship: has_functional_parent CHEBI:33027 is_a: CHEBI:35754 [Term] id: CHEBI:35755 name: pentacarboxylic acid anions synonym: "pentacarboxylic acid anion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:35752 name: pentetate(3-) synonym: "(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2dtpa" RELATED [IUPAC:] synonym: "H2dtpa(3-)" RELATED [ChEBI:] synonym: "dihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H20N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3/fC14H20N3O10/h20,24H/q-3" RELATED InChI [ChEBI:] xref: Gmelin:385714 "Gmelin Registry Number" xref: Beilstein:6546711 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:35760 relationship: is_conjugate_base_of CHEBI:35762 is_a: CHEBI:35755 [Term] id: CHEBI:35745 name: pentetate(5-) synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" RELATED [ChemIDplus:] synonym: "diethylenetriaminepentaacetate" RELATED [IUPAC:] synonym: "dtpa" RELATED [IUPAC:] synonym: "dtpa(5-)" RELATED [ChEBI:] synonym: "C14H18N3O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5/fC14H18N3O10/q-5" RELATED InChI [ChEBI:] xref: ChemIDplus:14047-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14047-41-7 "CAS Registry Number" xref: Gmelin:271646 "Gmelin Registry Number" xref: Beilstein:3759285 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:35760 is_a: CHEBI:35755 [Term] id: CHEBI:35760 name: pentetate(4-) synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hdtpa" RELATED [IUPAC:] synonym: "Hdtpa(4-)" RELATED [ChEBI:] synonym: "hydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H19N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4/fC14H19N3O10/h18H/q-4" RELATED InChI [ChEBI:] xref: Gmelin:625543 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35745 relationship: is_conjugate_base_of CHEBI:35752 is_a: CHEBI:35755 [Term] id: CHEBI:35762 name: pentetate(2-) synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)imino]})diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3dtpa" RELATED [IUPAC:] synonym: "H3dtpa(2-)" RELATED [ChEBI:] synonym: "trihydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H21N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/fC14H21N3O10/h18,20,24H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:625544 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35752 relationship: is_conjugate_base_of CHEBI:35764 is_a: CHEBI:35755 [Term] id: CHEBI:35764 name: pentetate(1-) synonym: "(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4dtpa" RELATED [IUPAC:] synonym: "H4dtpa(-)" RELATED [ChEBI:] synonym: "tetrahydrogen diethylenetriaminepentaacetate" RELATED [ChEBI:] synonym: "C14H22N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1/fC14H22N3O10/h20,22,24,26H/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_acid_of CHEBI:35762 relationship: is_conjugate_base_of CHEBI:35739 is_a: CHEBI:35755 [Term] id: CHEBI:35903 name: oxo carboxylic acid anions is_a: CHEBI:29067 [Term] id: CHEBI:37022 name: amino-acid anions synonym: "amino acid anions" RELATED [ChEBI:] synonym: "amino-acid anion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:33558 name: alpha-amino-acid anions synonym: "alpha-amino acid anions" RELATED [ChEBI:] synonym: "alpha-amino-acid anion" RELATED [ChEBI:] is_a: CHEBI:37022 [Term] id: CHEBI:32439 name: alaninate synonym: "2-aminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "alaninate" EXACT [JCBN:] synonym: "alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:101040 "Gmelin Registry Number" xref: Beilstein:3903719 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16449 [Term] id: CHEBI:32431 name: L-alaninate synonym: "(2S)-2-aminopropanoate" RELATED [IUPAC:] synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324350 "Gmelin Registry Number" xref: Beilstein:4126899 "Beilstein Registry Number" is_a: CHEBI:32439 relationship: is_enantiomer_of CHEBI:32435 relationship: is_conjugate_base_of CHEBI:16977 [Term] id: CHEBI:32435 name: D-alaninate synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC:] synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alanine anion" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4781244 "Beilstein Registry Number" xref: Gmelin:745914 "Gmelin Registry Number" is_a: CHEBI:32439 relationship: is_enantiomer_of CHEBI:32431 relationship: is_conjugate_base_of CHEBI:15570 [Term] id: CHEBI:49983 name: 3-aminoalaninate synonym: "2,3-diaminopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:] synonym: "NCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/fC3H7N2O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: has_functional_parent CHEBI:32439 relationship: is_conjugate_base_of CHEBI:18383 [Term] id: CHEBI:32456 name: cysteinate(1-) synonym: "2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "cys(-)" RELATED [IUPAC:] synonym: "cysteinate(1-)" EXACT [JCBN:] synonym: "cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:363235 "Gmelin Registry Number" xref: Beilstein:4128885 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32457 relationship: is_conjugate_base_of CHEBI:35237 [Term] id: CHEBI:32442 name: L-cysteinate(1-) synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "L-cysteinate(1-)" EXACT [JCBN:] synonym: "L-cysteine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325857 "Gmelin Registry Number" xref: Beilstein:4128886 "Beilstein Registry Number" is_a: CHEBI:32456 relationship: is_enantiomer_of CHEBI:32449 relationship: is_conjugate_acid_of CHEBI:32443 relationship: is_conjugate_base_of CHEBI:17561 relationship: is_conjugate_base_of CHEBI:35235 [Term] id: CHEBI:32449 name: D-cysteinate(1-) synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC:] synonym: "D-cysteinate(1-)" EXACT [JCBN:] synonym: "D-cysteine monoanion" RELATED [JCBN:] synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1006156 "Gmelin Registry Number" is_a: CHEBI:32456 relationship: is_enantiomer_of CHEBI:32442 relationship: is_conjugate_acid_of CHEBI:32450 relationship: is_conjugate_base_of CHEBI:16375 relationship: is_conjugate_base_of CHEBI:35236 [Term] id: CHEBI:32457 name: cysteinate(2-) synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinate(2-)" EXACT [JCBN:] synonym: "cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:49990 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32456 [Term] id: CHEBI:32443 name: L-cysteinate(2-) synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteinate(2-)" EXACT [JCBN:] synonym: "L-cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:325856 "Gmelin Registry Number" xref: Beilstein:5921923 "Beilstein Registry Number" is_a: CHEBI:32457 relationship: is_enantiomer_of CHEBI:32450 relationship: is_conjugate_base_of CHEBI:32442 [Term] id: CHEBI:32450 name: D-cysteinate(2-) synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC:] synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteinate(2-)" EXACT [JCBN:] synonym: "D-cysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[S-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2S/h7h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1342792 "Gmelin Registry Number" is_a: CHEBI:32457 relationship: is_enantiomer_of CHEBI:32443 relationship: is_conjugate_base_of CHEBI:32449 [Term] id: CHEBI:32461 name: cysteinate residue synonym: "cysteinate residue" EXACT [JCBN:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32457 relationship: is_conjugate_base_of CHEBI:32460 is_a: CHEBI:35416 [Term] id: CHEBI:29963 name: D-cysteinate residue synonym: "D-Cys(-)" RELATED [ChEBI:] synonym: "D-cysteinate residue" EXACT [JCBN:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32461 relationship: is_enantiomer_of CHEBI:29964 relationship: is_conjugate_base_of CHEBI:29951 [Term] id: CHEBI:29964 name: L-cysteinate residue synonym: "L-cysteinate residue" EXACT [JCBN:] synonym: "Cys(-)" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32461 relationship: is_enantiomer_of CHEBI:29963 relationship: is_conjugate_base_of CHEBI:29950 is_a: CHEBI:33726 [Term] id: CHEBI:35391 name: aspartate(1-) alt_id: CHEBI:22659 alt_id: CHEBI:29992 synonym: "2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "2-ammoniosuccinate" RELATED [ChEBI:] synonym: "aspartate(1-)" EXACT [JCBN:] synonym: "aspartic acid monoanion" RELATED [JCBN:] synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:22660 relationship: is_conjugate_acid_of CHEBI:29995 [Term] id: CHEBI:32471 name: aspartate residue synonym: "aspartate residue" EXACT [JCBN:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:32470 relationship: is_substituent_group_from CHEBI:35391 is_a: CHEBI:35416 [Term] id: CHEBI:29962 name: D-aspartate residue synonym: "D-Asp(-)" RELATED [ChEBI:] synonym: "D-aspartate residue" EXACT [JCBN:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32471 relationship: is_enantiomer_of CHEBI:29961 relationship: is_substituent_group_from CHEBI:29990 relationship: is_conjugate_base_of CHEBI:48094 [Term] id: CHEBI:29961 name: L-aspartate residue synonym: "L-aspartate residue" EXACT [JCBN:] synonym: "Asp(-)" RELATED [ChEBI:] synonym: "C4H4NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 relationship: is_conjugate_base_of CHEBI:29958 relationship: is_substituent_group_from CHEBI:29991 is_a: CHEBI:32471 relationship: is_enantiomer_of CHEBI:29962 [Term] id: CHEBI:29990 name: D-aspartate(1-) alt_id: CHEBI:20919 alt_id: CHEBI:12918 synonym: "(2R)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "(2R)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "D-aspartate(1-)" EXACT [JCBN:] synonym: "D-aspartic acid monoanion" RELATED [JCBN:] synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartate" RELATED [IntEnz:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8316944 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:29991 is_a: CHEBI:35391 relationship: is_conjugate_acid_of CHEBI:29994 relationship: is_conjugate_base_of CHEBI:17364 [Term] id: CHEBI:29991 name: L-aspartate(1-) alt_id: CHEBI:21244 alt_id: CHEBI:13085 synonym: "(2S)-2-ammoniobutanedioate" RELATED [IUPAC:] synonym: "(2S)-2-ammoniosuccinate" RELATED [ChEBI:] synonym: "L-aspartate(1-)" EXACT [JCBN:] synonym: "L-aspartic acid monoanion" RELATED [JCBN:] synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate" RELATED [ChEBI:] synonym: "L-aspartate" RELATED [IntEnz:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327374 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:29990 is_a: CHEBI:35391 relationship: is_conjugate_acid_of CHEBI:29993 relationship: is_conjugate_base_of CHEBI:17053 [Term] id: CHEBI:13086 name: L-aspartate 4-semialdehyde synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate 4-semialdehyde" EXACT [IntEnz:] synonym: "Aspartate beta-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29991 relationship: is_conjugate_base_of CHEBI:18051 [Term] id: CHEBI:29995 name: aspartate(2-) synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminosuccinate" RELATED [ChEBI:] synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartate(2-)" EXACT [JCBN:] synonym: "aspartic acid dianion" RELATED [JCBN:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:35391 [Term] id: CHEBI:29993 name: L-aspartate(2-) synonym: "(2S)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-aminosuccinate" RELATED [ChEBI:] synonym: "L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartate(2-)" EXACT [JCBN:] synonym: "L-aspartic acid dianion" RELATED [JCBN:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H5NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327367 "Gmelin Registry Number" xref: Beilstein:4133557 "Beilstein Registry Number" is_a: CHEBI:29995 relationship: is_enantiomer_of CHEBI:29994 relationship: is_conjugate_base_of CHEBI:29991 [Term] id: CHEBI:30407 name: 4-phospho-L-aspartate alt_id: CHEBI:12042 alt_id: CHEBI:20471 synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phospho-L-aspartate" EXACT [IntEnz:] synonym: "4-phospho-L-aspartate" EXACT [ChEBI:] synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:15836 [Term] id: CHEBI:48424 name: 3-hydroxy-L-aspartate(2-) synonym: "(2S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29993 [Term] id: CHEBI:17838 name: (3S)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12852 synonym: "(2S,3S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-3-hydroxy-L-aspartate" RELATED [IntEnz:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:10696 is_a: CHEBI:48424 [Term] id: CHEBI:33196 name: (3R)-3-hydroxy-L-aspartate(2-) alt_id: CHEBI:12819 alt_id: CHEBI:12818 alt_id: CHEBI:21283 synonym: "(2S,3R)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-3-hydroxy-L-aspartate" RELATED [IntEnz:] synonym: "erythro-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "erythro-3-hydroxy-Ls-aspartate" RELATED [IUBMB:] synonym: "C4H5NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1/fC4H5NO5/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:48424 relationship: is_conjugate_base_of CHEBI:17576 [Term] id: CHEBI:16953 name: N-acetyl-L-aspartate(2-) alt_id: CHEBI:12574 alt_id: CHEBI:21546 alt_id: CHEBI:7149 synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)succinate" RELATED [ChEBI:] synonym: "N-acetyl-L-aspartate" RELATED [IntEnz:] synonym: "N-Acetyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H7NO5/h7H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:2250815 "Gmelin Registry Number" xref: KEGG COMPOUND:C01042 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:21547 [Term] id: CHEBI:32813 name: N-amidino-L-aspartate alt_id: CHEBI:21669 alt_id: CHEBI:12488 synonym: "(2S)-2-carbamimidamidobutanedioate" RELATED [IUPAC:] synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-amidino-L-aspartate" EXACT [IntEnz:] synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:] synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1/fC5H7N3O4/h6,8H,7H2/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:17072 [Term] id: CHEBI:18387 name: N-formimidoyl-L-aspartate(2-) alt_id: CHEBI:12501 alt_id: CHEBI:21702 synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formimidoyl-L-aspartate" RELATED [IntEnz:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1/fC5H6N2O4/h6-7H/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:48427 [Term] id: CHEBI:16923 name: N-formyl-L-aspartate(2-) alt_id: CHEBI:12503 alt_id: CHEBI:21708 synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-aspartate" RELATED [IntEnz:] synonym: "C5H5NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1/fC5H5NO5/h6H/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29993 relationship: is_conjugate_base_of CHEBI:48429 [Term] id: CHEBI:29994 name: D-aspartate(2-) synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-aminosuccinate" RELATED [ChEBI:] synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartate(2-)" EXACT [JCBN:] synonym: "D-aspartic acid dianion" RELATED [JCBN:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H5NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327368 "Gmelin Registry Number" is_a: CHEBI:29995 relationship: is_enantiomer_of CHEBI:29993 relationship: is_conjugate_base_of CHEBI:29990 [Term] id: CHEBI:14321 name: glutamate(1-) synonym: "2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "glutamate" RELATED [IntEnz:] synonym: "glutamate(1-)" EXACT [JCBN:] synonym: "glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327908 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:29987 relationship: is_conjugate_base_of CHEBI:18237 [Term] id: CHEBI:29986 name: D-glutamate(1-) alt_id: CHEBI:21022 alt_id: CHEBI:12979 synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "D-glutamate(1-)" EXACT [JCBN:] synonym: "D-glutamic acid monoanion" RELATED [JCBN:] synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate" RELATED [IntEnz:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8319427 "Beilstein Registry Number" is_a: CHEBI:14321 relationship: is_enantiomer_of CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:29989 relationship: is_conjugate_base_of CHEBI:15966 [Term] id: CHEBI:49084 name: N-acyl-D-glutamates(1-) synonym: "N-acyl-D-glutamate(1-)" RELATED [ChEBI:] synonym: "C6H7NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:29986 relationship: is_conjugate_acid_of CHEBI:17503 relationship: is_conjugate_base_of CHEBI:49085 [Term] id: CHEBI:29985 name: L-glutamate(1-) alt_id: CHEBI:21301 alt_id: CHEBI:13107 synonym: "L-glutamic acid monoanion" RELATED [JCBN:] synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate" RELATED [ChEBI:] synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC:] synonym: "L-glutamate" RELATED [IntEnz:] synonym: "L-glutamate(1-)" EXACT [JCBN:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:11070-68-1 "CAS Registry Number" xref: Gmelin:936654 "Gmelin Registry Number" is_a: CHEBI:14321 relationship: is_enantiomer_of CHEBI:29986 relationship: is_conjugate_acid_of CHEBI:29988 relationship: is_conjugate_base_of CHEBI:16015 is_a: CHEBI:24319 [Term] id: CHEBI:29083 name: N-methyl-L-glutamate(1-) alt_id: CHEBI:21754 alt_id: CHEBI:12517 alt_id: CHEBI:12605 synonym: "(2S)-2-(methylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-glutamate(1-)" EXACT [JCBN:] synonym: "N-methyl-L-glutamate" RELATED [ChEBI:] synonym: "N-methyl-L-glutamate" RELATED [IntEnz:] synonym: "C6H10NO4" RELATED FORMULA [ChEBI:] synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1/fC6H10NO4/h7H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_base_of CHEBI:16440 [Term] id: CHEBI:32810 name: 3-hydroxy-L-glutamate(1-) synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1/fC5H8NO5/h6H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:17652 relationship: is_conjugate_base_of CHEBI:32809 [Term] id: CHEBI:21549 name: N-acetyl-L-glutamate(1-) synonym: "(2S)-2-(acetylammonio)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1/fC7H10NO5/h8H2/q-1" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:17533 relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:44337 [Term] id: CHEBI:32812 name: 4-hydroxy-L-glutamate(1-) synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO5" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1/fC5H8NO5/h6H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29985 relationship: is_conjugate_acid_of CHEBI:16338 relationship: is_conjugate_base_of CHEBI:32811 [Term] id: CHEBI:32484 name: glutamate residue synonym: "glutamate residue" EXACT [JCBN:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:14321 relationship: is_conjugate_base_of CHEBI:32483 is_a: CHEBI:35416 [Term] id: CHEBI:29973 name: L-glutamate residue synonym: "L-glutamate residue" EXACT [JCBN:] synonym: "Glu(-)" RELATED [ChEBI:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 is_a: CHEBI:32484 relationship: is_enantiomer_of CHEBI:29974 relationship: is_conjugate_base_of CHEBI:29972 [Term] id: CHEBI:29974 name: D-glutamate residue synonym: "D-Glu(-)" RELATED [ChEBI:] synonym: "D-glutamate residue" EXACT [JCBN:] synonym: "C5H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32484 relationship: is_enantiomer_of CHEBI:29973 relationship: is_conjugate_base_of CHEBI:48096 [Term] id: CHEBI:29987 name: glutamate(2-) synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamate(2-)" EXACT [JCBN:] synonym: "glutamic acid dianion" RELATED [JCBN:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/fC5H7NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327903 "Gmelin Registry Number" xref: Beilstein:4134100 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:14321 [Term] id: CHEBI:29989 name: D-glutamate(2-) synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamate(2-)" EXACT [JCBN:] synonym: "D-glutamic acid dianion" RELATED [JCBN:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327904 "Gmelin Registry Number" xref: Beilstein:8143000 "Beilstein Registry Number" is_a: CHEBI:29987 relationship: is_enantiomer_of CHEBI:29988 relationship: is_conjugate_base_of CHEBI:29986 [Term] id: CHEBI:17503 name: N-acyl-D-glutamates(2-) alt_id: CHEBI:12478 alt_id: CHEBI:7228 synonym: "N-acyl-D-glutamate(2-)" RELATED [ChEBI:] synonym: "N-acyl-D-glutamate" RELATED [IntEnz:] synonym: "N-Acyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H6NO5R" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29989 relationship: is_conjugate_base_of CHEBI:49084 [Term] id: CHEBI:29988 name: L-glutamate(2-) synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamate(2-)" EXACT [JCBN:] synonym: "L-glutamic acid dianion" RELATED [JCBN:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] xref: Gmelin:327905 "Gmelin Registry Number" is_a: CHEBI:29987 relationship: is_enantiomer_of CHEBI:29989 relationship: is_conjugate_base_of CHEBI:29985 [Term] id: CHEBI:17299 name: 4-methylene-L-glutamate(2-) alt_id: CHEBI:20444 alt_id: CHEBI:12026 synonym: "(2S)-2-amino-4-methylenepentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylene-L-glutamate" RELATED [IntEnz:] synonym: "C6H7NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1/fC6H7NO4/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:48031 [Term] id: CHEBI:17652 name: 3-hydroxy-L-glutamate(2-) alt_id: CHEBI:20053 alt_id: CHEBI:11822 synonym: "(2S)-2-amino-3-hydroxypentanedioate" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-glutamate" RELATED [IntEnz:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2?,4-/m0/s1/fC5H7NO5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03066 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32810 [Term] id: CHEBI:18327 name: N-formimidoyl-L-glutamate(2-) alt_id: CHEBI:21705 alt_id: CHEBI:12502 synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formimidoyl-L-glutamate" RELATED [IntEnz:] synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H8N2O4/h7-8H/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:7274 relationship: has_functional_parent CHEBI:29988 [Term] id: CHEBI:21704 name: N-formimino-L-glutamate is_a: CHEBI:18327 [Term] id: CHEBI:44337 name: N-acetyl-L-glutamate(2-) alt_id: CHEBI:12575 synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)pentanedioate" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C7H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1/fC7H9NO5/h8H/q-2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:21549 [Term] id: CHEBI:17684 name: N-formyl-L-glutamate(2-) alt_id: CHEBI:21710 alt_id: CHEBI:12504 synonym: "(2S)-2-(formylamino)pentanedioate" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-glutamate" RELATED [IntEnz:] synonym: "C6H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1/fC6H7NO5/h7H/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:48309 [Term] id: CHEBI:16338 name: 4-hydroxy-L-glutamate(2-) alt_id: CHEBI:20389 alt_id: CHEBI:11998 synonym: "(2S)-2-amino-4-hydroxypentanedioate" RELATED [IUPAC:] synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-L-glutamate" RELATED [IntEnz:] synonym: "C5H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1/fC5H7NO5/q-2" RELATED InChI [ChEBI:] xref: ChEBI:C03079 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29988 relationship: is_conjugate_base_of CHEBI:32812 [Term] id: CHEBI:32508 name: glycinate synonym: "H2N-CH2-COO(-)" RELATED [IUPAC:] synonym: "aminoacetate" RELATED [IUPAC:] synonym: "gly(-)" RELATED [IUPAC:] synonym: "glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycine anion" RELATED [JCBN:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/fC2H4NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1852023 "Beilstein Registry Number" xref: Gmelin:81890 "Gmelin Registry Number" xref: UM-BBD:c0559 "UM-BBD compID" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15428 [Term] id: CHEBI:32504 name: phenylalaninate synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine anion" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:329083 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28044 [Term] id: CHEBI:32494 name: D-phenylalaninate synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-phenylalanine anion" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC1=CC=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5740552 "Beilstein Registry Number" xref: Gmelin:746993 "Gmelin Registry Number" is_a: CHEBI:32504 relationship: is_enantiomer_of CHEBI:32486 relationship: is_conjugate_base_of CHEBI:16998 [Term] id: CHEBI:32486 name: L-phenylalaninate synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC:] synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-phenylalanine anion" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=CC=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:329084 "Gmelin Registry Number" xref: Beilstein:4136718 "Beilstein Registry Number" is_a: CHEBI:32504 relationship: is_enantiomer_of CHEBI:32494 relationship: is_conjugate_base_of CHEBI:17295 [Term] id: CHEBI:32529 name: histidinate(1-) synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "histidinate(1-)" EXACT [JCBN:] synonym: "histidine anion" RELATED [JCBN:] synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CNC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:364417 "Gmelin Registry Number" xref: Beilstein:3959092 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:32530 relationship: is_conjugate_base_of CHEBI:27570 [Term] id: CHEBI:32523 name: D-histidinate(1-) synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "D-histidinate(1-)" EXACT [JCBN:] synonym: "D-histidine monoanion" RELATED [JCBN:] synonym: "hydrogen D-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC1=CNC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7251557 "Beilstein Registry Number" xref: Gmelin:774476 "Gmelin Registry Number" is_a: CHEBI:32529 relationship: is_enantiomer_of CHEBI:32510 relationship: is_conjugate_acid_of CHEBI:32524 relationship: is_conjugate_base_of CHEBI:27947 [Term] id: CHEBI:32510 name: L-histidinate(1-) synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC:] synonym: "L-histidinate(1-)" EXACT [JCBN:] synonym: "L-histidine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-histidine monoanion" RELATED [JCBN:] synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=CNC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:328379 "Gmelin Registry Number" xref: Beilstein:5434027 "Beilstein Registry Number" is_a: CHEBI:32529 relationship: is_enantiomer_of CHEBI:32523 relationship: is_conjugate_acid_of CHEBI:32511 relationship: is_conjugate_base_of CHEBI:15971 [Term] id: CHEBI:32530 name: histidinate(2-) synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinate(2-)" EXACT [JCBN:] synonym: "histidine dianion" RELATED [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=C[N-]C=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32529 [Term] id: CHEBI:32524 name: D-histidinate(2-) synonym: "(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "D-histidinate(2-)" EXACT [JCBN:] synonym: "D-histidine dianion" RELATED [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC1=C[N-]C=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:32530 relationship: is_enantiomer_of CHEBI:32511 relationship: is_conjugate_base_of CHEBI:32523 [Term] id: CHEBI:32511 name: L-histidinate(2-) synonym: "(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC:] synonym: "L-histidinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinate(2-)" EXACT [JCBN:] synonym: "L-histidine dianion" RELATED [JCBN:] synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=C[N-]C=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:364419 "Gmelin Registry Number" xref: Beilstein:5436298 "Beilstein Registry Number" is_a: CHEBI:32530 relationship: is_enantiomer_of CHEBI:32524 relationship: is_conjugate_base_of CHEBI:32510 [Term] id: CHEBI:32563 name: lysinate synonym: "2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "lys(-)" RELATED [IUPAC:] synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "lysine anion" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:815095 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:25094 [Term] id: CHEBI:32556 name: D-lysinate synonym: "(2R)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysine anion" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1484324 "Gmelin Registry Number" is_a: CHEBI:32563 relationship: is_enantiomer_of CHEBI:32550 relationship: is_conjugate_base_of CHEBI:16855 [Term] id: CHEBI:32550 name: L-lysinate synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC:] synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysine anion" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1/fC6H13N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327969 "Gmelin Registry Number" xref: Beilstein:4383108 "Beilstein Registry Number" is_a: CHEBI:32563 relationship: is_enantiomer_of CHEBI:32556 relationship: is_conjugate_base_of CHEBI:18019 [Term] id: CHEBI:32727 name: tryptophanate synonym: "2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "trp(-)" RELATED [IUPAC:] synonym: "tryptophan anion" RELATED [JCBN:] synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331342 "Gmelin Registry Number" xref: Beilstein:4144997 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27897 [Term] id: CHEBI:32716 name: D-tryptophanate synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "D-tryptophan anion" RELATED [JCBN:] synonym: "D-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m1/s1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331344 "Gmelin Registry Number" xref: Beilstein:6847890 "Beilstein Registry Number" is_a: CHEBI:32727 relationship: is_enantiomer_of CHEBI:32702 relationship: is_conjugate_base_of CHEBI:16296 [Term] id: CHEBI:32702 name: L-tryptophanate synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoate" RELATED [IUPAC:] synonym: "L-tryptophan anion" RELATED [JCBN:] synonym: "L-tryptophanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1/fC11H11N2O2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331343 "Gmelin Registry Number" xref: Beilstein:4144998 "Beilstein Registry Number" is_a: CHEBI:32727 relationship: is_enantiomer_of CHEBI:32716 relationship: is_conjugate_base_of CHEBI:16828 [Term] id: CHEBI:32784 name: tyrosinate(1-) synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosinate(1-)" EXACT [JCBN:] synonym: "tyrosine anion" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329372 "Gmelin Registry Number" xref: Beilstein:3548387 "Beilstein Registry Number" xref: Beilstein:4139515 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_acid_of CHEBI:32785 relationship: is_conjugate_base_of CHEBI:18186 [Term] id: CHEBI:32773 name: D-tyrosinate(1-) synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "D-tyrosinate(1-)" EXACT [JCBN:] synonym: "D-tyrosine monoanion" RELATED [JCBN:] synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1484464 "Gmelin Registry Number" is_a: CHEBI:32784 relationship: is_enantiomer_of CHEBI:32760 relationship: is_conjugate_base_of CHEBI:28479 relationship: is_conjugate_acid_of CHEBI:32774 [Term] id: CHEBI:32760 name: L-tyrosinate(1-) synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosinate(1-)" EXACT [JCBN:] synonym: "L-tyrosine anion" RELATED [NIST Chemistry WebBook:] synonym: "L-tyrosine monoanion" RELATED [JCBN:] synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1/fC9H10NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329373 "Gmelin Registry Number" xref: Beilstein:4784244 "Beilstein Registry Number" is_a: CHEBI:32784 relationship: is_enantiomer_of CHEBI:32773 relationship: is_conjugate_base_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:32761 [Term] id: CHEBI:32785 name: tyrosinate(2-) synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosinate(2-)" EXACT [JCBN:] synonym: "tyrosine dianion" RELATED [JCBN:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32784 [Term] id: CHEBI:32774 name: D-tyrosinate(2-) synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosinate(2-)" EXACT [JCBN:] synonym: "D-tyrosine dianion" RELATED [JCBN:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:32785 relationship: is_conjugate_base_of CHEBI:32773 relationship: is_enantiomer_of CHEBI:32761 [Term] id: CHEBI:32761 name: L-tyrosinate(2-) synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC:] synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosinate(2-)" EXACT [JCBN:] synonym: "L-tyrosine dianion" RELATED [JCBN:] synonym: "C9H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1/fC9H9NO3/h11h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:364975 "Gmelin Registry Number" xref: Beilstein:5339596 "Beilstein Registry Number" is_a: CHEBI:32785 relationship: is_enantiomer_of CHEBI:32774 relationship: is_conjugate_base_of CHEBI:32760 [Term] id: CHEBI:32859 name: valinate synonym: "2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "val(-)" RELATED [IUPAC:] synonym: "valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "valine anion" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:49876 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:27266 [Term] id: CHEBI:32851 name: L-valinate synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valine anion" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325409 "Gmelin Registry Number" xref: Beilstein:3933569 "Beilstein Registry Number" is_a: CHEBI:32859 relationship: is_conjugate_base_of CHEBI:16414 relationship: is_enantiomer_of CHEBI:32855 [Term] id: CHEBI:32855 name: D-valinate synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC:] synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-valine anion" RELATED [JCBN:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325408 "Gmelin Registry Number" is_a: CHEBI:32859 relationship: is_enantiomer_of CHEBI:32851 relationship: is_conjugate_base_of CHEBI:27477 [Term] id: CHEBI:32832 name: threoninate synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "threonine anion" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:26986 [Term] id: CHEBI:32827 name: D-threoninate synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "D-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonine anion" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1/fC4H8NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1006174 "Gmelin Registry Number" is_a: CHEBI:32832 relationship: is_enantiomer_of CHEBI:32820 relationship: is_conjugate_base_of CHEBI:16398 [Term] id: CHEBI:32820 name: L-threoninate synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" RELATED [IUPAC:] synonym: "L-threoninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonine anion" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1/fC4H8NO3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4376295 "Beilstein Registry Number" xref: Gmelin:464365 "Gmelin Registry Number" is_a: CHEBI:32832 relationship: is_enantiomer_of CHEBI:32827 relationship: is_conjugate_base_of CHEBI:16857 [Term] id: CHEBI:32845 name: serinate synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "serine anion" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324692 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:17822 [Term] id: CHEBI:32840 name: D-serinate synonym: "(2R)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "D-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-serine anion" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:745975 "Gmelin Registry Number" is_a: CHEBI:32845 relationship: is_conjugate_base_of CHEBI:16523 relationship: is_enantiomer_of CHEBI:32836 [Term] id: CHEBI:32836 name: L-serinate synonym: "(2S)-2-amino-3-hydroxypropanoate" RELATED [IUPAC:] synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine anion" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1/fC3H6NO3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:324693 "Gmelin Registry Number" xref: Beilstein:4372751 "Beilstein Registry Number" is_a: CHEBI:32845 relationship: is_enantiomer_of CHEBI:32840 relationship: is_conjugate_base_of CHEBI:17115 [Term] id: CHEBI:32695 name: argininate synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "arg(-)" RELATED [IUPAC:] synonym: "argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "arginine anion" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:603497 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:29016 [Term] id: CHEBI:32681 name: L-argininate synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arginine anion" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329320 "Gmelin Registry Number" xref: Beilstein:4745004 "Beilstein Registry Number" is_a: CHEBI:32695 relationship: is_conjugate_base_of CHEBI:16467 relationship: is_enantiomer_of CHEBI:32688 [Term] id: CHEBI:32688 name: D-argininate synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN:] synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arginine anion" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1/fC6H13N4O2/h8,10H,9H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:32695 relationship: is_conjugate_base_of CHEBI:15816 relationship: is_enantiomer_of CHEBI:32681 [Term] id: CHEBI:32678 name: glutaminate synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "gln(-)" RELATED [IUPAC:] synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamine anion" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:464703 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:28300 [Term] id: CHEBI:32672 name: D-glutaminate synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine anion" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1342585 "Gmelin Registry Number" is_a: CHEBI:32678 relationship: is_conjugate_base_of CHEBI:17061 relationship: is_enantiomer_of CHEBI:32665 [Term] id: CHEBI:32665 name: L-glutaminate synonym: "(2S)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC:] synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutamine anion" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H9N2O3/h7H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327924 "Gmelin Registry Number" is_a: CHEBI:32678 relationship: is_conjugate_base_of CHEBI:18050 relationship: is_enantiomer_of CHEBI:32672 [Term] id: CHEBI:32660 name: asparaginate synonym: "2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "asp(-)" RELATED [IUPAC:] synonym: "asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine anion" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327370 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:22653 [Term] id: CHEBI:32656 name: D-asparaginate synonym: "(2R)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-asparagine anion" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:533547 "Gmelin Registry Number" is_a: CHEBI:32660 relationship: is_conjugate_base_of CHEBI:28159 relationship: is_enantiomer_of CHEBI:32650 [Term] id: CHEBI:32650 name: L-asparaginate synonym: "(2S)-2,4-diamino-4-oxobutanoate" RELATED [IUPAC:] synonym: "L-asparaginate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparagine anion" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H7N2O3/h6H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327371 "Gmelin Registry Number" xref: Beilstein:6115348 "Beilstein Registry Number" is_a: CHEBI:32660 relationship: is_conjugate_base_of CHEBI:17196 relationship: is_enantiomer_of CHEBI:32656 [Term] id: CHEBI:32644 name: methioninate synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "met(-)" RELATED [IUPAC:] synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine anion" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326565 "Gmelin Registry Number" xref: Beilstein:3937270 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:16811 [Term] id: CHEBI:32637 name: D-methioninate synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "D-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-methionine anion" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:720123 "Gmelin Registry Number" is_a: CHEBI:32644 relationship: is_conjugate_base_of CHEBI:16867 relationship: is_enantiomer_of CHEBI:32631 [Term] id: CHEBI:32631 name: L-methioninate synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC:] synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine anion" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326566 "Gmelin Registry Number" xref: Beilstein:4740675 "Beilstein Registry Number" is_a: CHEBI:32644 relationship: is_conjugate_base_of CHEBI:16643 relationship: is_enantiomer_of CHEBI:32637 [Term] id: CHEBI:32871 name: prolinate synonym: "pro(-)" RELATED [IUPAC:] synonym: "prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "proline anion" RELATED [JCBN:] synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:50151 "Gmelin Registry Number" xref: Beilstein:5387795 "Beilstein Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:26271 [Term] id: CHEBI:32867 name: D-prolinate synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-proline anion" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:533350 "Gmelin Registry Number" is_a: CHEBI:32871 relationship: is_conjugate_base_of CHEBI:16313 relationship: is_enantiomer_of CHEBI:32862 [Term] id: CHEBI:32862 name: L-prolinate synonym: "(2S)-pyrrolidine-2-carboxylate" RELATED [IUPAC:] synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-proline anion" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1/fC5H8NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4307988 "Beilstein Registry Number" xref: Gmelin:82610 "Gmelin Registry Number" is_a: CHEBI:32871 relationship: is_enantiomer_of CHEBI:32867 relationship: is_conjugate_base_of CHEBI:17203 [Term] id: CHEBI:32627 name: leucinate synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "leu(-)" RELATED [IUPAC:] synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:101630 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:25017 [Term] id: CHEBI:32623 name: D-leucinate synonym: "(2R)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-leucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:533394 "Gmelin Registry Number" is_a: CHEBI:32627 relationship: is_conjugate_base_of CHEBI:28225 relationship: is_enantiomer_of CHEBI:32619 [Term] id: CHEBI:32619 name: L-leucinate synonym: "(2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-leucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326784 "Gmelin Registry Number" xref: Beilstein:3537983 "Beilstein Registry Number" is_a: CHEBI:32627 relationship: is_conjugate_base_of CHEBI:15603 relationship: is_enantiomer_of CHEBI:32623 [Term] id: CHEBI:32612 name: isoleucinate synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "ile(-)" RELATED [IUPAC:] synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "isoleucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:101585 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:24898 [Term] id: CHEBI:32608 name: D-isoleucinate synonym: "(2R,3R)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-isoleucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:32612 relationship: is_conjugate_base_of CHEBI:27730 relationship: is_enantiomer_of CHEBI:32604 [Term] id: CHEBI:32604 name: L-isoleucinate synonym: "(2S,3S)-2-amino-3-methylpentanoate" RELATED [IUPAC:] synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-isoleucine anion" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H](N)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1/fC6H12NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1064207 "Gmelin Registry Number" xref: Beilstein:4660432 "Beilstein Registry Number" is_a: CHEBI:32612 relationship: is_enantiomer_of CHEBI:32608 relationship: is_conjugate_base_of CHEBI:17191 [Term] id: CHEBI:32752 name: selenocysteinate(1-) synonym: "2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen selenocysteinate" RELATED [JCBN:] synonym: "selenocysteinate(1-)" EXACT [JCBN:] synonym: "selenocysteine monoanion" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:9093 relationship: is_conjugate_acid_of CHEBI:32753 [Term] id: CHEBI:32747 name: D-selenocysteinate(1-) synonym: "(2S)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteinate(1-)" EXACT [JCBN:] synonym: "D-selenocysteine monoanion" RELATED [ChEBI:] synonym: "hydrogen D-selenocysteinate" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:32752 relationship: is_conjugate_base_of CHEBI:30001 relationship: is_enantiomer_of CHEBI:32742 relationship: is_conjugate_acid_of CHEBI:32750 [Term] id: CHEBI:32742 name: L-selenocysteinate(1-) synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinate(1-)" EXACT [JCBN:] synonym: "L-selenocysteine monoanion" RELATED [JCBN:] synonym: "hydrogen L-selenocysteinate" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[SeH])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2Se/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:32752 relationship: is_conjugate_base_of CHEBI:16633 relationship: is_enantiomer_of CHEBI:32747 relationship: is_conjugate_acid_of CHEBI:32743 [Term] id: CHEBI:32753 name: selenocysteinate(2-) synonym: "2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteinate" RELATED [JCBN:] synonym: "selenocysteinate(2-)" EXACT [JCBN:] synonym: "selenocysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "NC(C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:32752 [Term] id: CHEBI:32750 name: D-selenocysteinate(2-) synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteinate" RELATED [JCBN:] synonym: "D-selenocysteinate(2-)" EXACT [JCBN:] synonym: "D-selenocysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:32753 relationship: is_conjugate_base_of CHEBI:32747 relationship: is_enantiomer_of CHEBI:32743 [Term] id: CHEBI:32743 name: L-selenocysteinate(2-) synonym: "(2R)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinate" RELATED [JCBN:] synonym: "L-selenocysteinate(2-)" EXACT [JCBN:] synonym: "L-selenocysteine dianion" RELATED [JCBN:] synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[Se-])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2Se/h7h/q-2" RELATED InChI [ChEBI:] xref: Beilstein:5921924 "Beilstein Registry Number" is_a: CHEBI:32753 relationship: is_conjugate_base_of CHEBI:32742 relationship: is_enantiomer_of CHEBI:32750 [Term] id: CHEBI:15877 name: L-lupinate alt_id: CHEBI:25082 alt_id: CHEBI:14535 synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate" RELATED [ChEBI:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate" RELATED [ChEBI:] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "lupinate" RELATED [IntEnz:] synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNC1=C2N=CN(C[C@H](N)C([O-])=O)C2=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:] xref: ChEBI:C01513 "KEGG COMPOUND" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:6572 [Term] id: CHEBI:46915 name: sarcosinate synonym: "(methylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sarcosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3536300 "Beilstein Registry Number" xref: Gmelin:81987 "Gmelin Registry Number" is_a: CHEBI:33558 relationship: is_conjugate_base_of CHEBI:15611 [Term] id: CHEBI:13941 name: carbamate synonym: "Carbamat" RELATED [ChEBI:] synonym: "Karbamat" RELATED [ChEBI:] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbamate ion" RELATED [ChemIDplus:] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] synonym: "NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1/fCH2NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239604 "Gmelin Registry Number" xref: ChemIDplus:302-11-4 "CAS Registry Number" xref: Beilstein:3903503 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:28616 is_a: CHEBI:37022 [Term] id: CHEBI:49095 name: beta-amino-acid anions is_a: CHEBI:37022 [Term] id: CHEBI:49096 name: 3-aminoisobutyrate synonym: "3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:27389 [Term] id: CHEBI:18188 name: (S)-3-aminoisobutyrate alt_id: CHEBI:390 alt_id: CHEBI:11043 alt_id: CHEBI:41058 alt_id: CHEBI:6167 alt_id: CHEBI:18745 synonym: "(S)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "L-3-aminoisobutyrate" RELATED [ChEBI:] synonym: "(S)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-amino-2-methylpropanoate" RELATED [IntEnz:] synonym: "BETA-AMINO ISOBUTYRATE" RELATED [MSDchem:] synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "L-3-Amino-isobutanoate" RELATED [KEGG COMPOUND:] synonym: "L-3-Amino-isobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] xref: MSDchem:BIB "MSDchem" xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:33094 is_a: CHEBI:49096 relationship: is_enantiomer_of CHEBI:49097 [Term] id: CHEBI:49097 name: (R)-3-aminoisobutyrate synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-aminoisobutyrate" RELATED [ChEBI:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H8NO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:49096 relationship: is_enantiomer_of CHEBI:18188 relationship: is_conjugate_base_of CHEBI:16320 [Term] id: CHEBI:49102 name: malonamate synonym: "3-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1/fC3H4NO3/h4H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:49095 relationship: is_conjugate_base_of CHEBI:43991 [Term] id: CHEBI:17318 name: N-(3,4-dichlorophenyl)malonamate alt_id: CHEBI:12429 alt_id: CHEBI:7086 synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3,4-dichlorophenyl)-malonamate" RELATED [IntEnz:] synonym: "N-(3,4-Dichlorophenyl)-malonamate" RELATED [KEGG COMPOUND:] synonym: "C9H6Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1/fC9H6Cl2NO3/h12H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49102 relationship: is_conjugate_base_of CHEBI:49101 [Term] id: CHEBI:37159 name: bromocarboxylic acid anions is_a: CHEBI:37141 is_a: CHEBI:29067 [Term] id: CHEBI:38411 name: chlorocarboxylic acid anions synonym: "chlorocarboxylic acid anion" RELATED [ChEBI:] is_a: CHEBI:29067 is_a: CHEBI:36683 [Term] id: CHEBI:38424 name: dichloromuconate(2-) synonym: "dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloromuconate" RELATED [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38411 [Term] id: CHEBI:38412 name: 2,4-dichloromuconate(2-) synonym: "2,4-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichloromuconate" RELATED [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:38424 [Term] id: CHEBI:38425 name: 2,5-dichloromuconate(2-) synonym: "2,5-dichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dichloromuconate" RELATED [ChEBI:] synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:38424 [Term] id: CHEBI:38427 name: 2,3,5-trichloro-cis,cis-muconate(1-) synonym: "hydrogen (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38411 relationship: is_conjugate_acid_of CHEBI:19298 relationship: is_conjugate_base_of CHEBI:31069 [Term] id: CHEBI:38426 name: (2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate synonym: "(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)/C(Cl)=C(Cl)\\C=C(\\Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-/fC6H2Cl3O4/h12H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38427 relationship: is_tautomer_of CHEBI:36531 [Term] id: CHEBI:38442 name: tetrachloromuconate(2-) synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioate" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/fC6Cl4O4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:38411 relationship: is_conjugate_base_of CHEBI:38437 [Term] id: CHEBI:38441 name: tetrachloro-cis,cis-muconate(2-) synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloro-cis,cis-muconate" RELATED [UM-BBD:] synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)/C(Cl)=C(Cl)\\C(Cl)=C(\\Cl)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-/fC6Cl4O4/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0736 "UM-BBD compID" is_a: CHEBI:38442 relationship: is_conjugate_base_of CHEBI:26887 [Term] id: CHEBI:38716 name: carboxylic acid dianions synonym: "carboxylic acid dianion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:38717 name: carboxylic acid trianions synonym: "carboxylic acid trianion" RELATED [ChEBI:] is_a: CHEBI:29067 [Term] id: CHEBI:37191 name: silicon oxoanions is_a: CHEBI:37190 is_a: CHEBI:35406 [Term] id: CHEBI:29380 name: disilicate(6-) synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Disilikat" RELATED [ChEBI:] synonym: "[O3SiOSiO3](6-)" RELATED [IUPAC:] synonym: "[Si2O7](6-)" RELATED [IUPAC:] synonym: "disilicate" RELATED [IUPAC:] synonym: "pyrosilicate" RELATED [ChEBI:] synonym: "O7Si2" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" RELATED InChI [ChEBI:] xref: Gmelin:326578 "Gmelin Registry Number" is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:29381 name: metasilicate synonym: "-(-SiO3-)-n(2n-)" RELATED [IUPAC:] synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "metasilicate" EXACT [IUPAC:] synonym: "O3Si" RELATED FORMULA [ChEBI:] is_a: CHEBI:33327 is_a: CHEBI:37191 [Term] id: CHEBI:48123 name: silicate ions is_a: CHEBI:37191 [Term] id: CHEBI:29241 name: silicate(4-) synonym: "Orthosilikat" RELATED [ChEBI:] synonym: "SiO4(4-)" RELATED [IUPAC:] synonym: "Silikat" RELATED [ChEBI:] synonym: "[SiO4](4-)" RELATED [IUPAC:] synonym: "orthosilicate" RELATED [ChEBI:] synonym: "silicate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Si" RELATED FORMULA [ChEBI:] synonym: "[O-][Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O4Si/c1-5(2,3)4/q-4" RELATED InChI [ChEBI:] xref: ChemIDplus:17181-37-2 "CAS Registry Number" xref: MolBase:1838 "MolBase" xref: Gmelin:2005 "Gmelin Registry Number" is_a: CHEBI:33327 is_a: CHEBI:48123 relationship: is_conjugate_base_of CHEBI:48122 [Term] id: CHEBI:48122 name: hydrogensilicate(3-) synonym: "HSiO4(3-)" RELATED [IUPAC:] synonym: "[SiO3(OH)](3-)" RELATED [IUPAC:] synonym: "hydrogen orthosilicate" RELATED [ChEBI:] synonym: "hydrogen silicate" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidosilicate)(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensilicate" RELATED [IUPAC:] synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO4Si/c1-5(2,3)4/h1H/q-3" RELATED InChI [ChEBI:] xref: Gmelin:2006 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_acid_of CHEBI:29241 relationship: is_conjugate_base_of CHEBI:48124 [Term] id: CHEBI:48124 name: dihydrogensilicate(2-) synonym: "H2SiO4(2-)" RELATED [IUPAC:] synonym: "[SiO2(OH)2](2-)" RELATED [IUPAC:] synonym: "dihydrogen orthosilicate" RELATED [ChEBI:] synonym: "dihydrogen silicate" RELATED [ChEBI:] synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogensilicate" RELATED [IUPAC:] synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Si/c1-5(2,3)4/h1-2H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:2007 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_acid_of CHEBI:48122 relationship: is_conjugate_base_of CHEBI:48125 [Term] id: CHEBI:48125 name: trihydrogensilicate(1-) synonym: "H3SiO4(-)" RELATED [IUPAC:] synonym: "[SiO(OH)3](-)" RELATED [IUPAC:] synonym: "trihydrogen orthosilicate" RELATED [ChEBI:] synonym: "trihydrogen silicate" RELATED [ChEBI:] synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogensilicate" RELATED [IUPAC:] synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4Si/c1-5(2,3)4/h1-3H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2008 "Gmelin Registry Number" is_a: CHEBI:48123 relationship: is_conjugate_base_of CHEBI:26675 relationship: is_conjugate_acid_of CHEBI:48124 [Term] id: CHEBI:33443 name: halogen oxoanions synonym: "halogen oxoanion" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:24471 [Term] id: CHEBI:33437 name: chlorine oxoanions synonym: "chlorine oxoanion" RELATED [ChEBI:] relationship: is_conjugate_base_of CHEBI:33426 is_a: CHEBI:33443 is_a: CHEBI:23117 [Term] id: CHEBI:49709 name: chlorate alt_id: CHEBI:13967 alt_id: CHEBI:49708 synonym: "ClO3(-)" RELATED [IUPAC:] synonym: "[ClO3](-)" RELATED [ChEBI:] synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorate" EXACT [IntEnz:] synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORATE ION" RELATED [MSDchem:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1/fClO3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14866-68-3 "CAS Registry Number" xref: Gmelin:1491 "Gmelin Registry Number" xref: MSDchem:LCO "MSDchem" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:17322 [Term] id: CHEBI:17441 name: chlorite alt_id: CHEBI:13971 synonym: "ClO2(-)" RELATED [IUPAC:] synonym: "[ClO2](-)" RELATED [ChEBI:] synonym: "chlorite" EXACT [IUPAC:] synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorite" EXACT [IntEnz:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14998-27-7 "CAS Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:29219 [Term] id: CHEBI:49706 name: perchlorate alt_id: CHEBI:29220 alt_id: CHEBI:49705 synonym: "Chlorat(VII)" RELATED [ChEBI:] synonym: "ClO4(-)" RELATED [IUPAC:] synonym: "Perchlorat" RELATED [ChEBI:] synonym: "[ClO4](-)" RELATED [MolBase:] synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochlorate(1-)" RELATED [IUPAC:] synonym: "tetraoxochlorate(VII)" RELATED [IUPAC:] synonym: "PERCHLORATE ION" RELATED [MSDchem:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14797-73-0 "CAS Registry Number" xref: NIST Chemistry WebBook:14797-73-0 "CAS Registry Number" xref: MolBase:1883 "MolBase" xref: Gmelin:2136 "Gmelin Registry Number" xref: MSDchem:LCP "MSDchem" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:29221 [Term] id: CHEBI:29222 name: hypochlorite synonym: "ClO(-)" RELATED [IUPAC:] synonym: "Hypochlorit" RELATED [ChEBI:] synonym: "[ClO](-)" RELATED [IUPAC:] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "[O-]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO/c1-2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14380-61-1 "CAS Registry Number" xref: Gmelin:682 "Gmelin Registry Number" is_a: CHEBI:33437 relationship: is_conjugate_base_of CHEBI:24757 is_a: CHEBI:37750 [Term] id: CHEBI:33444 name: bromine oxoanions synonym: "bromine oxoanion" RELATED [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:22928 [Term] id: CHEBI:29223 name: bromate synonym: "BrO3(-)" RELATED [IUPAC:] synonym: "Bromat" RELATED [ChEBI:] synonym: "[BrO3](-)" RELATED [ChEBI:] synonym: "bromate" EXACT [IUPAC:] synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1/fBrO3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:15541-45-4 "CAS Registry Number" xref: Gmelin:1888 "Gmelin Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:49382 relationship: is_part_of CHEBI:22923 [Term] id: CHEBI:29248 name: bromite synonym: "[BrO2](-)" RELATED [IUPAC:] synonym: "bromite" EXACT [IUPAC:] synonym: "dioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "[O-][Br]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/p-1/fBrO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29247 [Term] id: CHEBI:29246 name: perbromate synonym: "[BrO4](-)" RELATED [IUPAC:] synonym: "perbromate" EXACT [IUPAC:] synonym: "tetraoxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fBrO4/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2253 "Gmelin Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29245 [Term] id: CHEBI:29250 name: hypobromite synonym: "Hypobromit" RELATED [ChEBI:] synonym: "[BrO](-)" RELATED [IUPAC:] synonym: "hypobromite" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "[O-]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1040 "Gmelin Registry Number" xref: ChemIDplus:14380-62-2 "CAS Registry Number" is_a: CHEBI:33444 relationship: is_conjugate_base_of CHEBI:29249 [Term] id: CHEBI:33445 name: iodine oxoanions synonym: "iodine oxoanion" RELATED [ChEBI:] is_a: CHEBI:33443 is_a: CHEBI:24860 [Term] id: CHEBI:29226 name: iodate synonym: "IO3(-)" RELATED [IUPAC:] synonym: "[IO3](-)" RELATED [IUPAC:] synonym: "iodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/p-1/fIO3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:15454-31-6 "CAS Registry Number" xref: Gmelin:1676 "Gmelin Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:24857 [Term] id: CHEBI:29230 name: iodite synonym: "IO2(-)" RELATED [IUPAC:] synonym: "[IO2](-)" RELATED [ChEBI:] synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodite" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "[O-][I]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/p-1/fIO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323177 "Gmelin Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29229 [Term] id: CHEBI:49826 name: periodate alt_id: CHEBI:49825 alt_id: CHEBI:29225 synonym: "PERIODATE" EXACT [MSDchem:] synonym: "IO4(-)" RELATED [IUPAC:] synonym: "[IO4](-)" RELATED [MolBase:] synonym: "periodate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "[O-]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fIO4/q-1" RELATED InChI [ChEBI:] xref: MSDchem:PEJ "MSDchem" xref: ChemIDplus:15056-35-6 "CAS Registry Number" xref: MolBase:1637 "MolBase" xref: Gmelin:2025 "Gmelin Registry Number" is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29149 [Term] id: CHEBI:35769 name: pentaoxoiodate(3-) synonym: "(dioxido-lambda(7)-iodanetriyl)trioxidanide" RELATED [ChEBI:] synonym: "IO5(3-)" RELATED [IUPAC:] synonym: "[IO5](3-)" RELATED [ChEBI:] synonym: "pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:29912 name: (SPY-5)-pentaoxoiodate(3-) synonym: "(SPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "[IO5](3-)" RELATED [MolBase:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:] xref: Gmelin:324254 "Gmelin Registry Number" xref: MolBase:933 "MolBase" is_a: CHEBI:35769 [Term] id: CHEBI:35773 name: (TBPY-5)-pentaoxoiodate(3-) synonym: "(TBPY-5)-pentaoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentaoxoiodate(3-)" EXACT [IUPAC:] synonym: "IO5" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:] xref: Gmelin:324253 "Gmelin Registry Number" is_a: CHEBI:35769 [Term] id: CHEBI:35775 name: orthoperiodate ions synonym: "orthoperiodate" RELATED [ChEBI:] synonym: "orthoperiodate anions" RELATED [ChEBI:] is_a: CHEBI:33445 [Term] id: CHEBI:33446 name: orthoperiodate(1-) synonym: "H4IO6(-)" RELATED [IUPAC:] synonym: "[IO2(OH)4](-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxidodioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1/fH4IO6/h2-5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:240144 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:29150 relationship: is_conjugate_acid_of CHEBI:33448 is_a: CHEBI:35775 [Term] id: CHEBI:33448 name: orthoperiodate(2-) synonym: "H3IO6(2-)" RELATED [IUPAC:] synonym: "[IO3(OH)3](2-)" RELATED [IUPAC:] synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidotrioxidoiodate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)(O)([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2/fH3IO6/h2-4H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:141967 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33446 relationship: is_conjugate_acid_of CHEBI:33449 is_a: CHEBI:35775 [Term] id: CHEBI:33449 name: orthoperiodate(3-) synonym: "H2IO6(3-)" RELATED [IUPAC:] synonym: "[IO4(OH)2](3-)" RELATED [IUPAC:] synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2IO6" RELATED FORMULA [ChEBI:] synonym: "OI(O)([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3/fH2IO6/h2-3H/q-3" RELATED InChI [ChEBI:] xref: Gmelin:324807 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33448 relationship: is_conjugate_acid_of CHEBI:33450 is_a: CHEBI:35775 [Term] id: CHEBI:33450 name: orthoperiodate(4-) synonym: "HIO6(4-)" RELATED [IUPAC:] synonym: "[IO5(OH)](4-)" RELATED [IUPAC:] synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidopentaoxidoiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO6" RELATED FORMULA [ChEBI:] synonym: "OI([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4/fHIO6/h2H/q-4" RELATED InChI [ChEBI:] xref: Gmelin:324809 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33449 relationship: is_conjugate_acid_of CHEBI:29227 is_a: CHEBI:35775 [Term] id: CHEBI:29227 name: orthoperiodate(5-) synonym: "[IO6](5-)" RELATED [IUPAC:] synonym: "hexaoxidoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthoperiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "IO6" RELATED FORMULA [ChEBI:] synonym: "[O-]I([O-])([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5/fIO6/q-5" RELATED InChI [ChEBI:] xref: Gmelin:260407 "Gmelin Registry Number" relationship: is_conjugate_base_of CHEBI:33450 is_a: CHEBI:35775 [Term] id: CHEBI:29913 name: nonaoxidodiiodate(4-) synonym: "I2O9(4-)" RELATED [IUPAC:] synonym: "[O3I(mu-O)3IO3](4-)" RELATED [IUPAC:] synonym: "nonaoxidodiiodate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-oxido-bis(trioxidoiodate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2O9" RELATED FORMULA [ChEBI:] synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4/fI2O9/q-4" RELATED InChI [ChEBI:] xref: Gmelin:328157 "Gmelin Registry Number" is_a: CHEBI:33445 [Term] id: CHEBI:29232 name: hypoiodite synonym: "Hypoiodit" RELATED [ChEBI:] synonym: "[IO](-)" RELATED [IUPAC:] synonym: "hypoiodite" EXACT [IUPAC:] synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-]I" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:25234 "Gmelin Registry Number" is_a: CHEBI:37751 is_a: CHEBI:33445 relationship: is_conjugate_base_of CHEBI:29231 [Term] id: CHEBI:47865 name: fluorine oxoanions synonym: "fluorine oxoanion" RELATED [ChEBI:] is_a: CHEBI:24062 is_a: CHEBI:33443 [Term] id: CHEBI:47861 name: dioxidofluorate(1-) synonym: "OFO(-)" RELATED [ChEBI:] synonym: "[FO2](-)" RELATED [ChEBI:] synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroniumdiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "FO2" RELATED FORMULA [ChEBI:] synonym: "[O-][F+][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FO2/c2-1-3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1146747 "Gmelin Registry Number" is_a: CHEBI:47865 relationship: is_conjugate_base_of CHEBI:47862 is_a: CHEBI:37752 [Term] id: CHEBI:30244 name: hypofluorite synonym: "FO anion" RELATED [NIST Chemistry WebBook:] synonym: "FO(-)" RELATED [IUPAC:] synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "[O-]F" RELATED SMILES [ChEBI:] synonym: "InChI=1/FO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:536 "Gmelin Registry Number" is_a: CHEBI:37752 is_a: CHEBI:47865 relationship: is_conjugate_base_of CHEBI:47864 [Term] id: CHEBI:33459 name: pnictogen oxoanions synonym: "pnictogen oxoanion" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33302 [Term] id: CHEBI:33458 name: nitrogen oxoanions synonym: "nitrogen oxoanion" RELATED [ChEBI:] synonym: "oxoanions of nitrogen" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:25556 [Term] id: CHEBI:16301 name: nitrite alt_id: CHEBI:44396 alt_id: CHEBI:14658 alt_id: CHEBI:7585 synonym: "NO2(-)" RELATED [IUPAC:] synonym: "Nitrit" RELATED [ChEBI:] synonym: "[NO2](-)" RELATED [IUPAC:] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrite anion" RELATED [ChemIDplus:] synonym: "nitrite(1-)" RELATED [ChemIDplus:] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus:] synonym: "NITRITE ION" RELATED [MSDchem:] synonym: "nitrite" EXACT [IntEnz:] synonym: "Nitrite" EXACT [KEGG COMPOUND:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/p-1/fNO2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14797-65-0 "CAS Registry Number" xref: NIST Chemistry WebBook:14797-65-0 "CAS Registry Number" xref: Gmelin:977 "Gmelin Registry Number" xref: MSDchem:NO2 "MSDchem" xref: KEGG COMPOUND:C00088 "KEGG COMPOUND" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:25567 relationship: is_part_of CHEBI:46648 [Term] id: CHEBI:17632 name: nitrate alt_id: CHEBI:44487 alt_id: CHEBI:14654 synonym: "NO3-" RELATED [UniProt:] synonym: "NO3(-)" RELATED [IUPAC:] synonym: "[NO3](-)" RELATED [IUPAC:] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrate(1-)" RELATED [ChemIDplus:] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "NITRATE ION" RELATED [MSDchem:] synonym: "nitrate" EXACT [IntEnz:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14797-55-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14797-55-8 "CAS Registry Number" xref: Gmelin:1574 "Gmelin Registry Number" xref: Beilstein:3587575 "Beilstein Registry Number" xref: MSDchem:NO3 "MSDchem" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:48107 [Term] id: CHEBI:29270 name: peroxynitrate synonym: "[NO2(OO)](-)" RELATED [IUPAC:] synonym: "[NO4](-)" RELATED [IUPAC:] synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "NO4" RELATED FORMULA [ChEBI:] synonym: "[O-]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H/p-1/fNO4/h4h/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:29271 [Term] id: CHEBI:25941 name: peroxynitrite synonym: "[NO(OO)](-)" RELATED [IUPAC:] synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrite" EXACT [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O-]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO3/c2-1-4-3/h3H/p-1/fNO3/h3h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:19059-14-4 "CAS Registry Number" xref: Gmelin:674445 "Gmelin Registry Number" is_a: CHEBI:26523 is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:25942 [Term] id: CHEBI:50115 name: hyponitrite(1-) alt_id: CHEBI:33460 alt_id: CHEBI:29274 synonym: "hydroxidooxidodinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxydiazenolate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxydiazene-1-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "[HN2O2](-)" RELATED [IUPAC:] synonym: "[HON=NO](-)" RELATED [IUPAC:] synonym: "hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2O2" RELATED FORMULA [ChEBI:] synonym: "ON=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1/fHN2O2/h3H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:322954 "Gmelin Registry Number" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:14428 relationship: is_conjugate_acid_of CHEBI:18210 [Term] id: CHEBI:18210 name: hyponitrite(2-) alt_id: CHEBI:5838 alt_id: CHEBI:14427 synonym: "2,3-diazy-1,4-dioxy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N2O2](2-)" RELATED [IUPAC:] synonym: "[ON=NO](2-)" RELATED [IUPAC:] synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diazenediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxido-1kappaO,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hyponitrite" RELATED [KEGG COMPOUND:] synonym: "hyponitrite" RELATED [IntEnz:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-]N=N[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:130273 "Gmelin Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" is_a: CHEBI:33458 relationship: is_conjugate_base_of CHEBI:50115 [Term] id: CHEBI:33461 name: phosphorus oxoanions synonym: "oxoanions of phosphorus" RELATED [ChEBI:] synonym: "phosphorus oxoanion" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:26082 [Term] id: CHEBI:29198 name: phosphinate synonym: "PH2O2(-)" RELATED [IUPAC:] synonym: "[PH2O2](-)" RELATED [IUPAC:] synonym: "dihydridodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1/fH2O2P/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1070 "Gmelin Registry Number" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:29031 [Term] id: CHEBI:16215 name: phosphonate(2-) alt_id: CHEBI:14820 alt_id: CHEBI:8154 alt_id: CHEBI:39856 synonym: "PHO3(2-)" RELATED [IUPAC:] synonym: "[PHO3](2-)" RELATED [IUPAC:] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonate" RELATED [IUPAC:] synonym: "phosphonate" RELATED [IntEnz:] synonym: "Phosphonate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHONATE" RELATED [MSDchem:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2/fHO3P/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1618 "Gmelin Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" xref: MSDchem:2PO "MSDchem" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:33462 [Term] id: CHEBI:30931 name: phosphonato group synonym: "((-)O)2P(O)-" RELATED [IUPAC:] synonym: "-P(O)(O(-))2" RELATED [IUPAC:] synonym: "-PO3(2-)" RELATED [ChEBI:] synonym: "dioxidooxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonato" EXACT IUPAC_NAME [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16215 relationship: is_substituent_group_from CHEBI:43474 [Term] id: CHEBI:30989 name: 1-aminocyclopropylphosphonate(2-) synonym: "NC1(CC1)P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16215 relationship: is_conjugate_base_of CHEBI:44158 [Term] id: CHEBI:33462 name: phosphonate(1-) synonym: "[PHO2(OH)](-)" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen phosphonate" RELATED [IUPAC:] synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1/fH2O3P/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:16215 relationship: is_conjugate_base_of CHEBI:44976 [Term] id: CHEBI:44158 name: 1-aminocyclopropylphosphonate(1-) alt_id: CHEBI:44157 alt_id: CHEBI:30988 synonym: "NC1(CC1)P(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:33462 relationship: is_conjugate_acid_of CHEBI:30989 relationship: is_conjugate_base_of CHEBI:30987 [Term] id: CHEBI:29262 name: diphosphonate(2-) synonym: "mu-oxido-bis(hydridodioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2H2O5(2-)" RELATED [IUPAC:] synonym: "[O2P(H)OP(H)(O)2](2-)" RELATED [IUPAC:] synonym: "diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P([O-])(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2/fH2O5P2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:184739 "Gmelin Registry Number" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:33463 [Term] id: CHEBI:18036 name: triphosphate(5-) alt_id: CHEBI:9744 alt_id: CHEBI:5926 synonym: "catena-triphosphate" RELATED [IUPAC:] synonym: "P3O10(5-)" RELATED [IUPAC:] synonym: "bis(tetraoxidophosphato)dioxidophosphate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triphosphate" RELATED [IntEnz:] synonym: "Triphosphate" RELATED [KEGG COMPOUND:] synonym: "Tripolyphosphate" RELATED [KEGG COMPOUND:] synonym: "Inorganic triphosphate" RELATED [KEGG COMPOUND:] synonym: "O10P3" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5/fO10P3/q-5" RELATED InChI [ChEBI:] xref: ChemIDplus:14127-68-5 "CAS Registry Number" xref: Gmelin:28089 "Gmelin Registry Number" xref: Gmelin:4290 "Gmelin Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" xref: KEGG COMPOUND:C03279 "KEGG COMPOUND" is_a: CHEBI:33461 is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:48316 [Term] id: CHEBI:33463 name: diphosphonate(1-) synonym: "HP2H2O5(-)" RELATED [IUPAC:] synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" RELATED [ChEBI:] synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(=O)OP([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1/fH3O5P2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:29262 relationship: is_conjugate_base_of CHEBI:29205 [Term] id: CHEBI:35780 name: phosphate ions synonym: "Pi" RELATED [ChEBI:] synonym: "phosphate" RELATED [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:18367 name: phosphate(3-) alt_id: CHEBI:14791 alt_id: CHEBI:45024 alt_id: CHEBI:7793 synonym: "PO4(3-)" RELATED [IUPAC:] synonym: "[PO4](3-)" RELATED [IUPAC:] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphate" RELATED [IntEnz:] synonym: "PHOSPHATE ION" RELATED [MSDchem:] synonym: "Orthophosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphate" RELATED [KEGG COMPOUND:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3" RELATED InChI [ChEBI:] xref: ChemIDplus:14265-44-2 "CAS Registry Number" xref: Gmelin:1997 "Gmelin Registry Number" xref: Beilstein:3903772 "Beilstein Registry Number" xref: ChEBI:PO4 "MSDchem" xref: KEGG COMPOUND:14265-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C00009 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:43474 is_a: CHEBI:35780 [Term] id: CHEBI:43474 name: hydrogenphosphate alt_id: CHEBI:29139 alt_id: CHEBI:43470 synonym: "HPO4(2-)" RELATED [IUPAC:] synonym: "HYDROGENPHOSPHATE ION" RELATED [MSDchem:] synonym: "[P(OH)O3](2-)" RELATED [MolBase:] synonym: "[PO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen phosphate" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "INORGANIC PHOSPHATE GROUP" RELATED [MSDchem:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2" RELATED InChI [ChEBI:] xref: MolBase:1628 "MolBase" xref: Gmelin:1998 "Gmelin Registry Number" xref: MSDchem:PI "MSDchem" xref: MSDchem:IPS "MSDchem" relationship: is_conjugate_base_of CHEBI:39745 relationship: is_conjugate_acid_of CHEBI:18367 is_a: CHEBI:35780 [Term] id: CHEBI:39745 name: dihydrogenphosphate alt_id: CHEBI:39739 alt_id: CHEBI:29137 synonym: "DIHYDROGENPHOSPHATE ION" RELATED [MSDchem:] synonym: "H2PO4(-)" RELATED [IUPAC:] synonym: "[PO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogentetraoxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1" RELATED InChI [ChEBI:] xref: MSDchem:2HP "MSDchem" xref: Gmelin:1999 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:43474 relationship: is_conjugate_base_of CHEBI:26078 is_a: CHEBI:35780 [Term] id: CHEBI:29925 name: hydroxidotrioxidophosphate(.1-) synonym: "HOPO3(.-)" RELATED [IUPAC:] synonym: "[PO3(OH)](.-)" RELATED [IUPAC:] synonym: "hydroxidotrioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1/fHO4P/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:35780 relationship: is_conjugate_acid_of CHEBI:29932 [Term] id: CHEBI:29932 name: tetraoxidophosphate(.2-) synonym: "PO4(.2-)" RELATED [IUPAC:] synonym: "[PO4](.2-)" RELATED [ChEBI:] synonym: "tetraoxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2/fO4P/q-2" RELATED InChI [ChEBI:] xref: Gmelin:558515 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:35780 relationship: is_conjugate_base_of CHEBI:29925 [Term] id: CHEBI:35782 name: diphosphate ions alt_id: CHEBI:35781 alt_id: CHEBI:14177 synonym: "PPi" RELATED [ChEBI:] synonym: "diphosphate" RELATED [IntEnz:] is_a: CHEBI:33461 [Term] id: CHEBI:33017 name: diphosphate(1-) synonym: "H3P2O7(-)" RELATED [IUPAC:] synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O7P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1/fH3O7P2/h1-2,4H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:185086 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:45212 relationship: is_conjugate_base_of CHEBI:29888 is_a: CHEBI:35782 [Term] id: CHEBI:45212 name: diphosphate(2-) alt_id: CHEBI:33018 alt_id: CHEBI:45208 synonym: "H2P2O7(2-)" RELATED [IUPAC:] synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PYROPHOSPHATE 2-" RELATED [MSDchem:] synonym: "H2O7P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2/fH2O7P2/h1,4H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:185085 "Gmelin Registry Number" xref: MSDchem:POP "MSDchem" relationship: is_conjugate_base_of CHEBI:33017 relationship: is_conjugate_acid_of CHEBI:33019 is_a: CHEBI:35782 [Term] id: CHEBI:33019 name: diphosphate(3-) synonym: "HP2O7(3-)" RELATED [IUPAC:] synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO7P2" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3/fHO7P2/h1H/q-3" RELATED InChI [ChEBI:] xref: Beilstein:185088 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:45212 relationship: is_conjugate_acid_of CHEBI:18361 is_a: CHEBI:35782 [Term] id: CHEBI:18361 name: diphosphate(4-) alt_id: CHEBI:42009 alt_id: CHEBI:13420 synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphat" RELATED [ChEBI:] synonym: "Diphosphate" RELATED [KEGG COMPOUND:] synonym: "P2O7(4-)" RELATED [IUPAC:] synonym: "PPi" RELATED [KEGG COMPOUND:] synonym: "Pyrophosphat" RELATED [ChEBI:] synonym: "Pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "[O3POPO3](4-)" RELATED [IUPAC:] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrophosphate ion" RELATED [ChemIDplus:] synonym: "DIPHOSPHATE" RELATED [MSDchem:] synonym: "O7P2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4" RELATED InChI [ChEBI:] xref: ChemIDplus:14000-31-8 "CAS Registry Number" xref: Gmelin:26938 "Gmelin Registry Number" xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: MSDchem:DPO "MSDchem" relationship: is_conjugate_base_of CHEBI:33019 is_a: CHEBI:35782 [Term] id: CHEBI:26045 name: phosphite ions is_a: CHEBI:33461 [Term] id: CHEBI:45064 name: phosphite(3-) alt_id: CHEBI:45060 alt_id: CHEBI:29197 synonym: "PHOSPHITE ION" RELATED [MSDchem:] synonym: "PO3(3-)" RELATED [IUPAC:] synonym: "Phosphit" RELATED [ChEBI:] synonym: "[PO3](3-)" RELATED [IUPAC:] synonym: "phosphite" RELATED [IUPAC:] synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O3P/c1-4(2)3/q-3" RELATED InChI [ChEBI:] xref: MSDchem:PO3 "MSDchem" xref: Gmelin:68617 "Gmelin Registry Number" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:29259 [Term] id: CHEBI:29258 name: dihydrogenphosphite synonym: "H2PO3(-)" RELATED [IUPAC:] synonym: "[PO(OH)2] (-)" RELATED [IUPAC:] synonym: "dihydrogen phosphite" RELATED [ChEBI:] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:558293 "Gmelin Registry Number" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:36361 relationship: is_conjugate_acid_of CHEBI:29259 [Term] id: CHEBI:29930 name: trioxidophosphate(.2-) synonym: "PO3(.2-)" RELATED [IUPAC:] synonym: "[PO3](.2-)" RELATED [ChEBI:] synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O]P([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O3P/c1-4(2)3/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:29258 is_a: CHEBI:36876 [Term] id: CHEBI:29259 name: hydrogenphosphite synonym: "HPO3(2-)" RELATED [IUPAC:] synonym: "[PO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen phosphite" RELATED [IUPAC:] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:323302 "Gmelin Registry Number" is_a: CHEBI:26045 relationship: is_conjugate_base_of CHEBI:29258 relationship: is_conjugate_acid_of CHEBI:45064 [Term] id: CHEBI:29927 name: hydroxidodioxidophosphate(.1-) synonym: "HOPO2(.-)" RELATED [IUPAC:] synonym: "[PO2(OH)](.-)" RELATED [IUPAC:] synonym: "hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:26045 is_a: CHEBI:36876 [Term] id: CHEBI:30932 name: trioxidophosphate(1-) synonym: "PO3(-)" RELATED [IUPAC:] synonym: "[PO3](-)" RELATED [ChEBI:] synonym: "trioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3P/c1-4(2)3/h(H,1,2,3)/p-1/fO3P/q-1" RELATED InChI [ChEBI:] xref: Gmelin:81832 "Gmelin Registry Number" is_a: CHEBI:33461 [Term] id: CHEBI:29926 name: hydroxidooxidophosphate(.1-) synonym: "HOPO(.-)" RELATED [IUPAC:] synonym: "[PO(OH)](.-)" RELATED [IUPAC:] synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "O[P][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2P/c1-3-2/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2220649 "Gmelin Registry Number" is_a: CHEBI:33461 is_a: CHEBI:36876 [Term] id: CHEBI:44951 name: dioxidophosphate(1-) alt_id: CHEBI:36362 alt_id: CHEBI:44950 synonym: "PO2(-)" RELATED [IUPAC:] synonym: "[PO2](-)" RELATED [ChEBI:] synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "HYPOPHOSPHITE" RELATED [MSDchem:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "[O-]P=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/p-1/fO2P/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:20499-58-5 "CAS Registry Number" xref: MSDchem:PO2 "MSDchem" is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:36363 [Term] id: CHEBI:29928 name: (dioxido)hydroxidodioxidophosphate(.1-) synonym: "(dioxido)hydroxidodioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOPO4(.-)" RELATED [IUPAC:] synonym: "[PO2(OH)(OO)](.-)" RELATED [IUPAC:] synonym: "HO5P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O-])(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1/fHO5P/h2H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1241923 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:33461 relationship: is_conjugate_acid_of CHEBI:29933 [Term] id: CHEBI:29933 name: (dioxido)trioxidophosphate(.2-) synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "PO5(.2-)" RELATED [IUPAC:] synonym: "[PO3(OO)](.2-)" RELATED [ChEBI:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2/fO5P/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1242420 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:33461 relationship: is_conjugate_base_of CHEBI:29928 [Term] id: CHEBI:29285 name: peroxydiphosphate synonym: "mu-peroxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3POOPO3](4-)" RELATED [IUPAC:] synonym: "[P2O8](4-)" RELATED [IUPAC:] synonym: "peroxydiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O8P2" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(=O)OOP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO8P2/q-4" RELATED InChI [ChEBI:] is_a: CHEBI:33461 [Term] id: CHEBI:16144 name: selenophosphate alt_id: CHEBI:15078 alt_id: CHEBI:9101 synonym: "[PO3Se](3-)" RELATED [IUPAC:] synonym: "trioxidoselenidophosphate(3-)" RELATED [IUPAC:] synonym: "selenophosphate" EXACT [IntEnz:] synonym: "Selenophosphate" EXACT [KEGG COMPOUND:] synonym: "O3PSe" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])([O-])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3/fO3PSe/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05172 "KEGG COMPOUND" is_a: CHEBI:33461 [Term] id: CHEBI:15266 name: triphosphate ions synonym: "Triphosphat" RELATED [ChEBI:] synonym: "triphosphate" RELATED [IntEnz:] is_a: CHEBI:33461 [Term] id: CHEBI:48313 name: triphosphate(1-) synonym: "H4P3O10(-)" RELATED [IUPAC:] synonym: "tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1/fH4O10P3/h1-2,4,7H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2467334 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:39949 relationship: is_conjugate_acid_of CHEBI:48314 [Term] id: CHEBI:48314 name: triphosphate(2-) synonym: "H3P3O10(2-)" RELATED [IUPAC:] synonym: "trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O10P3" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2/fH3O10P3/h1,4,7H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1007259 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_acid_of CHEBI:48315 relationship: is_conjugate_base_of CHEBI:48313 [Term] id: CHEBI:48315 name: triphosphate(3-) synonym: "H2P3O10(3-)" RELATED [IUPAC:] synonym: "dihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O10P3" RELATED FORMULA [ChEBI:] synonym: "OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-3/fH2O10P3/h1,4H/q-3" RELATED InChI [ChEBI:] xref: Gmelin:330457 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_base_of CHEBI:48314 relationship: is_conjugate_acid_of CHEBI:48316 [Term] id: CHEBI:48316 name: triphosphate(4-) synonym: "HP3O10(4-)" RELATED [IUPAC:] synonym: "hydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO10P3" RELATED FORMULA [ChEBI:] synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4/fHO10P3/h7H/q-4" RELATED InChI [ChEBI:] xref: Gmelin:365536 "Gmelin Registry Number" is_a: CHEBI:15266 relationship: is_conjugate_acid_of CHEBI:18036 relationship: is_conjugate_base_of CHEBI:48315 [Term] id: CHEBI:35776 name: arsenic oxoanions synonym: "arsenic oxoanion" RELATED [ChEBI:] synonym: "oxoanions of arsenic" RELATED [ChEBI:] is_a: CHEBI:22632 is_a: CHEBI:33459 [Term] id: CHEBI:29845 name: arsinite synonym: "AsH2O(-)" RELATED [IUPAC:] synonym: "[AsH2O](-)" RELATED [ChEBI:] synonym: "arsinite" EXACT [IUPAC:] synonym: "dihydridooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2O/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29844 [Term] id: CHEBI:22629 name: arsenate ions synonym: "arsenate" RELATED [ChEBI:] synonym: "arsenate anions" RELATED [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:29125 name: arsenate(3-) alt_id: CHEBI:2844 alt_id: CHEBI:13856 synonym: "ARSENATE" RELATED [MSDchem:] synonym: "AsO4(3-)" RELATED [IUPAC:] synonym: "[AsO4](3-)" RELATED [IUPAC:] synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenate" RELATED [KEGG COMPOUND:] synonym: "Arsenate ion" RELATED [KEGG COMPOUND:] synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenate" RELATED [IntEnz:] synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3/fAsO4/q-3" RELATED InChI [ChEBI:] xref: ChemIDplus:15584-04-0 "CAS Registry Number" xref: Gmelin:2291 "Gmelin Registry Number" xref: MSDchem:ART "MSDchem" xref: UM-BBD:c0540 "UM-BBD compID" xref: KEGG COMPOUND:15584-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C11215 "KEGG COMPOUND" is_a: CHEBI:22629 relationship: is_conjugate_base_of CHEBI:48597 [Term] id: CHEBI:48597 name: arsenate(2-) synonym: "HAsO4(2-)" RELATED [IUPAC:] synonym: "[AsO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO4" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2/fAsHO4/h2H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:2292 "Gmelin Registry Number" is_a: CHEBI:22629 relationship: is_conjugate_acid_of CHEBI:29125 relationship: is_conjugate_base_of CHEBI:48600 [Term] id: CHEBI:48440 name: arsonato group synonym: "((-)O)2As(O)-" RELATED [IUPAC:] synonym: "arsonato" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:48597 [Term] id: CHEBI:48600 name: arsenate(1-) synonym: "H2AsO4(-)" RELATED [IUPAC:] synonym: "[AsO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O4" RELATED FORMULA [ChEBI:] synonym: "O[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1/fAsH2O4/h2-3H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2293 "Gmelin Registry Number" is_a: CHEBI:22629 relationship: is_conjugate_acid_of CHEBI:48597 relationship: is_conjugate_base_of CHEBI:18231 [Term] id: CHEBI:29754 name: arsonate synonym: "[AsHO3](2-)" RELATED [IUPAC:] synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO3" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:33410 name: arsonite(1-) synonym: "[AsHO(OH)](-)" RELATED [IUPAC:] synonym: "hydridohydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2O2/c2-1-3/h1-2H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_acid_of CHEBI:29753 relationship: is_conjugate_base_of CHEBI:29847 [Term] id: CHEBI:29753 name: arsonite(2-) synonym: "[AsHO2](2-)" RELATED [IUPAC:] synonym: "arsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsHO2/c2-1-3/h1H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:33410 [Term] id: CHEBI:14597 name: methylarsonite synonym: "[As(CH3)O2](2-)" RELATED [ChEBI:] synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:] synonym: "methylarsonite" EXACT [IntEnz:] synonym: "CH3AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3AsO2/c1-2(3)4/h1H3/q-2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29753 relationship: is_conjugate_base_of CHEBI:17826 [Term] id: CHEBI:22633 name: arsenite ions synonym: "arsenite anions" RELATED [ChEBI:] is_a: CHEBI:35776 [Term] id: CHEBI:29866 name: arsenite(3-) alt_id: CHEBI:13857 alt_id: CHEBI:2846 synonym: "ARSENITE" RELATED [MSDchem:] synonym: "AsO3(3-)" RELATED [IUPAC:] synonym: "[AsO3](3-)" RELATED [IUPAC:] synonym: "arsenite" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenite" RELATED [IntEnz:] synonym: "arsorite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenite" RELATED [KEGG COMPOUND:] synonym: "AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] xref: Gmelin:25868 "Gmelin Registry Number" xref: MSDchem:AST "MSDchem" xref: ChemIDplus:15502-74-6 "CAS Registry Number" xref: KEGG COMPOUND:15502-74-6 "CAS Registry Number" xref: KEGG COMPOUND:C06697 "KEGG COMPOUND" is_a: CHEBI:22633 relationship: is_conjugate_base_of CHEBI:29243 [Term] id: CHEBI:29243 name: arsenite(2-) synonym: "HAsO3(2-)" RELATED [ChEBI:] synonym: "[AsO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen arsenite" RELATED [IUPAC:] synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsHO3" RELATED FORMULA [ChEBI:] synonym: "O[As]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:22633 relationship: is_conjugate_acid_of CHEBI:29866 relationship: is_conjugate_base_of CHEBI:29242 [Term] id: CHEBI:29242 name: arsenite(1-) synonym: "H2AsO3(-)" RELATED [ChEBI:] synonym: "[AsO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen arsenite" RELATED [IUPAC:] synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:22633 relationship: is_conjugate_acid_of CHEBI:29243 relationship: is_conjugate_base_of CHEBI:49900 [Term] id: CHEBI:29846 name: arsinate synonym: "AsH2O2(-)" RELATED [IUPAC:] synonym: "[AsH2(O)2](-)" RELATED [ChEBI:] synonym: "arsinate" EXACT [IUPAC:] synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2O2" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1/fAsH2O2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35776 relationship: is_conjugate_base_of CHEBI:29840 [Term] id: CHEBI:16223 name: dimethylarsinate alt_id: CHEBI:48763 alt_id: CHEBI:14171 alt_id: CHEBI:23807 alt_id: CHEBI:4619 synonym: "Kakodylat" RELATED [ChEBI:] synonym: "Me2AsO2(-)" RELATED [ChEBI:] synonym: "[As(CH3)2O2](-)" RELATED [ChEBI:] synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:] synonym: "CACODYLATE ION" RELATED [MSDchem:] synonym: "dimethylarsinate" EXACT [IntEnz:] synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:] synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1/fC2H6AsO2/q-1" RELATED InChI [ChEBI:] xref: MSDchem:CAC "MSDchem" xref: UM-BBD:c0753 "UM-BBD compID" xref: KEGG COMPOUND:C07308 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29846 relationship: is_conjugate_base_of CHEBI:48765 is_a: CHEBI:23808 [Term] id: CHEBI:36921 name: antimony oxoanions synonym: "antimony oxoanion" RELATED [ChEBI:] synonym: "oxoanions of antimony" RELATED [ChEBI:] is_a: CHEBI:33459 is_a: CHEBI:50007 [Term] id: CHEBI:30295 name: antimonate(3-) synonym: "SbO4(3-)" RELATED [IUPAC:] synonym: "[SbO4](3-)" RELATED [IUPAC:] synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4O.Sb/q;3*-1;" RELATED InChI [ChEBI:] xref: Gmelin:25932 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_base_of CHEBI:36924 [Term] id: CHEBI:30297 name: antimonite synonym: "SbO3(3-)" RELATED [IUPAC:] synonym: "[SbO3](3-)" RELATED [ChEBI:] synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Sb" RELATED FORMULA [ChEBI:] synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3O.Sb/q3*-1;" RELATED InChI [ChEBI:] is_a: CHEBI:36921 [Term] id: CHEBI:36924 name: antimonate(2-) synonym: "HSbO4(2-)" RELATED [IUPAC:] synonym: "[SbO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.Sb/h1h;;;;/q-1;;3m" RELATED InChI [ChEBI:] xref: Gmelin:323700 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_acid_of CHEBI:30295 relationship: is_conjugate_base_of CHEBI:36923 [Term] id: CHEBI:36923 name: antimonate(1-) synonym: "H2SbO4(-)" RELATED [IUPAC:] synonym: "[SbO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidoantimonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.Sb/h2*1h;;;/q2*-1;;2m" RELATED InChI [ChEBI:] xref: Gmelin:323701 "Gmelin Registry Number" is_a: CHEBI:36921 relationship: is_conjugate_acid_of CHEBI:36924 relationship: is_conjugate_base_of CHEBI:30294 [Term] id: CHEBI:33485 name: chalcogen oxoanions synonym: "chalcogen oxoanion" RELATED [ChEBI:] is_a: CHEBI:33304 is_a: CHEBI:35406 [Term] id: CHEBI:33482 name: sulfur oxoanions synonym: "oxoanions of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoanion" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:33485 [Term] id: CHEBI:15987 name: trithionate(2-) alt_id: CHEBI:27152 alt_id: CHEBI:15267 alt_id: CHEBI:9749 alt_id: CHEBI:11095 synonym: "(O(3)S.S.SO(3))(2-)" RELATED [UniProt:] synonym: "2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Trithionat" RELATED [ChEBI:] synonym: "[O3SSSO3](2-)" RELATED [IUPAC:] synonym: "[S3O6](2-)" RELATED [IUPAC:] synonym: "trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "trithionate" RELATED [IntEnz:] synonym: "(O3S.S.SO3)2-" RELATED [KEGG COMPOUND:] synonym: "Trithionate" RELATED [KEGG COMPOUND:] synonym: "O6S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-]S(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S3/q-2" RELATED InChI [ChEBI:] xref: Gmelin:142337 "Gmelin Registry Number" xref: ChemIDplus:15579-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C01861 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33483 is_a: CHEBI:48154 [Term] id: CHEBI:33483 name: trithionate(1-) synonym: "[HS3O6](-)" RELATED [ChEBI:] synonym: "[O3SSS(O)2(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO6S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S3/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1746128 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:15987 relationship: is_conjugate_base_of CHEBI:29210 [Term] id: CHEBI:16189 name: sulfate alt_id: CHEBI:45687 alt_id: CHEBI:9335 alt_id: CHEBI:15135 synonym: "SO4(2-)" RELATED [IUPAC:] synonym: "[SO4](2-)" RELATED [IUPAC:] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphate" RELATED [ChEBI:] synonym: "sulphate ion" RELATED [ChEBI:] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFATE ION" RELATED [MSDchem:] synonym: "Sulfate" EXACT [KEGG COMPOUND:] synonym: "sulfate" EXACT [IntEnz:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4S/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14808-79-8 "CAS Registry Number" xref: Gmelin:2120 "Gmelin Registry Number" xref: Beilstein:3648446 "Beilstein Registry Number" xref: MSDchem:SO4 "MSDchem" xref: KEGG COMPOUND:C00059 "KEGG COMPOUND" relationship: is_part_of CHEBI:23414 is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:45696 is_a: CHEBI:48154 [Term] id: CHEBI:45696 name: hydrogensulfate alt_id: CHEBI:45693 alt_id: CHEBI:29199 synonym: "HYDROGEN SULFATE" RELATED [MSDchem:] synonym: "HSO4(-)" RELATED [IUPAC:] synonym: "[SO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensulfate" EXACT [IUPAC:] synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1" RELATED InChI [ChEBI:] xref: MSDchem:SOH "MSDchem" xref: Gmelin:2121 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:16189 relationship: is_conjugate_base_of CHEBI:26836 [Term] id: CHEBI:17359 name: sulfite alt_id: CHEBI:45548 alt_id: CHEBI:15139 synonym: "SO3(2-)" RELATED [IUPAC:] synonym: "[SO3](2-)" RELATED [IUPAC:] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphite" RELATED [ChEBI:] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFITE ION" RELATED [MSDchem:] synonym: "sulfite" EXACT [IntEnz:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2/fO3S/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14265-45-3 "CAS Registry Number" xref: Gmelin:1449 "Gmelin Registry Number" xref: MSDchem:SO3 "MSDchem" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:17137 is_a: CHEBI:48154 [Term] id: CHEBI:17137 name: hydrogensulfite alt_id: CHEBI:5598 alt_id: CHEBI:13367 synonym: "HSO(3)(-)" RELATED [UniProt:] synonym: "HSO3(-)" RELATED [IUPAC:] synonym: "[SO2(OH)](-)" RELATED [IUPAC:] synonym: "bisulfite" RELATED [ChemIDplus:] synonym: "bisulphite" RELATED [ChemIDplus:] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus:] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrosulfite anion" RELATED [ChemIDplus:] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "HSO3-" RELATED [KEGG COMPOUND:] synonym: "Hydrogen sulfite" RELATED [KEGG COMPOUND:] synonym: "HSO3(-)" RELATED [IntEnz:] synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3S/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1455 "Gmelin Registry Number" xref: ChemIDplus:15181-46-1 "CAS Registry Number" xref: KEGG COMPOUND:15181-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C11481 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:17359 relationship: is_conjugate_base_of CHEBI:48854 relationship: is_part_of CHEBI:26709 [Term] id: CHEBI:45163 name: disulfate(2-) alt_id: CHEBI:45160 alt_id: CHEBI:29212 synonym: "PYROSULFATE" RELATED [MSDchem:] synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SOSO3](2-)" RELATED [IUPAC:] synonym: "[S2O7](2-)" RELATED [IUPAC:] synonym: "disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfate ion" RELATED [ChemIDplus:] synonym: "O7S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO7S2/q-2" RELATED InChI [ChEBI:] xref: MSDchem:PSL "MSDchem" xref: ChemIDplus:16057-15-1 "CAS Registry Number" is_a: CHEBI:48154 is_a: CHEBI:33482 [Term] id: CHEBI:26936 name: tetrathionate ions is_a: CHEBI:33482 [Term] id: CHEBI:33113 name: tetrathionate(1-) synonym: "3-hydroxytrisulfane-1-sulfonate 3,3-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetrathionate" RELATED [IUPAC:] synonym: "HO6S4" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S4/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327222 "Gmelin Registry Number" is_a: CHEBI:26936 relationship: is_conjugate_base_of CHEBI:16853 relationship: is_conjugate_acid_of CHEBI:15226 [Term] id: CHEBI:15226 name: tetrathionate(2-) synonym: "2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrathionat" RELATED [ChEBI:] synonym: "Tetrathionate" RELATED [KEGG COMPOUND:] synonym: "[O3SSSSO3](2-)" RELATED [IUPAC:] synonym: "[S4O6](2-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrathionate" RELATED [IUPAC:] synonym: "tetrathionate" RELATED [IntEnz:] synonym: "tetrathionate ion(2-)" RELATED [ChemIDplus:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S4/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:15536-54-6 "CAS Registry Number" xref: Gmelin:3301 "Gmelin Registry Number" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" is_a: CHEBI:26936 relationship: is_conjugate_base_of CHEBI:33113 is_a: CHEBI:48154 [Term] id: CHEBI:29404 name: tetrathionate(.3-) synonym: "[O3SSSSO3](.3-)" RELATED [IUPAC:] synonym: "[S4O6](.3-)" RELATED [IUPAC:] synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O6S4" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1/fO6S4/q-3" RELATED InChI [ChEBI:] xref: Gmelin:464568 "Gmelin Registry Number" is_a: CHEBI:26936 is_a: CHEBI:48154 [Term] id: CHEBI:29209 name: dithionate(2-) synonym: "2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SSO3](2-)" RELATED [IUPAC:] synonym: "[S2O6](2-)" RELATED [IUPAC:] synonym: "bis(trioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14781-81-8 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33486 is_a: CHEBI:48154 [Term] id: CHEBI:33486 name: dithionate(1-) synonym: "HS2O6(-)" RELATED [IUPAC:] synonym: "hydrogen dithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO6S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29209 relationship: is_conjugate_base_of CHEBI:29208 [Term] id: CHEBI:42160 name: dithionite(2-) alt_id: CHEBI:29206 alt_id: CHEBI:42154 synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dithionit" RELATED [ChEBI:] synonym: "[O2SSO2](2-)" RELATED [IUPAC:] synonym: "[S2O4](2-)" RELATED [IUPAC:] synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "DITHIONITE" RELATED [MSDchem:] synonym: "O4S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2/fO4S2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14844-07-6 "CAS Registry Number" xref: Gmelin:2516 "Gmelin Registry Number" xref: MSDchem:DTN "MSDchem" is_a: CHEBI:48154 is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33487 [Term] id: CHEBI:33487 name: dithionite(1-) synonym: "HS2O4(-)" RELATED [ChEBI:] synonym: "[(HO)(O)SSO2](-)" RELATED [ChEBI:] synonym: "hydrogen dithionite" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1/fHO4S2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:42160 relationship: is_conjugate_base_of CHEBI:29253 [Term] id: CHEBI:9341 name: sulfinate synonym: "SHO2(-)" RELATED [IUPAC:] synonym: "Sulfinate" EXACT [KEGG COMPOUND:] synonym: "[SHO2](-)" RELATED [IUPAC:] synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/p-1/fHO2S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239616 "Gmelin Registry Number" xref: KEGG COMPOUND:C01615 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29213 [Term] id: CHEBI:37785 name: organosulfinates is_a: CHEBI:37784 relationship: has_functional_parent CHEBI:9341 [Term] id: CHEBI:38100 name: benzenesulfinate alt_id: CHEBI:22714 alt_id: CHEBI:32405 synonym: "[O-]S(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1/fC6H5O2S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37785 relationship: is_conjugate_base_of CHEBI:32404 [Term] id: CHEBI:18218 name: 2'-hydroxybiphenyl-2-sulfinate alt_id: CHEBI:11462 alt_id: CHEBI:19409 synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-hydroxyphenyl)benzenesulfinate" RELATED [IntEnz:] synonym: "C12H9O3S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1-c2ccccc2S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1/fC12H9O3S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8843408 "Beilstein Registry Number" xref: ChEBI:c0060 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:44576 is_a: CHEBI:37785 is_a: CHEBI:24681 [Term] id: CHEBI:22319 name: alkanesulfinates is_a: CHEBI:35703 is_a: CHEBI:37785 [Term] id: CHEBI:29288 name: peroxysulfate(2-) synonym: "[SO3(OO)](2-)" RELATED [IUPAC:] synonym: "[SO5](2-)" RELATED [IUPAC:] synonym: "peroxymonosulfate" RELATED [ChemIDplus:] synonym: "peroxysulfate" RELATED [IUPAC:] synonym: "sulfuroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5S" RELATED FORMULA [ChEBI:] synonym: "[O-]OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2/fO5S/h1h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:101038 "Gmelin Registry Number" xref: ChemIDplus:22047-43-4 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33523 is_a: CHEBI:48154 [Term] id: CHEBI:33523 name: peroxysulfate(1-) synonym: "HSO5(-)" RELATED [IUPAC:] synonym: "hydrogen peroxysulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29288 relationship: is_conjugate_base_of CHEBI:29286 [Term] id: CHEBI:33524 name: hydroxidodioxidoperoxidosulfate(1-) synonym: "[SO2(OH)(OO)](-)" RELATED [IUPAC:] synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfodioxidanide" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/h1h,2H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:49627 "Gmelin Registry Number" is_a: CHEBI:33523 relationship: is_tautomer_of CHEBI:33525 [Term] id: CHEBI:33525 name: (dioxidanido)trioxidosulfate(1-) synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[SO3(OOH)](-)" RELATED [IUPAC:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:49626 "Gmelin Registry Number" is_a: CHEBI:33523 relationship: is_tautomer_of CHEBI:33524 [Term] id: CHEBI:29406 name: tetraoxidosulfate(.1-) synonym: "SO4 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "[SO4](.-)" RELATED [IUPAC:] synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1/fO4S/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12143-45-2 "CAS Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29407 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29405 name: trioxidosulfate(.1-) synonym: "[SO3](.-)" RELATED [IUPAC:] synonym: "trioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "[O]S([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3S/c1-4(2)3/h(H,1,2)/p-1/fO3S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33482 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29820 name: dioxidosulfate(.1-) synonym: "SO2(.-)" RELATED [IUPAC:] synonym: "[SO2](.-)" RELATED [ChEBI:] synonym: "dioxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2S/c1-3-2/h1H/p-1/fO2S/h1h/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12143-17-8 "CAS Registry Number" xref: Gmelin:25462 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29408 is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29821 name: dioxidosulfate(2-) synonym: "SO2(2-)" RELATED [IUPAC:] synonym: "[SO2](2-)" RELATED [ChEBI:] synonym: "dioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-2/fO2S/h1-2h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:164037 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33538 is_a: CHEBI:48154 [Term] id: CHEBI:33538 name: hydroxidooxidosulfate(1-) synonym: "(hydroxythio)oxidanide" RELATED [ChEBI:] synonym: "hydroxidooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]OS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-1/fHO2S/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323188 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29821 relationship: is_conjugate_base_of CHEBI:33536 [Term] id: CHEBI:16094 name: thiosulfate(2-) alt_id: CHEBI:45922 alt_id: CHEBI:9569 alt_id: CHEBI:15242 synonym: "S2O3(2-)" RELATED [IUPAC:] synonym: "[SO3S](2-)" RELATED [IUPAC:] synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus:] synonym: "thiosulphate" RELATED [ChemIDplus:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC:] synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hyposulfite" RELATED [KEGG COMPOUND:] synonym: "Thiosulfate" RELATED [KEGG COMPOUND:] synonym: "thiosulfate" RELATED [IntEnz:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14383-50-7 "CAS Registry Number" xref: Gmelin:2031 "Gmelin Registry Number" xref: KEGG COMPOUND:C00320 "KEGG COMPOUND" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:33541 is_a: CHEBI:48154 [Term] id: CHEBI:33541 name: thiosulfate(1-) synonym: "HS2O3(-)" RELATED [IUPAC:] synonym: "hydrogen thiosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:16094 relationship: is_conjugate_base_of CHEBI:33540 [Term] id: CHEBI:33542 name: trioxidosulfanidosulfate(1-) synonym: "[SO3(SH)](-)" RELATED [IUPAC:] synonym: "trioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "[H]SS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h4H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239829 "Gmelin Registry Number" is_a: CHEBI:33541 relationship: is_tautomer_of CHEBI:33539 [Term] id: CHEBI:33539 name: hydroxidodioxidosulfidosulfate(1-) synonym: "[SO2(OH)S](-)" RELATED [IUPAC:] synonym: "hydroxidodioxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239830 "Gmelin Registry Number" is_a: CHEBI:33541 relationship: is_tautomer_of CHEBI:33542 relationship: is_conjugate_base_of CHEBI:5587 [Term] id: CHEBI:33543 name: sulfonate synonym: "SHO3(-)" RELATED [IUPAC:] synonym: "[SHO3](-)" RELATED [IUPAC:] synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] synonym: "[H]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1/fHO3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:971569 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29214 [Term] id: CHEBI:45536 name: sulfonato group alt_id: CHEBI:29921 alt_id: CHEBI:45532 synonym: "-S(O)2(O(-))" RELATED [IUPAC:] synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:] synonym: "SULFONATE GROUP" RELATED [MSDchem:] synonym: "O3S" RELATED FORMULA [ChEBI:] xref: MSDchem:SFN "MSDchem" relationship: is_substituent_group_from CHEBI:33543 [Term] id: CHEBI:33554 name: organosulfonates relationship: has_functional_parent CHEBI:33543 is_a: CHEBI:33552 is_a: CHEBI:25696 [Term] id: CHEBI:22713 name: arenesulfonates is_a: CHEBI:33554 [Term] id: CHEBI:22493 name: aminobenzenesulfonates synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:22713 [Term] id: CHEBI:15942 name: 2-aminobenzenesulfonate alt_id: CHEBI:19466 alt_id: CHEBI:11520 synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminobenzenesulfonate" EXACT [IntEnz:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329530 "Gmelin Registry Number" xref: Beilstein:3906548 "Beilstein Registry Number" xref: ChEBI:C06333 "KEGG COMPOUND" xref: ChEBI:c0245 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:1015 is_a: CHEBI:22493 [Term] id: CHEBI:19963 name: 3-aminobenzenesulfonate synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "m-aminobenzenesulfonic acid" RELATED [ChEBI:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329525 "Gmelin Registry Number" xref: Beilstein:3906214 "Beilstein Registry Number" is_a: CHEBI:22493 relationship: is_conjugate_base_of CHEBI:27764 [Term] id: CHEBI:20313 name: 4-aminobenzenesulfonate synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:131013 "Gmelin Registry Number" xref: Beilstein:1876299 "Beilstein Registry Number" xref: ChEBI:c0551 "UM-BBD compID" is_a: CHEBI:22493 relationship: is_conjugate_base_of CHEBI:27500 [Term] id: CHEBI:27023 name: toluene-4-sulfonate synonym: "4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylbenzenesulfonic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "4-toluene sulfonate" RELATED [ChemIDplus:] synonym: "4-toluenesulfonate" RELATED [UM-BBD:] synonym: "p-toluene sulfonate" RELATED [ChemIDplus:] synonym: "p-toluenesulfonate" RELATED [UM-BBD:] synonym: "toluene-4-sulfonate" EXACT [UM-BBD:] synonym: "tosylate" RELATED [ChEBI:] synonym: "C7H7O3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1/fC7H7O3S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1569490 "Beilstein Registry Number" xref: ChemIDplus:16722-51-3 "CAS Registry Number" xref: Gmelin:327129 "Gmelin Registry Number" xref: UM-BBD:c0301 "UM-BBD compID" is_a: CHEBI:27024 is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:27849 [Term] id: CHEBI:11944 name: 4-(hydroxymethyl)benzenesulfonate synonym: "OCc1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1/fC7H7O4S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:18312 [Term] id: CHEBI:11987 name: 4-formylbenzenesulfonate synonym: "[H]C(=O)c1ccc(cc1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1/fC7H5O4S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:22713 relationship: is_conjugate_base_of CHEBI:18256 [Term] id: CHEBI:33564 name: dihydroxybenzenesulfonates is_a: CHEBI:22713 [Term] id: CHEBI:33565 name: 2,3-dihydroxybenzenesulfonate alt_id: CHEBI:20201 alt_id: CHEBI:11426 synonym: "3-sulfocatechol" RELATED [UM-BBD:] synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxybenzenesulfonate" EXACT [IntEnz:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1cccc(c1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C06336 "KEGG COMPOUND" xref: ChEBI:c0246 "UM-BBD compID" is_a: CHEBI:33564 relationship: is_conjugate_base_of CHEBI:27802 [Term] id: CHEBI:20478 name: 3,4-dihydroxybenzenesulfonate synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulfocatechol" RELATED [UM-BBD:] synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:] synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C06674 "KEGG COMPOUND" xref: ChEBI:c0427 "UM-BBD compID" is_a: CHEBI:33564 relationship: is_conjugate_base_of CHEBI:27758 [Term] id: CHEBI:18896 name: 1,2-dihydroxynaphthalene-6-sulfonate relationship: has_functional_parent CHEBI:17435 is_a: CHEBI:22713 [Term] id: CHEBI:33207 name: p-chloromercuribenzenesulfonate synonym: "4-chloromercuribenzenesulfonate" RELATED [ChEBI:] synonym: "chloro(4-sulfonatophenyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2/fC6H4O3S.Cl.Hg/h;1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:4025 "Gmelin Registry Number" is_a: CHEBI:22648 relationship: is_conjugate_base_of CHEBI:33206 is_a: CHEBI:22713 [Term] id: CHEBI:31695 name: indigocarmine is_a: CHEBI:22713 is_a: CHEBI:24828 [Term] id: CHEBI:32033 name: potassium 4-hydroxy-3-methoxybenzenesulfonate is_a: CHEBI:22713 [Term] id: CHEBI:38094 name: arenesulfonate esters is_a: CHEBI:22713 [Term] id: CHEBI:31991 name: phenolsulfonphthalein is_a: CHEBI:38087 is_a: CHEBI:33853 is_a: CHEBI:38088 is_a: CHEBI:38094 [Term] id: CHEBI:8657 name: pyrazolate is_a: CHEBI:38094 is_a: CHEBI:26410 [Term] id: CHEBI:32137 name: sodium 3-ethyl-7-isopropylazulene-1-sulfonate is_a: CHEBI:22713 is_a: CHEBI:38096 [Term] id: CHEBI:47274 name: 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate) is_a: CHEBI:38831 is_a: CHEBI:22713 is_a: CHEBI:37141 [Term] id: CHEBI:50012 name: 4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonate synonym: "2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H42N12O10S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/fC40H42N12O10S2/h41-44H/q-2" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:50011 relationship: is_conjugate_base_of CHEBI:50010 relationship: has_parent_hydride CHEBI:26775 is_a: CHEBI:22713 [Term] id: CHEBI:22318 name: alkanesulfonates is_a: CHEBI:35703 is_a: CHEBI:33554 [Term] id: CHEBI:32970 name: 2-aminoethanesulfonate synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:] synonym: "NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:3588289 "Beilstein Registry Number" is_a: CHEBI:22318 [Term] id: CHEBI:25223 name: methanesulfonate esters is_a: CHEBI:22318 is_a: CHEBI:48544 [Term] id: CHEBI:19508 name: 2-chloroethyl methanesulfonate is_a: CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:36683 [Term] id: CHEBI:19579 name: 2-fluoroethyl methanesulfonate is_a: CHEBI:22333 is_a: CHEBI:25223 is_a: CHEBI:37143 [Term] id: CHEBI:23994 name: ethyl methanesulfonate is_a: CHEBI:25223 is_a: CHEBI:22333 [Term] id: CHEBI:25255 name: methyl methanesulfonate synonym: "CB1540" RELATED [ChEBI:] synonym: "MMS" RELATED [ChEBI:] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl mesylate" RELATED [ChemIDplus:] synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus:] synonym: "methyl methanesulfonate" EXACT [ChEBI:] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:] synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:66-27-3 "CAS Registry Number" is_a: CHEBI:25223 is_a: CHEBI:22333 [Term] id: CHEBI:28901 name: busulfan alt_id: CHEBI:3225 alt_id: CHEBI:18936 synonym: "1,4-Bis(methanesulfonoxy)butane" RELATED [ChemIDplus:] synonym: "1,4-Butanediol dimethanesulfonate" RELATED [ChemIDplus:] synonym: "1,4-Dimesyloxybutane" RELATED [ChemIDplus:] synonym: "1,4-Dimethanesulfonoxybutane" RELATED [ChemIDplus:] synonym: "Busulfan" EXACT [KEGG DRUG:] synonym: "Myleran (TN)" RELATED [KEGG DRUG:] synonym: "Tetramethylene bis(methanesulfonate)" RELATED [ChemIDplus:] synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1791786 "Beilstein Registry Number" xref: ChemIDplus:55-98-1 "CAS Registry Number" xref: KEGG DRUG:55-98-1 "CAS Registry Number" xref: KEGG DRUG:D00248 "KEGG DRUG" is_a: CHEBI:25223 is_a: CHEBI:22333 [Term] id: CHEBI:18935 name: hex-3-yne-2,5-diyl bis(methanesulfonate) is_a: CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:18934 name: hexane-2,5-diyl bis(methanesulfonate) is_a: CHEBI:22333 is_a: CHEBI:25223 [Term] id: CHEBI:1418 name: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate is_a: CHEBI:22318 relationship: has_functional_parent CHEBI:16359 [Term] id: CHEBI:4674 name: sodium docusate is_a: CHEBI:22318 is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:32913 name: hexadecane-1-sulfonate synonym: "cetylsulfonate" RELATED [ChEBI:] synonym: "hexadecane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H33O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/p-1/fC16H33O3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:245901 "Gmelin Registry Number" xref: Beilstein:3907310 "Beilstein Registry Number" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:43043 [Term] id: CHEBI:31696 name: indocyanine green synonym: "Cardio-Green" RELATED [ChemIDplus:] synonym: "Fox Green" RELATED [ChemIDplus:] synonym: "indocyanine green" EXACT [ChemIDplus:] synonym: "sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H47N2NaO6S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]C(C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)=C([H])C([H])=C([H])C4=[N+](CCCCS([O-])(=O)=O)c5ccc6ccccc6c5C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1/fC43H47N2O6S2.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:3599-32-4 "CAS Registry Number" xref: Beilstein:4115884 "Beilstein Registry Number" xref: KEGG DRUG:D01342 "KEGG DRUG" is_a: CHEBI:37960 is_a: CHEBI:38111 is_a: CHEBI:22318 [Term] id: CHEBI:25224 name: methanesulfonate synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonate" RELATED [UM-BBD:] synonym: "CH3O3S" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1/fCH3O3S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0347 "UM-BBD compID" is_a: CHEBI:22318 relationship: is_conjugate_base_of CHEBI:27376 [Term] id: CHEBI:38029 name: carbohydrate sulfonates is_a: CHEBI:33554 is_a: CHEBI:23008 [Term] id: CHEBI:18953 name: D-mannitol 1,6-bis(methanesulfonate) is_a: CHEBI:22333 is_a: CHEBI:38029 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:18954 name: L-mannitol 1,6-bis(methanesulfonate) is_a: CHEBI:22333 relationship: has_functional_parent CHEBI:38030 is_a: CHEBI:38029 [Term] id: CHEBI:15855 name: UDP-6-sulfoquinovose alt_id: CHEBI:9810 alt_id: CHEBI:13452 is_a: CHEBI:17297 relationship: has_functional_parent CHEBI:33980 is_a: CHEBI:38029 [Term] id: CHEBI:38035 name: hydroxylamine O-sulfonates is_a: CHEBI:33554 [Term] id: CHEBI:24401 name: glycosinolates synonym: "glycosinolate" RELATED [ChEBI:] is_a: CHEBI:26619 is_a: CHEBI:35275 is_a: CHEBI:38035 [Term] id: CHEBI:24279 name: glucosinolates def: "Water-soluble anionic substituted thioglucosides. Glucosinolates have a central C atom which is bonded via an S atom to a glycone group and via an N atom to a sulfonated oxime group, and which also carries a side-group." [] synonym: "glucosinolate" RELATED [ChEBI:] is_a: CHEBI:24401 [Term] id: CHEBI:24796 name: indolylmethylglucosinolates synonym: "indole glucosinolates" RELATED [ChEBI:] synonym: "indolyl glucosinolate" RELATED [ChEBI:] synonym: "indolylglucosinolate" RELATED [ChEBI:] synonym: "indolylmethyl glucosinolate" RELATED [ChEBI:] synonym: "indolylmethylglucosinolate" RELATED [ChEBI:] is_a: CHEBI:24279 [Term] id: CHEBI:29028 name: glucobrassicin alt_id: CHEBI:5398 alt_id: CHEBI:24815 synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-IMG" RELATED [ChemIDplus:] synonym: "3-Indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "3-Indolylmethylglucosinolate" RELATED [ChemIDplus:] synonym: "Glucobrassicin" EXACT [KEGG COMPOUND:] synonym: "C16H20N2O9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:4356-52-9 "CAS Registry Number" xref: Beilstein:504069 "Beilstein Registry Number" xref: KEGG COMPOUND:C05837 "KEGG COMPOUND" is_a: CHEBI:24796 is_a: CHEBI:24821 [Term] id: CHEBI:27842 name: sulfoglucobrassicin alt_id: CHEBI:291 alt_id: CHEBI:18639 synonym: "1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "glucobrassicin-1-sulfonate" RELATED [ChEBI:] synonym: "(N-Sulfoindol-3-yl)methylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "C16H20N2O12S3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2cn(OS(O)(=O)=O)c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O13S3/c19-7-11-13(20)14(21)15(22)16(29-11)32-12(17-30-33(23,24)25)5-8-6-18(31-34(26,27)28)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1/f/h23,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:29702-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C08428 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 [Term] id: CHEBI:27506 name: neoglucobrassicin alt_id: CHEBI:25494 alt_id: CHEBI:7503 synonym: "1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methoxy-3-indolylmethyl glucosinolate" RELATED [ChemIDplus:] synonym: "1-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "MIMG" RELATED [ChemIDplus:] synonym: "1-Methoxy-3-indolylmethylglucosinolate" RELATED [KEGG COMPOUND:] synonym: "Neoglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:504892 "Beilstein Registry Number" xref: ChemIDplus:5187-84-8 "CAS Registry Number" xref: KEGG COMPOUND:5187-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C08424 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 [Term] id: CHEBI:1865 name: 4-hydroxyglucobrassicin synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-hydroxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "C16H20N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:8172243 "Beilstein Registry Number" xref: KEGG COMPOUND:83327-20-2 "CAS Registry Number" xref: KEGG COMPOUND:C08422 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 [Term] id: CHEBI:1890 name: 4-methoxyglucobrassicin synonym: "1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:] synonym: "4-methoxy-3-indolylmethylglucosinolate" RELATED [ChEBI:] synonym: "4-methoxyindol-3-ylmethylglucosinolate" RELATED [ChEBI:] synonym: "C17H22N2O10S2" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:8172830 "Beilstein Registry Number" xref: KEGG COMPOUND:83327-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C08423 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29028 [Term] id: CHEBI:36445 name: alkylglucosinolates is_a: CHEBI:24279 [Term] id: CHEBI:5399 name: glucocapparin synonym: "1-S-[N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucocapparin" EXACT [KEGG COMPOUND:] synonym: "C8H14NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/t4-,5-,6+,7-,8+/m1/s1/fC8H14NO9S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:497-77-8 "CAS Registry Number" xref: KEGG COMPOUND:C08404 "KEGG COMPOUND" is_a: CHEBI:36445 [Term] id: CHEBI:5414 name: glucoputranjivin synonym: "1-S-[2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylethylglucosinolate" RELATED [ChEBI:] synonym: "Glucoputranjivin" EXACT [KEGG COMPOUND:] synonym: "isopropylglucosinolate" RELATED [ChEBI:] synonym: "propan-2-ylglucosinolate" RELATED [ChEBI:] synonym: "C10H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1/fC10H18NO9S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18432-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C08418 "KEGG COMPOUND" is_a: CHEBI:36445 [Term] id: CHEBI:36446 name: propylglucosinolate synonym: "1-S-[N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H18NO9S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5407 name: glucoiberverin synonym: "1-S-[4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropylglucosinolate" RELATED [ChEBI:] synonym: "Glucoiberverin" EXACT [KEGG COMPOUND:] synonym: "C11H20NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26888-03-9 "CAS Registry Number" xref: Beilstein:6749077 "Beilstein Registry Number" xref: Beilstein:7726720 "Beilstein Registry Number" xref: KEGG COMPOUND:C08412 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 [Term] id: CHEBI:5406 name: glucoiberin synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylsulfinylpropylglucosinolate" RELATED [ChEBI:] synonym: "Glucoiberin" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)" RELATED [KEGG COMPOUND:] synonym: "C11H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1/fC11H20NO10S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:554-88-1 "CAS Registry Number" xref: Beilstein:6753605 "Beilstein Registry Number" xref: KEGG COMPOUND:C08411 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 is_a: CHEBI:35813 [Term] id: CHEBI:5400 name: glucocheirolin synonym: "1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "Glucocheirolin" EXACT [KEGG COMPOUND:] synonym: "CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO11S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15592-36-6 "CAS Registry Number" xref: Beilstein:5664221 "Beilstein Registry Number" xref: KEGG COMPOUND:C08405 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36446 is_a: CHEBI:35850 [Term] id: CHEBI:5402 name: glucocochlearin synonym: "1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "sec-butylglucosinolate" RELATED [ChEBI:] synonym: "Glucocochlearin" EXACT [KEGG COMPOUND:] synonym: "C11H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t5?,6-,7-,8+,9-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:499-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08407 "KEGG COMPOUND" is_a: CHEBI:36445 [Term] id: CHEBI:36447 name: isobutylglucosinolate synonym: "1-S-[3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5403 name: glucoconringiin synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylpropylglucosinolate" RELATED [ChEBI:] synonym: "Glucoconringiin" EXACT [KEGG COMPOUND:] synonym: "C11H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC11H20NO10S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28463-28-7 "CAS Registry Number" xref: KEGG COMPOUND:C08408 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36447 [Term] id: CHEBI:36448 name: butylglucosinolate synonym: "1-S-[N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H20NO9S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5404 name: glucoerucin synonym: "1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthiobutylglucosinolate" RELATED [ChEBI:] synonym: "Glucoerucin" EXACT [KEGG COMPOUND:] synonym: "C12H22NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:21973-56-8 "CAS Registry Number" xref: Beilstein:3916831 "Beilstein Registry Number" xref: Beilstein:7727878 "Beilstein Registry Number" xref: KEGG COMPOUND:C08409 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 [Term] id: CHEBI:5415 name: glucoraphanin synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsufinylbutyl glucosinolate" RELATED [ChEBI:] synonym: "4-methylsulfinylbutylglucosinolate" RELATED [ChEBI:] synonym: "Glucoraphanin" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)" RELATED [KEGG COMPOUND:] synonym: "C12H22NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1/fC12H22NO10S3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:21414-41-5 "CAS Registry Number" xref: KEGG COMPOUND:21414-41-5 "CAS Registry Number" xref: Beilstein:6754088 "Beilstein Registry Number" xref: KEGG COMPOUND:C08419 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:35813 [Term] id: CHEBI:5405 name: glucoerysolin synonym: "1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfonylbutylglucosinolate" RELATED [ChEBI:] synonym: "Glucoerysolin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-" RELATED [KEGG COMPOUND:] synonym: "C12H22NO11S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO11S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:22149-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C08410 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36448 is_a: CHEBI:35850 [Term] id: CHEBI:36449 name: 2-methylbutylglucosinolate synonym: "1-S-[3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5401 name: glucocleomin synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylbutylglucosinolate" RELATED [IUPAC:] synonym: "C12H22NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1/fC12H22NO10S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:36286-64-3 "CAS Registry Number" xref: KEGG COMPOUND:C08406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36449 [Term] id: CHEBI:36450 name: pentylglucosinolate synonym: "1-S-[N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22NO9S2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36445 [Term] id: CHEBI:5396 name: glucoberteroin synonym: "1-S-[6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:] synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" RELATED [KEGG COMPOUND:] synonym: "C13H24NO9S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/t8-,10-,11+,12-,13+/m1/s1/fC13H24NO9S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:29611-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C08401 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36450 [Term] id: CHEBI:5395 name: glucoalyssin synonym: "1-S-[6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoalyssin" EXACT [KEGG COMPOUND:] synonym: "beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)" RELATED [KEGG COMPOUND:] synonym: "C13H24NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1/fC13H24NO10S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:499-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C08400 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36450 is_a: CHEBI:35813 [Term] id: CHEBI:36451 name: alkenylglucosinolates is_a: CHEBI:24279 [Term] id: CHEBI:9162 name: sinigrin synonym: "1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinigrin" EXACT [KEGG COMPOUND:] synonym: "allylglucosinolate" RELATED [ChEBI:] synonym: "C10H16NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H16NO9S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1407048 "Beilstein Registry Number" xref: KEGG COMPOUND:3952-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C08427 "KEGG COMPOUND" is_a: CHEBI:36451 [Term] id: CHEBI:5411 name: gluconapin synonym: "1-S-[N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-butenylglucosinolate" RELATED [ChEBI:] synonym: "Gluconapin" EXACT [KEGG COMPOUND:] synonym: "but-3-enylglucosinolate" RELATED [ChEBI:] synonym: "C11H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1/fC11H18NO9S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19041-09-9 "CAS Registry Number" xref: Beilstein:5157931 "Beilstein Registry Number" xref: KEGG COMPOUND:C08415 "KEGG COMPOUND" is_a: CHEBI:36451 [Term] id: CHEBI:5416 name: glucoraphenin synonym: "1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylsulfinyl-3-butenylglucosinolate" RELATED [ChEBI:] synonym: "4-methylsulfinylbut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "Glucoraphenin" EXACT [KEGG COMPOUND:] synonym: "C12H20NO10S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)C=CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25u/m1/s1/fC12H20NO10S3/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28463-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C08420 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5411 is_a: CHEBI:35813 [Term] id: CHEBI:47798 name: xi-progoitrin synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5?,6-,8-,9+,10-,11+/m1/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6773020 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:5411 [Term] id: CHEBI:8454 name: progoitrin synonym: "(R)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChemIDplus:] synonym: "(R)-2-hydroxybut-3-enylglucosinolate" RELATED [ChEBI:] synonym: "1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Progoitrin" EXACT [KEGG COMPOUND:] synonym: "C11H18NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3725711 "Beilstein Registry Number" xref: ChemIDplus:585-95-5 "CAS Registry Number" xref: KEGG COMPOUND:585-95-5 "CAS Registry Number" xref: Beilstein:6640047 "Beilstein Registry Number" xref: KEGG COMPOUND:C08425 "KEGG COMPOUND" is_a: CHEBI:47798 [Term] id: CHEBI:47797 name: epi-progoitrin synonym: "(S)-2-hydroxy-3-butenyl glucosinolate" RELATED [ChEBI:] synonym: "1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "epiprogoitrin" RELATED [ChemIDplus:] synonym: "C11H18NO10S2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](SC(C[C@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6-,8-,9+,10-,11+/m1/s1/fC11H18NO10S2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:19237-18-4 "CAS Registry Number" xref: Beilstein:6133031 "Beilstein Registry Number" is_a: CHEBI:47798 [Term] id: CHEBI:5397 name: glucobrassicanapin synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "pent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "C12H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H20NO9S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19041-10-2 "CAS Registry Number" xref: Beilstein:5161206 "Beilstein Registry Number" xref: KEGG COMPOUND:C08403 "KEGG COMPOUND" is_a: CHEBI:36451 [Term] id: CHEBI:5412 name: gluconapoleiferin synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-4-pentenylglucosinolate" RELATED [ChEBI:] synonym: "2-hydroxypent-4-enylglucosinolate" RELATED [ChEBI:] synonym: "Gluconapoleiferin" EXACT [KEGG COMPOUND:] synonym: "C12H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1/fC12H20NO10S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19764-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C08416 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5397 [Term] id: CHEBI:36452 name: aralkylglucosinolates is_a: CHEBI:24279 [Term] id: CHEBI:17127 name: glucotropeolin alt_id: CHEBI:14317 alt_id: CHEBI:5425 alt_id: CHEBI:24295 alt_id: CHEBI:22749 synonym: "1-S-[2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucotropaeolin" RELATED [KEGG COMPOUND:] synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:] synonym: "benzylglucosinolate" RELATED [ChEBI:] synonym: "C14H18NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1/fC14H18NO9S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1671233 "Beilstein Registry Number" xref: KEGG COMPOUND:499-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C02153 "KEGG COMPOUND" is_a: CHEBI:36452 [Term] id: CHEBI:5409 name: glucolimnanthin synonym: "1-S-[2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxybenzylglucosinolate" RELATED [ChEBI:] synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:] synonym: "C15H20NO10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1/fC15H20NO10S2/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:111810-95-8 "CAS Registry Number" xref: Beilstein:4044035 "Beilstein Registry Number" xref: KEGG COMPOUND:C08414 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 [Term] id: CHEBI:15911 name: desulfoglucotropeolin alt_id: CHEBI:23647 alt_id: CHEBI:14131 alt_id: CHEBI:4455 synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "desulfoglucotropeolin" EXACT [IntEnz:] synonym: "Desulfoglucotropeolin" EXACT [KEGG COMPOUND:] synonym: "C14H19NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/t9-,11-,12+,13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01069 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17127 [Term] id: CHEBI:5413 name: gluconasturtiin synonym: "1-S-[3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylethylglucosinolate" RELATED [ChEBI:] synonym: "Gluconasturtiin" EXACT [KEGG COMPOUND:] synonym: "phenethylglucosinolate" RELATED [ChEBI:] synonym: "C15H20NO9S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1/fC15H20NO9S2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3746836 "Beilstein Registry Number" xref: KEGG COMPOUND:499-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C08417 "KEGG COMPOUND" is_a: CHEBI:36452 [Term] id: CHEBI:31350 name: carbazochrome sodium sulfonate is_a: CHEBI:24828 is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:31349 [Term] id: CHEBI:37990 name: Cy3-bifunctional dye zwitterion synonym: "1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cy 3" RELATED [ChemIDplus:] synonym: "Cy3 dye" RELATED [ChemIDplus:] synonym: "cyanine dye 3" RELATED [ChemIDplus:] synonym: "C43H50N4O14S2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c3ccc(cc3C1(C)C)S([O-])(=O)=O)=C4N(CCCCCC(=O)ON5C(=O)CCC5=O)c6ccc(cc6C4(C)C)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/f/h54H" RELATED InChI [ChEBI:] xref: ChemIDplus:146397-20-8 "CAS Registry Number" xref: Beilstein:9983652 "Beilstein Registry Number" is_a: CHEBI:37987 relationship: is_conjugate_acid_of CHEBI:38046 is_a: CHEBI:33554 [Term] id: CHEBI:38045 name: Cy3-monofunctional dye(1-) synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c3ccc(cc3C1(C)C)S([O-])(=O)=O)=C4N(CC)c5ccc(cc5C4(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1/fC35H40N3O10S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37987 is_a: CHEBI:33554 [Term] id: CHEBI:38039 name: Cy5-bifunctional dye synonym: "[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c3ccc(cc3C1(C)C)S(O)(=O)=O)C=C([H])C4=[N+](CCCCCC(=O)ON5C(=O)CCC5=O)c6ccc(cc6C4(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)/f/h56H" RELATED InChI [ChEBI:] is_a: CHEBI:37989 is_a: CHEBI:33554 [Term] id: CHEBI:38047 name: Cy5-monofunctional dye(1-) synonym: "[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C=C([H])C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c5ccc(cc5C3(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1/fC37H42N3O10S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37989 is_a: CHEBI:33554 [Term] id: CHEBI:38088 name: sultones def: "Intramolecular cyclic esters of hydroxy sulfonic acids, analogous to lactones" [] is_a: CHEBI:33554 [Term] id: CHEBI:39006 name: 2-(N-morpholino)ethanesulfonate synonym: "2-(morpholin-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1/fC6H12NO4S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:329231 "Gmelin Registry Number" xref: Beilstein:3668663 "Beilstein Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:39005 relationship: is_conjugate_base_of CHEBI:39408 is_a: CHEBI:39010 [Term] id: CHEBI:39408 name: 2-(N-morpholiniumyl)ethanesulfonate alt_id: CHEBI:39008 alt_id: CHEBI:44084 alt_id: CHEBI:39009 def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-(morpholin-4-ium-4-yl)ethanesulfonate" RELATED [IUPAC:] synonym: "2-morpholin-4-ium-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" RELATED [MSDchem:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H" RELATED InChI [ChEBI:] xref: MSDchem:MES "MSDchem" is_a: CHEBI:33554 relationship: is_conjugate_acid_of CHEBI:39006 relationship: is_tautomer_of CHEBI:39005 is_a: CHEBI:39010 [Term] id: CHEBI:48547 name: triflate synonym: "CF3SO3(-)" RELATED [ChEBI:] synonym: "TfO(-)" RELATED [ChEBI:] synonym: "Triflat" RELATED [ChEBI:] synonym: "Trifluormethansulfonat" RELATED [ChEBI:] synonym: "trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1/fCF3O3S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1909316 "Beilstein Registry Number" xref: Gmelin:2806 "Gmelin Registry Number" is_a: CHEBI:33554 relationship: is_conjugate_base_of CHEBI:48511 [Term] id: CHEBI:48454 name: triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate synonym: "triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15S.C12H14F2O6S" RELATED FORMULA [ChEBI:] synonym: "C30H28F2O6S2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c2ccccc2)c3ccccc3.[O-]S(=O)(=O)C(F)(F)C(=O)OC45CC6CC(C4)C(=O)C(C6)C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1/fC18H15S.C12H13F2O6S/qm;-1" RELATED InChI [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48581 is_a: CHEBI:33554 [Term] id: CHEBI:48596 name: triphenylsulfonium synonym: "triphenylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylsulfonium(1+)" RELATED [ChEBI:] synonym: "C18H15S" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1881698 "Beilstein Registry Number" xref: Gmelin:262627 "Gmelin Registry Number" is_a: CHEBI:25697 is_a: CHEBI:26830 relationship: is_part_of CHEBI:48454 relationship: is_part_of CHEBI:48456 [Term] id: CHEBI:48456 name: triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate synonym: "triphenylsulfonium 1,1-difluoro-2-[(4-hydroxyadamantan-1-yl)oxy]-2-oxoethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15S.C12H16F2O6S" RELATED FORMULA [ChEBI:] synonym: "C30H30F2O6S2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[S+](c2ccccc2)c3ccccc3.OC4C5CC6CC4CC(C6)(C5)OC(=O)C(F)(F)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1/fC18H15S.C12H15F2O6S/qm;-1" RELATED InChI [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:48583 is_a: CHEBI:33554 [Term] id: CHEBI:48457 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14F2O6S.C12H15OS" RELATED FORMULA [ChEBI:] synonym: "C24H28F2O7S2" RELATED FORMULA [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c2ccccc2.[O-]S(=O)(=O)C(F)(F)C(=O)OC34CC5CC(C3)C(=O)C(C5)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1/fC12H13F2O6S.C12H15OS/q-1;m" RELATED InChI [ChEBI:] xref: Patent:EP1873143 "Patent" is_a: CHEBI:24868 is_a: CHEBI:33554 relationship: has_functional_parent CHEBI:48581 [Term] id: CHEBI:48598 name: 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium synonym: "1-(2-oxo-2-phenylethyl)tetrahydrothiophenium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15OS" RELATED FORMULA [ChEBI:] synonym: "O=C(C[S+]1CCCC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1427839 "Beilstein Registry Number" is_a: CHEBI:25697 is_a: CHEBI:48599 relationship: is_part_of CHEBI:48457 [Term] id: CHEBI:29257 name: thiosulfite(2-) synonym: "[SO2S](2-)" RELATED [IUPAC:] synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfite" RELATED [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2/fO2S2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:239728 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:35944 is_a: CHEBI:48154 [Term] id: CHEBI:29392 name: disulfanediolate(2-) synonym: "OSSO(2-)" RELATED [IUPAC:] synonym: "[OSSO](2-)" RELATED [ChEBI:] synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]SS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-2/fO2S2/h1-2h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:239573 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:35922 is_a: CHEBI:33482 is_a: CHEBI:48154 [Term] id: CHEBI:35922 name: disulfanediolate(1-) synonym: "HOSSO(-)" RELATED [IUPAC:] synonym: "[HOS2O](-)" RELATED [ChEBI:] synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OSS[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-1/fHO2S2/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2379829 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_base_of CHEBI:35921 relationship: is_conjugate_acid_of CHEBI:29392 is_a: CHEBI:33482 [Term] id: CHEBI:35944 name: thiosulfite(1-) synonym: "hydrogen thiosulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_acid_of CHEBI:29257 relationship: is_conjugate_base_of CHEBI:35926 [Term] id: CHEBI:35943 name: dioxidosulfanidosulfate(1-) synonym: "[SO2(SH)](-)" RELATED [IUPAC:] synonym: "dioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h3H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35945 [Term] id: CHEBI:35945 name: hydroxidooxidosulfidosulfate(1-) synonym: "[SO(OH)S](-)" RELATED [IUPAC:] synonym: "hydroxidooxidosulfidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S2" RELATED FORMULA [ChEBI:] synonym: "OS([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35944 relationship: is_tautomer_of CHEBI:35943 [Term] id: CHEBI:29251 name: disulfite synonym: "[O(O)2SS(O)O](2-)" RELATED [IUPAC:] synonym: "[S2O5](2-)" RELATED [IUPAC:] synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "metabisulfite" RELATED [ChemIDplus:] synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:23134-05-6 "CAS Registry Number" is_a: CHEBI:33482 is_a: CHEBI:48154 [Term] id: CHEBI:29267 name: peroxydisulfate synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[O3SOOSO3](2-)" RELATED [IUPAC:] synonym: "[S2O8](2-)" RELATED [IUPAC:] synonym: "peroxydisulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)OOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO8S2/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:29268 is_a: CHEBI:48154 [Term] id: CHEBI:37859 name: sulfenate synonym: "HSO(-)" RELATED [IUPAC:] synonym: "[SHO](-)" RELATED [IUPAC:] synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenate" EXACT [IUPAC:] synonym: "HOS" RELATED FORMULA [ChEBI:] synonym: "[H]S[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2OS/c1-2/h1-2H/p-1/fHOS/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239436 "Gmelin Registry Number" is_a: CHEBI:33482 relationship: is_conjugate_base_of CHEBI:37858 [Term] id: CHEBI:33488 name: selenium oxoanions synonym: "oxoanions of selenium" RELATED [ChEBI:] synonym: "selenium oxoanion" RELATED [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:26628 [Term] id: CHEBI:15075 name: selenate synonym: "SELENATE ION" RELATED [MSDchem:] synonym: "Selenate" EXACT [ChemIDplus:] synonym: "[SeO4](2-)" RELATED [IUPAC:] synonym: "selenate" EXACT IUPAC_NAME [IUPAC:] synonym: "selenate" EXACT [IntEnz:] synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Se" RELATED FORMULA [ChEBI:] synonym: "[O-][Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Se/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14124-68-6 "CAS Registry Number" xref: MSDchem:SE4 "MSDchem" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:33490 [Term] id: CHEBI:33490 name: hydrogenselenate synonym: "HSeO4(-)" RELATED [IUPAC:] synonym: "[SeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Se/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:33488 relationship: is_conjugate_acid_of CHEBI:15075 relationship: is_conjugate_base_of CHEBI:18170 [Term] id: CHEBI:18212 name: selenite(2-) alt_id: CHEBI:9090 alt_id: CHEBI:15077 synonym: "Selenit" RELATED [ChEBI:] synonym: "[SeO3](2-)" RELATED [IUPAC:] synonym: "selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenite" RELATED [KEGG COMPOUND:] synonym: "selenite" RELATED [IntEnz:] synonym: "O3Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Se/q-2" RELATED InChI [ChEBI:] xref: Gmelin:100833 "Gmelin Registry Number" xref: ChemIDplus:14124-67-5 "CAS Registry Number" xref: UM-BBD:c0741 "UM-BBD compID" xref: KEGG COMPOUND:C05684 "KEGG COMPOUND" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:29924 [Term] id: CHEBI:29924 name: hydrogenselenite synonym: "HSeO3(-)" RELATED [IUPAC:] synonym: "[SeO2(OH)](-)" RELATED [IUPAC:] synonym: "hydrogen selenite" RELATED [ChemIDplus:] synonym: "hydrogenselenite(1-)" RELATED [IUPAC:] synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Se/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:164165 "Gmelin Registry Number" xref: ChemIDplus:20638-10-2 "CAS Registry Number" is_a: CHEBI:33488 relationship: is_conjugate_base_of CHEBI:26642 relationship: is_conjugate_acid_of CHEBI:18212 [Term] id: CHEBI:33520 name: tellurium oxoanions synonym: "oxoanions of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoanion" RELATED [ChEBI:] is_a: CHEBI:33485 is_a: CHEBI:33305 [Term] id: CHEBI:30464 name: tellurate synonym: "TeO4(2-)" RELATED [IUPAC:] synonym: "[TeO4](2-)" RELATED [IUPAC:] synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Te/q-2" RELATED InChI [ChEBI:] xref: Gmelin:100877 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:36287 [Term] id: CHEBI:30477 name: tellurite synonym: "TeO3(2-)" RELATED [IUPAC:] synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus:] synonym: "[TeO3](2-)" RELATED [ChEBI:] synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Te/q-2" RELATED InChI [ChEBI:] xref: Gmelin:100741 "Gmelin Registry Number" xref: ChemIDplus:15852-22-9 "CAS Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:33522 [Term] id: CHEBI:33522 name: hydrogentellurite synonym: "HTeO3(-)" RELATED [IUPAC:] synonym: "[TeO2(OH)](-)" RELATED [IUPAC:] synonym: "hydroxidodioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Te/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323330 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_base_of CHEBI:30465 relationship: is_conjugate_acid_of CHEBI:30477 [Term] id: CHEBI:36287 name: hydrogentellurate synonym: "HTeO4(-)" RELATED [IUPAC:] synonym: "[TeO3(OH)](-)" RELATED [IUPAC:] synonym: "hydrogentellurate" EXACT [IUPAC:] synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Te/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323795 "Gmelin Registry Number" is_a: CHEBI:33520 relationship: is_conjugate_acid_of CHEBI:30464 relationship: is_conjugate_base_of CHEBI:30463 [Term] id: CHEBI:36289 name: orthotellurate ions synonym: "orthotellurate anions" RELATED [ChEBI:] is_a: CHEBI:33520 [Term] id: CHEBI:30462 name: orthotellurate(6-) synonym: "TeO6(6-)" RELATED [IUPAC:] synonym: "[TeO6](6-)" RELATED [IUPAC:] synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "O6Te" RELATED FORMULA [ChEBI:] synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6/fO6Te/h1-6h/q-6" RELATED InChI [ChEBI:] xref: Gmelin:260417 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_base_of CHEBI:36288 [Term] id: CHEBI:36288 name: orthotellurate(5-) synonym: "HTeO6(5-)" RELATED [IUPAC:] synonym: "[TeO5(OH)](5-)" RELATED [IUPAC:] synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5/fHO6Te/h1-5h/q-5" RELATED InChI [ChEBI:] xref: Gmelin:324847 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:30462 relationship: is_conjugate_base_of CHEBI:36290 [Term] id: CHEBI:36290 name: orthotellurate(4-) synonym: "H2TeO6(4-)" RELATED [IUPAC:] synonym: "[TeO4(OH)2](4-)" RELATED [IUPAC:] synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidotetraoxidotellurate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4/fH2O6Te/h1-4h/q-4" RELATED InChI [ChEBI:] xref: Gmelin:324848 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36288 relationship: is_conjugate_base_of CHEBI:36291 [Term] id: CHEBI:36291 name: orthotellurate(3-) synonym: "H3TeO6(3-)" RELATED [IUPAC:] synonym: "[TeO3(OH)3](3-)" RELATED [IUPAC:] synonym: "trihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidotrioxidotellurate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])([O-])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3/fH3O6Te/h1-3h/q-3" RELATED InChI [ChEBI:] xref: Gmelin:324850 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36290 relationship: is_conjugate_base_of CHEBI:36292 [Term] id: CHEBI:36292 name: orthotellurate(2-) synonym: "H4TeO6(2-)" RELATED [IUPAC:] synonym: "[TeO2(OH)4](2-)" RELATED [IUPAC:] synonym: "tetrahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2/fH4O6Te/h1-2h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:324851 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36291 relationship: is_conjugate_base_of CHEBI:36293 [Term] id: CHEBI:36293 name: orthotellurate(1-) synonym: "H5TeO6(-)" RELATED [IUPAC:] synonym: "[TeO(OH)5](-)" RELATED [IUPAC:] synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1/fH5O6Te/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:240158 "Gmelin Registry Number" is_a: CHEBI:36289 relationship: is_conjugate_acid_of CHEBI:36292 relationship: is_conjugate_base_of CHEBI:30461 [Term] id: CHEBI:33619 name: boron oxoanions synonym: "boron oxoanion" RELATED [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:35406 [Term] id: CHEBI:30175 name: perborate(2-) synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" RELATED [ChEBI:] synonym: "[B2(O2)2(OH)4](2-)" RELATED [IUPAC:] synonym: "perborate" RELATED [IUPAC:] synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4B2O8" RELATED FORMULA [ChEBI:] synonym: "O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:101759 "Gmelin Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:22909 name: borate ions synonym: "borate anions" RELATED [ChEBI:] synonym: "borate ion" RELATED [ChEBI:] is_a: CHEBI:33619 [Term] id: CHEBI:22908 name: borate synonym: "(BO3)3-" RELATED [ChEBI:] synonym: "BO3(3-)" RELATED [IUPAC:] synonym: "[BO3](3-)" RELATED [IUPAC:] synonym: "borate" EXACT IUPAC_NAME [IUPAC:] synonym: "borate ion" RELATED [ChEBI:] synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoborate(3-) ion" RELATED [ChEBI:] synonym: "trioxoborate(III) anion" RELATED [ChEBI:] synonym: "BO3" RELATED FORMULA [ChEBI:] synonym: "[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO3/c2-1(3)4/q-3" RELATED InChI [ChEBI:] xref: Gmelin:164057 "Gmelin Registry Number" is_a: CHEBI:22909 relationship: is_conjugate_base_of CHEBI:29255 [Term] id: CHEBI:29255 name: hydrogenborate synonym: "HBO3(2-)" RELATED [IUPAC:] synonym: "[BO2(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen(trioxidoborate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BHO3/c2-1(3)4/h2H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:674511 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:22908 relationship: is_conjugate_base_of CHEBI:29254 is_a: CHEBI:22909 [Term] id: CHEBI:29254 name: dihydrogenborate synonym: "H2BO3(-)" RELATED [IUPAC:] synonym: "[BO(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogenborate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([O-])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH2O3/c2-1(3)4/h2-3H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:49252 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:29255 relationship: is_conjugate_base_of CHEBI:33118 is_a: CHEBI:22909 [Term] id: CHEBI:41132 name: tetrahydroxoborate(1-) alt_id: CHEBI:30171 alt_id: CHEBI:41127 synonym: "B(OH)4(-)" RELATED [ChEBI:] synonym: "[B(OH)4](-)" RELATED [ChEBI:] synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxoborate" RELATED [ChEBI:] synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "BORATE ION" RELATED [MSDchem:] synonym: "BH4O4" RELATED FORMULA [ChEBI:] synonym: "[H]O[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH4O4/c2-1(3,4)5/h2-5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1966 "Gmelin Registry Number" xref: MSDchem:BO4 "MSDchem" is_a: CHEBI:22909 [Term] id: CHEBI:30173 name: metaborate synonym: "(BO2(-))n" RELATED [IUPAC:] synonym: "-(-B(O(-))O-)-n(n-)" RELATED [IUPAC:] synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:] synonym: "boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "metaborate" EXACT IUPAC_NAME [IUPAC:] synonym: "BO2" RELATED FORMULA [ChEBI:] xref: Gmelin:1047 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14100-65-3 "CAS Registry Number" is_a: CHEBI:33619 [Term] id: CHEBI:38889 name: tetraborate(2-) synonym: "1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "[B4O5(OH)4](2-)" RELATED [ChEBI:] synonym: "B4H4O9" RELATED FORMULA [ChEBI:] synonym: "[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:306362 "Gmelin Registry Number" relationship: is_part_of CHEBI:38892 is_a: CHEBI:33619 [Term] id: CHEBI:30177 name: hydroperoxo(trihydroxo)borate(1-) synonym: "(dioxidanido)trihydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[B(OH)3(OOH)](-)" RELATED [ChEBI:] synonym: "hydroperoxy(trihydroxy)boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4O5" RELATED FORMULA [ChEBI:] synonym: "[H]OO[B-](O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:305570 "Gmelin Registry Number" is_a: CHEBI:33619 relationship: has_functional_parent CHEBI:33118 [Term] id: CHEBI:32617 name: (+)-aplasmomycin synonym: "aplasmomycin" RELATED [ChemIDplus:] synonym: "sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60BNaO14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\\C=C\\C[C@@H](O)C(C)(C)[C@]7([H])CC[C@@H](C)[C@]3(O7)O4)[C@@]8(O[C@@]([H])(CC[C@H]8C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1" RELATED InChI [ChEBI:] xref: Beilstein:5801225 "Beilstein Registry Number" xref: ChemIDplus:61230-25-9 "CAS Registry Number" is_a: CHEBI:25105 is_a: CHEBI:33619 [Term] id: CHEBI:35405 name: transition element oxoanions synonym: "transition metal oxoanion" RELATED [ChEBI:] synonym: "transition metal oxoanions" RELATED [ChEBI:] is_a: CHEBI:35406 is_a: CHEBI:33861 [Term] id: CHEBI:35402 name: chromium oxoanions synonym: "chromium oxoanion" RELATED [ChEBI:] synonym: "oxoanions of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:35405 [Term] id: CHEBI:35404 name: chromate(2-) alt_id: CHEBI:29393 alt_id: CHEBI:23231 synonym: "CrO4(2-)" RELATED [IUPAC:] synonym: "[CrO4](2-)" RELATED [MolBase:] synonym: "chromate" EXACT IUPAC_NAME [IUPAC:] synonym: "chromate(VI)" RELATED [ChemIDplus:] synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromate(2-)" RELATED [IUPAC:] synonym: "tetraoxochromate(VI)" RELATED [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4O/q;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:11104-59-9 "CAS Registry Number" xref: MolBase:125 "MolBase" xref: ChemIDplus:13907-45-4 "CAS Registry Number" xref: Gmelin:2047 "Gmelin Registry Number" xref: ChEBI:c0803 "UM-BBD compID" relationship: is_conjugate_base_of CHEBI:33144 is_a: CHEBI:35402 [Term] id: CHEBI:33144 name: hydrogenchromate synonym: "HCrO4(-)" RELATED [IUPAC:] synonym: "[CrO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen chromate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrHO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fCr.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] xref: Gmelin:81997 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35404 relationship: is_conjugate_base_of CHEBI:33143 is_a: CHEBI:35402 [Term] id: CHEBI:33141 name: dichromate(2-) synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2O7(2-)" RELATED [IUPAC:] synonym: "Dichromat" RELATED [ChEBI:] synonym: "[Cr2O7](2-)" RELATED [ChEBI:] synonym: "bichromate" RELATED [ChemIDplus:] synonym: "dichromate" RELATED [ChemIDplus:] synonym: "dichromate ion(2-)" RELATED [ChemIDplus:] synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Cr.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:13907-47-6 "CAS Registry Number" xref: Gmelin:26867 "Gmelin Registry Number" is_a: CHEBI:35402 relationship: is_conjugate_base_of CHEBI:33142 relationship: is_part_of CHEBI:39483 [Term] id: CHEBI:33142 name: hydrogen dichromate synonym: "HCr2O7(-)" RELATED [IUPAC:] synonym: "[(HO)Cr(O)2OCr(O)3](-)" RELATED [ChEBI:] synonym: "hydrogen dichromate" EXACT [IUPAC:] synonym: "hydrogen(heptaoxidodichromate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2HO7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Cr.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" RELATED InChI [ChEBI:] xref: Gmelin:130921 "Gmelin Registry Number" is_a: CHEBI:35402 relationship: is_conjugate_acid_of CHEBI:33141 relationship: is_conjugate_base_of CHEBI:23234 [Term] id: CHEBI:30724 name: dioxidodiperoxidochromate(2-) synonym: "CrO2(O2)2(2-)" RELATED [IUPAC:] synonym: "[CrO2(O2)2](2-)" RELATED [ChEBI:] synonym: "dioxidodiperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidodiperoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO6" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]123([O-])OO1.O2O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:325007 "Gmelin Registry Number" is_a: CHEBI:35402 is_a: CHEBI:48235 [Term] id: CHEBI:30073 name: tetraoxidochromate(4-) synonym: "CrO4(4-)" RELATED [IUPAC:] synonym: "[CrO4](4-)" RELATED [MolBase:] synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4O/q;4*-1" RELATED InChI [ChEBI:] xref: MolBase:1207 "MolBase" xref: Gmelin:532728 "Gmelin Registry Number" is_a: CHEBI:35402 [Term] id: CHEBI:30072 name: tetraoxidochromate(3-) synonym: "CrO4(3-)" RELATED [IUPAC:] synonym: "[CrO4](3-)" RELATED [MolBase:] synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Cr]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4O/q;;3*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14333-16-5 "CAS Registry Number" xref: Gmelin:2046 "Gmelin Registry Number" xref: MolBase:262 "MolBase" is_a: CHEBI:35402 [Term] id: CHEBI:30723 name: tetraperoxidochromate(3-) synonym: "Cr(O2)4(3-)" RELATED [IUPAC:] synonym: "[Cr(O2)4](3-)" RELATED [MolBase:] synonym: "tetraperoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraperoxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr-3]123456OO2.O3O4.O5O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4O2/c;4*1-2/q+5;4*-2" RELATED InChI [ChEBI:] xref: MolBase:135 "MolBase" xref: Gmelin:27100 "Gmelin Registry Number" is_a: CHEBI:35402 is_a: CHEBI:48235 [Term] id: CHEBI:35118 name: manganese oxoanions synonym: "manganese oxoanion" RELATED [ChEBI:] is_a: CHEBI:35117 is_a: CHEBI:35405 [Term] id: CHEBI:25939 name: permanganate synonym: "Manganat(VII)" RELATED [ChEBI:] synonym: "MnO4(-)" RELATED [IUPAC:] synonym: "Permanganat" RELATED [ChEBI:] synonym: "[MnO4](-)" RELATED [MolBase:] synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:] synonym: "permanganate ion" RELATED [ChEBI:] synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(1-)" RELATED [IUPAC:] synonym: "tetraoxomanganate(VII)" RELATED [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.4O/q;;;;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14333-13-2 "CAS Registry Number" xref: MolBase:20 "MolBase" xref: Gmelin:2044 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35124 [Term] id: CHEBI:25152 name: manganate synonym: "Manganat(VI)" RELATED [ChEBI:] synonym: "MnO4(2-)" RELATED [IUPAC:] synonym: "[MnO4](2-)" RELATED [MolBase:] synonym: "manganate" EXACT [IUPAC:] synonym: "manganate ion" RELATED [ChEBI:] synonym: "manganate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.4O/q;;;2*-1" RELATED InChI [ChEBI:] xref: MolBase:14 "MolBase" xref: ChemIDplus:14333-14-3 "CAS Registry Number" xref: Gmelin:2043 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35123 [Term] id: CHEBI:29244 name: hypomanganate synonym: "Hypomanganat" RELATED [ChEBI:] synonym: "Manganat(V)" RELATED [ChEBI:] synonym: "MnO4(3-)" RELATED [IUPAC:] synonym: "[MnO4](3-)" RELATED [MolBase:] synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "MnO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.4O/q;;3*-1" RELATED InChI [ChEBI:] xref: MolBase:16 "MolBase" xref: Gmelin:2042 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35127 [Term] id: CHEBI:35123 name: hydrogen manganate synonym: "[H]O[Mn]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] is_a: CHEBI:35118 relationship: is_conjugate_acid_of CHEBI:25152 relationship: is_conjugate_base_of CHEBI:35119 [Term] id: CHEBI:35126 name: dihydroxidodioxidomanganate(1-) synonym: "H2MnO4(-)" RELATED [IUPAC:] synonym: "[MnO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;m" RELATED InChI [ChEBI:] xref: Gmelin:277886 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35125 relationship: is_conjugate_acid_of CHEBI:35127 [Term] id: CHEBI:35127 name: hydroxidotrioxidomanganate(2-) synonym: "HMnO3(2-)" RELATED [IUPAC:] synonym: "[MnO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomanganate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;2m" RELATED InChI [ChEBI:] xref: Gmelin:277883 "Gmelin Registry Number" is_a: CHEBI:35118 relationship: is_conjugate_base_of CHEBI:35126 relationship: is_conjugate_acid_of CHEBI:29244 [Term] id: CHEBI:30528 name: vanadium oxoanions alt_id: CHEBI:35167 alt_id: CHEBI:9929 alt_id: CHEBI:27272 synonym: "vanadium oxoanion" RELATED [ChEBI:] synonym: "Vanadate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00754 "KEGG COMPOUND" is_a: CHEBI:35166 is_a: CHEBI:35405 [Term] id: CHEBI:37850 name: decavanadate(6-) synonym: "DECAVANADATE" RELATED [MSDchem:] synonym: "[V10O28](6-)" RELATED [ChEBI:] synonym: "decavanadate(V)" RELATED [ChEBI:] synonym: "octacosaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxidodecavanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosaoxodecavanadate(V)" RELATED [IUPAC:] synonym: "tetradeca-mu-oxido-tetra-mu(3)-oxido-di-mu(6)-oxido-octaoxidodecavanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O28V10" RELATED FORMULA [ChEBI:] synonym: "[O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]%10%11([O-])(O2)[O]%12[V]%13%14%15([O-])O[V]%16%17%18([O-])O[V]%19%20%21([O-])O[V]%22(=O)(O%16)(O%13)O[V]%12%23(O3)([O]5%19)[O]468%10[V](O%17)(O9)([O]7%20)([O]%11%14)[O]%15%18%21%22%23" RELATED SMILES [ChEBI:] synonym: "InChI=1/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:113195 "Gmelin Registry Number" xref: Gmelin:65002 "Gmelin Registry Number" xref: MSDchem:DVT "MSDchem" is_a: CHEBI:30528 is_a: CHEBI:37896 [Term] id: CHEBI:46272 name: cyclo-tetravanadate(4-) alt_id: CHEBI:37851 alt_id: CHEBI:46270 synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CYCLO-TETRAMETAVANADATE" RELATED [MSDchem:] synonym: "O12V4" RELATED FORMULA [ChEBI:] synonym: "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/12O.4V/q;;;;;;;;4*-1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:4584 "Gmelin Registry Number" xref: MSDchem:V4O "MSDchem" is_a: CHEBI:30528 [Term] id: CHEBI:46409 name: tetravanadate(6-) alt_id: CHEBI:46405 alt_id: CHEBI:37854 synonym: "TETRAMETAVANADATE" RELATED [MSDchem:] synonym: "tetrapolyvanadate" RELATED [ChEBI:] synonym: "tridecaoxidotetravanadate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O13V4" RELATED FORMULA [ChEBI:] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/13O.4V/q;;;;;;;6*-1;;;;" RELATED InChI [ChEBI:] xref: MSDchem:VO3 "MSDchem" xref: Gmelin:334239 "Gmelin Registry Number" is_a: CHEBI:30528 [Term] id: CHEBI:37855 name: trivanadate(5-) synonym: "V3O10(5-)" RELATED [IUPAC:] synonym: "[V3O10](5-)" RELATED [IUPAC:] synonym: "bis(tetraoxidovanadato)dioxidovanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "decaoxidotrivanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "O10V3" RELATED FORMULA [ChEBI:] synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/10O.3V/q;;;;;5*-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:604296 "Gmelin Registry Number" is_a: CHEBI:30528 [Term] id: CHEBI:46442 name: vanadate(3-) alt_id: CHEBI:10617 alt_id: CHEBI:46439 synonym: "VO4(3-)" RELATED [IUPAC:] synonym: "[VO4](3-)" RELATED [MolBase:] synonym: "ortho-Vanadate" RELATED [KEGG COMPOUND:] synonym: "orthovanadate" RELATED [ChEBI:] synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxovanadate(3-)" RELATED [ChEBI:] synonym: "tetraoxovanadate(V)" RELATED [ChEBI:] synonym: "vanadate" RELATED [ChemIDplus:] synonym: "VANADATE ION" RELATED [MSDchem:] synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4O.V/q;3*-1;" RELATED InChI [ChEBI:] xref: ChemIDplus:14333-18-7 "CAS Registry Number" xref: KEGG COMPOUND:14333-18-7 "CAS Registry Number" xref: Gmelin:2106 "Gmelin Registry Number" xref: MolBase:48 "MolBase" xref: KEGG COMPOUND:C11627 "KEGG COMPOUND" xref: COMe:MOL000160 "COMe" xref: MSDchem:VO4 "MSDchem" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35168 relationship: is_part_of CHEBI:35607 [Term] id: CHEBI:35168 name: hydrogenvanadate synonym: "HVO4(2-)" RELATED [IUPAC:] synonym: "[V(OH)O3](2-)" RELATED [MolBase:] synonym: "[VO3(OH)](2-)" RELATED [IUPAC:] synonym: "hydrogen vanadate(V)" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.V/h1h;;;;/q-1;;3m" RELATED InChI [ChEBI:] xref: Gmelin:2108 "Gmelin Registry Number" xref: MolBase:50 "MolBase" is_a: CHEBI:30528 relationship: is_conjugate_base_of CHEBI:35169 relationship: is_conjugate_acid_of CHEBI:46442 [Term] id: CHEBI:35169 name: dihydrogenvanadate synonym: "H2VO4(-)" RELATED [IUPAC:] synonym: "[V(OH)2O2](-)" RELATED [MolBase:] synonym: "[VO2(OH)2](-)" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V]([O-])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.V/h2*1h;;;/q2*-1;;2m" RELATED InChI [ChEBI:] xref: Gmelin:2109 "Gmelin Registry Number" xref: MolBase:53 "MolBase" is_a: CHEBI:30528 relationship: is_conjugate_acid_of CHEBI:35168 relationship: is_conjugate_base_of CHEBI:27273 [Term] id: CHEBI:36262 name: molybdenum oxoanions synonym: "molybdenum oxoanion" RELATED [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35202 [Term] id: CHEBI:36264 name: molybdate alt_id: CHEBI:6967 alt_id: CHEBI:25368 synonym: "MOLYBDATE ION" RELATED [MSDchem:] synonym: "Molybdate" EXACT [KEGG COMPOUND:] synonym: "[MoO4](2-)" RELATED [MolBase:] synonym: "tetraoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.4O/q;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14259-85-9 "CAS Registry Number" xref: Gmelin:2155 "Gmelin Registry Number" xref: MolBase:230 "MolBase" xref: KEGG COMPOUND:C06232 "KEGG COMPOUND" xref: MSDchem:MOO "MSDchem" is_a: CHEBI:36262 relationship: is_conjugate_base_of CHEBI:36263 [Term] id: CHEBI:36263 name: hydrogenmolybdate synonym: "HMoO4(-)" RELATED [ChEBI:] synonym: "[MoO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen molybdate" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMoO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMo.HO.3O/h;1h;;;/qm;-1;;;m" RELATED InChI [ChEBI:] is_a: CHEBI:36262 relationship: is_conjugate_acid_of CHEBI:36264 relationship: is_conjugate_base_of CHEBI:25371 [Term] id: CHEBI:36269 name: dimolybdate(2-) synonym: "mu-oxido-bis(trioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodimolybdate(2-)" RELATED [IUPAC:] synonym: "mu-oxo-hexaoxodimolybdate(VI)" RELATED [IUPAC:] synonym: "Mo2O7(2-)" RELATED [IUPAC:] synonym: "[Mo2O7](2-)" RELATED [ChEBI:] synonym: "Mo2O7" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Mo.7O/q;;;;;;;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:27028 "Gmelin Registry Number" is_a: CHEBI:36262 relationship: is_conjugate_base_of CHEBI:36268 [Term] id: CHEBI:36268 name: hydrogen dimolybdate synonym: "HMo2O7(-)" RELATED [IUPAC:] synonym: "[(HO)Mo(O)2OMo(O)3](-)" RELATED [ChEBI:] synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HMo2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Mo.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" RELATED InChI [ChEBI:] xref: Gmelin:1947025 "Gmelin Registry Number" is_a: CHEBI:36262 relationship: is_conjugate_acid_of CHEBI:36269 relationship: is_conjugate_base_of CHEBI:36266 [Term] id: CHEBI:36270 name: tungsten oxoanions synonym: "tungsten oxoanion" RELATED [ChEBI:] is_a: CHEBI:35405 is_a: CHEBI:35233 [Term] id: CHEBI:46502 name: tungstate alt_id: CHEBI:46497 alt_id: CHEBI:30518 synonym: "TUNGSTATE(VI)ION" RELATED [MSDchem:] synonym: "Wolframat" RELATED [ChEBI:] synonym: "[WO4](2-)" RELATED [MolBase:] synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "wolframate" RELATED [ChEBI:] synonym: "O4W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4O.W/q;;2*-1;" RELATED InChI [ChEBI:] xref: MSDchem:WO4 "MSDchem" xref: ChemIDplus:14311-52-5 "CAS Registry Number" xref: Gmelin:2540 "Gmelin Registry Number" xref: MolBase:529 "MolBase" is_a: CHEBI:36270 relationship: is_conjugate_base_of CHEBI:36271 [Term] id: CHEBI:36271 name: hydrogentungstate synonym: "HWO4(-)" RELATED [IUPAC:] synonym: "[WO3(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4W" RELATED FORMULA [ChEBI:] synonym: "[H]O[W]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1/fHO.3O.W/h1h;;;;/q-1;;;2m" RELATED InChI [ChEBI:] xref: Gmelin:26402 "Gmelin Registry Number" is_a: CHEBI:36270 relationship: is_conjugate_acid_of CHEBI:46502 relationship: is_conjugate_base_of CHEBI:36272 [Term] id: CHEBI:46637 name: pentaoxotungstate(4-) synonym: "[WO5](4-)" RELATED [IUPAC:] synonym: "pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaoxowolframate(4-)" RELATED [ChEBI:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] xref: Gmelin:1455060 "Gmelin Registry Number" is_a: CHEBI:36270 [Term] id: CHEBI:46449 name: (SPY-5)-pentaoxotungstate(4-) synonym: "(SPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TUNGSTATE(VI) ION" RELATED [MSDchem:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] xref: MSDchem:WO5 "MSDchem" is_a: CHEBI:46637 [Term] id: CHEBI:46639 name: (TBPY-5)-pentaoxotungstate(4-) synonym: "(TBPY-5)-pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentaoxotungstate(4-)" EXACT [IUPAC:] synonym: "O5W" RELATED FORMULA [ChEBI:] synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:] xref: Gmelin:325165 "Gmelin Registry Number" is_a: CHEBI:46637 [Term] id: CHEBI:37242 name: rhenium oxoanions synonym: "rhenium oxoanion" RELATED [ChEBI:] is_a: CHEBI:37241 is_a: CHEBI:35405 [Term] id: CHEBI:49858 name: tetraoxorhenate(1-) alt_id: CHEBI:37236 alt_id: CHEBI:49857 synonym: "ReO4(-)" RELATED [IUPAC:] synonym: "[ReO4](-)" RELATED [MolBase:] synonym: "perrhenate" RELATED [ChemIDplus:] synonym: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:] synonym: "tetraoxorhenate(VII)" RELATED [IUPAC:] synonym: "PERRHENATE" RELATED [MSDchem:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4O.Re/q;;;-1;" RELATED InChI [ChEBI:] xref: MolBase:118 "MolBase" xref: ChemIDplus:14333-24-5 "CAS Registry Number" xref: Gmelin:2542 "Gmelin Registry Number" xref: MSDchem:REO "MSDchem" is_a: CHEBI:37242 [Term] id: CHEBI:37243 name: tetraoxorhenate(2-) synonym: "ReO4(2-)" RELATED [IUPAC:] synonym: "[ReO4](2-)" RELATED [MolBase:] synonym: "rhenate" RELATED [ChEBI:] synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:] synonym: "tetraoxorhenate(VI)" RELATED [IUPAC:] synonym: "O4Re" RELATED FORMULA [ChEBI:] synonym: "[O-][Re]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4O.Re/q;;2*-1;" RELATED InChI [ChEBI:] xref: Gmelin:2541 "Gmelin Registry Number" xref: MolBase:422 "MolBase" is_a: CHEBI:37242 [Term] id: CHEBI:24834 name: inorganic anions synonym: "inorganic anion" RELATED [ChEBI:] is_a: CHEBI:22563 is_a: CHEBI:36914 [Term] id: CHEBI:36830 name: monoanions is_a: CHEBI:22563 [Term] id: CHEBI:36829 name: polyatomic monoanions is_a: CHEBI:36830 [Term] id: CHEBI:36828 name: pseudohalide anions synonym: "pseudohalide anion" RELATED [ChEBI:] synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalides" RELATED [ChEBI:] synonym: "pseudohalogen anion" RELATED [ChEBI:] synonym: "pseudohalogen ion" RELATED [ChEBI:] is_a: CHEBI:36829 [Term] id: CHEBI:40910 name: azide alt_id: CHEBI:40904 alt_id: CHEBI:22679 synonym: "AZIDE ION" RELATED [MSDchem:] synonym: "N3(-)" RELATED [IUPAC:] synonym: "azide" EXACT [ChEBI:] synonym: "azide" EXACT IUPAC_NAME [IUPAC:] synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N3/c1-3-2/q-1" RELATED InChI [ChEBI:] xref: MSDchem:AZI "MSDchem" xref: NIST Chemistry WebBook:14343-69-2 "CAS Registry Number" xref: Gmelin:24977 "Gmelin Registry Number" is_a: CHEBI:22680 is_a: CHEBI:25355 relationship: is_conjugate_base_of CHEBI:29449 is_a: CHEBI:35108 is_a: CHEBI:36828 [Term] id: CHEBI:17514 name: cyanide alt_id: CHEBI:41780 alt_id: CHEBI:3969 alt_id: CHEBI:14038 synonym: "CN(-)" RELATED [IUPAC:] synonym: "Cyanide" EXACT [ChEBI:] synonym: "Zyanid" RELATED [ChEBI:] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CYANIDE ION" RELATED [MSDchem:] synonym: "CN-" RELATED [KEGG COMPOUND:] synonym: "Cyanide" EXACT [KEGG COMPOUND:] synonym: "Prussiate" RELATED [KEGG COMPOUND:] synonym: "cyanide" EXACT [IntEnz:] synonym: "CN" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CN/c1-2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1900509 "Beilstein Registry Number" xref: ChemIDplus:57-12-5 "CAS Registry Number" xref: NIST Chemistry WebBook:57-12-5 "CAS Registry Number" xref: Gmelin:89 "Gmelin Registry Number" xref: MSDchem:CYN "MSDchem" xref: KEGG COMPOUND:57-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C00177 "KEGG COMPOUND" relationship: is_part_of CHEBI:36572 relationship: is_conjugate_base_of CHEBI:18407 is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:36856 is_a: CHEBI:38501 [Term] id: CHEBI:29195 name: cyanate alt_id: CHEBI:23419 alt_id: CHEBI:14037 synonym: "Cyanat" RELATED [ChEBI:] synonym: "Zyanat" RELATED [ChEBI:] synonym: "[C(N)O](-)" RELATED [IUPAC:] synonym: "cyanate ion" RELATED [ChemIDplus:] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCN(-)" RELATED [IUPAC:] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanate" EXACT [IntEnz:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h3H/p-1/fCNO/h3h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: UM-BBD:661-20-1 "CAS Registry Number" xref: ChEBI:C01417 "KEGG COMPOUND" xref: UM-BBD:c0568 "UM-BBD compID" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29202 relationship: is_part_of CHEBI:36831 relationship: is_conjugate_base_of CHEBI:28024 [Term] id: CHEBI:18022 name: thiocyanate alt_id: CHEBI:45576 alt_id: CHEBI:15234 alt_id: CHEBI:26954 alt_id: CHEBI:24926 synonym: "N#C-S(-)" RELATED [ChEBI:] synonym: "NCS-" RELATED [NIST Chemistry WebBook:] synonym: "Rhodanid" RELATED [ChEBI:] synonym: "SCN(-)" RELATED [IUPAC:] synonym: "Thiozyanat" RELATED [ChEBI:] synonym: "[S-C#N](-)" RELATED [ChEBI:] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodanide" RELATED [ChEBI:] synonym: "thiocyanate" EXACT [IUPAC:] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus:] synonym: "THIOCYANATE ION" RELATED [MSDchem:] synonym: "thiocyanate" EXACT [IntEnz:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS/c2-1-3/h3H/p-1/fCNS/h3h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1089 "Gmelin Registry Number" xref: Beilstein:1901207 "Beilstein Registry Number" xref: ChemIDplus:302-04-5 "CAS Registry Number" xref: KEGG COMPOUND:302-04-5 "CAS Registry Number" xref: NIST Chemistry WebBook:302-04-5 "CAS Registry Number" xref: MSDchem:SCN "MSDchem" xref: ChEBI:c0560 "UM-BBD compID" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:24928 relationship: is_conjugate_base_of CHEBI:29200 [Term] id: CHEBI:29445 name: selenocyanate synonym: "SELENOCYANATE ION" RELATED [MSDchem:] synonym: "[SeCN](-)" RELATED [IUPAC:] synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNSe/c2-1-3/h3H/p-1/fCNSe/h3h/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1848016 "Beilstein Registry Number" xref: Beilstein:3903347 "Beilstein Registry Number" xref: ChemIDplus:5749-48-4 "CAS Registry Number" xref: Gmelin:81789 "Gmelin Registry Number" xref: MSDchem:SEK "MSDchem" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29778 relationship: is_conjugate_base_of CHEBI:29779 [Term] id: CHEBI:36837 name: tellurocyanate synonym: "[TeCN](-)" RELATED [IUPAC:] synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] synonym: "[Te-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNTe/c2-1-3/h3H/p-1/fCNTe/h3h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:217394 "Gmelin Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:36833 relationship: is_conjugate_base_of CHEBI:36839 [Term] id: CHEBI:29811 name: fulminate synonym: "CNO(-)" RELATED [ChEBI:] synonym: "ONC(-)" RELATED [IUPAC:] synonym: "[N(C)O](-)" RELATED [ChEBI:] synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fulminate" EXACT [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "O=N#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNO/c1-2-3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:239442 "Gmelin Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29813 relationship: is_conjugate_base_of CHEBI:29814 [Term] id: CHEBI:29447 name: thiofulminate synonym: "[SNC](-)" RELATED [IUPAC:] synonym: "carbidosulfidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "S=N#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNS/c1-2-3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:163971 "Gmelin Registry Number" xref: Beilstein:3661080 "Beilstein Registry Number" is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29427 relationship: is_conjugate_base_of CHEBI:29428 [Term] id: CHEBI:29446 name: carbidoselenidonitrate(1-) synonym: "[SeNC](-)" RELATED [IUPAC:] synonym: "carbidoselenidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se-][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNSe/c1-2-3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36828 relationship: is_conjugate_base_of CHEBI:29776 relationship: is_conjugate_base_of CHEBI:29777 [Term] id: CHEBI:36873 name: radical anions synonym: "anion radical" RELATED [IUPAC:] synonym: "radical anion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36875 is_a: CHEBI:22563 [Term] id: CHEBI:36876 name: inorganic radical anions synonym: "inorganic anion radical" RELATED [ChEBI:] synonym: "inorganic radical anion" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36878 [Term] id: CHEBI:18421 name: superoxide alt_id: CHEBI:26839 alt_id: CHEBI:15143 alt_id: CHEBI:7710 synonym: "Hyperoxid" RELATED [ChEBI:] synonym: "O2(-)" RELATED [IUPAC:] synonym: "O2(.-)" RELATED [IUPAC:] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxide(1-)" RELATED [IUPAC:] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hyperoxide" RELATED [IUPAC:] synonym: "superoxide" EXACT [IUPAC:] synonym: "superoxide anion radical" RELATED [ChemIDplus:] synonym: "superoxide radical anion" RELATED [ChEBI:] synonym: "superoxyde" RELATED [ChEBI:] synonym: "superoxide radical" RELATED [ChEBI:] synonym: "superoxide" EXACT [IntEnz:] synonym: "(O2)(.-)" RELATED [IUPAC:] synonym: "O2-" RELATED [KEGG COMPOUND:] synonym: "O2.-" RELATED [KEGG COMPOUND:] synonym: "Superoxide anion" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2/c1-2/h1H/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:11062-77-4 "CAS Registry Number" xref: NIST Chemistry WebBook:11062-77-4 "CAS Registry Number" xref: Gmelin:487 "Gmelin Registry Number" xref: KEGG COMPOUND:C00704 "KEGG COMPOUND" is_a: CHEBI:33263 is_a: CHEBI:36876 is_a: CHEBI:26523 [Term] id: CHEBI:29798 name: bis(oxidonitrate)(N--N)(.1-) synonym: "(NO)2(.-)" RELATED [IUPAC:] synonym: "bis(oxidonitrate)(N--N)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N]N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN2O2/c3-1-2-4/h(H,1,4)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:30238 name: difluoride(.1-) synonym: "F2(-)" RELATED [IUPAC:] synonym: "[F2](.-)" RELATED [ChEBI:] synonym: "difluoride(1-)" RELATED [IUPAC:] synonym: "difluoride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine anion" RELATED [NIST Chemistry WebBook:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F[F-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:545 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36890 [Term] id: CHEBI:29413 name: dichloride(.1-) synonym: "Cl2(.-)" RELATED [IUPAC:] synonym: "[Cl2](.-)" RELATED [ChEBI:] synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:25001 "Gmelin Registry Number" is_a: CHEBI:33435 is_a: CHEBI:36876 [Term] id: CHEBI:30075 name: dibromide(.1-) synonym: "Br2(.-)" RELATED [IUPAC:] synonym: "[Br2](.-)" RELATED [ChEBI:] synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br2/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1184 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:36889 [Term] id: CHEBI:29450 name: hexanitride(.1-) synonym: "(N6)(.-)" RELATED [IUPAC:] synonym: "hexanitride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N6" RELATED FORMULA [ChEBI:] synonym: "[N]=N\\N=N\\N=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N6/c1-3-5-6-4-2/q-1/b6-5+" RELATED InChI [ChEBI:] is_a: CHEBI:36868 is_a: CHEBI:36876 [Term] id: CHEBI:30448 name: dihydridotellurate(.1-) synonym: "H2Te(.-)" RELATED [IUPAC:] synonym: "[TeH2](.-)" RELATED [ChEBI:] synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te/h1H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36649 is_a: CHEBI:36876 [Term] id: CHEBI:29395 name: disulfide(.1-) synonym: "S2(.-)" RELATED [IUPAC:] synonym: "[S2](.-)" RELATED [ChEBI:] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "[S][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HS2/c1-2/h1H/p-1/fS2/h1h/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33412 [Term] id: CHEBI:29316 name: sulfide(.1-) synonym: "S(.-)" RELATED [IUPAC:] synonym: "Sulfur anion" RELATED [NIST Chemistry WebBook:] synonym: "sulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14337-03-2 "CAS Registry Number" is_a: CHEBI:33411 is_a: CHEBI:36876 [Term] id: CHEBI:33480 name: diphosphide(.1-) synonym: ".P=P(-)" RELATED [ChEBI:] synonym: "P2(-)" RELATED [IUPAC:] synonym: "[P2](.-)" RELATED [ChEBI:] synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "[P]=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P2/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:674009 "Gmelin Registry Number" is_a: CHEBI:33475 is_a: CHEBI:36876 [Term] id: CHEBI:29423 name: dioxidonitrate(.2-) synonym: "(NO2)(.2-)" RELATED [IUPAC:] synonym: "dioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "[O-][N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2NO2/c2-1-3/h2-3H/p-2/fNO2/h2-3h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29193 name: oxide(.1-) synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxide(1-)" RELATED [ChEBI:] synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen anion" RELATED [NIST Chemistry WebBook:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14337-01-0 "CAS Registry Number" xref: Gmelin:14915 "Gmelin Registry Number" is_a: CHEBI:33264 is_a: CHEBI:36876 [Term] id: CHEBI:29796 name: oxidodinitrate(.1-) synonym: "N2O(.-)" RELATED [IUPAC:] synonym: "[N2O](.-)" RELATED [ChEBI:] synonym: "oxidodinitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O/c1-2-3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29900 name: oxidoiodate(.2-) synonym: "IO(.2-)" RELATED [IUPAC:] synonym: "[IO](.2-)" RELATED [ChEBI:] synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O-][I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37751 [Term] id: CHEBI:29272 name: oxidonitrate(2.1-) (triplet) synonym: "NO((2.)-)" RELATED [IUPAC:] synonym: "oxidonitrate(2.1-) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "[N][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:455 "Gmelin Registry Number" is_a: CHEBI:35196 is_a: CHEBI:36876 [Term] id: CHEBI:29824 name: oxidosulfate(.1-) synonym: "SO(.-)" RELATED [IUPAC:] synonym: "[SO](.-)" RELATED [ChEBI:] synonym: "oxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "[O][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HOS/c1-2/h2H/p-1/fOS/h2h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:430198 "Gmelin Registry Number" is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:29382 name: ozonide synonym: "O3(.-)" RELATED [IUPAC:] synonym: "Ozone anion" RELATED [NIST Chemistry WebBook:] synonym: "[O3](.-)" RELATED [ChEBI:] synonym: "ozonide" EXACT [IUPAC:] synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] synonym: "[O]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3/c1-3-2/h1H/p-1/fO3/h1h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:12596-80-4 "CAS Registry Number" xref: NIST Chemistry WebBook:12596-80-4 "CAS Registry Number" xref: Gmelin:25183 "Gmelin Registry Number" is_a: CHEBI:33265 is_a: CHEBI:36876 [Term] id: CHEBI:29215 name: selenide(.1-) synonym: "Se(.-)" RELATED [IUPAC:] synonym: "selanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36904 [Term] id: CHEBI:30454 name: telluride(.1-) synonym: "Te(.-)" RELATED [IUPAC:] synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36660 is_a: CHEBI:36876 [Term] id: CHEBI:30138 name: trihydridoaluminate(.1-) synonym: "AlH3(.-)" RELATED [IUPAC:] synonym: "[AlH3](.-)" RELATED [ChEBI:] synonym: "alumanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoaluminate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3H/q-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:404313 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:36876 [Term] id: CHEBI:30289 name: trihydridoantimonate(.1-) synonym: "SbH3(.-)" RELATED [IUPAC:] synonym: "[SbH3](.-)" RELATED [ChEBI:] synonym: "stibanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb.3H/q-1;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:36918 [Term] id: CHEBI:29843 name: trihydridoarsenate(.1-) synonym: "AsH3(.-)" RELATED [IUPAC:] synonym: "[AsH3](.-)" RELATED [ChEBI:] synonym: "arsanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoarsenate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3/h1H3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35822 is_a: CHEBI:36876 [Term] id: CHEBI:30424 name: trihydridobismuthate(.1-) synonym: "BiH3(.-)" RELATED [IUPAC:] synonym: "[BiH3](.-)" RELATED [ChEBI:] synonym: "bismuthanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.3H/q-1;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:37197 [Term] id: CHEBI:30153 name: trihydridoborate(.1-) synonym: "BH3(.-)" RELATED [IUPAC:] synonym: "[BH3](.-)" RELATED [ChEBI:] synonym: "borane anion" RELATED [NIST Chemistry WebBook:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoborate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3/h1H3/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:34518-80-4 "CAS Registry Number" xref: Gmelin:45 "Gmelin Registry Number" is_a: CHEBI:33588 is_a: CHEBI:36876 [Term] id: CHEBI:29422 name: trihydridonitrate(.1-) synonym: "(NH3)(.-)" RELATED [IUPAC:] synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "[H][N-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N/h1H3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:322709 "Gmelin Registry Number" is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:30281 name: trihydridophosphate(.1-) synonym: "PH3(.-)" RELATED [IUPAC:] synonym: "[PH3](.-)" RELATED [ChEBI:] synonym: "phosphanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H][P-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3P/h1H3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35879 is_a: CHEBI:36876 [Term] id: CHEBI:29795 name: trioxidonitrate(.2-) synonym: "NO3(.2-)" RELATED [IUPAC:] synonym: "[NO3](.2-)" RELATED [ChEBI:] synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]N([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:30199 name: trioxidosilicate(.1-) synonym: "SiO3 radical anion" RELATED [NIST Chemistry WebBook:] synonym: "SiO3(.-)" RELATED [IUPAC:] synonym: "[SiO3](.-)" RELATED [ChEBI:] synonym: "trioxidosilicate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Si" RELATED FORMULA [ChEBI:] synonym: "[O][Si]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O3Si/c1-4(2)3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:33327 [Term] id: CHEBI:29394 name: trioxidosulfidosulfate(.1-) synonym: "S2O3(.-)" RELATED [IUPAC:] synonym: "SO3S(.-)" RELATED [IUPAC:] synonym: "[SO3S](.-)" RELATED [ChEBI:] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:] synonym: "O3S2" RELATED FORMULA [ChEBI:] synonym: "[O]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 is_a: CHEBI:48154 [Term] id: CHEBI:30478 name: trioxidotellurate(.1-) synonym: "TeO3(.-)" RELATED [IUPAC:] synonym: "[TeO3](.-)" RELATED [ChEBI:] synonym: "trioxidotellurate(.1-)" EXACT [ChEBI:] synonym: "O3Te" RELATED FORMULA [ChEBI:] synonym: "[O][Te]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3Te/c1-4(2)3/h(H,1,2)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:36876 [Term] id: CHEBI:29399 name: trisulfide(.1-) synonym: "[S3](.-)" RELATED [IUPAC:] synonym: "[SSS](.-)" RELATED [IUPAC:] synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trisulfide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "[S]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HS3/c1-3-2/h1H/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:33413 is_a: CHEBI:36876 [Term] id: CHEBI:29341 name: hydridonitrate(.1-) synonym: "NH(.-)" RELATED [IUPAC:] synonym: "azanidyl" RELATED [IUPAC:] synonym: "hydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 is_a: CHEBI:36876 [Term] id: CHEBI:36877 name: organic radical anions synonym: "organic anion radical" RELATED [ChEBI:] synonym: "organic radical anion" RELATED [ChEBI:] is_a: CHEBI:36873 is_a: CHEBI:36880 is_a: CHEBI:25696 [Term] id: CHEBI:29788 name: (dioxido)oxidocarbonate(.1-) synonym: "(dioxido)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OCOO(.-)" RELATED [IUPAC:] synonym: "oxidoperoxidocarbonate(.1-)" RELATED [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]O[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO3/c2-1-4-3/h3H/p-1/fCO3/h3h/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:29790 is_a: CHEBI:36877 [Term] id: CHEBI:29817 name: (hydridonitrato)oxidocarbonate(.1-) synonym: "(hydridonitrato)oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HNCO(.-)" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/p-1/fCHNO/h2H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:30252 name: disulfidocarbonate(.1-) synonym: "CS2(.-)" RELATED [IUPAC:] synonym: "[CS2](.-)" RELATED [ChEBI:] synonym: "carbon disulfide anion" RELATED [NIST Chemistry WebBook:] synonym: "disulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CS2" RELATED FORMULA [ChEBI:] synonym: "[S-][C]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHS2/c2-1-3/h(H,2,3)/p-1/fCS2/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12122-00-8 "CAS Registry Number" xref: Beilstein:5491564 "Beilstein Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29818 name: hydroxidonitridocarbonate(.1-) synonym: "HOCN(.-)" RELATED [IUPAC:] synonym: "hydroxidonitridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O[C]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/f/h3H" RELATED InChI [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_acid_of CHEBI:29812 [Term] id: CHEBI:29440 name: methanuidyl synonym: "[CH4](.-)" RELATED [IUPAC:] synonym: "methanuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4/h1H4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:29812 name: nitridooxidocarbonate(.2-) synonym: "OCN(.2-)" RELATED [IUPAC:] synonym: "nitridooxidocarbonate(.2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:36877 relationship: is_conjugate_base_of CHEBI:29818 [Term] id: CHEBI:29819 name: oxalonitrile(.1-) synonym: "(CN)2(.-)" RELATED [IUPAC:] synonym: "NCCN(.-)" RELATED [IUPAC:] synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "[N-]=[C]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2N2/c3-1-2-4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1852928 "Beilstein Registry Number" is_a: CHEBI:36877 [Term] id: CHEBI:29335 name: oxidocarbonate(.1-) synonym: "CO(.-)" RELATED [IUPAC:] synonym: "[CO](.-)" RELATED [ChEBI:] synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:130147 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:29325 name: oxidooxomethyl synonym: "CO2(.-)" RELATED [IUPAC:] synonym: "OCO(.-)" RELATED [IUPAC:] synonym: "[CO2](.-)" RELATED [ChEBI:] synonym: "carbon dioxide anion" RELATED [NIST Chemistry WebBook:] synonym: "carboxyl radical" RELATED [ChemIDplus:] synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidocarbonyl" RELATED [IUPAC:] synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] synonym: "[O-][C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)/p-1/fCO2/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14485-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:14485-07-5 "CAS Registry Number" xref: Beilstein:1902717 "Beilstein Registry Number" xref: Gmelin:990 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36877 [Term] id: CHEBI:30255 name: sulfidocarbonate(.1-) synonym: "CS(.-)" RELATED [IUPAC:] synonym: "sulfidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C-]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CS/c1-2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36877 [Term] id: CHEBI:25696 name: organic anions synonym: "organic anion" RELATED [ChEBI:] is_a: CHEBI:25699 is_a: CHEBI:22563 [Term] id: CHEBI:35367 name: thiocarboxylic acid anions synonym: "thiocarboxylates" RELATED [ChEBI:] is_a: CHEBI:25696 [Term] id: CHEBI:30320 name: thioacetate alt_id: CHEBI:15233 alt_id: CHEBI:26951 synonym: "Thioacetat" RELATED [ChEBI:] synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "thioacetate" EXACT [IntEnz:] synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3OS" RELATED FORMULA [ChEBI:] synonym: "CC([S-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3OS/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1848542 "Beilstein Registry Number" xref: Gmelin:323277 "Gmelin Registry Number" xref: Beilstein:3903387 "Beilstein Registry Number" xref: ChemIDplus:29632-72-2 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:26952 is_a: CHEBI:35367 [Term] id: CHEBI:35604 name: carbon oxoanions synonym: "carbon oxoanion" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:36963 [Term] id: CHEBI:41609 name: carbonate alt_id: CHEBI:29201 alt_id: CHEBI:41605 synonym: "CO3(2-)" RELATED [ChEBI:] synonym: "Karbonat" RELATED [ChEBI:] synonym: "[CO3](2-)" RELATED [IUPAC:] synonym: "carbonate" EXACT [IUPAC:] synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBONATE ION" RELATED [MSDchem:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1559 "Gmelin Registry Number" xref: Beilstein:3600898 "Beilstein Registry Number" xref: ChemIDplus:3812-32-6 "CAS Registry Number" xref: MSDchem:CO3 "MSDchem" relationship: is_part_of CHEBI:46721 is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:17544 [Term] id: CHEBI:29376 name: trioxidocarbonate(.1-) synonym: "(CO3)(.-)" RELATED [IUPAC:] synonym: "CO3(.-)" RELATED [IUPAC:] synonym: "carbonate radical" RELATED [ChEBI:] synonym: "trioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO3" RELATED FORMULA [ChEBI:] synonym: "[O]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/p-1/fCO3/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8677674 "Beilstein Registry Number" is_a: CHEBI:35604 relationship: is_conjugate_base_of CHEBI:29789 [Term] id: CHEBI:17544 name: hydrogencarbonate alt_id: CHEBI:5589 alt_id: CHEBI:22863 alt_id: CHEBI:13363 alt_id: CHEBI:40961 synonym: "HCO(3)(-)" RELATED [UniProt:] synonym: "HCO3(-)" RELATED [IUPAC:] synonym: "[CO2(OH)](-)" RELATED [IUPAC:] synonym: "bicarbonate" RELATED [IntEnz:] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Acid carbonate" RELATED [KEGG COMPOUND:] synonym: "Bicarbonate" RELATED [KEGG COMPOUND:] synonym: "HCO3-" RELATED [KEGG COMPOUND:] synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "HCO3(-)" RELATED [IntEnz:] synonym: "BICARBONATE ION" RELATED [MSDchem:] synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHO3/h2H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3903504 "Beilstein Registry Number" xref: Gmelin:49249 "Gmelin Registry Number" xref: ChemIDplus:71-52-3 "CAS Registry Number" xref: KEGG COMPOUND:C00288 "KEGG COMPOUND" xref: MSDchem:BCT "MSDchem" is_a: CHEBI:35604 relationship: is_conjugate_acid_of CHEBI:41609 relationship: is_conjugate_base_of CHEBI:28976 [Term] id: CHEBI:38222 name: hydrocarbyl anions is_a: CHEBI:25696 [Term] id: CHEBI:29438 name: methanide synonym: "lambda(2)-methanuide" RELATED [IUPAC:] synonym: "CH3(-)" RELATED [IUPAC:] synonym: "[CH3](-)" RELATED [ChEBI:] synonym: "methanide" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl anion" RELATED [IUPAC:] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3/h1H3/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15194-58-8 "CAS Registry Number" xref: Beilstein:1813938 "Beilstein Registry Number" xref: Gmelin:259263 "Gmelin Registry Number" is_a: CHEBI:38222 relationship: is_conjugate_base_of CHEBI:16183 relationship: is_conjugate_acid_of CHEBI:29360 [Term] id: CHEBI:29361 name: methanidyl group synonym: "-CH2(-)" RELATED [IUPAC:] synonym: "methanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29438 [Term] id: CHEBI:30081 name: dicarbide(2-) synonym: "C2(2-)" RELATED [IUPAC:] synonym: "[C2](2-)" RELATED [ChEBI:] synonym: "acetylenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylide" RELATED [IUPAC:] synonym: "dicarbide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynediide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C-]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2/c1-2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:141177 "Gmelin Registry Number" is_a: CHEBI:33420 is_a: CHEBI:38222 [Term] id: CHEBI:29360 name: methanediide synonym: "CH2(2-)" RELATED [IUPAC:] synonym: "[CH2](2-)" RELATED [ChEBI:] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[H][C--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2/h1H2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:322698 "Gmelin Registry Number" xref: Beilstein:5915711 "Beilstein Registry Number" is_a: CHEBI:38222 relationship: is_conjugate_base_of CHEBI:29438 [Term] id: CHEBI:50335 name: organic nitrogen anions synonym: "organic nitrogen anion" RELATED [ChEBI:] is_a: CHEBI:25696 is_a: CHEBI:35352 [Term] id: CHEBI:33127 name: sulfadiazinate synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N4O2S" RELATED FORMULA [ChEBI:] synonym: "NC1=CC=C(C=C1)S(=O)(=O)[N-]C2=NC=CC=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:332468 "Gmelin Registry Number" xref: Beilstein:4148387 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:9328 relationship: is_part_of CHEBI:9142 is_a: CHEBI:50335 [Term] id: CHEBI:49199 name: rabeprazole(1-) synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N3O3S" RELATED FORMULA [ChEBI:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:8769 relationship: is_conjugate_base_of CHEBI:8768 is_a: CHEBI:50335 [Term] id: CHEBI:46818 name: urate anions relationship: is_part_of CHEBI:46819 is_a: CHEBI:25696 [Term] id: CHEBI:30848 name: urate(1-) alt_id: CHEBI:15290 synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)" RELATED [ChemIDplus:] synonym: "uric acid monoanion" RELATED [ChEBI:] synonym: "uric acid, ion(1-)" RELATED [ChemIDplus:] synonym: "urate" RELATED [IntEnz:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:3106-08-9 "CAS Registry Number" is_a: CHEBI:46818 relationship: is_conjugate_base_of CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:27216 [Term] id: CHEBI:46820 name: 2,6,8-trihydroxypurin-7-ide synonym: "2,6,8-trihydroxypurin-7-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2[n-]c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1/f/h10-12H" RELATED InChI [ChEBI:] xref: Gmelin:2040247 "Gmelin Registry Number" is_a: CHEBI:30848 relationship: is_conjugate_base_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46821 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46824 relationship: is_conjugate_acid_of CHEBI:46826 [Term] id: CHEBI:46821 name: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C1=NC2=C(NC(=O)N2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h6-7,9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1484534 "Gmelin Registry Number" xref: Beilstein:7814420 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46824 [Term] id: CHEBI:46822 name: 2,8-dihydroxy-1H-purin-6-olate synonym: "2,8-dihydroxy-1H-purin-6-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c([O-])c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h9,11-12H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:8628306 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46821 relationship: is_tautomer_of CHEBI:46820 relationship: is_conjugate_base_of CHEBI:46823 relationship: is_tautomer_of CHEBI:46824 [Term] id: CHEBI:46824 name: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]c1nc2NC(=O)NC(=O)c2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1/fC5H3N4O3/h6,8-9H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5048655 "Beilstein Registry Number" is_a: CHEBI:30848 relationship: is_tautomer_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46821 [Term] id: CHEBI:27216 name: urate(2-) synonym: "urate dianion" RELATED [ChEBI:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25810 relationship: is_conjugate_base_of CHEBI:30848 is_a: CHEBI:46818 [Term] id: CHEBI:46825 name: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "[O-]C1=Nc2nc([O-])[nH]c2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2/fC5H2N4O3/h6,9H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:27216 relationship: is_tautomer_of CHEBI:46826 [Term] id: CHEBI:46826 name: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide synonym: "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H2N4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2=C([N-]C(=O)N2)C(=O)[N-]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2/fC5H2N4O3/h7-8H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:27216 relationship: is_tautomer_of CHEBI:46825 relationship: is_conjugate_base_of CHEBI:46820 [Term] id: CHEBI:36916 name: cations alt_id: CHEBI:23058 alt_id: CHEBI:3473 def: "A cation is a monoatomic or polyatomic species having one or more elementary charges of the proton." [] synonym: "cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Cation" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01373 "KEGG COMPOUND" is_a: CHEBI:24870 relationship: is_part_of CHEBI:24866 [Term] id: CHEBI:33702 name: polyatomic cations def: "A polyatomic cation is a cation consisting of more than one atom." [] synonym: "polyatomic cation" RELATED [ChEBI:] is_a: CHEBI:36916 is_a: CHEBI:36358 [Term] id: CHEBI:33703 name: amino-acid cations synonym: "amino acid cation" RELATED [ChEBI:] synonym: "amino-acid cation" RELATED [ChEBI:] is_a: CHEBI:33702 [Term] id: CHEBI:33719 name: alpha-amino-acid cations synonym: "alpha-amino acid cations" RELATED [ChEBI:] synonym: "alpha-amino-acid cation" RELATED [ChEBI:] is_a: CHEBI:33703 [Term] id: CHEBI:32440 name: alaninium synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "alanine cation" RELATED [JCBN:] synonym: "alaninium" EXACT [JCBN:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:362663 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:16449 [Term] id: CHEBI:32432 name: L-alaninium synonym: "(1S)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "L-alanine cation" RELATED [JCBN:] synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:362664 "Gmelin Registry Number" is_a: CHEBI:32440 relationship: is_enantiomer_of CHEBI:32436 relationship: is_conjugate_acid_of CHEBI:16977 [Term] id: CHEBI:32436 name: D-alaninium synonym: "(1R)-1-carboxyethanaminium" RELATED [IUPAC:] synonym: "D-alanine cation" RELATED [JCBN:] synonym: "D-alaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32440 relationship: is_enantiomer_of CHEBI:32432 relationship: is_conjugate_acid_of CHEBI:15570 [Term] id: CHEBI:32458 name: cysteinium synonym: "1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "1-carboxy-2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2cys(+)" RELATED [IUPAC:] synonym: "cysteine cation" RELATED [JCBN:] synonym: "cysteinium" EXACT [JCBN:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:325859 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:35237 [Term] id: CHEBI:32451 name: D-cysteinium synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "D-cysteine cation" RELATED [JCBN:] synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:363237 "Gmelin Registry Number" is_a: CHEBI:32458 relationship: is_enantiomer_of CHEBI:32445 relationship: is_conjugate_acid_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:35236 [Term] id: CHEBI:32445 name: L-cysteinium synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI:] synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC:] synonym: "L-cysteine cation" RELATED [JCBN:] synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteinium(1+)" RELATED [ChEBI:] synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2S/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:325860 "Gmelin Registry Number" is_a: CHEBI:32458 relationship: is_enantiomer_of CHEBI:32451 relationship: is_conjugate_acid_of CHEBI:17561 relationship: is_conjugate_acid_of CHEBI:35235 [Term] id: CHEBI:32505 name: phenylalaninium synonym: "1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "phenylalanine cation" RELATED [JCBN:] synonym: "phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:28044 [Term] id: CHEBI:32487 name: L-phenylalaninium synonym: "(1S)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "L-phenylalanine cation" RELATED [JCBN:] synonym: "L-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:32505 relationship: is_enantiomer_of CHEBI:32495 relationship: is_conjugate_acid_of CHEBI:17295 [Term] id: CHEBI:32495 name: D-phenylalaninium synonym: "(1R)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC:] synonym: "D-phenylalanine cation" RELATED [JCBN:] synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:32505 relationship: is_enantiomer_of CHEBI:32487 relationship: is_conjugate_acid_of CHEBI:16998 [Term] id: CHEBI:32507 name: glycinium synonym: "H2gly(+)" RELATED [IUPAC:] synonym: "NH3(+)-CH2-COOH" RELATED [IUPAC:] synonym: "carboxymethanaminium" RELATED [IUPAC:] synonym: "glycine cation" RELATED [JCBN:] synonym: "glycinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6NO2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1/fC2H6NO2/h3-4H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:323509 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15428 [Term] id: CHEBI:32531 name: histidinium(1+) synonym: "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "histidine monocation" RELATED [JCBN:] synonym: "histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinium(1+)" EXACT [JCBN:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1=CNC=[NH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27570 relationship: is_conjugate_base_of CHEBI:32532 [Term] id: CHEBI:32526 name: D-histidinium(1+) synonym: "(2R)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "D-histidine monocation" RELATED [JCBN:] synonym: "D-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidinium(1+)" EXACT [JCBN:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC1=CNC=[NH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:279474 "Gmelin Registry Number" is_a: CHEBI:32531 relationship: is_enantiomer_of CHEBI:32513 relationship: is_conjugate_acid_of CHEBI:27947 relationship: is_conjugate_base_of CHEBI:32527 [Term] id: CHEBI:29981 name: D-histidinium residue synonym: "-D-HisH(+)-" RELATED [JCBN:] synonym: "D-HisH(+)" RELATED [JCBN:] synonym: "D-histidinium residue" EXACT [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32536 relationship: is_enantiomer_of CHEBI:29982 relationship: is_substituent_group_from CHEBI:32526 relationship: is_conjugate_acid_of CHEBI:29980 [Term] id: CHEBI:32513 name: L-histidinium(1+) synonym: "(2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC:] synonym: "L-histidine monocation" RELATED [JCBN:] synonym: "L-histidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinium(1+)" EXACT [JCBN:] synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1=CNC=[NH+]1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1245285 "Gmelin Registry Number" is_a: CHEBI:32531 relationship: is_enantiomer_of CHEBI:32526 relationship: is_conjugate_base_of CHEBI:32512 relationship: is_conjugate_acid_of CHEBI:15971 [Term] id: CHEBI:29982 name: L-histidinium residue synonym: "-HisH(+)-" RELATED [JCBN:] synonym: "L-histidinium residue" EXACT [JCBN:] synonym: "HisH(+)" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32536 relationship: is_enantiomer_of CHEBI:29981 relationship: is_substituent_group_from CHEBI:32513 relationship: is_conjugate_acid_of CHEBI:29979 [Term] id: CHEBI:32536 name: histidinium residue synonym: "histidinium residue" EXACT [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32531 relationship: is_conjugate_acid_of CHEBI:32535 [Term] id: CHEBI:32532 name: histidinium(2+) synonym: "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "histidine dication" RELATED [JCBN:] synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "histidinium(2+)" EXACT [JCBN:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CC1=CNC=[NH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2" RELATED InChI [ChEBI:] xref: Gmelin:1151904 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32531 [Term] id: CHEBI:32527 name: D-histidinium(2+) synonym: "4-[(2R)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "D-histidine dication" RELATED [ChEBI:] synonym: "D-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-histidinium(2+)" EXACT [JCBN:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CC1=CNC=[NH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:32532 relationship: is_enantiomer_of CHEBI:32512 relationship: is_conjugate_acid_of CHEBI:32526 [Term] id: CHEBI:32512 name: L-histidinium(2+) synonym: "4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" RELATED [IUPAC:] synonym: "L-histidine dication" RELATED [JCBN:] synonym: "L-histidinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidinium(2+)" EXACT [JCBN:] synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CC1=CNC=[NH+]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1151903 "Gmelin Registry Number" is_a: CHEBI:32532 relationship: is_enantiomer_of CHEBI:32527 relationship: is_conjugate_acid_of CHEBI:32513 [Term] id: CHEBI:32613 name: isoleucinium synonym: "rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "H2ile(+)" RELATED [IUPAC:] synonym: "isoleucine cation" RELATED [JCBN:] synonym: "isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1651827 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:24898 [Term] id: CHEBI:32605 name: L-isoleucinium synonym: "(1S,2S)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "L-isoleucine cation" RELATED [JCBN:] synonym: "L-isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32613 relationship: is_enantiomer_of CHEBI:32609 relationship: is_conjugate_acid_of CHEBI:17191 [Term] id: CHEBI:32609 name: D-isoleucinium synonym: "(1R,2R)-1-carboxy-2-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "D-isoleucine cation" RELATED [JCBN:] synonym: "D-isoleucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32613 relationship: is_enantiomer_of CHEBI:32605 relationship: is_conjugate_acid_of CHEBI:27730 [Term] id: CHEBI:32564 name: lysinium(1+) synonym: "2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "lysine monocation" RELATED [JCBN:] synonym: "lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "lysinium(1+)" EXACT [JCBN:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:25094 relationship: is_conjugate_base_of CHEBI:32565 [Term] id: CHEBI:32557 name: D-lysinium(1+) synonym: "(2R)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "D-lysine monocation" RELATED [JCBN:] synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysinium(1+)" EXACT [JCBN:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32564 relationship: is_enantiomer_of CHEBI:32551 relationship: is_conjugate_acid_of CHEBI:16855 relationship: is_conjugate_base_of CHEBI:32558 [Term] id: CHEBI:29970 name: D-lysinium residue synonym: "D-LysH(+)" RELATED [ChEBI:] synonym: "D-lysinium residue" EXACT [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32579 relationship: is_enantiomer_of CHEBI:29969 relationship: is_conjugate_acid_of CHEBI:29968 relationship: is_substituent_group_from CHEBI:32557 [Term] id: CHEBI:32551 name: L-lysinium(1+) synonym: "(2S)-2,6-diammoniohexanoate" RELATED [IUPAC:] synonym: "L-lysine monocation" RELATED [JCBN:] synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysinium(1+)" EXACT [JCBN:] synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1/fC6H15N2O2/h7-8H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1149956 "Gmelin Registry Number" is_a: CHEBI:32564 relationship: is_enantiomer_of CHEBI:32557 relationship: is_conjugate_acid_of CHEBI:18019 relationship: is_conjugate_base_of CHEBI:32552 [Term] id: CHEBI:29969 name: L-lysinium residue synonym: "L-lysinium residue" EXACT [JCBN:] synonym: "LysH(+)" RELATED [ChEBI:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32579 relationship: is_enantiomer_of CHEBI:29970 relationship: is_conjugate_acid_of CHEBI:29967 relationship: is_substituent_group_from CHEBI:32551 [Term] id: CHEBI:32579 name: lysinium residue synonym: "lysinium residue" EXACT [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:32568 is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32564 [Term] id: CHEBI:32565 name: lysinium(2+) synonym: "1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "lysine dication" RELATED [JCBN:] synonym: "lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "lysinium(2+)" EXACT [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32564 [Term] id: CHEBI:32558 name: D-lysinium(2+) synonym: "(1R)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "D-lysine dication" RELATED [JCBN:] synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysinium(2+)" EXACT [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:32565 relationship: is_enantiomer_of CHEBI:32552 relationship: is_conjugate_acid_of CHEBI:32557 [Term] id: CHEBI:32552 name: L-lysinium(2+) synonym: "(1S)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC:] synonym: "L-lysine dication" RELATED [JCBN:] synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysinium(2+)" EXACT [JCBN:] synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1/fC6H16N2O2/h7-9H/q+2" RELATED InChI [ChEBI:] xref: Gmelin:1068715 "Gmelin Registry Number" is_a: CHEBI:32565 relationship: is_enantiomer_of CHEBI:32558 relationship: is_conjugate_acid_of CHEBI:32551 [Term] id: CHEBI:32628 name: leucinium synonym: "1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "H2leu(+)" RELATED [IUPAC:] synonym: "leucine cation" RELATED [JCBN:] synonym: "leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1651836 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:25017 [Term] id: CHEBI:32624 name: D-leucinium synonym: "(1R)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "D-leucine cation" RELATED [JCBN:] synonym: "D-leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:363610 "Gmelin Registry Number" is_a: CHEBI:32628 relationship: is_conjugate_acid_of CHEBI:28225 relationship: is_enantiomer_of CHEBI:32620 [Term] id: CHEBI:32620 name: L-leucinium synonym: "(1S)-1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC:] synonym: "L-leucine cation" RELATED [JCBN:] synonym: "L-leucinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1/fC6H14NO2/h7-8H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32628 relationship: is_enantiomer_of CHEBI:32624 relationship: is_conjugate_acid_of CHEBI:15603 [Term] id: CHEBI:32646 name: methioninium synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "H2met(+)" RELATED [IUPAC:] synonym: "methionine cation" RELATED [JCBN:] synonym: "methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:326567 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:16811 [Term] id: CHEBI:32638 name: D-methioninium synonym: "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "D-methionine cation" RELATED [JCBN:] synonym: "D-methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32646 relationship: is_conjugate_acid_of CHEBI:16867 relationship: is_enantiomer_of CHEBI:32632 [Term] id: CHEBI:32632 name: L-methioninium synonym: "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC:] synonym: "L-methionine cation" RELATED [JCBN:] synonym: "L-methioninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:] synonym: "CSCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2S/h6-7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1568767 "Gmelin Registry Number" is_a: CHEBI:32646 relationship: is_conjugate_acid_of CHEBI:16643 relationship: is_enantiomer_of CHEBI:32638 [Term] id: CHEBI:32661 name: asparaginium synonym: "3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "H2asp(+)" RELATED [IUPAC:] synonym: "asparagine cation" RELATED [JCBN:] synonym: "asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:22653 [Term] id: CHEBI:32657 name: D-asparaginium synonym: "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "D-asparagine cation" RELATED [JCBN:] synonym: "D-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32661 relationship: is_conjugate_acid_of CHEBI:28159 relationship: is_enantiomer_of CHEBI:32651 [Term] id: CHEBI:32651 name: L-asparaginium synonym: "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium" RELATED [IUPAC:] synonym: "L-asparagine cation" RELATED [JCBN:] synonym: "L-asparaginium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)C[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1/fC4H9N2O3/h5,8H,6H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32661 relationship: is_conjugate_acid_of CHEBI:17196 relationship: is_enantiomer_of CHEBI:32657 [Term] id: CHEBI:32872 name: prolinium synonym: "2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "H2pro(+)" RELATED [IUPAC:] synonym: "proline cation" RELATED [JCBN:] synonym: "prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:26271 is_a: CHEBI:26273 [Term] id: CHEBI:32868 name: D-prolinium synonym: "(2R)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "D-proline cation" RELATED [JCBN:] synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:363492 "Gmelin Registry Number" is_a: CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:16313 relationship: is_enantiomer_of CHEBI:32864 [Term] id: CHEBI:32864 name: L-prolinium synonym: "(2S)-2-carboxypyrrolidinium" RELATED [IUPAC:] synonym: "L-proline cation" RELATED [JCBN:] synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CCC[NH2+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/fC5H10NO2/h6-7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:363493 "Gmelin Registry Number" is_a: CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:17203 relationship: is_enantiomer_of CHEBI:32868 [Term] id: CHEBI:44813 name: N,N-dimethyl-L-prolinium alt_id: CHEBI:44810 alt_id: CHEBI:21451 synonym: "1,1-DIMETHYL-PROLINIUM" RELATED [MSDchem:] synonym: "(2S)-2-carboxy-1,1-dimethylpyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+]1(C)CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:PBE "MSDchem" xref: Beilstein:4132815 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:32864 is_a: CHEBI:46701 is_a: CHEBI:21752 relationship: is_conjugate_acid_of CHEBI:35280 [Term] id: CHEBI:35280 name: L-proline betaine alt_id: CHEBI:26272 alt_id: CHEBI:9247 alt_id: CHEBI:26748 synonym: "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-carboxylato-1,1-dimethylpyrrolidinium" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-L-proline" RELATED [ChEBI:] synonym: "proline betaine" RELATED [ChEBI:] synonym: "Stachydrine" RELATED [KEGG COMPOUND:] synonym: "C7H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1(C)CCC[C@H]1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3542403 "Beilstein Registry Number" xref: KEGG COMPOUND:471-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C10172 "KEGG COMPOUND" xref: ChemIDplus:471-87-4 "CAS Registry Number" is_a: CHEBI:21752 relationship: is_conjugate_base_of CHEBI:44813 relationship: has_functional_parent CHEBI:32864 is_a: CHEBI:22860 [Term] id: CHEBI:32679 name: glutaminium synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "H2gln(+)" RELATED [IUPAC:] synonym: "glutamine cation" RELATED [JCBN:] synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:28300 [Term] id: CHEBI:32673 name: D-glutaminium synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "D-glutamine cation" RELATED [JCBN:] synonym: "D-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32679 relationship: is_conjugate_acid_of CHEBI:17061 relationship: is_enantiomer_of CHEBI:32666 [Term] id: CHEBI:32666 name: L-glutaminium synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC:] synonym: "L-glutamine cation" RELATED [JCBN:] synonym: "L-glutaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1/fC5H11N2O3/h6,9H,7H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32679 relationship: is_conjugate_acid_of CHEBI:18050 relationship: is_enantiomer_of CHEBI:32673 [Term] id: CHEBI:32696 name: argininium(1+) synonym: "2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "H2arg(+)" RELATED [IUPAC:] synonym: "arginine monocation" RELATED [JCBN:] synonym: "argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "argininium(1+)" EXACT [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1345599 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:29016 [Term] id: CHEBI:32689 name: D-argininium(1+) synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "D-arginine monocation" RELATED [JCBN:] synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-argininium(1+)" EXACT [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1345600 "Gmelin Registry Number" is_a: CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:15816 relationship: is_enantiomer_of CHEBI:32682 relationship: is_conjugate_base_of CHEBI:32690 [Term] id: CHEBI:29966 name: D-argininium residue synonym: "D-ArgH(+)" RELATED [ChEBI:] synonym: "D-argininium residue" EXACT [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32699 relationship: is_enantiomer_of CHEBI:29965 relationship: is_substituent_group_from CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:29953 [Term] id: CHEBI:32682 name: L-argininium(1+) synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN:] synonym: "L-arginine monocation" RELATED [JCBN:] synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-argininium(1+)" EXACT [JCBN:] synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1/fC6H15N4O2/h7,10H,8-9H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1345601 "Gmelin Registry Number" is_a: CHEBI:32696 relationship: is_enantiomer_of CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:16467 relationship: is_conjugate_base_of CHEBI:32683 [Term] id: CHEBI:29965 name: L-argininium residue synonym: "L-argininium residue" EXACT [JCBN:] synonym: "ArgH(+)" RELATED [ChEBI:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33727 is_a: CHEBI:32699 relationship: is_enantiomer_of CHEBI:29966 relationship: is_substituent_group_from CHEBI:32682 relationship: is_conjugate_acid_of CHEBI:29952 [Term] id: CHEBI:40785 name: (4R)-4-hydroxy-L-argininium residue synonym: "C-GAMMA-HYDROXY ARGININE" RELATED [MSDchem:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] xref: MSDchem:ARO "MSDchem" relationship: has_functional_parent CHEBI:29965 [Term] id: CHEBI:32699 name: argininium residue synonym: "argininium residue" EXACT [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 relationship: is_substituent_group_from CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:32700 [Term] id: CHEBI:32697 name: argininium(2+) synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" RELATED [ChEBI:] synonym: "H3arg(2+)" RELATED [IUPAC:] synonym: "arginine dication" RELATED [JCBN:] synonym: "argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "argininium(2+)" EXACT [JCBN:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:32696 [Term] id: CHEBI:32690 name: D-argininium(2+) synonym: "D-arginine dication" RELATED [JCBN:] synonym: "D-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-argininium(2+)" EXACT [JCBN:] synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:32689 relationship: is_enantiomer_of CHEBI:32683 [Term] id: CHEBI:32683 name: L-argininium(2+) synonym: "L-arginine dication" RELATED [JCBN:] synonym: "L-argininediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-argininium(2+)" EXACT [JCBN:] synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI:] synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1/fC6H16N4O2/h7,10-11H,8-9H2/q+2" RELATED InChI [ChEBI:] xref: Beilstein:4745613 "Beilstein Registry Number" is_a: CHEBI:32697 relationship: is_conjugate_acid_of CHEBI:32682 relationship: is_enantiomer_of CHEBI:32690 [Term] id: CHEBI:32846 name: serinium synonym: "1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "serine cation" RELATED [JCBN:] synonym: "serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1925675 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:17822 [Term] id: CHEBI:32841 name: D-serinium synonym: "(1R)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "D-serine cation" RELATED [JCBN:] synonym: "D-serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32846 relationship: is_conjugate_acid_of CHEBI:16523 relationship: is_enantiomer_of CHEBI:32837 [Term] id: CHEBI:32837 name: L-serinium synonym: "(1S)-1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC:] synonym: "L-serine cation" RELATED [JCBN:] synonym: "L-serinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1/fC3H8NO3/h4,6H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32846 relationship: is_enantiomer_of CHEBI:32841 relationship: is_conjugate_acid_of CHEBI:17115 [Term] id: CHEBI:32833 name: threoninium synonym: "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "threonine cation" RELATED [JCBN:] synonym: "threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:26986 [Term] id: CHEBI:32828 name: D-threoninium synonym: "(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "D-threonine cation" RELATED [JCBN:] synonym: "D-threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1/fC4H10NO3/h5,7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32833 relationship: is_enantiomer_of CHEBI:32822 relationship: is_conjugate_acid_of CHEBI:16398 [Term] id: CHEBI:32822 name: L-threoninium synonym: "(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium" RELATED [IUPAC:] synonym: "L-threonine cation" RELATED [JCBN:] synonym: "L-threoninium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1/fC4H10NO3/h5,7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32833 relationship: is_enantiomer_of CHEBI:32828 relationship: is_conjugate_acid_of CHEBI:16857 [Term] id: CHEBI:32754 name: selenocysteinium synonym: "1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine cation" RELATED [JCBN:] synonym: "selenocysteinium" EXACT [JCBN:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:9093 [Term] id: CHEBI:32751 name: D-selenocysteinium synonym: "(1S)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenocysteine cation" RELATED [JCBN:] synonym: "D-selenocysteinium" EXACT [JCBN:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32754 relationship: is_conjugate_acid_of CHEBI:30001 relationship: is_enantiomer_of CHEBI:32744 [Term] id: CHEBI:32744 name: L-selenocysteinium synonym: "(1R)-1-carboxy-2-selanylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteine cation" RELATED [JCBN:] synonym: "L-selenocysteinium" EXACT [JCBN:] synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2Se/h4-5H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32754 relationship: is_enantiomer_of CHEBI:32751 relationship: is_conjugate_acid_of CHEBI:16633 [Term] id: CHEBI:32860 name: valinium synonym: "1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "H2val(+)" RELATED [IUPAC:] synonym: "valine cation" RELATED [JCBN:] synonym: "valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1651060 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27266 [Term] id: CHEBI:32856 name: D-valinium synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "D-valine cation" RELATED [JCBN:] synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32860 relationship: is_enantiomer_of CHEBI:32852 relationship: is_conjugate_acid_of CHEBI:27477 [Term] id: CHEBI:32852 name: L-valinium synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC:] synonym: "L-valine cation" RELATED [JCBN:] synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32860 relationship: is_enantiomer_of CHEBI:32856 relationship: is_conjugate_acid_of CHEBI:16414 [Term] id: CHEBI:32728 name: tryptophanium synonym: "1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "Htrp(+)" RELATED [IUPAC:] synonym: "tryptophan cation" RELATED [JCBN:] synonym: "tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:27897 [Term] id: CHEBI:32717 name: D-tryptophanium synonym: "(1R)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "D-tryptophan cation" RELATED [JCBN:] synonym: "D-tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32728 relationship: is_enantiomer_of CHEBI:32704 relationship: is_conjugate_acid_of CHEBI:16296 [Term] id: CHEBI:32704 name: L-tryptophanium synonym: "(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium" RELATED [IUPAC:] synonym: "L-tryptophan cation" RELATED [JCBN:] synonym: "L-tryptophanium" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1/fC11H13N2O2/h12,14H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:32728 relationship: is_enantiomer_of CHEBI:32717 relationship: is_conjugate_acid_of CHEBI:16828 [Term] id: CHEBI:32786 name: tyrosinium synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "tyrosine cation" RELATED [JCBN:] synonym: "tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:18186 [Term] id: CHEBI:32775 name: D-tyrosinium synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "D-tyrosine cation" RELATED [JCBN:] synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:364976 "Gmelin Registry Number" is_a: CHEBI:32786 relationship: is_enantiomer_of CHEBI:32762 relationship: is_conjugate_acid_of CHEBI:28479 [Term] id: CHEBI:32762 name: L-tyrosinium synonym: "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC:] synonym: "L-tyrosine cation" RELATED [JCBN:] synonym: "L-tyrosinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1/fC9H12NO3/h10,12H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1150138 "Gmelin Registry Number" is_a: CHEBI:32786 relationship: is_enantiomer_of CHEBI:32775 relationship: is_conjugate_acid_of CHEBI:17895 [Term] id: CHEBI:36901 name: alpha-amino-acid radical cations synonym: "alpha-amino-acid cation radical" RELATED [ChEBI:] synonym: "alpha-amino-acid radical cation" RELATED [ChEBI:] is_a: CHEBI:33719 is_a: CHEBI:36881 is_a: CHEBI:33544 [Term] id: CHEBI:32729 name: tryptophanyl radical cation synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "Htrp(.+)" RELATED [IUPAC:] synonym: "tryptophan cation radical" RELATED [ChEBI:] synonym: "tryptophan radical cation" RELATED [ChEBI:] synonym: "tryptophan(.1+)" RELATED [ChEBI:] synonym: "tryptophanyl cation radical" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:36901 relationship: has_functional_parent CHEBI:27897 relationship: is_conjugate_acid_of CHEBI:32730 [Term] id: CHEBI:32724 name: D-tryptophanyl radical cation synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan cation radical" RELATED [ChEBI:] synonym: "D-tryptophan radical cation" RELATED [ChEBI:] synonym: "D-tryptophan(.1+)" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:32729 relationship: is_enantiomer_of CHEBI:32713 relationship: has_functional_parent CHEBI:16296 relationship: is_conjugate_acid_of CHEBI:32723 [Term] id: CHEBI:32726 name: D-tryptophanyl radical cation residue synonym: "-D-TrpH(.+)-" RELATED [ChEBI:] synonym: "D-Trp cation radical" RELATED [ChEBI:] synonym: "D-Trp radical cation" RELATED [ChEBI:] synonym: "D-TrpH(.+)" RELATED [ChEBI:] synonym: "D-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "D-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "D-tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32734 relationship: is_enantiomer_of CHEBI:32715 relationship: is_substituent_group_from CHEBI:32724 relationship: is_conjugate_acid_of CHEBI:32725 [Term] id: CHEBI:32713 name: L-tryptophanyl radical cation synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan cation radical" RELATED [ChEBI:] synonym: "L-tryptophan radical cation" RELATED [ChEBI:] synonym: "L-tryptophan(.1+)" RELATED [ChEBI:] synonym: "L-tryptophanyl cation radical" RELATED [ChEBI:] synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:6338890 "Beilstein Registry Number" xref: Beilstein:6420752 "Beilstein Registry Number" is_a: CHEBI:32729 relationship: is_enantiomer_of CHEBI:32724 relationship: has_functional_parent CHEBI:16828 relationship: is_conjugate_acid_of CHEBI:32712 [Term] id: CHEBI:32715 name: L-tryptophanyl radical cation residue synonym: "-TrpH(.+)-" RELATED [ChEBI:] synonym: "L-tryptophan cation radical residue" RELATED [ChEBI:] synonym: "L-tryptophan radical cation residue" RELATED [ChEBI:] synonym: "L-tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "Trp cation radical" RELATED [ChEBI:] synonym: "Trp radical cation" RELATED [ChEBI:] synonym: "TrpH(.+)" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:33727 is_a: CHEBI:32734 relationship: is_enantiomer_of CHEBI:32726 relationship: is_substituent_group_from CHEBI:32713 relationship: is_conjugate_acid_of CHEBI:32714 [Term] id: CHEBI:32734 name: tryptophanyl radical cation residue synonym: "tryptophan cation radical residue" RELATED [ChEBI:] synonym: "tryptophan radical cation residue" RELATED [ChEBI:] synonym: "tryptophanyl cation radical residue" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32729 relationship: is_conjugate_acid_of CHEBI:32733 [Term] id: CHEBI:32787 name: tyrosinyl radical cation synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine cation radical" RELATED [ChEBI:] synonym: "tyrosine radical cation" RELATED [ChEBI:] synonym: "tyrosine(.1+)" RELATED [ChEBI:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:8630624 "Beilstein Registry Number" is_a: CHEBI:36901 relationship: has_functional_parent CHEBI:18186 relationship: is_conjugate_acid_of CHEBI:32783 [Term] id: CHEBI:32776 name: D-tyrosinyl radical cation synonym: "D-tyrosine cation radical" RELATED [ChEBI:] synonym: "D-tyrosine radical cation" RELATED [ChEBI:] synonym: "D-tyrosine(.1+)" RELATED [ChEBI:] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:32787 relationship: is_enantiomer_of CHEBI:32763 relationship: is_conjugate_acid_of CHEBI:32777 relationship: has_functional_parent CHEBI:28479 [Term] id: CHEBI:32782 name: D-tyrosinyl radical cation residue synonym: "-D-TyrH(.+)-" RELATED [ChEBI:] synonym: "D-Tyr radical cation" RELATED [ChEBI:] synonym: "D-TyrH(.+)" RELATED [ChEBI:] synonym: "D-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "D-tyrosine radical cation residue" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32792 relationship: is_enantiomer_of CHEBI:32767 relationship: is_substituent_group_from CHEBI:32776 relationship: is_conjugate_acid_of CHEBI:32781 [Term] id: CHEBI:32763 name: L-tyrosinyl radical cation synonym: "L-tyrosine cation radical" RELATED [ChEBI:] synonym: "L-tyrosine radical cation" RELATED [ChEBI:] synonym: "L-tyrosine(.1+)" RELATED [ChEBI:] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([OH+])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:8993814 "Beilstein Registry Number" is_a: CHEBI:32787 relationship: is_enantiomer_of CHEBI:32776 relationship: is_conjugate_acid_of CHEBI:32759 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:32767 name: L-tyrosinyl radical cation residue synonym: "-TyrH(.+)-" RELATED [ChEBI:] synonym: "L-tyrosine cation radical residue" RELATED [ChEBI:] synonym: "L-tyrosine radical cation residue" RELATED [ChEBI:] synonym: "Tyr radical cation" RELATED [ChEBI:] synonym: "TyrH(.+)" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:33727 is_a: CHEBI:32792 relationship: is_enantiomer_of CHEBI:32782 relationship: is_substituent_group_from CHEBI:32763 relationship: is_conjugate_acid_of CHEBI:32766 [Term] id: CHEBI:32792 name: tyrosinyl radical cation residue synonym: "tyrosine cation radical residue" RELATED [ChEBI:] synonym: "tyrosine radical cation residue" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35415 is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32787 relationship: is_conjugate_acid_of CHEBI:32791 [Term] id: CHEBI:46912 name: ornithinium(1+) synonym: "2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine monocation" RELATED [JCBN:] synonym: "ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium(1+)" EXACT [JCBN:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_base_of CHEBI:46913 relationship: is_conjugate_acid_of CHEBI:18257 [Term] id: CHEBI:46911 name: L-ornithinium(1+) synonym: "(2S)-2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine monocation" RELATED [JCBN:] synonym: "L-ornithinium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(1+)" EXACT [JCBN:] synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H]([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1/fC5H13N2O2/h6-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:46912 relationship: is_conjugate_base_of CHEBI:44667 relationship: is_conjugate_acid_of CHEBI:15729 [Term] id: CHEBI:46913 name: ornithinium(2+) synonym: "1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithine dication" RELATED [JCBN:] synonym: "ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithinium(2+)" EXACT [JCBN:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCCC([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/fC5H14N2O2/h6-8H/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:46912 [Term] id: CHEBI:44667 name: L-ornithinium(2+) synonym: "(1S)-1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine dication" RELATED [JCBN:] synonym: "L-ornithinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithinium(2+)" EXACT [JCBN:] synonym: "ORNITHINE" RELATED [MSDchem:] synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]CCC[C@H]([NH3+])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1/fC5H14N2O2/h6-8H/q+2" RELATED InChI [ChEBI:] xref: Gmelin:1068689 "Gmelin Registry Number" xref: MSDchem:ORN_LFOH "MSDchem" is_a: CHEBI:46913 relationship: is_conjugate_acid_of CHEBI:46911 [Term] id: CHEBI:46842 name: sarcosinium synonym: "carboxy-N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:323778 "Gmelin Registry Number" is_a: CHEBI:33719 relationship: is_conjugate_acid_of CHEBI:15611 [Term] id: CHEBI:35274 name: ammonium ions def: "Ammonium, NH4(+), and derivatives formed by substitution by univalent groups." [] synonym: "azanium ions" RELATED [ChEBI:] relationship: is_part_of CHEBI:35276 is_a: CHEBI:25556 is_a: CHEBI:33702 [Term] id: CHEBI:28938 name: ammonium alt_id: CHEBI:7435 alt_id: CHEBI:22534 alt_id: CHEBI:49783 synonym: "Ammonium(1+)" RELATED [ChemIDplus:] synonym: "NH4(+)" RELATED [IUPAC:] synonym: "[NH4](+)" RELATED [MolBase:] synonym: "ammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "azanium" EXACT IUPAC_NAME [IUPAC:] synonym: "NH4+" RELATED [KEGG COMPOUND:] synonym: "ammonium" EXACT [ChEBI:] synonym: "AMMONIUM ION" RELATED [MSDchem:] synonym: "H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N/h1H3/p+1/fH4N/h1H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14798-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:14798-03-9 "CAS Registry Number" xref: Gmelin:84 "Gmelin Registry Number" xref: MolBase:929 "MolBase" xref: KEGG COMPOUND:C01342 "KEGG COMPOUND" xref: MSDchem:NH4 "MSDchem" is_a: CHEBI:35106 is_a: CHEBI:35274 relationship: is_conjugate_acid_of CHEBI:16134 relationship: is_part_of CHEBI:47704 is_a: CHEBI:50313 [Term] id: CHEBI:35267 name: quaternary ammonium ions alt_id: CHEBI:8693 alt_id: CHEBI:26470 def: "Derivatives of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "quaternary ammonium ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Quaternary amine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06703 "KEGG COMPOUND" relationship: is_part_of CHEBI:35273 is_a: CHEBI:35274 is_a: CHEBI:26469 relationship: has_parent_hydride CHEBI:28938 is_a: CHEBI:32952 [Term] id: CHEBI:30233 name: tetrafluoroammonium synonym: "NF4(+)" RELATED [IUPAC:] synonym: "[NF4](+)" RELATED [ChEBI:] synonym: "tetrafluoridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroammonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroazanium" EXACT IUPAC_NAME [IUPAC:] synonym: "F4N" RELATED FORMULA [ChEBI:] synonym: "F[N+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4N/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] xref: Gmelin:2028 "Gmelin Registry Number" is_a: CHEBI:35267 [Term] id: CHEBI:46020 name: tetramethylammonium alt_id: CHEBI:35264 alt_id: CHEBI:46018 synonym: "(CH3)4N(+)" RELATED [IUPAC:] synonym: "N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[NMe4](+)" RELATED [ChEBI:] synonym: "tetramethylammonium" EXACT [IUPAC:] synonym: "tetramethylazanium" RELATED [IUPAC:] synonym: "trimethylaminomethane" RELATED [ChemIDplus:] synonym: "TETRAMETHYLAMMONIUM ION" RELATED [MSDchem:] synonym: "C4H12N" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1733140 "Beilstein Registry Number" xref: Gmelin:1858 "Gmelin Registry Number" xref: ChemIDplus:51-92-3 "CAS Registry Number" xref: MSDchem:TMA "MSDchem" is_a: CHEBI:35267 [Term] id: CHEBI:44296 name: tetraethylammonium alt_id: CHEBI:9478 alt_id: CHEBI:44295 synonym: "N,N,N-triethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "NEt4(+)" RELATED [IUPAC:] synonym: "Tetraethylammonium" EXACT [KEGG COMPOUND:] synonym: "[NEt4](+)" RELATED [ChEBI:] synonym: "tetraethylammonium" EXACT [IUPAC:] synonym: "tetraethylazanium" RELATED [IUPAC:] synonym: "TETRAETHYLAMMONIUM ION" RELATED [MSDchem:] synonym: "C8H20N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[N+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1738225 "Beilstein Registry Number" xref: ChemIDplus:66-40-0 "CAS Registry Number" xref: KEGG COMPOUND:66-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C07512 "KEGG COMPOUND" xref: MSDchem:NET "MSDchem" is_a: CHEBI:35267 [Term] id: CHEBI:35009 name: tetrapentylammonium synonym: "N,N,N-tripentyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "N,N,N-tripentylpentanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrapentylammonium" EXACT [KEGG COMPOUND:] synonym: "tetrapentylammonium" EXACT [IUPAC:] synonym: "tetrapentylammonium ion" RELATED [ChemIDplus:] synonym: "tetrapentylazanium" RELATED [IUPAC:] synonym: "C20H44N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[N+](CCCCC)(CCCCC)CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:15959-61-2 "CAS Registry Number" xref: KEGG COMPOUND:15959-61-2 "CAS Registry Number" xref: Beilstein:1777164 "Beilstein Registry Number" xref: Gmelin:335132 "Gmelin Registry Number" xref: KEGG COMPOUND:C13815 "KEGG COMPOUND" is_a: CHEBI:35267 [Term] id: CHEBI:23217 name: cholines is_a: CHEBI:35267 is_a: CHEBI:23981 [Term] id: CHEBI:17059 name: 2-methylcholine alt_id: CHEBI:1202 alt_id: CHEBI:11617 alt_id: CHEBI:19694 synonym: "2-hydroxy-N,N,N-trimethylpropanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylcholine" RELATED [ChEBI:] synonym: "beta-Methylcholine" RELATED [ChemIDplus:] synonym: "2-Methylcholine" EXACT [KEGG COMPOUND:] synonym: "2-methylcholine" EXACT [IntEnz:] synonym: "C6H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1738004 "Beilstein Registry Number" xref: Gmelin:362803 "Gmelin Registry Number" xref: ChemIDplus:7562-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C02224 "KEGG COMPOUND" is_a: CHEBI:23217 [Term] id: CHEBI:15354 name: choline alt_id: CHEBI:13985 alt_id: CHEBI:23212 alt_id: CHEBI:3665 alt_id: CHEBI:41524 synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI:] synonym: "Bilineurine" RELATED [KEGG COMPOUND:] synonym: "Choline" EXACT [KEGG COMPOUND:] synonym: "CHOLINE ION" RELATED [MSDchem:] synonym: "C5H14NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1736748 "Beilstein Registry Number" xref: Gmelin:324597 "Gmelin Registry Number" xref: ChemIDplus:62-49-7 "CAS Registry Number" xref: KEGG COMPOUND:62-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C00114 "KEGG COMPOUND" xref: MSDchem:CHT "MSDchem" is_a: CHEBI:23217 [Term] id: CHEBI:23213 name: choline esters is_a: CHEBI:35701 relationship: has_functional_parent CHEBI:15354 [Term] id: CHEBI:35287 name: acylcholines alt_id: CHEBI:22227 alt_id: CHEBI:13245 alt_id: CHEBI:2463 is_a: CHEBI:23213 [Term] id: CHEBI:45652 name: succinylcholine alt_id: CHEBI:45650 alt_id: CHEBI:9311 synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic acid, diester with choline" RELATED [ChemIDplus:] synonym: "suxamethonium" RELATED [ChemIDplus:] synonym: "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" RELATED [MSDchem:] synonym: "Succinylcholine" EXACT [KEGG COMPOUND:] synonym: "C14H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:1805311 "Beilstein Registry Number" xref: MSDchem:SCK "MSDchem" xref: KEGG COMPOUND:306-40-1 "CAS Registry Number" xref: NIST Chemistry WebBook:306-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C07546 "KEGG COMPOUND" is_a: CHEBI:35287 is_a: CHEBI:36181 [Term] id: CHEBI:15355 name: acetylcholine alt_id: CHEBI:12686 alt_id: CHEBI:2416 alt_id: CHEBI:13715 alt_id: CHEBI:40559 alt_id: CHEBI:22197 synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "ACh" RELATED [ChemIDplus:] synonym: "Azetylcholin" RELATED [ChEBI:] synonym: "choline acetate" RELATED [ChemIDplus:] synonym: "Acetylcholine" EXACT [KEGG COMPOUND:] synonym: "O-Acetylcholine" RELATED [KEGG COMPOUND:] synonym: "ACETYLCHOLINE" EXACT [MSDchem:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1764436 "Beilstein Registry Number" xref: Gmelin:326108 "Gmelin Registry Number" xref: KEGG COMPOUND:51-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C01996 "KEGG COMPOUND" xref: MSDchem:ACH "MSDchem" xref: ChemIDplus:51-84-3 "CAS Registry Number" relationship: is_part_of CHEBI:2417 is_a: CHEBI:47622 is_a: CHEBI:35287 is_a: CHEBI:25512 [Term] id: CHEBI:16353 name: sinapine alt_id: CHEBI:15088 alt_id: CHEBI:26682 alt_id: CHEBI:9156 alt_id: CHEBI:26687 synonym: "2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium" RELATED [ChEBI:] synonym: "2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "sinapoylcholine" RELATED [IntEnz:] synonym: "Sinapine" EXACT [KEGG COMPOUND:] synonym: "Sinapoylcholine" RELATED [KEGG COMPOUND:] synonym: "O-sinapoylcholine" RELATED [ChEBI:] synonym: "C16H24NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)OCC[N+](C)(C)C)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1/fC16H24NO5/h19H/q+1/b7-6+" RELATED InChI [ChEBI:] xref: ChemIDplus:18696-26-9 "CAS Registry Number" xref: Beilstein:4933491 "Beilstein Registry Number" xref: KEGG COMPOUND:18696-26-9 "CAS Registry Number" xref: KEGG COMPOUND:C00933 "KEGG COMPOUND" is_a: CHEBI:35287 is_a: CHEBI:26087 [Term] id: CHEBI:23216 name: choline sulfates is_a: CHEBI:25704 is_a: CHEBI:23213 is_a: CHEBI:26819 [Term] id: CHEBI:16822 name: choline sulfate alt_id: CHEBI:13987 alt_id: CHEBI:23215 alt_id: CHEBI:3669 synonym: "2-(trimethylammonio)ethyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "choline sulfate" EXACT [IntEnz:] synonym: "Choline sulfate" EXACT [KEGG COMPOUND:] synonym: "C5H13NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4858-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C00919 "KEGG COMPOUND" is_a: CHEBI:35284 is_a: CHEBI:23216 [Term] id: CHEBI:36700 name: phosphocholines is_a: CHEBI:23217 is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:23213 [Term] id: CHEBI:16870 name: sn-glycero-3-phosphocholine alt_id: CHEBI:14343 alt_id: CHEBI:12841 alt_id: CHEBI:26697 alt_id: CHEBI:10646 alt_id: CHEBI:12847 synonym: "2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Choline alfoscerate" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerophosphocholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:] synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:] synonym: "sn-glycero-3-phosphocholine" EXACT [ChEBI:] synonym: "Glycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "sn-glycero-3-phosphocholine" EXACT [IntEnz:] synonym: "C8H21NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00670 "KEGG COMPOUND" is_a: CHEBI:26706 is_a: CHEBI:36700 [Term] id: CHEBI:36313 name: glycerophosphocholines alt_id: CHEBI:35763 alt_id: CHEBI:26698 is_a: CHEBI:36700 is_a: CHEBI:37739 [Term] id: CHEBI:17832 name: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholines alt_id: CHEBI:19002 alt_id: CHEBI:11207 alt_id: CHEBI:563 alt_id: CHEBI:11184 alt_id: CHEBI:11235 is_a: CHEBI:36313 [Term] id: CHEBI:17810 name: 1-alkenyl-2-acylglycerophosphocholines alt_id: CHEBI:14843 alt_id: CHEBI:18999 alt_id: CHEBI:8257 alt_id: CHEBI:11233 alt_id: CHEBI:19001 is_a: CHEBI:36313 [Term] id: CHEBI:34110 name: \{1-[(Z)-tetradec-1-enyl]-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline is_a: CHEBI:17810 [Term] id: CHEBI:19016 name: 1-alkyl-sn-glycero-3-phosphocholines is_a: CHEBI:36313 [Term] id: CHEBI:36702 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholines alt_id: CHEBI:19008 alt_id: CHEBI:11498 alt_id: CHEBI:19436 is_a: CHEBI:36313 [Term] id: CHEBI:34112 name: \{1-hexadecyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline is_a: CHEBI:36702 [Term] id: CHEBI:28894 name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines alt_id: CHEBI:600 alt_id: CHEBI:19011 is_a: CHEBI:36702 [Term] id: CHEBI:36707 name: 1-alkyl-2-acetyl-sn-glycero-3-phosphocholines alt_id: CHEBI:19004 alt_id: CHEBI:11238 alt_id: CHEBI:11496 alt_id: CHEBI:19434 alt_id: CHEBI:595 is_a: CHEBI:36702 [Term] id: CHEBI:26164 name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine is_a: CHEBI:36707 [Term] id: CHEBI:36701 name: 1-thio-sn-glycero-3-phosphocholines is_a: CHEBI:36313 [Term] id: CHEBI:28781 name: 1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:19045 alt_id: CHEBI:628 is_a: CHEBI:36701 [Term] id: CHEBI:27712 name: 2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine alt_id: CHEBI:19046 alt_id: CHEBI:629 is_a: CHEBI:36701 [Term] id: CHEBI:49183 name: phosphatidylcholines alt_id: CHEBI:36705 alt_id: CHEBI:14802 synonym: "phosphatidylcholine" RELATED [IntEnz:] synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 [Term] id: CHEBI:39059 name: 10-(perfluorobutyl)decyl phosphatidylcholine synonym: "21,21,22,22,23,23,24,24,24-nonafluoro-4-hydroxy-N,N,N-trimethyl-7-[(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)oxy]-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H59F18NO8P" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1/fC38H59F18NO8P/h60H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37143 is_a: CHEBI:49183 [Term] id: CHEBI:25841 name: 2-acyl-1-palmitoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 is_a: CHEBI:49183 [Term] id: CHEBI:18899 name: 1,2-dipalmitoylphosphatidylcholine is_a: CHEBI:25841 [Term] id: CHEBI:16110 name: 1,2-diacyl-sn-glycero-3-phosphocholines alt_id: CHEBI:26029 alt_id: CHEBI:20200 alt_id: CHEBI:18878 alt_id: CHEBI:1681 alt_id: CHEBI:11148 alt_id: CHEBI:23660 alt_id: CHEBI:11753 alt_id: CHEBI:8128 synonym: "(3-sn-phosphatidyl)choline" RELATED [CBN:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT IUPAC_NAME [IUPAC:] synonym: "lecithins" RELATED [ChemIDplus:] synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" RELATED [IntEnz:] synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:] synonym: "Lecithin" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "C10H19NO8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:8002-43-5 "CAS Registry Number" xref: KEGG COMPOUND:8002-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C00157 "KEGG COMPOUND" is_a: CHEBI:49183 [Term] id: CHEBI:18988 name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 [Term] id: CHEBI:18989 name: 1-acyl-2-oleoyl-sn-glycero-3-phosphocholines is_a: CHEBI:16110 [Term] id: CHEBI:16999 name: 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholines alt_id: CHEBI:18987 alt_id: CHEBI:584 alt_id: CHEBI:11223 is_a: CHEBI:16110 [Term] id: CHEBI:34082 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline is_a: CHEBI:16110 [Term] id: CHEBI:27629 name: 2-acyl-1-linoleoyl-sn-glycero-3-phosphocholines alt_id: CHEBI:6481 alt_id: CHEBI:25050 is_a: CHEBI:16110 [Term] id: CHEBI:28633 name: 2-acyl-1-oleoyl-sn-glycero-3-phosphocholines alt_id: CHEBI:7746 alt_id: CHEBI:25669 is_a: CHEBI:16110 [Term] id: CHEBI:11230 name: 1-acylglycerophosphocholines synonym: "1-acylglycerophosphocholine" RELATED [IntEnz:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 [Term] id: CHEBI:28610 name: 1-oleoylglycerophosphocholine alt_id: CHEBI:661 alt_id: CHEBI:19077 is_a: CHEBI:11230 [Term] id: CHEBI:28733 name: 1-linoleoylglycerophosphocholine alt_id: CHEBI:637 alt_id: CHEBI:19057 is_a: CHEBI:11230 [Term] id: CHEBI:28468 name: 1-palmitoylglycerophosphocholine alt_id: CHEBI:19080 alt_id: CHEBI:665 is_a: CHEBI:11230 [Term] id: CHEBI:17504 name: 1-acyl-sn-glycero-3-phosphocholines alt_id: CHEBI:18991 alt_id: CHEBI:17896 alt_id: CHEBI:587 alt_id: CHEBI:18996 alt_id: CHEBI:11605 alt_id: CHEBI:11606 alt_id: CHEBI:11226 alt_id: CHEBI:591 synonym: "1-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-Acyl-sn-glycerol-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "2-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "2-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "alpha-Acylglycerophosphocholine" RELATED [KEGG COMPOUND:] synonym: "1-acyl-sn-glycero-3-phosphocholine" RELATED [IntEnz:] synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04230 "KEGG COMPOUND" is_a: CHEBI:11230 [Term] id: CHEBI:11502 name: 2-acylglycerophosphocholines synonym: "2-acylglycerophosphocholine" RELATED [IntEnz:] synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36313 [Term] id: CHEBI:16728 name: 2-acyl-sn-glycero-3-phosphocholines alt_id: CHEBI:19443 alt_id: CHEBI:1570 alt_id: CHEBI:20100 alt_id: CHEBI:17487 alt_id: CHEBI:11499 alt_id: CHEBI:11844 alt_id: CHEBI:989 alt_id: CHEBI:19437 alt_id: CHEBI:984 synonym: "2-acyl-sn-glycero-3-phosphocholine" RELATED [IntEnz:] synonym: "1-Lysolecithin" RELATED [KEGG COMPOUND:] synonym: "1-Lysophosphatidylcholine" RELATED [KEGG COMPOUND:] synonym: "2-Acyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "2-Acylglycero-3-phosphocholine" RELATED [KEGG COMPOUND:] synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04233 "KEGG COMPOUND" is_a: CHEBI:11502 [Term] id: CHEBI:18132 name: choline phosphate alt_id: CHEBI:13986 alt_id: CHEBI:3667 alt_id: CHEBI:23214 alt_id: CHEBI:44707 alt_id: CHEBI:12720 synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Choline phosphate" EXACT [KEGG COMPOUND:] synonym: "O-Phosphocholine" RELATED [KEGG COMPOUND:] synonym: "Phosphocholine" RELATED [KEGG COMPOUND:] synonym: "Phosphorylcholine" RELATED [KEGG COMPOUND:] synonym: "O-phosphocholine" RELATED [ChEBI:] synonym: "C5H15NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C00588 "KEGG COMPOUND" is_a: CHEBI:36700 [Term] id: CHEBI:16436 name: CDP-choline alt_id: CHEBI:3268 alt_id: CHEBI:41440 alt_id: CHEBI:13268 alt_id: CHEBI:20867 synonym: "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-colina" RELATED [ChemIDplus:] synonym: "Cytidindiphosphocholin" RELATED [ChemIDplus:] synonym: "citicolina" RELATED INN [ChemIDplus:] synonym: "citicolinum" RELATED INN [ChemIDplus:] synonym: "citidin difosfato de colina" RELATED [ChemIDplus:] synonym: "cytidine 5'-(choline diphosphate)" RELATED [ChemIDplus:] synonym: "cytidine 5'-(cholinyl pyrophosphate)" RELATED [ChemIDplus:] synonym: "cytidine 5'-diphosphoric choline" RELATED [ChemIDplus:] synonym: "Citicoline" RELATED [KEGG COMPOUND:] synonym: "Cytidine 5'-diphosphocholine" RELATED [KEGG COMPOUND:] synonym: "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM" RELATED [MSDchem:] synonym: "CDP-choline" EXACT [IntEnz:] synonym: "C14H26N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1/f/h24H,15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4170138 "Beilstein Registry Number" xref: KEGG COMPOUND:987-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C00307 "KEGG COMPOUND" xref: MSDchem:CDC "MSDchem" xref: ChemIDplus:987-78-0 "CAS Registry Number" is_a: CHEBI:36700 relationship: is_conjugate_base_of CHEBI:49086 is_a: CHEBI:25604 [Term] id: CHEBI:4753 name: ecothiopate is_a: CHEBI:37512 is_a: CHEBI:37733 is_a: CHEBI:36700 [Term] id: CHEBI:17636 name: ceramide phosphocholines alt_id: CHEBI:15101 alt_id: CHEBI:9223 alt_id: CHEBI:26740 def: "Any of a class of phospholipids in which the amino group of sphingosine is in amide linkage with one of several fatty acids, while the terminal hydroxy group of sphingosine is esterified to phosphorylcholine." [] synonym: "N-acyl-4-sphingenyl-1-O-phosphorylcholines" RELATED [ChEBI:] synonym: "sphingomyelins" RELATED [ChEBI:] synonym: "sphingomyelin" RELATED [IntEnz:] synonym: "Sphingomyelin" RELATED [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](NC([*])=O)C(O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00550 "KEGG COMPOUND" is_a: CHEBI:35786 is_a: CHEBI:23217 is_a: CHEBI:17761 [Term] id: CHEBI:38322 name: oxotremorine M synonym: "N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxotremorine-M" RELATED [ChEBI:] synonym: "C11H19N2O" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC#CCN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1532398 "Beilstein Registry Number" xref: ChemIDplus:63939-65-1 "CAS Registry Number" is_a: CHEBI:38325 is_a: CHEBI:35267 is_a: CHEBI:38275 [Term] id: CHEBI:1941 name: 4-(trimethylammonio)butanoic acid synonym: "3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Trimethylammoniobutanoate" RELATED [KEGG COMPOUND:] synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1/fC7H16NO2/h9H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1765273 "Beilstein Registry Number" xref: KEGG COMPOUND:C01181 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16244 relationship: has_functional_parent CHEBI:16865 is_a: CHEBI:35267 [Term] id: CHEBI:48867 name: 4-(trimethylammonio)but-2-enoic acid synonym: "3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C[N+](C)(C)C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35267 relationship: is_conjugate_acid_of CHEBI:11946 [Term] id: CHEBI:1774 name: (E)-4-(trimethylammonio)but-2-enoic acid synonym: "(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Trimethylammonio)but-2-enoate" RELATED [KEGG COMPOUND:] synonym: "C7H14NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+/fC7H14NO2/h9H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1764693 "Beilstein Registry Number" xref: KEGG COMPOUND:C04114 "KEGG COMPOUND" is_a: CHEBI:48867 relationship: is_conjugate_acid_of CHEBI:17237 [Term] id: CHEBI:6804 name: methacholine synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-beta-methylcholine" RELATED [KEGG COMPOUND:] synonym: "Acetylmethylcholine" RELATED [ChemIDplus:] synonym: "Methacholine" EXACT [KEGG COMPOUND:] synonym: "C8H18NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1769932 "Beilstein Registry Number" xref: ChemIDplus:55-92-5 "CAS Registry Number" xref: KEGG COMPOUND:55-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C07471 "KEGG COMPOUND" is_a: CHEBI:38325 is_a: CHEBI:50141 is_a: CHEBI:35267 is_a: CHEBI:47622 relationship: is_part_of CHEBI:50142 [Term] id: CHEBI:48284 name: azaniumyl group synonym: "-NH3(+)" RELATED [IUPAC:] synonym: "H3N(+)-" RELATED [IUPAC:] synonym: "ammonio" RELATED [IUPAC:] synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28938 [Term] id: CHEBI:48320 name: adamantan-1-aminium synonym: "adamantan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/fC10H18N/h11H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:601974 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:40519 relationship: is_conjugate_acid_of CHEBI:2618 relationship: is_part_of CHEBI:2619 is_a: CHEBI:35274 [Term] id: CHEBI:36874 name: radical cations synonym: "cation radical" RELATED [IUPAC:] synonym: "radical cation" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36875 is_a: CHEBI:36916 [Term] id: CHEBI:36879 name: inorganic radical cations synonym: "inorganic cation radical" RELATED [ChEBI:] synonym: "inorganic radical cation" RELATED [ChEBI:] is_a: CHEBI:36878 is_a: CHEBI:36874 [Term] id: CHEBI:30074 name: dibromine(.1+) synonym: "Br2(.+)" RELATED [IUPAC:] synonym: "[Br2](.+)" RELATED [ChEBI:] synonym: "dibromine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "Br[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:49133 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:36889 [Term] id: CHEBI:29419 name: dichlorine(.1+) synonym: "Cl2(.+)" RELATED [IUPAC:] synonym: "[Cl2](.+)" RELATED [ChEBI:] synonym: "dichlorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:790 "Gmelin Registry Number" is_a: CHEBI:33435 is_a: CHEBI:36879 [Term] id: CHEBI:30237 name: difluorine(.1+) synonym: "F2+" RELATED [NIST Chemistry WebBook:] synonym: "F2(+)" RELATED [IUPAC:] synonym: "[F2](.+)" RELATED [ChEBI:] synonym: "difluorine(1+)" RELATED [IUPAC:] synonym: "difluorine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "F[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:217235 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:36890 [Term] id: CHEBI:36899 name: diiodine(.1+) synonym: "I2(.+)" RELATED [IUPAC:] synonym: "[I2](.+)" RELATED [ChEBI:] synonym: "diiodine(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:25224 "Gmelin Registry Number" is_a: CHEBI:36891 is_a: CHEBI:36879 [Term] id: CHEBI:29293 name: dihydrogen(.1+) synonym: "(H2)(.+)" RELATED [IUPAC:] synonym: "H2+" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen(1+)" RELATED [ChEBI:] synonym: "dihydrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[H][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12184-90-6 "CAS Registry Number" is_a: CHEBI:33260 is_a: CHEBI:36879 [Term] id: CHEBI:29297 name: diprotium(.1+) synonym: "((1)H2)(.+)" RELATED [IUPAC:] synonym: "diprotium(1+)" RELATED [ChEBI:] synonym: "diprotium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[1H][1H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+0H" RELATED InChI [ChEBI:] is_a: CHEBI:29293 [Term] id: CHEBI:29295 name: dideuterium(.1+) synonym: "((2)H2)(.+)" RELATED [IUPAC:] synonym: "D2(.+)" RELATED [IUPAC:] synonym: "dideuterium(1+)" RELATED [ChEBI:] synonym: "dideuterium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "[2H][2H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+1D" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12184-84-8 "CAS Registry Number" is_a: CHEBI:29293 [Term] id: CHEBI:29296 name: ditritium(.1+) synonym: "((3)H2)(.+)" RELATED [IUPAC:] synonym: "T2(.+)" RELATED [IUPAC:] synonym: "ditritium(1+)" RELATED [ChEBI:] synonym: "ditritium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "[3H][3H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/q+1/i1+2T" RELATED InChI [ChEBI:] is_a: CHEBI:29293 [Term] id: CHEBI:29324 name: dihydridosulfur(.1+) synonym: "H2S(.+)" RELATED [IUPAC:] synonym: "[SH2](.+)" RELATED [ChEBI:] synonym: "dihydridosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfaniumyl" RELATED [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] synonym: "[H][S+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:304 "Gmelin Registry Number" is_a: CHEBI:33535 is_a: CHEBI:36879 [Term] id: CHEBI:30446 name: dihydridotellurium(.1+) synonym: "H2Te+" RELATED [NIST Chemistry WebBook:] synonym: "H2Te(.+)" RELATED [IUPAC:] synonym: "[TeH2](.+)" RELATED [ChEBI:] synonym: "dihydridotellurium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:396470 "Gmelin Registry Number" xref: NIST Chemistry WebBook:59403-97-3 "CAS Registry Number" is_a: CHEBI:36649 is_a: CHEBI:36879 [Term] id: CHEBI:29276 name: dinitrogen(.1+) synonym: "(N2)(.+)" RELATED [IUPAC:] synonym: "N2(.+)" RELATED [IUPAC:] synonym: "dinitrogen(.1+)" EXACT [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N#[N+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13966-04-6 "CAS Registry Number" xref: Gmelin:151 "Gmelin Registry Number" is_a: CHEBI:33266 is_a: CHEBI:36879 [Term] id: CHEBI:30492 name: dioxidaniumyl synonym: "HOOH+" RELATED [NIST Chemistry WebBook:] synonym: "HOOH(.+)" RELATED [IUPAC:] synonym: "[HOOH](.+)" RELATED [ChEBI:] synonym: "bis(hydridooxygen)(O--O)(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2" RELATED FORMULA [ChEBI:] synonym: "O[OH+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2/c1-2/h1-2H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1244811 "Gmelin Registry Number" xref: Gmelin:1244812 "Gmelin Registry Number" xref: NIST Chemistry WebBook:60593-56-8 "CAS Registry Number" xref: Gmelin:873352 "Gmelin Registry Number" is_a: CHEBI:36879 [Term] id: CHEBI:29372 name: dioxygen(.1+) synonym: "(O2)(+)" RELATED [IUPAC:] synonym: "O2(.+)" RELATED [IUPAC:] synonym: "[O2](.+)" RELATED [ChEBI:] synonym: "dioxidanyliumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O=[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33263 is_a: CHEBI:36879 [Term] id: CHEBI:33476 name: diphosphorus(.1+) synonym: "P#P(.+)" RELATED [ChEBI:] synonym: "P2(+)" RELATED [IUPAC:] synonym: "diphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphorus(.1+)" EXACT [ChEBI:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P#[P+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P2/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33475 is_a: CHEBI:36879 [Term] id: CHEBI:29397 name: disulfur(.1+) synonym: "S2(.+)" RELATED [IUPAC:] synonym: "[S2](.+)" RELATED [ChEBI:] synonym: "disulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dimer, positive ion" RELATED [NIST Chemistry WebBook:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S=[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:100454 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12597-02-3 "CAS Registry Number" is_a: CHEBI:33412 is_a: CHEBI:36879 [Term] id: CHEBI:30221 name: helium(.1+) synonym: "He(.+)" RELATED [IUPAC:] synonym: "helium cation" RELATED [NIST Chemistry WebBook:] synonym: "helium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14234-48-1 "CAS Registry Number" xref: Gmelin:15191 "Gmelin Registry Number" is_a: CHEBI:33315 is_a: CHEBI:36879 [Term] id: CHEBI:29823 name: oxidosulfur(.1+) synonym: "SO(.+)" RELATED [IUPAC:] synonym: "oxidosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "O=[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OS/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:667 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:48154 [Term] id: CHEBI:30137 name: trihydridoaluminium(.1+) synonym: "AlH3(.+)" RELATED [IUPAC:] synonym: "[AlH3](.+)" RELATED [ChEBI:] synonym: "alumaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoaluminium(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3H/q+1;;;" RELATED InChI [ChEBI:] xref: Gmelin:81571 "Gmelin Registry Number" is_a: CHEBI:33622 is_a: CHEBI:36879 [Term] id: CHEBI:30290 name: trihydridoantimony(.1+) synonym: "SbH3(.+)" RELATED [IUPAC:] synonym: "[SbH3](.+)" RELATED [ChEBI:] synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoantimony(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb.3H/q+1;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36879 is_a: CHEBI:36918 [Term] id: CHEBI:29841 name: trihydridoarsenic(.1+) synonym: "AsH3+" RELATED [NIST Chemistry WebBook:] synonym: "AsH3(.+)" RELATED [IUPAC:] synonym: "[AsH3](.+)" RELATED [ChEBI:] synonym: "arsaniumyl" RELATED [IUPAC:] synonym: "trihydridoarsenic(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3/h1H3/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:127323-69-7 "CAS Registry Number" xref: Gmelin:600 "Gmelin Registry Number" is_a: CHEBI:35822 is_a: CHEBI:36879 [Term] id: CHEBI:30423 name: trihydridobismuth(.1+) synonym: "BiH3(.+)" RELATED [IUPAC:] synonym: "[BiH3](.+)" RELATED [ChEBI:] synonym: "bismuthaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridobismuth(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.3H/q+1;;;" RELATED InChI [ChEBI:] xref: Gmelin:430294 "Gmelin Registry Number" is_a: CHEBI:36879 is_a: CHEBI:37197 [Term] id: CHEBI:30155 name: trihydridoboron(.1+) synonym: "BH3(.+)" RELATED [IUPAC:] synonym: "[BH3](.+)" RELATED [ChEBI:] synonym: "boraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoboron(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H][B+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3/h1H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:48887 "Gmelin Registry Number" is_a: CHEBI:33588 is_a: CHEBI:36879 [Term] id: CHEBI:29421 name: trihydridonitrogen(.1+) synonym: "(NH3)(.+)" RELATED [IUPAC:] synonym: "NH3(+)" RELATED [NIST Chemistry WebBook:] synonym: "ammoniumyl" RELATED [IUPAC:] synonym: "azaniumyl" RELATED [IUPAC:] synonym: "trihydridonitrogen(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N/h1H3/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19496-55-0 "CAS Registry Number" xref: Gmelin:80 "Gmelin Registry Number" is_a: CHEBI:35106 is_a: CHEBI:36879 [Term] id: CHEBI:30280 name: trihydridophosphorus(.1+) synonym: "PH3+" RELATED [NIST Chemistry WebBook:] synonym: "PH3(.+)" RELATED [IUPAC:] synonym: "[PH3](.+)" RELATED [ChEBI:] synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphorus(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H][P+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3P/h1H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:289 "Gmelin Registry Number" xref: NIST Chemistry WebBook:97419-07-3 "CAS Registry Number" is_a: CHEBI:35879 is_a: CHEBI:36879 [Term] id: CHEBI:49988 name: krypton(.1+) synonym: "Kr(.+)" RELATED [IUPAC:] synonym: "krypton cation" RELATED [NIST Chemistry WebBook:] synonym: "krypton(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Kr/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16915-28-9 "CAS Registry Number" is_a: CHEBI:49987 is_a: CHEBI:36879 [Term] id: CHEBI:49989 name: xenon(.1+) synonym: "Xe(.+)" RELATED [IUPAC:] synonym: "xenon cation" RELATED [NIST Chemistry WebBook:] synonym: "xenon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "[Xe+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:24203-25-6 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49985 [Term] id: CHEBI:49992 name: argon(.1+) synonym: "Ar(.+)" RELATED [IUPAC:] synonym: "argon cation" RELATED [NIST Chemistry WebBook:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ar/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14791-69-6 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49990 [Term] id: CHEBI:49996 name: neon(.1+) synonym: "Ne(.+)" RELATED [IUPAC:] synonym: "neon cation" RELATED [NIST Chemistry WebBook:] synonym: "neon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14782-23-1 "CAS Registry Number" is_a: CHEBI:49994 is_a: CHEBI:36879 [Term] id: CHEBI:49998 name: radon(.1+) synonym: "Rn(.+)" RELATED [IUPAC:] synonym: "radon cation" RELATED [NIST Chemistry WebBook:] synonym: "radon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[Rn+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22541-65-7 "CAS Registry Number" is_a: CHEBI:36879 is_a: CHEBI:49999 [Term] id: CHEBI:36881 name: organic radical cations synonym: "organic cation radical" RELATED [ChEBI:] synonym: "organic radical cation" RELATED [ChEBI:] is_a: CHEBI:36880 is_a: CHEBI:25697 is_a: CHEBI:36874 [Term] id: CHEBI:29439 name: methaniumyl synonym: "CH4(.+)" RELATED [IUPAC:] synonym: "[CH4](.+)" RELATED [ChEBI:] synonym: "methaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4" RELATED FORMULA [ChEBI:] synonym: "[H][C+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4/h1H4/q+1" RELATED InChI [ChEBI:] xref: Beilstein:4122974 "Beilstein Registry Number" xref: Gmelin:48895 "Gmelin Registry Number" is_a: CHEBI:36881 [Term] id: CHEBI:29333 name: oxidocarbon(.1+) synonym: "CO+" RELATED [NIST Chemistry WebBook:] synonym: "CO(.+)" RELATED [IUPAC:] synonym: "[CO](.+)" RELATED [ChEBI:] synonym: "oxidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CO/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:422 "Gmelin Registry Number" is_a: CHEBI:23014 is_a: CHEBI:36881 [Term] id: CHEBI:30254 name: sulfidocarbon(.1+) synonym: "CS(.+)" RELATED [IUPAC:] synonym: "carbon monosulfide, positive ion" RELATED [NIST Chemistry WebBook:] synonym: "sulfidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CS/c1-2/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12351-95-0 "CAS Registry Number" xref: Beilstein:4124567 "Beilstein Registry Number" xref: Gmelin:81636 "Gmelin Registry Number" is_a: CHEBI:36881 [Term] id: CHEBI:36915 name: inorganic cations synonym: "inorganic cation" RELATED [ChEBI:] is_a: CHEBI:36914 is_a: CHEBI:36916 [Term] id: CHEBI:25697 name: organic cations synonym: "organic cation" RELATED [ChEBI:] is_a: CHEBI:25699 is_a: CHEBI:36916 [Term] id: CHEBI:16366 name: anthocyanidin cations alt_id: CHEBI:2751 alt_id: CHEBI:22572 alt_id: CHEBI:13837 def: "Aglycons of anthocyanin cations; they are oxygenated derivatives of flavylium (2-phenylchromenylium)." [] synonym: "anthocyanidins" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthocyanidin" RELATED [KEGG COMPOUND:] synonym: "anthocyanidin" RELATED [IntEnz:] xref: KEGG COMPOUND:C02003 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36121 relationship: is_part_of CHEBI:38695 is_a: CHEBI:25697 [Term] id: CHEBI:35218 name: anthocyanin cations def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield anthocyanidins as coloured aglycons." [] synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:16366 is_a: CHEBI:24400 relationship: is_part_of CHEBI:38697 [Term] id: CHEBI:27475 name: cyanidin 3-O-beta-D-galactoside alt_id: CHEBI:3973 alt_id: CHEBI:23428 synonym: "3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-galactoside" RELATED [KEGG COMPOUND:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3920159 "Beilstein Registry Number" xref: KEGG COMPOUND:C08647 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 relationship: is_part_of CHEBI:37664 is_a: CHEBI:28034 is_a: CHEBI:35218 [Term] id: CHEBI:16596 name: cyanidin 3-O-rutinoside 5-O-beta-D-glucoside alt_id: CHEBI:3977 alt_id: CHEBI:31443 alt_id: CHEBI:23432 alt_id: CHEBI:14040 synonym: "3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C33H41O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](C)[C@H](O)[C@H]5C)cc(O)cc4[o+]c3-c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H44O18/c1-12-23(10-36)52-33(13(2)25(12)40)50-21-8-16(37)7-20-17(21)9-22(32(49-20)15-4-5-18(38)19(39)6-15)51-35-31(46)29(44)27(42)24(53-35)11-47-34-30(45)28(43)26(41)14(3)48-34/h4-9,12-14,23-31,33-36,40-46H,10-11H2,1-3H3,(H2-,37,38,39)/p+1/t12-,13-,14+,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-,34-,35-/m1/s1/fC35H45O18/h37-39H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:135558-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C12646 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:26587 is_a: CHEBI:35218 [Term] id: CHEBI:28426 name: cyanidin 3-O-beta-D-glucoside alt_id: CHEBI:3974 alt_id: CHEBI:23429 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Cyanidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H21O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7084-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C08604 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 is_a: CHEBI:22798 [Term] id: CHEBI:28215 name: cyanidin 3,3',5-tri-O-glucoside alt_id: CHEBI:23426 alt_id: CHEBI:3971 synonym: "5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3,5,3'-tri-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H41O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c3[o+]c4cc(O)cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4cc3O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1/fC33H41O21/h37-38H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:88110-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C08629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 [Term] id: CHEBI:31967 name: pelargonidin 3-O-beta-D-glucoside synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" RELATED [ChEBI:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" RELATED [ChemIDplus:] synonym: "Pelargonidin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin 3-glucoside" RELATED [KEGG COMPOUND:] synonym: "Pelargonidin-3-glucopyranoside" RELATED [ChemIDplus:] synonym: "Pelargonidin-3-glucoside" RELATED [ChemIDplus:] synonym: "C21H21O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1672351 "Beilstein Registry Number" xref: KEGG COMPOUND:18466-51-8 "CAS Registry Number" xref: Beilstein:3919123 "Beilstein Registry Number" xref: KEGG COMPOUND:C12137 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25863 relationship: is_part_of CHEBI:36122 is_a: CHEBI:35218 is_a: CHEBI:22798 [Term] id: CHEBI:3978 name: cyanin synonym: "2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3,5-O-diglucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanidin 3,5-di-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanin" EXACT [KEGG COMPOUND:] synonym: "C27H31O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1417221 "Beilstein Registry Number" xref: KEGG COMPOUND:C08639 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 relationship: is_part_of CHEBI:38021 is_a: CHEBI:35218 is_a: CHEBI:22798 [Term] id: CHEBI:28064 name: cyanidin 3-O-rutinoside alt_id: CHEBI:23430 alt_id: CHEBI:3975 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-rhamnosylglucoside" RELATED [KEGG COMPOUND:] synonym: "Cyanidin 3-rhamnoglucoside" RELATED [ChEBI:] synonym: "Cyanidin 3-O-rutinoside" EXACT [KEGG COMPOUND:] synonym: "C27H31O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O15/h28-31H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3891512 "Beilstein Registry Number" xref: KEGG COMPOUND:C08620 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:35218 relationship: is_part_of CHEBI:16726 is_a: CHEBI:26587 [Term] id: CHEBI:36113 name: 3-hydroxy-2-phenylchromenylium synonym: "3-hydroxy-2-phenylchromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2ccccc2[o+]c1-c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1/fC15H11O2/h16H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1378417 "Beilstein Registry Number" is_a: CHEBI:16366 [Term] id: CHEBI:6584 name: luteolinidin synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolinidin" EXACT [KEGG COMPOUND:] synonym: "C15H11O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2ccc([o+]c2c1)-c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1/fC15H11O5/h16-19H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C08652 "KEGG COMPOUND" is_a: CHEBI:16366 relationship: is_part_of CHEBI:37648 [Term] id: CHEBI:25863 name: pelargonidin synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium" RELATED [ChemIDplus:] synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonidin" EXACT [ChemIDplus:] synonym: "C15H11O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)-c2[o+]c3cc(O)cc(O)c3cc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1/fC15H11O5/h16-19H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1688614 "Beilstein Registry Number" xref: ChemIDplus:7690-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C05904 "KEGG COMPOUND" relationship: is_part_of CHEBI:28510 is_a: CHEBI:16366 [Term] id: CHEBI:27843 name: cyanidin alt_id: CHEBI:23425 alt_id: CHEBI:3970 synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" RELATED [IUPAC:] synonym: "3,3',4',5,7-pentahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,7,3',4'-Pentahydroxyflavylium" RELATED [ChemIDplus:] synonym: "Cyanidin" EXACT [KEGG COMPOUND:] synonym: "Cyanidine" RELATED [KEGG COMPOUND:] synonym: "Cyanidol" RELATED [KEGG COMPOUND:] synonym: "C15H11O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1/fC15H11O6/h16-20H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13306-05-3 "CAS Registry Number" xref: Beilstein:1690254 "Beilstein Registry Number" xref: KEGG COMPOUND:C05905 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36121 is_a: CHEBI:16366 [Term] id: CHEBI:27898 name: cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) alt_id: CHEBI:3972 alt_id: CHEBI:23427 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)" RELATED [KEGG COMPOUND:] synonym: "C32H39O20" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c5ccc(O)c(O)c5)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1/fC32H39O20/h34-37H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:60029-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C08612 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:27351 [Term] id: CHEBI:16726 name: cyanidin 3-O-rutinoside chloride alt_id: CHEBI:3976 alt_id: CHEBI:23431 alt_id: CHEBI:14039 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Antirrhinin" RELATED [ChemIDplus:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [ChemIDplus:] synonym: "Cyanidin-3-rhamnoglucoside chloride" RELATED [KEGG COMPOUND:] synonym: "Keracyanin" RELATED [KEGG COMPOUND:] synonym: "Prunicyanin" RELATED [ChemIDplus:] synonym: "Sambucin" RELATED [ChemIDplus:] synonym: "C27H33ClO15" RELATED FORMULA [ChEBI:] synonym: "C27H33O15.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1/fC27H31O15.Cl/h28-31H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:18719-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C04491 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27843 is_a: CHEBI:38698 is_a: CHEBI:26587 [Term] id: CHEBI:28090 name: 6-hydroxycyanidin alt_id: CHEBI:2188 alt_id: CHEBI:20723 relationship: has_functional_parent CHEBI:27843 [Term] id: CHEBI:28436 name: delphinidin alt_id: CHEBI:4382 alt_id: CHEBI:23600 relationship: is_part_of CHEBI:38701 is_a: CHEBI:16366 [Term] id: CHEBI:48633 name: piperidinium ions is_a: CHEBI:25697 is_a: CHEBI:26151 [Term] id: CHEBI:43555 name: 1-(4-\{[(2-hydroxyethyl)amino]carbonyl\}benzyl)-1-methylpiperidinium is_a: CHEBI:22702 is_a: CHEBI:48633 [Term] id: CHEBI:47719 name: trans-1-(cycloheptylmethyl)-4-\{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino\}-1-ethylpiperidinium is_a: CHEBI:48633 is_a: CHEBI:48613 is_a: CHEBI:36683 is_a: CHEBI:38835 [Term] id: CHEBI:42893 name: 1-(2-\{4-[(4-carboxybutanoyl)amino]phenyl\}ethyl)-1-methylpiperidinium is_a: CHEBI:35735 is_a: CHEBI:48633 [Term] id: CHEBI:50334 name: pyridinium ions is_a: CHEBI:25697 is_a: CHEBI:26421 [Term] id: CHEBI:32914 name: cetylpyridinium synonym: "1-hexadecylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hexadecylpyridinium" RELATED [ChemIDplus:] synonym: "C21H38N" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1431415 "Beilstein Registry Number" xref: Gmelin:342398 "Gmelin Registry Number" xref: ChemIDplus:7773-52-6 "CAS Registry Number" relationship: is_part_of CHEBI:32915 is_a: CHEBI:50334 [Term] id: CHEBI:38006 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium" RELATED [IUPAC:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cc[n+](CC)cc1)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1150306 "Gmelin Registry Number" xref: Beilstein:4143090 "Beilstein Registry Number" relationship: is_part_of CHEBI:37995 is_a: CHEBI:50334 [Term] id: CHEBI:38008 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium synonym: "2-(4-dimethylaminostyryl)-1-ethylpyridinium" EXACT [ChemIDplus:] synonym: "2-(dimethylaminostyryl)-1-ethylpyridinium" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Daspei" RELATED [ChemIDplus:] synonym: "C17H21N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1cccc[n+]1CC)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:4144847 "Beilstein Registry Number" xref: ChemIDplus:42457-53-4 "CAS Registry Number" relationship: is_part_of CHEBI:38007 is_a: CHEBI:50334 [Term] id: CHEBI:8354 name: pralidoxime synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pralidoxime" EXACT [KEGG COMPOUND:] synonym: "Pralidoximum" RELATED [ChemIDplus:] synonym: "pralidoxime" RELATED INN [ChemIDplus:] synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/fC7H9N2O/h10H/q+1/b8-6+" RELATED InChI [ChEBI:] xref: Beilstein:1526531 "Beilstein Registry Number" xref: ChemIDplus:6735-59-7 "CAS Registry Number" xref: KEGG COMPOUND:6735-59-7 "CAS Registry Number" xref: KEGG COMPOUND:C07400 "KEGG COMPOUND" xref: DrugBank:DB00733 "DrugBank" is_a: CHEBI:38323 is_a: CHEBI:50241 relationship: is_part_of CHEBI:8355 relationship: is_part_of CHEBI:32038 relationship: is_part_of CHEBI:50240 is_a: CHEBI:50334 [Term] id: CHEBI:50343 name: diazonium ions synonym: "diazonium ion" RELATED [ChEBI:] is_a: CHEBI:25697 [Term] id: CHEBI:38898 name: 4-(dimethylamino)benzenediazonium synonym: "4-(dimethylamino)benzenediazonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1841931 "Beilstein Registry Number" xref: Gmelin:328707 "Gmelin Registry Number" relationship: is_part_of CHEBI:35095 is_a: CHEBI:50343 [Term] id: CHEBI:36358 name: polyatomic ions def: "A polyatomic ion is an ion consisting of more than one atom." [] synonym: "polyatomic ion" RELATED [ChEBI:] is_a: CHEBI:36357 is_a: CHEBI:24870 [Term] id: CHEBI:25364 name: molecular ions def: "In mass spectrometry, a molecular ion is an ion formed by the removal from (positive ions) or addition to (negative ions) a molecule of one or more electrons without fragmentation of the molecular structure." [] synonym: "molecular ion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36358 [Term] id: CHEBI:36875 name: radical ions def: "A radical ion is a radical that carries an electric charge." [] synonym: "ion radical" RELATED [IUPAC:] synonym: "radical ion" EXACT IUPAC_NAME [IUPAC:] synonym: "radical ions" EXACT [IUPAC:] is_a: CHEBI:26519 is_a: CHEBI:24870 [Term] id: CHEBI:36878 name: inorganic radical ions synonym: "inorganic ion radical" RELATED [ChEBI:] synonym: "inorganic radical ion" RELATED [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:36875 [Term] id: CHEBI:36880 name: organic radical ions synonym: "organic ion radical" RELATED [ChEBI:] synonym: "organic radical ion" RELATED [ChEBI:] is_a: CHEBI:36872 is_a: CHEBI:25699 is_a: CHEBI:36875 [Term] id: CHEBI:36914 name: inorganic ions synonym: "inorganic ion" RELATED [ChEBI:] is_a: CHEBI:24870 is_a: CHEBI:24835 [Term] id: CHEBI:25699 name: organic ions synonym: "organic ion" RELATED [ChEBI:] is_a: CHEBI:25700 is_a: CHEBI:24870 [Term] id: CHEBI:26519 name: radicals def: "A radical is a molecular entity possessing an unpaired electron." [] synonym: "Radikal" RELATED [ChEBI:] synonym: "free radical" RELATED [ChEBI:] synonym: "freies Radikal" RELATED [ChEBI:] synonym: "radical" EXACT IUPAC_NAME [IUPAC:] synonym: "radicals" EXACT [IUPAC:] is_a: CHEBI:23367 [Term] id: CHEBI:36871 name: inorganic radicals synonym: "inorganic radical" RELATED [ChEBI:] is_a: CHEBI:26519 is_a: CHEBI:24835 [Term] id: CHEBI:16480 name: nitrosyl alt_id: CHEBI:14657 alt_id: CHEBI:7583 alt_id: CHEBI:25546 alt_id: CHEBI:44452 synonym: "(NO)(.)" RELATED [IUPAC:] synonym: "oxido de nitrogeno(II)" RELATED [ChEBI:] synonym: "oxido nitrico" RELATED [ChEBI:] synonym: "(.)NO" RELATED [ChEBI:] synonym: "NO(.)" RELATED [IUPAC:] synonym: "Stickstoff(II)-oxid" RELATED [ChEBI:] synonym: "Stickstoffmonoxid" RELATED [ChEBI:] synonym: "[NO]" RELATED [MolBase:] synonym: "monoxido de nitrogeno" RELATED [ChEBI:] synonym: "monoxyde d'azote" RELATED [ChEBI:] synonym: "nitrogen monooxide" RELATED [IUPAC:] synonym: "nitrogen monoxide" RELATED [IUPAC:] synonym: "nitrosyl" EXACT [IUPAC:] synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyde azotique" RELATED [ChEBI:] synonym: "oxyde nitrique" RELATED [ChEBI:] synonym: "nitric oxide" RELATED [IntEnz:] synonym: "NO" RELATED [KEGG COMPOUND:] synonym: "Nitric oxide" RELATED [KEGG COMPOUND:] synonym: "Nitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10102-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:10102-43-9 "CAS Registry Number" xref: Gmelin:451 "Gmelin Registry Number" xref: MolBase:943 "MolBase" xref: KEGG COMPOUND:10102-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C00533 "KEGG COMPOUND" xref: MSDchem:NO "MSDchem" is_a: CHEBI:35196 is_a: CHEBI:36871 is_a: CHEBI:26523 [Term] id: CHEBI:29191 name: hydroxyl alt_id: CHEBI:24707 alt_id: CHEBI:29190 synonym: "(OH)(.)" RELATED [IUPAC:] synonym: "hydroxyl" EXACT [IUPAC:] synonym: "hydroxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "HO(.)" RELATED [IUPAC:] synonym: "hydridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "[O][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO/h1H" RELATED InChI [ChEBI:] xref: Gmelin:105 "Gmelin Registry Number" xref: ChemIDplus:3352-57-6 "CAS Registry Number" xref: NIST Chemistry WebBook:3352-57-6 "CAS Registry Number" is_a: CHEBI:33693 is_a: CHEBI:36871 is_a: CHEBI:26523 [Term] id: CHEBI:25935 name: hydroperoxyl synonym: "(HO2)(.)" RELATED [ChEBI:] synonym: "HO2(.)" RELATED [IUPAC:] synonym: "dioxidanyl" RELATED [IUPAC:] synonym: "hydridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dioxide" RELATED [IUPAC:] synonym: "hydroperoxo" RELATED [NIST Chemistry WebBook:] synonym: "hydroperoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "hydroperoxyl" EXACT [IUPAC:] synonym: "perhydroxyl radical" RELATED [ChemIDplus:] synonym: "peroxyl radical" RELATED [ChemIDplus:] synonym: "HO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2/c1-2/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:3170-83-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3170-83-0 "CAS Registry Number" xref: Gmelin:506 "Gmelin Registry Number" is_a: CHEBI:26523 is_a: CHEBI:36871 [Term] id: CHEBI:29408 name: hydroxidooxidosulfur(.) synonym: "(hydroxythio)oxidanyl" RELATED [IUPAC:] synonym: "HOSO(.)" RELATED [IUPAC:] synonym: "hydroxidooxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[O]SO" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2S/c1-3-2/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29820 is_a: CHEBI:36871 [Term] id: CHEBI:29448 name: trinitrogen(.) synonym: "(N3)(.)" RELATED [IUPAC:] synonym: "azide radical" RELATED [NIST Chemistry WebBook:] synonym: "trinitrogen(2N--N)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "trinitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] synonym: "[N]=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N3/c1-3-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12596-60-0 "CAS Registry Number" xref: Gmelin:770 "Gmelin Registry Number" is_a: CHEBI:35108 is_a: CHEBI:36871 [Term] id: CHEBI:29312 name: sulfanyl synonym: "HS(.)" RELATED [IUPAC:] synonym: "SH" RELATED [NIST Chemistry WebBook:] synonym: "hydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen monosulfide" RELATED [ChemIDplus:] synonym: "mercapto" RELATED [NIST Chemistry WebBook:] synonym: "mercapto radical" RELATED [NIST Chemistry WebBook:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HS/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:13940-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:13940-21-1 "CAS Registry Number" xref: Gmelin:299 "Gmelin Registry Number" is_a: CHEBI:33535 is_a: CHEBI:36871 [Term] id: CHEBI:29315 name: phosphoryl synonym: "PO(.)" RELATED [IUPAC:] synonym: "oxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxophosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus monoxide" RELATED [IUPAC:] synonym: "phosphoryl" EXACT [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "O=[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OP/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14452-66-5 "CAS Registry Number" xref: Gmelin:416 "Gmelin Registry Number" is_a: CHEBI:37349 is_a: CHEBI:36871 [Term] id: CHEBI:37370 name: phosphorus dioxide synonym: "PO2(.)" RELATED [IUPAC:] synonym: "dioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(IV) oxide" RELATED [ChEBI:] synonym: "O2P" RELATED FORMULA [ChEBI:] synonym: "O=[P]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2P/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:1065 "Gmelin Registry Number" xref: ChemIDplus:12164-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12164-97-5 "CAS Registry Number" xref: Gmelin:71704 "Gmelin Registry Number" is_a: CHEBI:37349 is_a: CHEBI:36871 [Term] id: CHEBI:29414 name: chloridodioxygen(.) synonym: "(ClOO)(.)" RELATED [ChEBI:] synonym: "ClOO" RELATED [NIST Chemistry WebBook:] synonym: "ClOO(.)" RELATED [IUPAC:] synonym: "chloridodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine peroxide" RELATED [IUPAC:] synonym: "chlorine superoxide" RELATED [ChEBI:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O]OCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO2/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:130320 "Gmelin Registry Number" xref: NIST Chemistry WebBook:17376-09-9 "CAS Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37750 [Term] id: CHEBI:29451 name: sulfidonitrogen(.) synonym: "(NS)(.)" RELATED [IUPAC:] synonym: "NS(.)" RELATED [IUPAC:] synonym: "mononitrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen monosulfide" RELATED [IUPAC:] synonym: "nitrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "sulfidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "NS" RELATED FORMULA [ChEBI:] synonym: "[N]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/NS/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12033-56-6 "CAS Registry Number" xref: Gmelin:660 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:29314 name: oxidochlorine(.) synonym: "ClO(.)" RELATED [IUPAC:] synonym: "chlorine monooxide" RELATED [IUPAC:] synonym: "chlorine monoxide" RELATED [IUPAC:] synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "monochlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "oxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] synonym: "[O]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14989-30-1 "CAS Registry Number" xref: NIST Chemistry WebBook:14989-30-1 "CAS Registry Number" xref: Gmelin:681 "Gmelin Registry Number" is_a: CHEBI:37750 is_a: CHEBI:36871 [Term] id: CHEBI:29415 name: chlorine dioxide synonym: "(OClO)(.)" RELATED [ChEBI:] synonym: "ClO2(.)" RELATED [IUPAC:] synonym: "[ClO2](.)" RELATED [ChEBI:] synonym: "chlorine dioxide" EXACT [IUPAC:] synonym: "dioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "[O]Cl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO2/c2-1-3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10049-04-4 "CAS Registry Number" xref: Gmelin:1265 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37750 [Term] id: CHEBI:29416 name: chlorine trioxide synonym: "(ClO3)(.)" RELATED [ChEBI:] synonym: "ClO3(.)" RELATED [IUPAC:] synonym: "chlorine trioxide" EXACT [IUPAC:] synonym: "trioxido-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "[O]Cl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO3/c2-1(3)4" RELATED InChI [ChEBI:] xref: ChemIDplus:13932-10-0 "CAS Registry Number" xref: NIST Chemistry WebBook:13932-10-0 "CAS Registry Number" xref: Gmelin:1490 "Gmelin Registry Number" is_a: CHEBI:37750 is_a: CHEBI:36871 [Term] id: CHEBI:30242 name: fluoridooxygen(.) synonym: "OF(.)" RELATED [IUPAC:] synonym: "fluoridooxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen fluoride" RELATED [ChemIDplus:] synonym: "oxygen monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "[O]F" RELATED SMILES [ChEBI:] synonym: "InChI=1/FO/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:12061-70-0 "CAS Registry Number" xref: NIST Chemistry WebBook:12061-70-0 "CAS Registry Number" xref: Gmelin:535 "Gmelin Registry Number" is_a: CHEBI:37752 is_a: CHEBI:36871 [Term] id: CHEBI:29411 name: trioxidanyl synonym: "HO3(.)" RELATED [IUPAC:] synonym: "HOOO(.)" RELATED [IUPAC:] synonym: "hydrido-1kappaH-trioxygen(2O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidanyl" EXACT [IUPAC:] synonym: "HO3" RELATED FORMULA [ChEBI:] synonym: "[H]OO[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO3/c1-3-2/h1H" RELATED InChI [ChEBI:] xref: Gmelin:662585 "Gmelin Registry Number" is_a: CHEBI:36871 relationship: has_functional_parent CHEBI:46736 [Term] id: CHEBI:29875 name: bromidodioxygen(.) synonym: "(BrOO)(.)" RELATED [ChEBI:] synonym: "BrOO" RELATED [NIST Chemistry WebBook:] synonym: "BrOO(.)" RELATED [IUPAC:] synonym: "bromidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine peroxide" RELATED [IUPAC:] synonym: "bromine superoxide" RELATED [ChEBI:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "[O]OBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO2/c1-3-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:67177-47-3 "CAS Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29874 name: bromine dioxide synonym: "(OBrO)(.)" RELATED [ChEBI:] synonym: "BrO2(.)" RELATED [IUPAC:] synonym: "OBrO" RELATED [NIST Chemistry WebBook:] synonym: "bromine dioxide" EXACT [ChEBI:] synonym: "dioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Br]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO2/c2-1-3" RELATED InChI [ChEBI:] xref: Gmelin:130383 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21255-83-4 "CAS Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29893 name: bromine tetraoxide synonym: "(BrO4)(.)" RELATED [ChEBI:] synonym: "BrO4(.)" RELATED [IUPAC:] synonym: "bromine tetraoxide" EXACT [IUPAC:] synonym: "tetraoxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] synonym: "[O][Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO4/c2-1(3,4)5" RELATED InChI [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29887 name: bromine trioxide synonym: "(BrO3)(.)" RELATED [ChEBI:] synonym: "BrO3(.)" RELATED [IUPAC:] synonym: "bromine trioxide" EXACT [IUPAC:] synonym: "trioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "[O]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO3/c2-1(3)4" RELATED InChI [ChEBI:] is_a: CHEBI:36871 is_a: CHEBI:37764 [Term] id: CHEBI:29876 name: oxidobromine(.) alt_id: CHEBI:29869 alt_id: CHEBI:29870 synonym: "BrO(.)" RELATED [IUPAC:] synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidobromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED [ChEBI:] synonym: "bromine monooxide" RELATED [IUPAC:] synonym: "bromine monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine oxide" RELATED [ChemIDplus:] synonym: "BrO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[O]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:1037 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15656-19-6 "CAS Registry Number" xref: ChemIDplus:15656-19-6 "CAS Registry Number" is_a: CHEBI:37764 is_a: CHEBI:36871 [Term] id: CHEBI:29902 name: iodidodioxygen(.) synonym: "(IOO)(.)" RELATED [ChEBI:] synonym: "IOO" RELATED [NIST Chemistry WebBook:] synonym: "IOO(.)" RELATED [IUPAC:] synonym: "iodidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine peroxide" RELATED [ChEBI:] synonym: "iodine superoxide" RELATED [ChEBI:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "[O]OI" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO2/c1-3-2" RELATED InChI [ChEBI:] is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29901 name: iodine dioxide synonym: "(OIO)(.)" RELATED [ChEBI:] synonym: "IO2(.)" RELATED [IUPAC:] synonym: "OIO" RELATED [NIST Chemistry WebBook:] synonym: "[IO2](.)" RELATED [ChEBI:] synonym: "dioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "iodine dioxide" EXACT [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "O=[I]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO2/c2-1-3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13494-92-3 "CAS Registry Number" xref: Gmelin:404604 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37751 [Term] id: CHEBI:29910 name: iodine tetraoxide synonym: "(IO4)(.)" RELATED [ChEBI:] synonym: "IO4(.)" RELATED [IUPAC:] synonym: "iodine tetraoxide" EXACT [IUPAC:] synonym: "tetraoxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] synonym: "[O]I(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO4/c2-1(3,4)5" RELATED InChI [ChEBI:] xref: Gmelin:1317501 "Gmelin Registry Number" is_a: CHEBI:36871 is_a: CHEBI:37751 [Term] id: CHEBI:29906 name: iodine trioxide synonym: "(IO3)(.)" RELATED [ChEBI:] synonym: "IO3(.)" RELATED [IUPAC:] synonym: "iodine trioxide" EXACT [IUPAC:] synonym: "trioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "[O]I(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO3/c2-1(3)4" RELATED InChI [ChEBI:] xref: Gmelin:404671 "Gmelin Registry Number" is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29896 name: oxidoiodine(.) synonym: "IO(.)" RELATED [IUPAC:] synonym: "iodine monooxide" RELATED [IUPAC:] synonym: "iodine monoxide" RELATED [IUPAC:] synonym: "iodine oxide" RELATED [NIST Chemistry WebBook:] synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "[O]I" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:1170 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14696-98-1 "CAS Registry Number" is_a: CHEBI:37751 is_a: CHEBI:36871 [Term] id: CHEBI:29929 name: (dioxido)hydroxidodioxidosulfur(.) synonym: "(dioxido)hydroxidodioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSO4(.)" RELATED [IUPAC:] synonym: "[SO2(OH)(OO)]2(.)" RELATED [IUPAC:] synonym: "sulfodioxidanyl" RELATED [ChEBI:] synonym: "HO5S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO5S/c1-5-6(2,3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:82156 "Gmelin Registry Number" is_a: CHEBI:36871 relationship: has_functional_parent CHEBI:29286 is_a: CHEBI:33402 [Term] id: CHEBI:29410 name: (hydridosulfido)dioxygen(.) synonym: "(hydridosulfido)dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HSOO(.)" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]SO[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2S/c1-2-3/h3H" RELATED InChI [ChEBI:] xref: Gmelin:1123425 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:29409 name: hydridosulfidodioxygen(.) synonym: "HOOS(.)" RELATED [IUPAC:] synonym: "hydrido-1kappaH-sulfido-2kappaS-dioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridosulfidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxysulfanyl" RELATED [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] synonym: "[H]OO[S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2S/c1-2-3/h1H" RELATED InChI [ChEBI:] xref: Gmelin:1123426 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:30555 name: germyl synonym: "(GeH3)(.)" RELATED [ChEBI:] synonym: "GeH3(.)" RELATED [IUPAC:] synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "germyl radical" RELATED [NIST Chemistry WebBook:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/GeH3/h1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13765-45-2 "CAS Registry Number" xref: Gmelin:586 "Gmelin Registry Number" is_a: CHEBI:33587 is_a: CHEBI:36871 [Term] id: CHEBI:30560 name: silyl synonym: "(SiH3)(.)" RELATED [ChEBI:] synonym: "SiH3(.)" RELATED [ChEBI:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "silyl radical" RELATED [NIST Chemistry WebBook:] synonym: "trihydridosilicon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Si/h1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13765-44-1 "CAS Registry Number" xref: Gmelin:265 "Gmelin Registry Number" is_a: CHEBI:33329 is_a: CHEBI:36871 [Term] id: CHEBI:30558 name: plumbyl synonym: "(PbH3)(.)" RELATED [ChEBI:] synonym: "PbH3(.)" RELATED [IUPAC:] synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridolead(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb.3H" RELATED InChI [ChEBI:] xref: Gmelin:814217 "Gmelin Registry Number" is_a: CHEBI:37184 is_a: CHEBI:36871 [Term] id: CHEBI:30559 name: stannyl synonym: "(SnH3)(.)" RELATED [ChEBI:] synonym: "SnH3(.)" RELATED [IUPAC:] synonym: "stannyl" EXACT [IUPAC:] synonym: "tin trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotin(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn.3H" RELATED InChI [ChEBI:] xref: Gmelin:782 "Gmelin Registry Number" is_a: CHEBI:37183 is_a: CHEBI:36871 [Term] id: CHEBI:29767 name: aminoxyl synonym: "H2NO(.)" RELATED [IUPAC:] synonym: "aminooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoxyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroxide" RELATED [ChEBI:] synonym: "nitroxyl radical" RELATED [ChEBI:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2NO/c1-2/h1H2" RELATED InChI [ChEBI:] xref: Gmelin:475 "Gmelin Registry Number" is_a: CHEBI:36871 [Term] id: CHEBI:29330 name: nitrosodioxidanyl synonym: "(dioxido)oxidonitrogen(.)" RELATED [IUPAC:] synonym: "ONOO(.)" RELATED [IUPAC:] synonym: "nitrosodioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoperoxidonitrogen(.)" RELATED [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1-4-3" RELATED InChI [ChEBI:] is_a: CHEBI:36871 [Term] id: CHEBI:36872 name: organic radicals synonym: "organic radical" RELATED [ChEBI:] is_a: CHEBI:26519 [Term] id: CHEBI:29425 name: nitridosulfidocarbon(.) synonym: "(SCN)(.)" RELATED [IUPAC:] synonym: "SCN(.)" RELATED [IUPAC:] synonym: "cyanosulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridosulfidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocyanato radical" RELATED [NIST Chemistry WebBook:] synonym: "CNS" RELATED FORMULA [ChEBI:] synonym: "[S]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNS/c2-1-3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15941-77-2 "CAS Registry Number" xref: Beilstein:1847730 "Beilstein Registry Number" xref: Gmelin:25174 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:29200 [Term] id: CHEBI:29306 name: cyanyl synonym: "(CN)(.)" RELATED [IUPAC:] synonym: "CN(.)" RELATED [IUPAC:] synonym: "cyano radical" RELATED [NIST Chemistry WebBook:] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "cyanyl" EXACT [IUPAC:] synonym: "nitridocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "[C]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CN/c1-2" RELATED InChI [ChEBI:] xref: Beilstein:1697323 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2074-87-5 "CAS Registry Number" xref: Gmelin:88 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:18407 [Term] id: CHEBI:29442 name: nitridoselenidocarbon(.) synonym: "(SeCN)(.)" RELATED [IUPAC:] synonym: "SeCN(.)" RELATED [IUPAC:] synonym: "cyanoselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridoselenidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] synonym: "[Se]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNSe/c2-1-3" RELATED InChI [ChEBI:] xref: Gmelin:217370 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:29778 is_a: CHEBI:36872 [Term] id: CHEBI:29808 name: nitridooxidocarbon(.) synonym: "NCO radical" RELATED [NIST Chemistry WebBook:] synonym: "OCN(.)" RELATED [IUPAC:] synonym: "cyanato" RELATED [NIST Chemistry WebBook:] synonym: "isocyanato radical" RELATED [NIST Chemistry WebBook:] synonym: "nitridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] synonym: "[O]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CNO/c2-1-3" RELATED InChI [ChEBI:] xref: Beilstein:1698449 "Beilstein Registry Number" xref: Beilstein:1901015 "Beilstein Registry Number" xref: NIST Chemistry WebBook:22400-26-6 "CAS Registry Number" xref: Gmelin:826 "Gmelin Registry Number" is_a: CHEBI:36872 [Term] id: CHEBI:33544 name: alpha-amino-acid radicals synonym: "alpha-amino-acid radical" RELATED [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:33546 name: D-amino acid radicals is_a: CHEBI:33544 [Term] id: CHEBI:32738 name: D-cysteinyl radical synonym: "D-cystein-S-yl" RELATED [ChEBI:] synonym: "D-cysteine radical" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical" RELATED [ChEBI:] synonym: "D-cysteine(.)" RELATED [ChEBI:] synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] is_a: CHEBI:33546 relationship: is_enantiomer_of CHEBI:32736 is_a: CHEBI:32740 relationship: has_functional_parent CHEBI:16375 [Term] id: CHEBI:32739 name: D-cysteinyl radical residue synonym: "-D-Cys(.)-" RELATED [ChEBI:] synonym: "D-Cys radical" RELATED [ChEBI:] synonym: "D-Cys(.)" RELATED [ChEBI:] synonym: "D-cysteine radical residue" RELATED [ChEBI:] synonym: "D-cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32741 relationship: is_enantiomer_of CHEBI:32737 relationship: is_substituent_group_from CHEBI:32738 relationship: has_functional_parent CHEBI:29951 [Term] id: CHEBI:32723 name: D-tryptophanyl radical synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan radical" RELATED [ChEBI:] synonym: "D-tryptophan(.)" RELATED [ChEBI:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:33546 relationship: is_enantiomer_of CHEBI:32712 is_a: CHEBI:32730 relationship: is_conjugate_base_of CHEBI:32724 relationship: has_functional_parent CHEBI:16296 [Term] id: CHEBI:32725 name: D-tryptophanyl radical residue synonym: "-D-Trp(.)-" RELATED [ChEBI:] synonym: "D-Trp radical" RELATED [ChEBI:] synonym: "D-Trp(.)" RELATED [ChEBI:] synonym: "D-tryptophan radical residue" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32733 relationship: is_enantiomer_of CHEBI:32714 relationship: is_substituent_group_from CHEBI:32723 relationship: is_conjugate_base_of CHEBI:32726 relationship: has_functional_parent CHEBI:29955 [Term] id: CHEBI:33547 name: L-amino acid radicals is_a: CHEBI:33544 [Term] id: CHEBI:32736 name: L-cysteinyl radical synonym: "L-cystein-S-yl" RELATED [ChEBI:] synonym: "L-cysteine radical" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical" RELATED [ChEBI:] synonym: "L-cysteine(.)" RELATED [ChEBI:] synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:4243259 "Beilstein Registry Number" is_a: CHEBI:32740 is_a: CHEBI:33547 relationship: is_enantiomer_of CHEBI:32738 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:32737 name: L-cysteinyl radical residue synonym: "-Cys(.)-" RELATED [ChEBI:] synonym: "L-cysteine radical residue" RELATED [ChEBI:] synonym: "L-cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "Cys radical" RELATED [ChEBI:] synonym: "Cys(.)" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:32741 relationship: is_enantiomer_of CHEBI:32739 relationship: is_substituent_group_from CHEBI:32736 relationship: has_functional_parent CHEBI:29950 is_a: CHEBI:33728 [Term] id: CHEBI:32712 name: L-tryptophanyl radical synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan radical" RELATED [ChEBI:] synonym: "L-tryptophan(.)" RELATED [ChEBI:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:6334208 "Beilstein Registry Number" is_a: CHEBI:33547 relationship: is_enantiomer_of CHEBI:32723 is_a: CHEBI:32730 relationship: has_functional_parent CHEBI:16828 relationship: is_conjugate_base_of CHEBI:32713 [Term] id: CHEBI:32714 name: L-tryptophanyl radical residue synonym: "-Trp(.)-" RELATED [ChEBI:] synonym: "L-tryptophan radical residue" RELATED [ChEBI:] synonym: "Trp radical" RELATED [ChEBI:] synonym: "Trp(.)" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:32733 relationship: is_enantiomer_of CHEBI:32725 relationship: is_substituent_group_from CHEBI:32712 relationship: is_conjugate_base_of CHEBI:32715 relationship: has_functional_parent CHEBI:29954 [Term] id: CHEBI:32721 name: glycyl radical synonym: "amino(carboxy)methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "gly(.)" RELATED [IUPAC:] synonym: "glycine radical" RELATED [ChEBI:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] synonym: "N[CH]C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1903152 "Beilstein Registry Number" is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:32722 name: glycyl radical residue synonym: "-Gly(.)-" RELATED [ChEBI:] synonym: "Gly radical" RELATED [ChEBI:] synonym: "Gly(.)" RELATED [ChEBI:] synonym: "glycine radical residue" RELATED [ChEBI:] synonym: "C2H2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 relationship: is_substituent_group_from CHEBI:32721 [Term] id: CHEBI:32730 name: tryptophanyl radical synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "trp(.)" RELATED [ChEBI:] synonym: "tryptophan radical" RELATED [ChEBI:] synonym: "tryptophan(.)" RELATED [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1c[n]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:27897 relationship: is_conjugate_base_of CHEBI:32729 [Term] id: CHEBI:32733 name: tryptophanyl radical residue synonym: "tryptophan radical residue" RELATED [ChEBI:] synonym: "C11H9N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32730 relationship: is_conjugate_base_of CHEBI:32734 relationship: has_functional_parent CHEBI:32732 [Term] id: CHEBI:32783 name: tyrosinyl radical synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine radical" RELATED [ChEBI:] synonym: "tyrosine(.)" RELATED [ChEBI:] synonym: "tyrosinyl" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2941069 "Beilstein Registry Number" is_a: CHEBI:33544 relationship: has_functional_parent CHEBI:18186 relationship: is_conjugate_base_of CHEBI:32787 [Term] id: CHEBI:32759 name: L-tyrosinyl radical synonym: "L-tyrosine radical" RELATED [ChEBI:] synonym: "L-tyrosine(.)" RELATED [ChEBI:] synonym: "L-tyrosinyl" RELATED [ChEBI:] synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2941070 "Beilstein Registry Number" is_a: CHEBI:32783 relationship: is_enantiomer_of CHEBI:32777 relationship: has_functional_parent CHEBI:17895 relationship: is_conjugate_base_of CHEBI:32763 [Term] id: CHEBI:32766 name: L-tyrosinyl radical residue synonym: "-Tyr(.)-" RELATED [ChEBI:] synonym: "L-tyrosine radical residue" RELATED [ChEBI:] synonym: "Tyr radical" RELATED [ChEBI:] synonym: "Tyr(.)" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33728 is_a: CHEBI:32791 relationship: is_enantiomer_of CHEBI:32781 relationship: is_substituent_group_from CHEBI:32759 relationship: is_conjugate_base_of CHEBI:32767 [Term] id: CHEBI:32777 name: D-tyrosinyl radical synonym: "D-tyrosine radical" RELATED [ChEBI:] synonym: "D-tyrosine(.)" RELATED [ChEBI:] synonym: "D-tyrosinyl" RELATED [ChEBI:] synonym: "{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc([O])cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:32783 relationship: is_enantiomer_of CHEBI:32759 relationship: has_functional_parent CHEBI:28479 relationship: is_conjugate_base_of CHEBI:32776 [Term] id: CHEBI:32781 name: D-tyrosinyl radical residue synonym: "-D-Tyr(.)-" RELATED [ChEBI:] synonym: "D-Tyr radical" RELATED [ChEBI:] synonym: "D-Tyr(.)" RELATED [ChEBI:] synonym: "D-tyrosine radical residue" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32791 relationship: is_enantiomer_of CHEBI:32766 relationship: is_substituent_group_from CHEBI:32777 relationship: is_conjugate_base_of CHEBI:32782 [Term] id: CHEBI:32791 name: tyrosinyl radical residue synonym: "tyrosine radical residue" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35417 relationship: is_substituent_group_from CHEBI:32783 relationship: is_conjugate_base_of CHEBI:32792 [Term] id: CHEBI:32740 name: cysteinyl radical synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cys(.)" RELATED [ChEBI:] synonym: "cystein-S-yl" RELATED [ChEBI:] synonym: "cysteine radical" RELATED [ChEBI:] synonym: "cysteine thiyl radical" RELATED [ChEBI:] synonym: "cysteine(.)" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] synonym: "NC(C[S])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1857275 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15356 is_a: CHEBI:33544 [Term] id: CHEBI:32741 name: cysteinyl radical residue synonym: "cysteine radical residue" RELATED [ChEBI:] synonym: "cysteine thiyl radical residue" RELATED [ChEBI:] synonym: "C3H4NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32740 is_a: CHEBI:33710 is_a: CHEBI:35417 [Term] id: CHEBI:39477 name: aminoxyls def: "Radicals derived from hydroxylamines by removal of the hydrogen atom from the hydroxy group. The synonymous terms nitroxyl radicals and nitroxides erroneously suggest the presence of a nitro group." [] synonym: "nitroxides" RELATED [ChEBI:] synonym: "nitroxyl radicals" RELATED [ChEBI:] is_a: CHEBI:36872 [Term] id: CHEBI:32849 name: TEMPO synonym: "(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,5,5-tetramethylpentamethylene nitroxide" RELATED [NIST Chemistry WebBook:] synonym: "2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [NIST Chemistry WebBook:] synonym: "2,2,6,6-tetramethylpiperidinooxy radical" RELATED [NIST Chemistry WebBook:] synonym: "TEMPO" EXACT [ChemIDplus:] synonym: "C9H18NO" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC(C)(C)N1[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1422418 "Beilstein Registry Number" xref: ChemIDplus:2564-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2564-83-2 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:39477 [Term] id: CHEBI:33228 name: TOAC synonym: "(4-amino-4-carboxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-amino-4-carboxy-2,2,6,6-tetramethyl-1-piperidinyloxy" RELATED [ChemIDplus:] synonym: "TOAC" EXACT [ChemIDplus:] synonym: "C10H19N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)" RELATED InChI [ChEBI:] xref: ChemIDplus:15871-57-5 "CAS Registry Number" xref: Beilstein:3965107 "Beilstein Registry Number" xref: Beilstein:4139900 "Beilstein Registry Number" is_a: CHEBI:26148 is_a: CHEBI:39477 [Term] id: CHEBI:45594 name: 1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-pyrrolidin-3-ylcarbonylamino)propan-2-yl diphosphate is_a: CHEBI:39477 is_a: CHEBI:46731 is_a: CHEBI:22680 is_a: CHEBI:35716 is_a: CHEBI:46770 [Term] id: CHEBI:44491 name: 4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl\}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl is_a: CHEBI:48588 is_a: CHEBI:35716 is_a: CHEBI:39477 [Term] id: CHEBI:32772 name: methyloxidanyl synonym: "CH3-O(.)" RELATED [IUPAC:] synonym: "methoxy" RELATED [ChemIDplus:] synonym: "methoxy radical" RELATED [NIST Chemistry WebBook:] synonym: "methoxyl" RELATED [ChemIDplus:] synonym: "methyloxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methyloxy" RELATED [ChemIDplus:] synonym: "CH3O" RELATED FORMULA [ChEBI:] synonym: "C[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3O/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1696895 "Beilstein Registry Number" xref: ChemIDplus:2143-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2143-68-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17790 is_a: CHEBI:36872 [Term] id: CHEBI:29309 name: methyl synonym: "(CH3)(.)" RELATED [ChEBI:] synonym: "CH3(.)" RELATED [IUPAC:] synonym: "Methyl radical" RELATED [NIST Chemistry WebBook:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1696831 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2229-07-4 "CAS Registry Number" xref: Gmelin:57 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:16183 is_a: CHEBI:36872 [Term] id: CHEBI:46886 name: formylmethyl synonym: "2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "[H][C]([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3O/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:2036152 "Beilstein Registry Number" xref: Gmelin:322850 "Gmelin Registry Number" xref: NIST Chemistry WebBook:4400-01-5 "CAS Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:46887 name: acetyl synonym: "CH3CO" RELATED [NIST Chemistry WebBook:] synonym: "acetyl radical" RELATED [ChemIDplus:] synonym: "methyloxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] synonym: "C[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3O/c1-2-3/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1697938 "Beilstein Registry Number" xref: ChemIDplus:3170-69-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3170-69-2 "CAS Registry Number" xref: Gmelin:786 "Gmelin Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:29327 name: oxomethyl synonym: "HCO(.)" RELATED [IUPAC:] synonym: "formyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO" RELATED FORMULA [ChEBI:] synonym: "[H][C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO/c1-2/h1H" RELATED InChI [ChEBI:] xref: Beilstein:1697322 "Beilstein Registry Number" xref: Gmelin:24824 "Gmelin Registry Number" xref: NIST Chemistry WebBook:2597-44-6 "CAS Registry Number" is_a: CHEBI:36872 relationship: has_functional_parent CHEBI:16842 [Term] id: CHEBI:33099 name: (hydridonitrato)hydroxidocarbon(.) synonym: "(hydridonitrato)hydroxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HNCOH(.)" RELATED [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "O[C]=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:2232282 "Beilstein Registry Number" is_a: CHEBI:36872 [Term] id: CHEBI:48372 name: anilinyl synonym: "anilino" RELATED [IUPAC:] synonym: "anilino radical" RELATED [NIST Chemistry WebBook:] synonym: "anilinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenaminyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylamino" RELATED [IUPAC:] synonym: "C6H6N" RELATED FORMULA [ChEBI:] synonym: "[NH]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1927175 "Beilstein Registry Number" xref: ChemIDplus:2348-49-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2348-49-4 "CAS Registry Number" xref: Gmelin:82394 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:17296 is_a: CHEBI:36872 [Term] id: CHEBI:33100 name: carbamoyl synonym: "(dihydridonitrato)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NCO(.)" RELATED [IUPAC:] synonym: "aminooxomethyl" RELATED [ChemIDplus:] synonym: "carbamoyl" EXACT [ChemIDplus:] synonym: "carbamoyl radical" RELATED [ChemIDplus:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] synonym: "N[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2H2" RELATED InChI [ChEBI:] xref: Beilstein:1901012 "Beilstein Registry Number" xref: Gmelin:239484 "Gmelin Registry Number" xref: ChemIDplus:2858-51-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:36872 [Term] id: CHEBI:25700 name: organic molecular entities def: "An organic molecular entity is a molecular entity that contains carbon." [] synonym: "organic compounds" RELATED [ChEBI:] synonym: "organic entity" RELATED [ChEBI:] is_a: CHEBI:23367 is_a: CHEBI:33582 [Term] id: CHEBI:25707 name: organometallic compounds def: "Organometallic compounds are compounds having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." [] synonym: "metalloorganic compounds" RELATED [ChEBI:] synonym: "metalloorganics" RELATED [ChEBI:] synonym: "metalorganic compounds" RELATED [ChEBI:] synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "organometallics" RELATED [ChEBI:] is_a: CHEBI:25700 is_a: CHEBI:35703 [Term] id: CHEBI:25706 name: organomercury compounds def: "An organomercury compound is a compound containing at least one carbon-mercury bond." [] synonym: "organomercury compound" RELATED [ChEBI:] is_a: CHEBI:25196 is_a: CHEBI:25707 [Term] id: CHEBI:33255 name: alkylmercury compounds alt_id: CHEBI:22336 alt_id: CHEBI:2589 synonym: "alkylmercury" RELATED [IntEnz:] synonym: "Alkylmercury" RELATED [KEGG COMPOUND:] synonym: "HgR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01886 "KEGG COMPOUND" is_a: CHEBI:25706 [Term] id: CHEBI:33214 name: ethylmercurithiosalicylic acid synonym: "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" RELATED [MSDchem:] synonym: "2-(ethylmercuriothio)benzoic acid" RELATED [ChemIDplus:] synonym: "[(2-carboxyphenyl)sulfanyl](ethyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "[(o-carboxyphenyl)thio]ethylmercury" RELATED [ChEBI:] synonym: "C9H10HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1/fC7H5O2S.C2H5.Hg/h10h,8H;;/q-1;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:148-61-8 "CAS Registry Number" xref: Beilstein:4139322 "Beilstein Registry Number" xref: MSDchem:EMT "MSDchem" is_a: CHEBI:33255 relationship: is_conjugate_acid_of CHEBI:33215 [Term] id: CHEBI:9546 name: thimerosal synonym: "o-(ethylmercurithio)benzoic acid sodium salt" RELATED [ChemIDplus:] synonym: "Merthiolate" RELATED [KEGG COMPOUND:] synonym: "Thimerosal" EXACT [KEGG COMPOUND:] synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" RELATED [ChemIDplus:] synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" RELATED [ChemIDplus:] synonym: "ethylmercurithiosalicylate sodium" RELATED [ChemIDplus:] synonym: "mercurothiolate" RELATED [ChemIDplus:] synonym: "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium ethylmercurithiosalicylate" RELATED [ChemIDplus:] synonym: "thiomersalate" RELATED [ChemIDplus:] synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:] synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2" RELATED InChI [ChEBI:] xref: Gmelin:1677155 "Gmelin Registry Number" xref: ChemIDplus:54-64-8 "CAS Registry Number" xref: Beilstein:8169555 "Beilstein Registry Number" xref: KEGG COMPOUND:C08044 "KEGG COMPOUND" is_a: CHEBI:33255 [Term] id: CHEBI:33215 name: ethylmercurithiosalicylate synonym: "[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9HgO2S" RELATED FORMULA [ChEBI:] synonym: "CC[Hg]Sc1ccccc1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2/fC7H4O2S.C2H5.Hg/h10h;;/q-2;;m" RELATED InChI [ChEBI:] xref: Gmelin:1675626 "Gmelin Registry Number" relationship: is_part_of CHEBI:9546 relationship: is_conjugate_base_of CHEBI:33214 [Term] id: CHEBI:33204 name: ethylmercury(1+) synonym: "ETHYL MERCURY ION" RELATED [MSDchem:] synonym: "[HgEt](+)" RELATED [IUPAC:] synonym: "ethylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5Hg" RELATED FORMULA [ChEBI:] synonym: "CC[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1" RELATED InChI [ChEBI:] xref: Gmelin:323460 "Gmelin Registry Number" xref: Beilstein:3903035 "Beilstein Registry Number" xref: MSDchem:EMC "MSDchem" is_a: CHEBI:33255 [Term] id: CHEBI:25322 name: methylmercury compounds is_a: CHEBI:33255 [Term] id: CHEBI:30786 name: dimethylmercury synonym: "Dimethyl mercury" RELATED [ChemIDplus:] synonym: "[HgMe2]" RELATED [MolBase:] synonym: "dimethylmercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg]C" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CH3.Hg/h2*1H3;" RELATED InChI [ChEBI:] xref: Gmelin:25889 "Gmelin Registry Number" xref: MolBase:298 "MolBase" xref: Beilstein:3600205 "Beilstein Registry Number" xref: ChemIDplus:593-74-8 "CAS Registry Number" xref: NIST Chemistry WebBook:593-74-8 "CAS Registry Number" is_a: CHEBI:25322 [Term] id: CHEBI:49747 name: methylmercury(1+) alt_id: CHEBI:49745 alt_id: CHEBI:30784 synonym: "METHYL MERCURY ION" RELATED [MSDchem:] synonym: "CH3Hg(+)" RELATED [IUPAC:] synonym: "Methylmercury II" RELATED [ChemIDplus:] synonym: "[HgCH3](+)" RELATED [IUPAC:] synonym: "[HgMe](+)" RELATED [IUPAC:] synonym: "methylmercury ion(1+)" RELATED [ChemIDplus:] synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "methylmercury(II)" RELATED [IUPAC:] synonym: "methylmercury(II) cation" RELATED [ChemIDplus:] synonym: "monomethylmercury cation" RELATED [ChemIDplus:] synonym: "CH3Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3.Hg/h1H3;/q;+1" RELATED InChI [ChEBI:] xref: MSDchem:MMC "MSDchem" xref: Gmelin:1406 "Gmelin Registry Number" xref: ChemIDplus:22967-92-6 "CAS Registry Number" xref: Beilstein:3902999 "Beilstein Registry Number" is_a: CHEBI:25322 [Term] id: CHEBI:30785 name: methylmercury(.) synonym: "CH3Hg(.)" RELATED [IUPAC:] synonym: "methylmercury" RELATED [IUPAC:] synonym: "methylmercury(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monomethylmercury" RELATED [ChemIDplus:] synonym: "CH3Hg" RELATED FORMULA [ChEBI:] synonym: "C[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3.Hg/h1H3;" RELATED InChI [ChEBI:] xref: ChemIDplus:16056-34-1 "CAS Registry Number" xref: Gmelin:259635 "Gmelin Registry Number" xref: Beilstein:3924923 "Beilstein Registry Number" is_a: CHEBI:25322 [Term] id: CHEBI:28216 name: methylmercury chloride alt_id: CHEBI:6883 alt_id: CHEBI:25321 synonym: "CH3HgCl" RELATED [NIST Chemistry WebBook:] synonym: "MeHgCl" RELATED [ChEBI:] synonym: "[HgClMe]" RELATED [ChEBI:] synonym: "chloro(methyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromethylmercury" RELATED [NIST Chemistry WebBook:] synonym: "mercury methyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "methylmercuric chloride" RELATED [ChemIDplus:] synonym: "monomethylmercury chloride" RELATED [NIST Chemistry WebBook:] synonym: "Methylmercury chloride" EXACT [KEGG COMPOUND:] synonym: "CH3ClHg" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:115-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:115-09-3 "CAS Registry Number" xref: Gmelin:1932 "Gmelin Registry Number" xref: ChemIDplus:3600218 "Beilstein Registry Number" xref: KEGG COMPOUND:115-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C11146 "KEGG COMPOUND" xref: ChEBI:c0092 "UM-BBD compID" is_a: CHEBI:36561 relationship: has_functional_parent CHEBI:30785 is_a: CHEBI:23117 [Term] id: CHEBI:22648 name: arylmercury compounds is_a: CHEBI:25706 [Term] id: CHEBI:49484 name: 3-mercuri-4-aminobenzenesulfonamide alt_id: CHEBI:33254 alt_id: CHEBI:49481 synonym: "[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [MSDchem:] synonym: "[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-MERCURI-4-AMINOBENZENESULFONAMIDE" EXACT [MSDchem:] synonym: "C6H7HgN2O2S" RELATED FORMULA [MSDchem:] synonym: "Nc1ccc(cc1[Hg])S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);/f/h8H2;" RELATED InChI [ChEBI:] xref: Beilstein:3670923 "Beilstein Registry Number" xref: MSDchem:AMS "MSDchem" is_a: CHEBI:22648 is_a: CHEBI:35358 [Term] id: CHEBI:49823 name: p-mercuribenzenesulfonic acid alt_id: CHEBI:33205 alt_id: CHEBI:49822 synonym: "(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "PMBS" RELATED [ChEBI:] synonym: "PARA-MERCURY-BENZENESULFONIC ACID" RELATED [MSDchem:] synonym: "C6H5HgO3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);" RELATED InChI [ChEBI:] xref: MSDchem:PMB "MSDchem" is_a: CHEBI:22648 is_a: CHEBI:33555 [Term] id: CHEBI:33206 name: p-chloromercuribenzenesulfonic acid synonym: "4-chloromercuribenzenesulfonate" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzenesulfonic acid" RELATED [ChEBI:] synonym: "PCMBS" RELATED [ChemIDplus:] synonym: "chloro(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClHgO3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1/fC6H5O3S.Cl.Hg/h7H;1h;/q;-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:554-77-8 "CAS Registry Number" is_a: CHEBI:22648 relationship: is_conjugate_acid_of CHEBI:33207 is_a: CHEBI:33555 [Term] id: CHEBI:49819 name: phenylmercury(.) alt_id: CHEBI:49818 alt_id: CHEBI:2865 synonym: "PHENYLMERCURY" RELATED [MSDchem:] synonym: "HgPh(.)" RELATED [IUPAC:] synonym: "phenylmercury(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;" RELATED InChI [ChEBI:] xref: MSDchem:PHG "MSDchem" xref: Gmelin:240565 "Gmelin Registry Number" is_a: CHEBI:22648 [Term] id: CHEBI:30787 name: phenylmercury(1+) synonym: "Phenyl mercury(1+)" RELATED [ChemIDplus:] synonym: "[HgPh](+)" RELATED [IUPAC:] synonym: "phenylmercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylmercury(II)" RELATED [IUPAC:] synonym: "C6H5Hg" RELATED FORMULA [ChEBI:] synonym: "[Hg+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:23172-37-4 "CAS Registry Number" xref: Gmelin:260971 "Gmelin Registry Number" is_a: CHEBI:22648 [Term] id: CHEBI:27684 name: phenylmercury acetate alt_id: CHEBI:26000 alt_id: CHEBI:8101 synonym: "acetato(phenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl mercuric acetate" RELATED [ChemIDplus:] synonym: "phenylmercuric acetate" RELATED [ChemIDplus:] synonym: "phenylmercury(II) acetate" RELATED [ChemIDplus:] synonym: "Phenylmercury acetate" EXACT [KEGG COMPOUND:] synonym: "C8H8HgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[Hg]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1/fC6H5.C2H3O2.Hg/q;-1;m" RELATED InChI [ChEBI:] xref: Beilstein:3662930 "Beilstein Registry Number" xref: ChemIDplus:62-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:62-38-4 "CAS Registry Number" xref: Gmelin:83357 "Gmelin Registry Number" xref: ChEBI:c0093 "UM-BBD compID" xref: KEGG COMPOUND:62-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C11151 "KEGG COMPOUND" is_a: CHEBI:22648 [Term] id: CHEBI:33269 name: 3-acetoxymercuri-4-aminobenzenesulfonamide synonym: "(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury" RELATED [ChemIDplus:] synonym: "(acetyloxy)[2-amino-5-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE" RELATED [MSDchem:] synonym: "3-acetoxymercuri-4-aminobenzenesulfonamide" EXACT [ChemIDplus:] synonym: "3-amabs" RELATED [ChemIDplus:] synonym: "C8H10HgN2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1/fC6H7N2O2S.C2H3O2.Hg/h8H2;;/q;-1;m" RELATED InChI [ChEBI:] xref: Gmelin:103297 "Gmelin Registry Number" xref: ChemIDplus:16438-56-5 "CAS Registry Number" xref: Beilstein:3675030 "Beilstein Registry Number" xref: MSDchem:AAS "MSDchem" is_a: CHEBI:22648 is_a: CHEBI:35358 [Term] id: CHEBI:25194 name: mercuribenzoic acids is_a: CHEBI:25706 is_a: CHEBI:22723 [Term] id: CHEBI:28886 name: p-mercuribenzoic acid alt_id: CHEBI:10628 alt_id: CHEBI:49729 alt_id: CHEBI:20436 synonym: "MERCURIBENZOIC ACID" RELATED [MSDchem:] synonym: "(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "4-mercuribenzoic acid" RELATED [ChEBI:] synonym: "C7H5HgO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc([Hg])cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;" RELATED InChI [ChEBI:] xref: MSDchem:MBO "MSDchem" relationship: is_conjugate_acid_of CHEBI:20435 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25194 [Term] id: CHEBI:28420 name: p-chloromercuribenzoic acid alt_id: CHEBI:10620 alt_id: CHEBI:25821 synonym: "(4-carboxyphenyl)chloromercury" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-carboxyphenyl)chloromercury" RELATED [ChemIDplus:] synonym: "4-carboxyphenylmercuric chloride" RELATED [ChemIDplus:] synonym: "4-chloromercuribenzoic acid" RELATED [ChemIDplus:] synonym: "4-chloromercuriobenzoic acid" RELATED [ChemIDplus:] synonym: "p-(chloromercuri)benzoic acid" RELATED [ChemIDplus:] synonym: "PCMB" RELATED [ChemIDplus:] synonym: "p-Chloromercuribenzoate" RELATED [KEGG COMPOUND:] synonym: "p-Chloromercuribenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H5ClHgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc([Hg]Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1/fC7H5O2.Cl.Hg/h8H;1h;/q;-1;m" RELATED InChI [ChEBI:] xref: Gmelin:261316 "Gmelin Registry Number" xref: Beilstein:3662892 "Beilstein Registry Number" xref: ChemIDplus:59-85-8 "CAS Registry Number" xref: KEGG COMPOUND:59-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C03444 "KEGG COMPOUND" is_a: CHEBI:25194 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23117 [Term] id: CHEBI:39152 name: mercury difulminate synonym: "Hg(CNO)2" RELATED [ChEBI:] synonym: "Knallquecksilber" RELATED [ChEBI:] synonym: "O-N#C-Hg-C#N-O" RELATED [ChEBI:] synonym: "Quecksilber(II)-fulminat" RELATED [ChEBI:] synonym: "bis[(oxidoazanylidyne)methyl]mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "fulminate of mercury" RELATED [ChemIDplus:] synonym: "fulminic acid, mercury(2+) salt" RELATED [ChemIDplus:] synonym: "fulminic acid, mercury(II) salt" RELATED [ChemIDplus:] synonym: "mercury difulminate" EXACT [ChemIDplus:] synonym: "mercury fulminate" RELATED [ChemIDplus:] synonym: "mercury(II) fulminate" RELATED [ChemIDplus:] synonym: "C2HgN2O2" RELATED FORMULA [ChEBI:] synonym: "O=N#C[Hg]C#N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CNO.Hg/c2*1-2-3;" RELATED InChI [ChEBI:] xref: Gmelin:139745 "Gmelin Registry Number" xref: Gmelin:217873 "Gmelin Registry Number" xref: ChemIDplus:628-86-4 "CAS Registry Number" is_a: CHEBI:25706 [Term] id: CHEBI:25717 name: organotin compounds synonym: "organotin compound" RELATED [ChEBI:] is_a: CHEBI:27008 is_a: CHEBI:25707 [Term] id: CHEBI:22966 name: butylstannane synonym: "Butyltin" RELATED [UM-BBD:] synonym: "MBT" RELATED [UM-BBD:] synonym: "Sn(Bu)H3" RELATED [IUPAC:] synonym: "[Sn(Bu)H3]" RELATED [ChEBI:] synonym: "butylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;" RELATED InChI [ChEBI:] xref: Gmelin:240042 "Gmelin Registry Number" xref: Beilstein:4123112 "Beilstein Registry Number" xref: ChemIDplus:78763-54-9 "CAS Registry Number" xref: UM-BBD:c0583 "UM-BBD compID" is_a: CHEBI:25717 [Term] id: CHEBI:22843 name: 1-stannylbutan-2-ol synonym: "1-stannylbutan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxybutyltin" RELATED [UM-BBD:] synonym: "C4H12OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;" RELATED InChI [ChEBI:] xref: ChEBI:c0584 "UM-BBD compID" relationship: has_functional_parent CHEBI:22966 [Term] id: CHEBI:30538 name: dimethylstannane synonym: "Dimethyltin dihydride" RELATED [NIST Chemistry WebBook:] synonym: "SnH2Me2" RELATED [IUPAC:] synonym: "[SnH2Me2]" RELATED [ChEBI:] synonym: "dimethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CH3.Sn.2H/h2*1H3;;;" RELATED InChI [ChEBI:] xref: Gmelin:141435 "Gmelin Registry Number" xref: ChemIDplus:2067-76-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2067-76-7 "CAS Registry Number" xref: Beilstein:4122992 "Beilstein Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:30539 name: dimethyltin synonym: "SnMe2" RELATED [IUPAC:] synonym: "[SnMe2]" RELATED [ChEBI:] synonym: "dimethyl-lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylstannylene" RELATED [ChemIDplus:] synonym: "dimethyltin" EXACT [ChemIDplus:] synonym: "dimethyltin(II)" RELATED [IUPAC:] synonym: "C2H6Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn]C" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CH3.Sn/h2*1H3;" RELATED InChI [ChEBI:] xref: ChemIDplus:23120-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:23120-99-2 "CAS Registry Number" xref: Gmelin:25416 "Gmelin Registry Number" xref: Beilstein:3925118 "Beilstein Registry Number" xref: Beilstein:4122991 "Beilstein Registry Number" is_a: CHEBI:25717 relationship: has_parent_hydride CHEBI:37182 [Term] id: CHEBI:27086 name: tributylstannane synonym: "SnBu3H" RELATED [IUPAC:] synonym: "TBT" RELATED [UM-BBD:] synonym: "Tri-n-butyltin" RELATED [UM-BBD:] synonym: "Tri-n-butyltin hydride" RELATED [NIST Chemistry WebBook:] synonym: "Tributyltin" RELATED [ChemIDplus:] synonym: "[Sn(Bu)3H]" RELATED [ChEBI:] synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H28Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](CCCC)(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] xref: Beilstein:3587329 "Beilstein Registry Number" xref: Gmelin:4258 "Gmelin Registry Number" xref: ChemIDplus:688-73-3 "CAS Registry Number" xref: NIST Chemistry WebBook:688-73-3 "CAS Registry Number" xref: ChEBI:c0579 "UM-BBD compID" is_a: CHEBI:25717 [Term] id: CHEBI:22842 name: 1-(dibutylstannyl)butan-2-ol synonym: "1-(dibutylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxybutyldibutyltin" RELATED [UM-BBD:] synonym: "C12H28OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn](CCCC)(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;" RELATED InChI [ChEBI:] xref: ChEBI:c0580 "UM-BBD compID" relationship: has_functional_parent CHEBI:27086 [Term] id: CHEBI:23686 name: dibutylstannane synonym: "DBT" RELATED [UM-BBD:] synonym: "SnBu2H2" RELATED [IUPAC:] synonym: "[Sn(Bu)2H2]" RELATED [ChEBI:] synonym: "di-n-butyltin" RELATED [ChemIDplus:] synonym: "dibutylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "dibutyltin" RELATED [UM-BBD:] synonym: "C8H20Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(CCCC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:1002-53-5 "CAS Registry Number" xref: Gmelin:122928 "Gmelin Registry Number" xref: Beilstein:4123669 "Beilstein Registry Number" xref: UM-BBD:c0581 "UM-BBD compID" is_a: CHEBI:25717 [Term] id: CHEBI:22841 name: 1-(butylstannyl)butan-2-ol synonym: "1-(butylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxybutylbutyltin" RELATED [UM-BBD:] synonym: "C8H20OSn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(CCCC)CC(O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;" RELATED InChI [ChEBI:] xref: ChEBI:c0582 "UM-BBD compID" relationship: has_functional_parent CHEBI:23686 [Term] id: CHEBI:27139 name: triphenyltin(1+) synonym: "Fentin" RELATED [ChemIDplus:] synonym: "SnPh3(+)" RELATED [ChEBI:] synonym: "Triphenyltin" RELATED [UM-BBD:] synonym: "[SnPh3](+)" RELATED [ChEBI:] synonym: "triphenylstannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sn+](c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1" RELATED InChI [ChEBI:] xref: Gmelin:336769 "Gmelin Registry Number" xref: Beilstein:3907538 "Beilstein Registry Number" xref: ChemIDplus:668-34-8 "CAS Registry Number" xref: ChEBI:c0696 "UM-BBD compID" is_a: CHEBI:25717 is_a: CHEBI:22583 [Term] id: CHEBI:23838 name: diphenylstannane synonym: "Diphenyltin" RELATED [UM-BBD:] synonym: "SnH2Ph2" RELATED [IUPAC:] synonym: "[SnH2Ph2]" RELATED [ChEBI:] synonym: "diphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:1011-95-6 "CAS Registry Number" xref: Gmelin:241391 "Gmelin Registry Number" xref: Beilstein:4933262 "Beilstein Registry Number" xref: ChEBI:c0697 "UM-BBD compID" is_a: CHEBI:25717 [Term] id: CHEBI:39293 name: organotin pesticide is_a: CHEBI:25717 [Term] id: CHEBI:39292 name: organotin acaricide is_a: CHEBI:39293 is_a: CHEBI:22153 [Term] id: CHEBI:2959 name: azocyclotin synonym: "(1H-1,2,4-triazol-1-yl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "(1H-1,2,4-triazolyl)tricyclohexylstannane" RELATED [ChemIDplus:] synonym: "1-(tricyclohexylstannyl)-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Azocyclotin" EXACT [KEGG COMPOUND:] synonym: "Peropal" RELATED [ChemIDplus:] synonym: "tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin" RELATED [ChemIDplus:] synonym: "tricyclohexyl(1H-1,2,4-triazol-1-yl)tin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35N3Sn" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)n4cncn4" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:41083-11-8 "CAS Registry Number" xref: KEGG COMPOUND:41083-11-8 "CAS Registry Number" xref: Beilstein:621636 "Beilstein Registry Number" xref: KEGG COMPOUND:C11092 "KEGG COMPOUND" is_a: CHEBI:39292 is_a: CHEBI:35727 [Term] id: CHEBI:4036 name: cyhexatin synonym: "Cyhexatin" EXACT [KEGG COMPOUND:] synonym: "Tricyclohexylzinnhydroxid" RELATED [ChemIDplus:] synonym: "hydroxytricyclohexylstannane" RELATED [ChemIDplus:] synonym: "tricyclohexylhydroxystannane" RELATED [ChemIDplus:] synonym: "tricyclohexylhydroxytin" RELATED [ChemIDplus:] synonym: "tricyclohexylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclohexylstannium hydroxide" RELATED [ChemIDplus:] synonym: "tricyclohexyltin hydroxide" RELATED [ChemIDplus:] synonym: "C18H34OSn" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1/f3C6H11.HO.Sn/h;;;1h;/q;;;-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:13121-70-5 "CAS Registry Number" xref: KEGG COMPOUND:13121-70-5 "CAS Registry Number" xref: Gmelin:31094 "Gmelin Registry Number" xref: Beilstein:6099492 "Beilstein Registry Number" xref: KEGG COMPOUND:C11093 "KEGG COMPOUND" is_a: CHEBI:39292 [Term] id: CHEBI:39294 name: fenbutatin oxide synonym: "SD 14114" RELATED [ChemIDplus:] synonym: "Torque" RELATED [ChemIDplus:] synonym: "Vendex" RELATED [ChemIDplus:] synonym: "bis(tris(2-methyl-2-phenylpropyl)tin)oxide" RELATED [ChemIDplus:] synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" RELATED [ChemIDplus:] synonym: "fenbutatin oxide" EXACT [ChemIDplus:] synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" RELATED [ChemIDplus:] synonym: "C60H78OSn2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c2ccccc2)O[Sn](CC(C)(C)c3ccccc3)(CC(C)(C)c4ccccc4)CC(C)(C)c5ccccc5)c6ccccc6" RELATED SMILES [ChEBI:] synonym: "InChI=1/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13356-08-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13356-08-6 "CAS Registry Number" xref: Gmelin:1585258 "Gmelin Registry Number" xref: Gmelin:1825781 "Gmelin Registry Number" xref: Gmelin:27103 "Gmelin Registry Number" xref: ChemIDplus:4097400 "Beilstein Registry Number" is_a: CHEBI:39292 [Term] id: CHEBI:30473 name: triphenylstannanol synonym: "Sn(OH)Ph3" RELATED [IUPAC:] synonym: "[Sn(OH)Ph3]" RELATED [MolBase:] synonym: "hydroxytriphenylstannane" RELATED [NIST Chemistry WebBook:] synonym: "hydroxytriphenyltin" RELATED [NIST Chemistry WebBook:] synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenyltin hydroxide" RELATED [ChemIDplus:] synonym: "C18H16OSn" RELATED FORMULA [ChEBI:] synonym: "O[Sn](c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m" RELATED InChI [ChEBI:] xref: MolBase:332 "MolBase" xref: Beilstein:4139186 "Beilstein Registry Number" xref: Gmelin:7194 "Gmelin Registry Number" xref: ChemIDplus:76-87-9 "CAS Registry Number" xref: NIST Chemistry WebBook:76-87-9 "CAS Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:30420 name: tetramethyltin synonym: "SnMe4" RELATED [IUPAC:] synonym: "[SnMe4]" RELATED [MolBase:] synonym: "tetramethylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethyltin" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12Sn" RELATED FORMULA [ChEBI:] synonym: "C[Sn](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CH3.Sn/h4*1H3;" RELATED InChI [ChEBI:] xref: Gmelin:1938 "Gmelin Registry Number" xref: Beilstein:3647887 "Beilstein Registry Number" xref: ChemIDplus:594-27-4 "CAS Registry Number" xref: NIST Chemistry WebBook:594-27-4 "CAS Registry Number" xref: MolBase:817 "MolBase" is_a: CHEBI:25717 [Term] id: CHEBI:30537 name: triphenylstannane synonym: "SnHPh3" RELATED [IUPAC:] synonym: "Triphenyltin" RELATED [ChemIDplus:] synonym: "Triphenyltin hydride" RELATED [NIST Chemistry WebBook:] synonym: "[SnHPh3]" RELATED [ChEBI:] synonym: "hydridotriphenyltin" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16Sn" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] xref: Beilstein:3544353 "Beilstein Registry Number" xref: Gmelin:6741 "Gmelin Registry Number" xref: ChemIDplus:892-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:892-20-6 "CAS Registry Number" is_a: CHEBI:25717 [Term] id: CHEBI:33586 name: organolead compounds synonym: "organolead compound" RELATED [ChEBI:] is_a: CHEBI:25707 is_a: CHEBI:33585 [Term] id: CHEBI:30182 name: tetraethyllead synonym: "Bleitetraethyl" RELATED [ChEBI:] synonym: "PbEt4" RELATED [IUPAC:] synonym: "TEL" RELATED [NIST Chemistry WebBook:] synonym: "[PbEt4]" RELATED [MolBase:] synonym: "tetraethyl lead" RELATED [ChemIDplus:] synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20Pb" RELATED FORMULA [ChEBI:] synonym: "CC[Pb](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" RELATED InChI [ChEBI:] xref: ChemIDplus:3903146 "Beilstein Registry Number" xref: MolBase:600 "MolBase" xref: Gmelin:68951 "Gmelin Registry Number" xref: ChemIDplus:78-00-2 "CAS Registry Number" xref: NIST Chemistry WebBook:78-00-2 "CAS Registry Number" is_a: CHEBI:33586 relationship: has_parent_hydride CHEBI:30181 [Term] id: CHEBI:30183 name: tetramethyllead synonym: "Bleitetramethyl" RELATED [ChEBI:] synonym: "PbMe4" RELATED [IUPAC:] synonym: "TML" RELATED [NIST Chemistry WebBook:] synonym: "lead tetramethyl" RELATED [ChemIDplus:] synonym: "tetramethyl lead" RELATED [ChemIDplus:] synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12Pb" RELATED FORMULA [ChEBI:] synonym: "C[Pb](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CH3.Pb/h4*1H3;" RELATED InChI [ChEBI:] xref: Gmelin:2491 "Gmelin Registry Number" xref: ChemIDplus:3902986 "Beilstein Registry Number" xref: ChemIDplus:75-74-1 "CAS Registry Number" xref: NIST Chemistry WebBook:75-74-1 "CAS Registry Number" is_a: CHEBI:33586 [Term] id: CHEBI:30184 name: tetraphenyllead synonym: "PbPh4" RELATED [IUPAC:] synonym: "tetraphenyllead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20Pb" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Pb](c2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:595-89-1 "CAS Registry Number" xref: NIST Chemistry WebBook:595-89-1 "CAS Registry Number" is_a: CHEBI:33586 [Term] id: CHEBI:35409 name: organochromium compounds synonym: "organochromium compound" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:25707 [Term] id: CHEBI:30677 name: chromocene synonym: "[Cr(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)chromium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "chromocene" EXACT [IUPAC:] synonym: "C10H10Cr" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Cr]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1271-24-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-24-5 "CAS Registry Number" xref: Gmelin:3366 "Gmelin Registry Number" is_a: CHEBI:33963 is_a: CHEBI:35409 [Term] id: CHEBI:33031 name: hexacarbonylchromium synonym: "Cr(CO)6" RELATED [IUPAC:] synonym: "[Cr(CO)6]" RELATED [MolBase:] synonym: "chromium hexacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "hexacarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6CrO6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CO.Cr/c6*1-2;" RELATED InChI [ChEBI:] xref: ChemIDplus:13007-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13007-92-6 "CAS Registry Number" xref: Gmelin:3976 "Gmelin Registry Number" xref: MolBase:56 "MolBase" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:30640 name: hexacyanochromate(3-) synonym: "[Cr(CN)6](3-)" RELATED [MolBase:] synonym: "hexacyanidochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6CrN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Cr/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] xref: MolBase:208 "MolBase" xref: Gmelin:3895 "Gmelin Registry Number" is_a: CHEBI:35409 [Term] id: CHEBI:33032 name: pentacarbonylchromate(2-) synonym: "[Cr(CO)5](2-)" RELATED [MolBase:] synonym: "pentacarbonylchromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacarbonylchromate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5CrO5" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CO.Cr/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] xref: Gmelin:328124 "Gmelin Registry Number" xref: MolBase:365 "MolBase" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:33029 name: tetracarbonylchromate(4-) synonym: "[Cr(CO)4](4-)" RELATED [MolBase:] synonym: "tetracarbonylchromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylchromate(-IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr-4](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CO.Cr/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] xref: Gmelin:1242881 "Gmelin Registry Number" xref: MolBase:364 "MolBase" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:33030 name: tetracarbonylchromium synonym: "Cr(CO)4" RELATED [IUPAC:] synonym: "[Cr(CO)4]" RELATED [IUPAC:] synonym: "tetracarbonylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4CrO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Cr](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CO.Cr/c4*1-2;" RELATED InChI [ChEBI:] xref: Gmelin:3160 "Gmelin Registry Number" xref: NIST Chemistry WebBook:56110-59-9 "CAS Registry Number" is_a: CHEBI:35409 is_a: CHEBI:36604 [Term] id: CHEBI:33243 name: natural product classes is_a: CHEBI:25700 [Term] id: CHEBI:23008 name: carbohydrates def: "The generic term 'carbohydrate' includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more terminal groups to carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom, an amino group, a thiol group or similar heteroatomic groups. It also includes derivatives of these compounds. The term 'sugar' is frequently applied to monosaccharides and lower oligosaccharides. Cyclitols are generally not regarded as carbohydrates." [] synonym: "Kohlenhydrat" RELATED [ChEBI:] synonym: "Kohlenhydrate" RELATED [ChEBI:] synonym: "carbohidrato" RELATED [IUPAC:] synonym: "carbohidratos" RELATED [IUPAC:] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC:] synonym: "glucido" RELATED [ChEBI:] synonym: "glucidos" RELATED [ChEBI:] synonym: "glucide" RELATED [ChEBI:] synonym: "glucides" RELATED [ChEBI:] synonym: "hydrates de carbone" RELATED [ChEBI:] synonym: "saccharides" RELATED [IUPAC:] synonym: "saccharidum" RELATED [ChEBI:] is_a: CHEBI:33243 [Term] id: CHEBI:24400 name: glycosides def: "Originally mixed acetals resulting from the attachment of a glycosyl group to a non-acyl group RO-, which itself may be derived from a saccharide and chalcogen replacements thereof (RS-, RSe-). The bond between the glycosyl group and the OR group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] synonym: "glycoside" RELATED [ChEBI:] synonym: "glycosides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23008 [Term] id: CHEBI:22479 name: amino cyclitol glycosides synonym: "amino cyclitol glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 is_a: CHEBI:23451 [Term] id: CHEBI:17833 name: gentamycins alt_id: CHEBI:5306 alt_id: CHEBI:24212 alt_id: CHEBI:14293 alt_id: CHEBI:24206 def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." [] synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentamicin" RELATED [KEGG COMPOUND:] synonym: "gentamycins" EXACT [ChEBI:] synonym: "gentamicin" RELATED [IntEnz:] xref: KEGG COMPOUND:1403-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00505 "KEGG COMPOUND" is_a: CHEBI:22479 is_a: CHEBI:22507 [Term] id: CHEBI:5312 name: gentamicin sulfates is_a: CHEBI:17833 is_a: CHEBI:38012 [Term] id: CHEBI:16528 name: 2''-nucleotidylgentamycins alt_id: CHEBI:11391 alt_id: CHEBI:19210 alt_id: CHEBI:819 synonym: "2''-nucleotidylgentamicin" RELATED [IntEnz:] synonym: "2''-Nucleotidylgentamicin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03565 "KEGG COMPOUND" is_a: CHEBI:36974 is_a: CHEBI:17833 [Term] id: CHEBI:22200 name: acetylgentamycins synonym: "acetylgentamicin" RELATED [ChEBI:] is_a: CHEBI:17833 [Term] id: CHEBI:21805 name: N(2')-acetylgentamycins is_a: CHEBI:22200 [Term] id: CHEBI:28147 name: N(2')-acetylgentamycin C1a alt_id: CHEBI:21804 alt_id: CHEBI:7360 alt_id: CHEBI:12627 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2')-acetylgentamicin C1a" RELATED [IntEnz:] synonym: "N(2')-acetylgentamycin C1a" EXACT [ChEBI:] synonym: "N2'-Acetylgentamicin C1a" RELATED [KEGG COMPOUND:] synonym: "C21H41N5O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1/f/h26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03524 "KEGG COMPOUND" is_a: CHEBI:21805 [Term] id: CHEBI:21826 name: N(3')-acetylgentamycins is_a: CHEBI:22200 [Term] id: CHEBI:32965 name: N(3')-acetylgentamycin C alt_id: CHEBI:12639 alt_id: CHEBI:7379 alt_id: CHEBI:21825 is_a: CHEBI:21826 [Term] id: CHEBI:28418 name: gentamycin A alt_id: CHEBI:24207 alt_id: CHEBI:5307 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentamycin A" EXACT [ChemIDplus:] synonym: "O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamicin A" RELATED [KEGG COMPOUND:] synonym: "C18H36N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13291-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01917 "KEGG COMPOUND" is_a: CHEBI:17833 [Term] id: CHEBI:28417 name: gentamycin C alt_id: CHEBI:24208 alt_id: CHEBI:5308 alt_id: CHEBI:14294 synonym: "gentamicin C" RELATED [IntEnz:] synonym: "Gentamicin C" RELATED [KEGG COMPOUND:] synonym: "C19H37N5O7R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:11097-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01918 "KEGG COMPOUND" is_a: CHEBI:17833 [Term] id: CHEBI:27412 name: gentamycin C1 alt_id: CHEBI:24209 alt_id: CHEBI:5309 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamicin C1" RELATED [KEGG COMPOUND:] synonym: "C21H43N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25876-10-2 "CAS Registry Number" xref: KEGG COMPOUND:25876-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C07656 "KEGG COMPOUND" is_a: CHEBI:28417 [Term] id: CHEBI:27784 name: gentamycin C1a alt_id: CHEBI:5310 alt_id: CHEBI:24210 alt_id: CHEBI:43706 alt_id: CHEBI:14295 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentamycin C12" RELATED [ChemIDplus:] synonym: "O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamicin C1a" RELATED [KEGG COMPOUND:] synonym: "gentamycin C1a" EXACT [IntEnz:] synonym: "C19H39N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26098-04-4 "CAS Registry Number" xref: KEGG COMPOUND:26098-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00908 "KEGG COMPOUND" is_a: CHEBI:28417 [Term] id: CHEBI:28292 name: gentamycin C2 alt_id: CHEBI:24211 alt_id: CHEBI:5311 synonym: "(1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentamycin C2" EXACT [ChemIDplus:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Gentamicin C2" RELATED [KEGG COMPOUND:] synonym: "C20H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25876-11-3 "CAS Registry Number" xref: KEGG COMPOUND:25876-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C02033 "KEGG COMPOUND" is_a: CHEBI:28417 [Term] id: CHEBI:24951 name: kanamycins is_a: CHEBI:22479 is_a: CHEBI:22507 [Term] id: CHEBI:27557 name: 2''-nucleotidylkanamycins alt_id: CHEBI:820 alt_id: CHEBI:19211 is_a: CHEBI:36974 is_a: CHEBI:24951 [Term] id: CHEBI:22201 name: acetylkanamycins synonym: "acetylkanamycin" RELATED [ChEBI:] is_a: CHEBI:24951 [Term] id: CHEBI:28500 name: N(3'')-acetylkanamycins alt_id: CHEBI:7380 alt_id: CHEBI:21827 synonym: "N3'-Acetylkanamycin" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02857 "KEGG COMPOUND" is_a: CHEBI:22201 [Term] id: CHEBI:38009 name: 3'',6'-di-N-acetylkanamycin A synonym: "(1S,2R,3R,4S,6R)-3-(6-acetamido-6-deoxy-alpha-D-glucopyranosyloxy)-4,6-diamino-2-hydroxycyclohexyl 3-acetamido-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H40N4O14" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1/f/h25-26H" RELATED InChI [ChEBI:] xref: Beilstein:4624473 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17630 is_a: CHEBI:28725 is_a: CHEBI:28500 [Term] id: CHEBI:28725 name: N(6')-acetylkanamycins alt_id: CHEBI:7400 alt_id: CHEBI:21850 alt_id: CHEBI:21852 synonym: "N(6')-acetylkanamycin" RELATED [ChEBI:] is_a: CHEBI:22201 [Term] id: CHEBI:18142 name: N(6')-acetylkanamycin B alt_id: CHEBI:21851 alt_id: CHEBI:12655 alt_id: CHEBI:7401 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6')-acetylkanamycin-B" RELATED [IntEnz:] synonym: "N6'-Acetylkanamycin-B" RELATED [KEGG COMPOUND:] synonym: "C20H39N5O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1/f/h25H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:28725 [Term] id: CHEBI:17630 name: kanamycin A alt_id: CHEBI:14487 alt_id: CHEBI:6106 alt_id: CHEBI:24945 alt_id: CHEBI:43482 alt_id: CHEBI:24947 synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus:] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "KANAMYCIN A" EXACT [MSDchem:] synonym: "kanamycin" RELATED [IntEnz:] synonym: "Kanamycin A" EXACT [KEGG COMPOUND:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:2044856 "Gmelin Registry Number" xref: Beilstein:61647 "Beilstein Registry Number" xref: KEGG COMPOUND:59-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C01822 "KEGG COMPOUND" xref: ChemIDplus:59-01-8 "CAS Registry Number" xref: MSDchem:KAN "MSDchem" relationship: is_part_of CHEBI:6104 relationship: is_part_of CHEBI:6109 is_a: CHEBI:24951 [Term] id: CHEBI:2637 name: amikacin synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A" RELATED [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine" RELATED [ChemIDplus:] synonym: "Amikacin" EXACT [KEGG COMPOUND:] synonym: "amikacine" RELATED [ChemIDplus:] synonym: "C22H43N5O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:37517-28-5 "CAS Registry Number" xref: KEGG COMPOUND:37517-28-5 "CAS Registry Number" xref: Beilstein:5915117 "Beilstein Registry Number" xref: KEGG COMPOUND:C06820 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17630 relationship: is_part_of CHEBI:2638 is_a: CHEBI:22390 [Term] id: CHEBI:16823 name: kanamycin A 3'-phosphate alt_id: CHEBI:14488 alt_id: CHEBI:6105 alt_id: CHEBI:24946 synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "kanamycin 3'-phosphate" RELATED [IntEnz:] synonym: "Kanamycin 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C18H37N4O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1/f/h29-30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17029-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C03281 "KEGG COMPOUND" xref: Beilstein:5197199 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17630 is_a: CHEBI:36974 [Term] id: CHEBI:28185 name: kanamycin C alt_id: CHEBI:6108 alt_id: CHEBI:24950 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Kanamycin C" EXACT [KEGG COMPOUND:] synonym: "C18H36N4O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:61645 "Beilstein Registry Number" xref: KEGG COMPOUND:2280-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C01823 "KEGG COMPOUND" xref: ChemIDplus:2280-32-2 "CAS Registry Number" relationship: is_part_of CHEBI:6104 is_a: CHEBI:24951 [Term] id: CHEBI:28098 name: kanamycin B alt_id: CHEBI:6107 alt_id: CHEBI:24949 alt_id: CHEBI:24948 alt_id: CHEBI:14489 synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Nebramycin V" RELATED [ChemIDplus:] synonym: "Bekanamycin" RELATED [KEGG COMPOUND:] synonym: "Kanamycin B" EXACT [KEGG COMPOUND:] synonym: "Nebramycin factor 5" RELATED [KEGG COMPOUND:] synonym: "kanamycin-B" RELATED [IntEnz:] synonym: "C18H37N5O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:61646 "Beilstein Registry Number" xref: KEGG COMPOUND:4696-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C00825 "KEGG COMPOUND" xref: ChemIDplus:4696-76-8 "CAS Registry Number" is_a: CHEBI:24951 relationship: is_part_of CHEBI:6104 [Term] id: CHEBI:31255 name: bekanamycin sulfate synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "AKM" RELATED [KEGG DRUG:] synonym: "Bekanamycin sulfate" EXACT [KEGG DRUG:] synonym: "Kanamycin B sulfate" RELATED [ChemIDplus:] synonym: "Kanendomycin" RELATED [KEGG DRUG:] synonym: "C18H37N5O10.H2O4S" RELATED FORMULA [ChemIDplus:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N5O10.H2O4S/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18;1-5(2,3)4/h4-18,24-29H,1-3,19-23H2;(H2,1,2,3,4)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+;/m0./s1/f/h;1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:29701-07-3 "CAS Registry Number" xref: Beilstein:5235274 "Beilstein Registry Number" xref: KEGG DRUG:D01868 "KEGG DRUG" relationship: has_functional_parent CHEBI:28098 is_a: CHEBI:38012 [Term] id: CHEBI:37922 name: arbekacin synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H44N6O10" RELATED FORMULA [ChEBI:] synonym: "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1/f/h28H" RELATED InChI [ChEBI:] xref: ChemIDplus:51025-85-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:28098 [Term] id: CHEBI:31233 name: arbekacin sulfate synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Arbekacin sulfate" EXACT [KEGG DRUG:] synonym: "D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)" RELATED [ChemIDplus:] synonym: "Habekacin" RELATED [KEGG DRUG:] synonym: "C22H44N6O10.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1/f/h28H;1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:104931-87-5 "CAS Registry Number" xref: KEGG DRUG:D01523 "KEGG DRUG" relationship: has_functional_parent CHEBI:37922 is_a: CHEBI:38012 [Term] id: CHEBI:37945 name: dibekacin synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4'-Dideoxykanamycin B" RELATED [ChemIDplus:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine" RELATED [ChemIDplus:] synonym: "Panamicin" RELATED [ChemIDplus:] synonym: "C18H37N5O8" RELATED FORMULA [ChemIDplus:] synonym: "NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1441606 "Beilstein Registry Number" xref: ChemIDplus:34493-98-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:28098 [Term] id: CHEBI:31475 name: dibekacin sulfate synonym: "Panimycin" RELATED [KEGG DRUG:] synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:] synonym: "OS(O)(=O)=O.NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N5O8.H2O4S/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18;1-5(2,3)4/h6-18,24-27H,1-5,19-23H2;(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1/f/h;1-2H" RELATED InChI [ChEBI:] xref: KEGG DRUG:58580-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:37945 is_a: CHEBI:38012 [Term] id: CHEBI:28864 name: tobramycin alt_id: CHEBI:19849 alt_id: CHEBI:45933 alt_id: CHEBI:9610 synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Nebramycin 6" RELATED [ChemIDplus:] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Tobracin (TN)" RELATED [KEGG DRUG:] synonym: "Tobrex (TN)" RELATED [KEGG DRUG:] synonym: "3'-Deoxykanamycin B" RELATED [KEGG COMPOUND:] synonym: "Nebramycin factir 6" RELATED [KEGG COMPOUND:] synonym: "Tobramycin" EXACT [KEGG COMPOUND:] synonym: "C18H37N5O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:32986-56-4 "CAS Registry Number" xref: KEGG DRUG:D00063 "KEGG DRUG" xref: KEGG COMPOUND:32986-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C00397 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28098 [Term] id: CHEBI:6104 name: kanamycin def: "Kanamycin is a naturally occurring antibiotic complex from Streptomyces kanamyceticus that consists of three components: kanamycin A, the major component (also usually designated as kanamycin), and kanamycins B and C, the minor components." [] synonym: "Kanamycin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:8063-07-8 "CAS Registry Number" xref: KEGG COMPOUND:8063-07-8 "CAS Registry Number" xref: Beilstein:8189165 "Beilstein Registry Number" xref: Beilstein:8399726 "Beilstein Registry Number" xref: KEGG COMPOUND:C00304 "KEGG COMPOUND" is_a: CHEBI:24951 [Term] id: CHEBI:26788 name: streptomycins is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:26787 name: streptomycin phosphates synonym: "streptomycin phosphate" RELATED [ChEBI:] is_a: CHEBI:26788 is_a: CHEBI:36974 [Term] id: CHEBI:27599 name: 3'-deoxydihydrostreptomycin 3''-phosphate alt_id: CHEBI:19844 alt_id: CHEBI:1339 synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04526 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27553 name: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:19845 alt_id: CHEBI:1340 synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,34-35,37-38H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04709 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27944 name: 3'-deoxydihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:1341 alt_id: CHEBI:19846 synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H43N7O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1/f/h22,24,27-28,34-35,37-38H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04660 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:28590 name: 3'-deoxydihydrostreptomycin 6-phosphate alt_id: CHEBI:19847 alt_id: CHEBI:1342 synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Deoxydihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01266 "KEGG COMPOUND" is_a: CHEBI:26787 is_a: CHEBI:19848 [Term] id: CHEBI:27918 name: dihydrostreptomycin 3''-phosphate alt_id: CHEBI:4586 alt_id: CHEBI:23768 synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04191 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:17751 name: dihydrostreptomycin 3'alpha,6-bisphosphate alt_id: CHEBI:14162 alt_id: CHEBI:23769 alt_id: CHEBI:4587 synonym: "(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [IntEnz:] synonym: "Dihydrostreptomycin 3'alpha,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)COP(O)(O)=O)O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,35-36,38-39H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01280 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:28703 name: dihydrostreptomycin 3'alpha-phosphate alt_id: CHEBI:4588 alt_id: CHEBI:23770 synonym: "(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 3'alpha-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]2[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1/f/h22,24,27-28,35-36H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04382 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:28333 name: dihydrostreptomycin 3'',6-bisphosphate alt_id: CHEBI:23771 alt_id: CHEBI:4589 synonym: "(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrostreptomycin 6,3''-bis-phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H43N7O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,35-36,38-39H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04458 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:16505 name: dihydrostreptomycin 6-phosphate alt_id: CHEBI:23772 alt_id: CHEBI:14163 alt_id: CHEBI:4590 synonym: "(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Dihydrostreptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H42N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:33014-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C01221 "KEGG COMPOUND" is_a: CHEBI:26787 relationship: has_functional_parent CHEBI:38291 [Term] id: CHEBI:15715 name: streptomycin 3''-phosphate alt_id: CHEBI:26785 alt_id: CHEBI:15120 alt_id: CHEBI:9285 synonym: "[2-deoxy-2-(dimethylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "streptomycin 3''-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "Streptomycin 3''-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]3NC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03731 "KEGG COMPOUND" is_a: CHEBI:26787 [Term] id: CHEBI:16479 name: streptomycin 6-phosphate alt_id: CHEBI:9286 alt_id: CHEBI:26786 alt_id: CHEBI:15121 synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptomycin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C21H40N7O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1/f/h22,24,27-28,36-37H,23,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01138 "KEGG COMPOUND" is_a: CHEBI:26787 [Term] id: CHEBI:29076 name: 3''-adenylylstreptomycin alt_id: CHEBI:11667 alt_id: CHEBI:1316 alt_id: CHEBI:19819 synonym: "[3-(5'-adenylyl)-2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" EXACT IUPAC_NAME [IUPAC:] synonym: "3''-Adenylylstreptomycin" EXACT [KEGG COMPOUND:] synonym: "C31H51N12O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)O[C@H]5[C@@H](O[C@@H](C)[C@]5(O)C=O)O[C@H]6[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]6NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1/f/h33,35,41-42,53H,32,34,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03462 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:26787 is_a: CHEBI:35244 is_a: CHEBI:37096 [Term] id: CHEBI:19848 name: 3'-deoxydihydrostreptomycins is_a: CHEBI:26788 [Term] id: CHEBI:38291 name: dihydrostreptomycin alt_id: CHEBI:4585 alt_id: CHEBI:23773 synonym: "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" RELATED [IUPAC:] synonym: "DHMS" RELATED [ChemIDplus:] synonym: "DST" RELATED [ChemIDplus:] synonym: "Dihydrostreptomycin" EXACT [KEGG COMPOUND:] synonym: "C21H41N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2" RELATED InChI [ChEBI:] xref: ChemIDplus:128-46-1 "CAS Registry Number" xref: KEGG COMPOUND:128-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C01023 "KEGG COMPOUND" xref: Beilstein:73785 "Beilstein Registry Number" is_a: CHEBI:26788 [Term] id: CHEBI:17076 name: streptomycin alt_id: CHEBI:45745 alt_id: CHEBI:15119 alt_id: CHEBI:26784 alt_id: CHEBI:9284 synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus:] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC:] synonym: "STREPTOMYCIN" EXACT [MSDchem:] synonym: "Streptomycin" EXACT [KEGG COMPOUND:] synonym: "C21H39N7O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2" RELATED InChI [ChEBI:] xref: ChemIDplus:57-92-1 "CAS Registry Number" xref: Beilstein:74498 "Beilstein Registry Number" xref: MSDchem:SRY "MSDchem" xref: KEGG COMPOUND:57-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C00413 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:26788 [Term] id: CHEBI:24750 name: hydroxystreptomycin relationship: has_functional_parent CHEBI:17076 [Term] id: CHEBI:32158 name: streptomycin sulfate relationship: has_functional_parent CHEBI:17076 is_a: CHEBI:38012 [Term] id: CHEBI:9169 name: sisomycin synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Antibiotic 6640" RELATED [KEGG COMPOUND:] synonym: "Dehydrogentamicin Cla" RELATED [KEGG COMPOUND:] synonym: "O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus:] synonym: "Rickamicin" RELATED [KEGG COMPOUND:] synonym: "Sisomicin" RELATED [KEGG COMPOUND:] synonym: "Sissomicin" RELATED [ChemIDplus:] synonym: "C19H37N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:32385-11-8 "CAS Registry Number" xref: KEGG COMPOUND:32385-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C00494 "KEGG COMPOUND" is_a: CHEBI:22479 is_a: CHEBI:22507 is_a: CHEBI:28079 [Term] id: CHEBI:7528 name: netilmycin synonym: "(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-N-Ethylsisomicin" RELATED [ChemIDplus:] synonym: "Netilmicin" RELATED [KEGG COMPOUND:] synonym: "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine" RELATED [ChemIDplus:] synonym: "C21H41N5O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3OC[C@H](O)[C@@H](NC)[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:56391-56-1 "CAS Registry Number" xref: KEGG COMPOUND:56391-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C07657 "KEGG COMPOUND" is_a: CHEBI:22507 relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:22479 is_a: CHEBI:28079 [Term] id: CHEBI:7529 name: netilmicin sulfate relationship: has_functional_parent CHEBI:7528 is_a: CHEBI:38012 [Term] id: CHEBI:24753 name: hygromycins is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:16861 name: 7''-O-phosphohygromycin B alt_id: CHEBI:12241 alt_id: CHEBI:20763 alt_id: CHEBI:2243 synonym: "(1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "7''-O-phosphohygromycin B" EXACT [ChEBI:] synonym: "7''-O-Phosphohygromycin" RELATED [KEGG COMPOUND:] synonym: "C20H38N3O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](OP(O)(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38N3O16P/c1-23-7-2-5(21)14(39-40(31,32)33)15(9(7)26)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6+,7+,8-,9-,10+,11-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03368 "KEGG COMPOUND" is_a: CHEBI:36974 is_a: CHEBI:24753 [Term] id: CHEBI:16976 name: hygromycin B alt_id: CHEBI:14426 alt_id: CHEBI:5821 alt_id: CHEBI:24752 synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI:] synonym: "Antibiotic A-396-II" RELATED [KEGG COMPOUND:] synonym: "Hygromycin B" EXACT [KEGG COMPOUND:] synonym: "C20H37N3O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:31282-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C01925 "KEGG COMPOUND" is_a: CHEBI:24753 [Term] id: CHEBI:37923 name: astromycin is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:31242 name: astromycin sulfate relationship: has_functional_parent CHEBI:37923 is_a: CHEBI:38012 [Term] id: CHEBI:7507 name: neomycins is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:31635 name: fradiomycin sulfate is_a: CHEBI:7507 is_a: CHEBI:38012 [Term] id: CHEBI:44577 name: neomycin is_a: CHEBI:7507 [Term] id: CHEBI:37951 name: isepamicin is_a: CHEBI:22507 is_a: CHEBI:22479 relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:31722 name: isepamicin sulfate relationship: has_functional_parent CHEBI:37951 is_a: CHEBI:38012 [Term] id: CHEBI:37988 name: micronomicin is_a: CHEBI:22479 is_a: CHEBI:22507 relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:31844 name: micronomicin sulfate relationship: has_functional_parent CHEBI:37988 is_a: CHEBI:38012 [Term] id: CHEBI:7934 name: paromomycin relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:22507 is_a: CHEBI:22479 [Term] id: CHEBI:7935 name: paromomycin sulfate relationship: has_functional_parent CHEBI:7934 is_a: CHEBI:38012 [Term] id: CHEBI:44703 name: paramomycin is_a: CHEBI:22479 is_a: CHEBI:22507 [Term] id: CHEBI:10003 name: vistamycin synonym: "(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribostamycin" RELATED [KEGG COMPOUND:] synonym: "Vistamycin" EXACT [KEGG COMPOUND:] synonym: "C17H34N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:25546-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01759 "KEGG COMPOUND" is_a: CHEBI:22479 [Term] id: CHEBI:24215 name: gentiobiosides synonym: "gentiobioside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:27613 name: amygdalin alt_id: CHEBI:2690 alt_id: CHEBI:22537 synonym: "[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "amygdaloside" RELATED [ChemIDplus:] synonym: "mandelonitrile-beta-gentiobioside" RELATED [ChemIDplus:] synonym: "Amygdalin" EXACT [KEGG COMPOUND:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:29883-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C08325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25150 is_a: CHEBI:24215 [Term] id: CHEBI:17019 name: (R)-amygdalin alt_id: CHEBI:18681 alt_id: CHEBI:336 alt_id: CHEBI:10997 synonym: "(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "D(-)-mandelonitrile-beta-D-gentiobioside" RELATED [ChemIDplus:] synonym: "D-amygdalin" RELATED [ChemIDplus:] synonym: "D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "(-)-D-mandelonitrile beta-D-gentiobioside" RELATED [ChEBI:] synonym: "(R)-Amygdalin" EXACT [KEGG COMPOUND:] synonym: "(R)-Amygdaloside" RELATED [KEGG COMPOUND:] synonym: "(R)-Laenitrile" RELATED [KEGG COMPOUND:] synonym: "(R)-amygdalin" EXACT [IntEnz:] synonym: "C20H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:29883-15-6 "CAS Registry Number" xref: Beilstein:66856 "Beilstein Registry Number" xref: KEGG COMPOUND:C01982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18450 is_a: CHEBI:27613 is_a: CHEBI:23436 [Term] id: CHEBI:27598 name: physcion 8-gentiobioside alt_id: CHEBI:26107 alt_id: CHEBI:8184 synonym: "8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Physcion 8-O-beta-D-gentiobioside" RELATED [KEGG COMPOUND:] synonym: "Physcion 8-gentiobioside" EXACT [KEGG COMPOUND:] synonym: "Physcion diglucoside" RELATED [KEGG COMPOUND:] synonym: "C28H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c4C(=O)c5c(O)cc(C)cc5C(=O)c4c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5692919 "Beilstein Registry Number" xref: ChemIDplus:84268-38-2 "CAS Registry Number" xref: KEGG COMPOUND:84268-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C10382 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38167 is_a: CHEBI:24215 [Term] id: CHEBI:24216 name: gentiobiosylthevetosides synonym: "gentiobiosylthevetoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:28841 name: thevetin A alt_id: CHEBI:9525 alt_id: CHEBI:22999 synonym: "3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cannogenin 3-O-gentiobiosylthevetoside" RELATED [KEGG COMPOUND:] synonym: "Thevetin A" EXACT [KEGG COMPOUND:] synonym: "C42H64O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@]1(CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@@H]6O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:37933-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C08882 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38148 is_a: CHEBI:24216 [Term] id: CHEBI:27511 name: thevetin B alt_id: CHEBI:23076 alt_id: CHEBI:3554 synonym: "3beta-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Thevetin B" EXACT [KEGG COMPOUND:] synonym: "C42H66O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:27127-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C08856 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42219 is_a: CHEBI:24216 [Term] id: CHEBI:25302 name: methyl glycosides synonym: "methyl glycoside" RELATED [ChEBI:] synonym: "methylglycosides" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:25299 name: methyl glucoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:25302 is_a: CHEBI:24278 [Term] id: CHEBI:37657 name: methyl D-glucoside synonym: "1-O-Methyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "methyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3149-68-6 "CAS Registry Number" is_a: CHEBI:25299 [Term] id: CHEBI:25254 name: methyl mannoside synonym: "C7H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:25169 is_a: CHEBI:25302 [Term] id: CHEBI:43943 name: methyl alpha-D-mannoside alt_id: CHEBI:44005 alt_id: CHEBI:43940 alt_id: CHEBI:37652 synonym: "Methyl-alpha-D-mannoside" RELATED [ChemIDplus:] synonym: "methyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25281-48-5 "CAS Registry Number" xref: Beilstein:81566 "Beilstein Registry Number" is_a: CHEBI:25254 is_a: CHEBI:27535 [Term] id: CHEBI:37656 name: methyl beta-D-mannoside synonym: "methyl beta-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:81565 "Beilstein Registry Number" is_a: CHEBI:25254 is_a: CHEBI:27507 [Term] id: CHEBI:25263 name: methyl D-galactosides synonym: "methyl D-galactoside" RELATED [ChEBI:] is_a: CHEBI:20961 is_a: CHEBI:25302 [Term] id: CHEBI:17540 name: methyl beta-D-galactoside alt_id: CHEBI:14593 alt_id: CHEBI:43859 alt_id: CHEBI:6855 alt_id: CHEBI:25246 synonym: "methyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl beta-D-galactoside" EXACT [IntEnz:] synonym: "Methyl beta-D-galactopyranoside" RELATED [KEGG COMPOUND:] synonym: "Methyl beta-D-galactoside" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1824-94-8 "CAS Registry Number" xref: KEGG COMPOUND:C03619 "KEGG COMPOUND" is_a: CHEBI:25263 [Term] id: CHEBI:25495 name: neohesperidosides synonym: "neohesperidoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:28819 name: naringin alt_id: CHEBI:25486 alt_id: CHEBI:7485 synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Naringenin 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]" RELATED [KEGG COMPOUND:] synonym: "Naringoside" RELATED [ChemIDplus:] synonym: "Naringenin 7-O-neohesperidoside" RELATED [KEGG COMPOUND:] synonym: "Naringin" EXACT [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:102012 "Beilstein Registry Number" xref: ChemIDplus:10236-47-2 "CAS Registry Number" xref: KEGG COMPOUND:10236-47-2 "CAS Registry Number" xref: KEGG COMPOUND:C09789 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:25495 [Term] id: CHEBI:31788 name: luteolin 7-O-neohesperidoside synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Lonicerin" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-neohesperidoside" EXACT [KEGG COMPOUND:] synonym: "Luteolin-7-O-rhamnoside" RELATED [ChemIDplus:] synonym: "Luteolin-7-rutinoside" RELATED [ChemIDplus:] synonym: "Luteoline-7-rhamnoglucoside" RELATED [ChemIDplus:] synonym: "Scolymoside" RELATED [KEGG COMPOUND:] synonym: "Veronicastroside" RELATED [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25694-72-8 "CAS Registry Number" xref: KEGG COMPOUND:25694-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C12630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:25495 [Term] id: CHEBI:26605 name: sapogenin glycosides synonym: "sapogenin glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 relationship: has_functional_parent CHEBI:26606 [Term] id: CHEBI:15575 name: nuatigenin 3-beta-D-glucopyranoside alt_id: CHEBI:175 alt_id: CHEBI:18530 alt_id: CHEBI:10851 synonym: "(20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" RELATED [IntEnz:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]6(CC[C@@](C)(CO)O6)O2)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04859 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:15574 is_a: CHEBI:26605 [Term] id: CHEBI:27408 name: avenacin A-1 alt_id: CHEBI:22677 alt_id: CHEBI:2935 synonym: "3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Avenacin A-1" EXACT [KEGG COMPOUND:] synonym: "C55H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]45[C@]6([H])C[C@@](C)(C=O)[C@H](C[C@]6(C)[C@@H](O)C[C@@]35C)OC(=O)c7ccccc7NC)[C@@]1(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@]2(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:90547-90-3 "CAS Registry Number" xref: KEGG COMPOUND:C08926 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:26605 [Term] id: CHEBI:2513 name: agavoside A synonym: "(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Agavosid A" RELATED [ChemIDplus:] synonym: "Agavoside A" EXACT [KEGG COMPOUND:] synonym: "C33H52O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]6(CC[C@@H](C)CO6)O2)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:56857-65-9 "CAS Registry Number" xref: KEGG COMPOUND:56857-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C08885 "KEGG COMPOUND" is_a: CHEBI:26605 relationship: has_functional_parent CHEBI:28933 [Term] id: CHEBI:24587 name: hexosaminides synonym: "hexosaminide" RELATED [ChEBI:] is_a: CHEBI:24586 is_a: CHEBI:24400 [Term] id: CHEBI:20954 name: D-galactosaminides synonym: "D-galactosaminide" RELATED [ChEBI:] is_a: CHEBI:24587 [Term] id: CHEBI:28761 name: N-acetyl-D-galactosaminides alt_id: CHEBI:21505 alt_id: CHEBI:7113 synonym: "N-Acetyl-D-galactosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02848 "KEGG COMPOUND" is_a: CHEBI:20954 is_a: CHEBI:28000 [Term] id: CHEBI:28257 name: N-acetyl-alpha-D-galactosaminides alt_id: CHEBI:21572 alt_id: CHEBI:7162 synonym: "N-Acetyl-alpha-D-galactosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04134 "KEGG COMPOUND" is_a: CHEBI:28761 [Term] id: CHEBI:28495 name: D-galactosyl-N-acetyl-alpha-D-galactosaminides alt_id: CHEBI:4150 alt_id: CHEBI:20972 is_a: CHEBI:28257 is_a: CHEBI:35319 [Term] id: CHEBI:28451 name: N-acetyl-beta-D-galactosaminides alt_id: CHEBI:21577 alt_id: CHEBI:7167 synonym: "N-Acetyl-beta-D-galactosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01224 "KEGG COMPOUND" is_a: CHEBI:28761 [Term] id: CHEBI:38406 name: 4-nitrophenyl N-acetyl-beta-D-galactosaminide synonym: "4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+](O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H-,15,18,21,22)/p+1/t10-,11-,12+,13-,14-/m1/s1/fC14H19N2O8/h15,21H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14948-96-0 "CAS Registry Number" xref: Beilstein:96194 "Beilstein Registry Number" is_a: CHEBI:28451 [Term] id: CHEBI:41563 name: (1aS,5R,6R,9aR)-6-\{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy\}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate is_a: CHEBI:46830 is_a: CHEBI:20954 is_a: CHEBI:39430 is_a: CHEBI:46831 [Term] id: CHEBI:44326 name: spiro[[7-methoxy-5-methyl-1,2-dihydronaphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyloxy]-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3H-1-oxacyclopenta[a]-s-indacen-2-one]] is_a: CHEBI:46836 is_a: CHEBI:25477 is_a: CHEBI:20954 is_a: CHEBI:39430 is_a: CHEBI:46838 is_a: CHEBI:37948 [Term] id: CHEBI:44329 name: (1R,2R,3R,4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-4-hydroxy-1-(2-methylamino-5-methyl-2,6-dideoxygalactopyranosyloxy)-2-(2-hydroxy-5-methyl-7-methoxy-1-naphthoyloxy)-3-(S-glutathionyl)-1,2,3,4-tetrahydro-s-indacene is_a: CHEBI:24335 is_a: CHEBI:39430 is_a: CHEBI:20954 is_a: CHEBI:46838 is_a: CHEBI:46831 is_a: CHEBI:46834 [Term] id: CHEBI:35373 name: D-glucosaminides alt_id: CHEBI:4165 alt_id: CHEBI:20997 synonym: "D-Glucosaminide" RELATED [KEGG COMPOUND:] synonym: "C12H24N2O10(C6H11NO3)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06023 "KEGG COMPOUND" is_a: CHEBI:24587 [Term] id: CHEBI:12192 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate synonym: "(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [IntEnz:] synonym: "C12H22NO12P" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(O)(=O)O[C@@H]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:25444 is_a: CHEBI:35373 [Term] id: CHEBI:44230 name: 6-(alpha-D-glucosaminyl)-1D-myo-inositol alt_id: CHEBI:12191 alt_id: CHEBI:44226 synonym: "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL" RELATED [MSDchem:] synonym: "C12H23NO10" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5443429 "Beilstein Registry Number" xref: MSDchem:MYG "MSDchem" is_a: CHEBI:35373 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:24495 name: heparan alpha-D-glucosaminides synonym: "heparan alpha-D-glucosaminide" RELATED [ChEBI:] is_a: CHEBI:35373 is_a: CHEBI:24500 [Term] id: CHEBI:18137 name: heparan sulfate alpha-D-glucosaminide alt_id: CHEBI:5663 alt_id: CHEBI:24498 alt_id: CHEBI:13556 alt_id: CHEBI:14389 is_a: CHEBI:35721 is_a: CHEBI:24495 [Term] id: CHEBI:17421 name: heparan sulfate N-acetyl-alpha-D-glucosaminide alt_id: CHEBI:5662 alt_id: CHEBI:14390 alt_id: CHEBI:24497 is_a: CHEBI:35721 is_a: CHEBI:24495 is_a: CHEBI:27425 [Term] id: CHEBI:13555 name: [heparan sulfate]-N-sulfoglucosamine is_a: CHEBI:35721 is_a: CHEBI:24495 [Term] id: CHEBI:15981 name: [heparan sulfate]-glucosamine 3-sulfate alt_id: CHEBI:13557 alt_id: CHEBI:10157 is_a: CHEBI:24495 is_a: CHEBI:35721 [Term] id: CHEBI:28401 name: N-acetyl-D-glucosaminides alt_id: CHEBI:7129 alt_id: CHEBI:21523 synonym: "N-Acetyl-D-glucosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1OC(O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03518 "KEGG COMPOUND" is_a: CHEBI:35373 is_a: CHEBI:28000 [Term] id: CHEBI:27425 name: N-acetyl-alpha-D-glucosaminides alt_id: CHEBI:21574 alt_id: CHEBI:7164 synonym: "N-Acetyl-alpha-D-glucosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04019 "KEGG COMPOUND" is_a: CHEBI:28401 [Term] id: CHEBI:28000 name: N-acetyl-D-hexosaminides alt_id: CHEBI:21596 alt_id: CHEBI:7183 synonym: "N-Acetyl-beta-D-hexosaminide" RELATED [KEGG COMPOUND:] synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03879 "KEGG COMPOUND" is_a: CHEBI:24587 [Term] id: CHEBI:35312 name: pentosides synonym: "pentoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:22601 name: arabinosides synonym: "arabinoside" RELATED [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:28071 name: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside alt_id: CHEBI:14441 alt_id: CHEBI:5911 alt_id: CHEBI:19426 alt_id: CHEBI:14442 alt_id: CHEBI:24818 synonym: "(1S,2S,3R,4S,5S,6S)-4-(beta-L-arabinopyranosyloxy)-2,3,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(indol-3-yl)acetyl-myo-inositol 3-L-arabinoside" RELATED [IntEnz:] synonym: "Indole-3-ylacetyl-myo-inositol L-arabinoside" RELATED [KEGG COMPOUND:] synonym: "C21H27NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04611 "KEGG COMPOUND" is_a: CHEBI:22601 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:46688 name: alpha-D-arabinosides alt_id: CHEBI:22371 alt_id: CHEBI:10229 synonym: "alpha-D-arabinoside" RELATED [ChEBI:] synonym: "alpha-D-Arabinoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02897 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:46689 name: methyl alpha-D-arabinoside synonym: "methyl alpha-D-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:80724 "Beilstein Registry Number" is_a: CHEBI:46688 [Term] id: CHEBI:35376 name: alpha-L-arabinosides alt_id: CHEBI:10290 alt_id: CHEBI:22421 synonym: "alpha-L-Arabinoside" RELATED [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01032 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:37782 name: alpha-L-arabinopyranosides synonym: "alpha-L-arabinopyranoside" RELATED [ChEBI:] is_a: CHEBI:35376 [Term] id: CHEBI:37781 name: cimicifoetisides synonym: "cimicifoetiside" RELATED [ChEBI:] is_a: CHEBI:37782 relationship: has_functional_parent CHEBI:37777 [Term] id: CHEBI:37779 name: cimicifoetiside A synonym: "(23R,24S)-15alpha,25-dihydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "C37H58O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]57CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8OC(C)=O)C(C)(C)[C@]7([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37781 [Term] id: CHEBI:37780 name: cimicifoetiside B synonym: "(23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside" RELATED [ChEBI:] synonym: "(23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" RELATED [ChEBI:] synonym: "C39H60O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]57CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8OC(C)=O)C(C)(C)[C@]7([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37781 [Term] id: CHEBI:37572 name: alpha-L-arabinofuranosides alt_id: CHEBI:22418 alt_id: CHEBI:10287 synonym: "alpha-L-Arabinofuranoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03645 "KEGG COMPOUND" is_a: CHEBI:35376 [Term] id: CHEBI:43710 name: 4-nitrophenyl alpha-L-arabinofuranoside is_a: CHEBI:37572 is_a: CHEBI:35716 [Term] id: CHEBI:28079 name: beta-L-arabinosides alt_id: CHEBI:22818 alt_id: CHEBI:10422 synonym: "beta-L-Arabinoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02761 "KEGG COMPOUND" is_a: CHEBI:22601 [Term] id: CHEBI:38315 name: beta-D-arabinosides is_a: CHEBI:22601 [Term] id: CHEBI:28680 name: cytarabine alt_id: CHEBI:23532 alt_id: CHEBI:4074 alt_id: CHEBI:40824 synonym: "1-beta-D-Arabinofuranosylcytosine" RELATED [ChemIDplus:] synonym: "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cytarabine" EXACT [KEGG COMPOUND:] synonym: "Cytosine arabinoside" RELATED [KEGG COMPOUND:] synonym: "Cytosine-1-beta-D-arabinofuranoside" RELATED [KEGG COMPOUND:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:147-94-4 "CAS Registry Number" xref: Beilstein:89175 "Beilstein Registry Number" xref: KEGG COMPOUND:147-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C02961 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:35221 is_a: CHEBI:22587 is_a: CHEBI:35705 is_a: CHEBI:38315 is_a: CHEBI:26440 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:45327 name: adenine arabinoside alt_id: CHEBI:45323 alt_id: CHEBI:22250 synonym: "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [MSDchem:] synonym: "9-(beta-D-arabinofuranosyl)-9H-adenine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-arabinofuranosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "9-beta-D-Arabinofuranosyladenine" RELATED [ChemIDplus:] synonym: "9H-adenin-9-yl beta-D-arabinofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Spongoadenosine" RELATED [ChemIDplus:] synonym: "Vidarabine" RELATED [ChemIDplus:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: MSDchem:RAB "MSDchem" xref: ChemIDplus:5536-17-4 "CAS Registry Number" xref: Beilstein:624881 "Beilstein Registry Number" is_a: CHEBI:25605 is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:38315 [Term] id: CHEBI:9978 name: vidarabine monohydrate is_a: CHEBI:45327 [Term] id: CHEBI:44260 name: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:26148 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26440 [Term] id: CHEBI:45806 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:37143 is_a: CHEBI:26441 [Term] id: CHEBI:45953 name: 1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:22600 is_a: CHEBI:26441 is_a: CHEBI:38315 [Term] id: CHEBI:47311 name: 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:26394 [Term] id: CHEBI:42701 name: 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine is_a: CHEBI:26395 relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:37143 is_a: CHEBI:38315 [Term] id: CHEBI:41429 name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38315 is_a: CHEBI:26441 [Term] id: CHEBI:47299 name: 4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:22600 is_a: CHEBI:26441 is_a: CHEBI:38315 [Term] id: CHEBI:46271 name: 1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil is_a: CHEBI:22600 is_a: CHEBI:38315 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26441 [Term] id: CHEBI:46007 name: (2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:46733 is_a: CHEBI:22601 relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:26441 is_a: CHEBI:22600 [Term] id: CHEBI:45967 name: (2-O,3-ethane-1,2-diyl-5-O-phosphonoarabinofuranosyl)thymine is_a: CHEBI:22601 is_a: CHEBI:46733 is_a: CHEBI:22600 is_a: CHEBI:26441 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:25098 name: lyxosides synonym: "lyxoside" RELATED [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:28539 name: alpha-D-lyxosides alt_id: CHEBI:22401 alt_id: CHEBI:10258 synonym: "alpha-D-Lyxoside" RELATED [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02473 "KEGG COMPOUND" is_a: CHEBI:25098 [Term] id: CHEBI:44465 name: 1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino\}-5-deoxy-alpha-L-lyxofuranosyl)cytosine relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:26440 is_a: CHEBI:25098 is_a: CHEBI:22715 [Term] id: CHEBI:27350 name: xylosides synonym: "xyloside" RELATED [ChEBI:] is_a: CHEBI:35312 [Term] id: CHEBI:27926 name: beta-D-xylosides alt_id: CHEBI:22815 alt_id: CHEBI:10413 synonym: "beta-D-xyloside" RELATED [ChEBI:] synonym: "beta-D-Xyloside" RELATED [KEGG COMPOUND:] synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02337 "KEGG COMPOUND" is_a: CHEBI:27350 [Term] id: CHEBI:28117 name: (+)-catechin 7-O-beta-D-xyloside alt_id: CHEBI:3466 alt_id: CHEBI:23052 synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Catechin 7-O-beta-D-xyloside" RELATED [KEGG COMPOUND:] synonym: "C20H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:65597-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C09617 "KEGG COMPOUND" is_a: CHEBI:27926 relationship: has_functional_parent CHEBI:15600 [Term] id: CHEBI:17438 name: O-beta-D-xylosylzeatin alt_id: CHEBI:7709 alt_id: CHEBI:12706 alt_id: CHEBI:21947 synonym: "2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-xylopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-beta-D-Xylosylzeatin" EXACT [KEGG COMPOUND:] synonym: "O-beta-D-Xyloxylzeatin" RELATED [KEGG COMPOUND:] synonym: "O-beta-D-xylosylzeatin" EXACT [ChEBI:] synonym: "C15H21N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\\CNC2=NC=NC3=C2N=CN3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03300 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:27926 [Term] id: CHEBI:46400 name: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside is_a: CHEBI:27926 is_a: CHEBI:48589 is_a: CHEBI:48590 [Term] id: CHEBI:35313 name: hexosides synonym: "hexoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24111 name: fructosides synonym: "fructoside" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:18260 name: alpha-D-aldosyl beta-D-fructosides alt_id: CHEBI:12304 alt_id: CHEBI:22370 alt_id: CHEBI:12303 alt_id: CHEBI:10228 synonym: "alpha-D-aldosyl(2) beta-D-fructoside" RELATED [IntEnz:] synonym: "alpha-D-aldosyl(1) beta-D-fructoside" RELATED [IntEnz:] synonym: "alpha-D-Aldosyl beta-D-fructoside" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04219 "KEGG COMPOUND" is_a: CHEBI:24111 is_a: CHEBI:24407 [Term] id: CHEBI:10370 name: beta-D-fructofuranosides is_a: CHEBI:24111 [Term] id: CHEBI:24163 name: galactosides synonym: "galactoside" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:19427 name: 2-O-(indol-3-ylacetyl)-myo-inositol galactoside is_a: CHEBI:24163 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:20961 name: D-galactosides synonym: "D-galactoside" RELATED [ChEBI:] is_a: CHEBI:24163 [Term] id: CHEBI:17391 name: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside alt_id: CHEBI:12095 alt_id: CHEBI:20534 alt_id: CHEBI:2105 synonym: "(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-(indol-3-ylacetyl-myo-inositol) D-galactoside" RELATED [IntEnz:] synonym: "5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C22H29NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04695 "KEGG COMPOUND" is_a: CHEBI:20961 [Term] id: CHEBI:28034 name: beta-D-galactosides alt_id: CHEBI:22775 alt_id: CHEBI:22776 alt_id: CHEBI:10384 synonym: "beta-D-Galactoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00602 "KEGG COMPOUND" is_a: CHEBI:20961 [Term] id: CHEBI:27887 name: 6-phospho-beta-D-galactosides alt_id: CHEBI:13617 alt_id: CHEBI:20754 alt_id: CHEBI:2232 synonym: "a 6-phospho-beta-D-galactoside" RELATED [IntEnz:] synonym: "6-Phospho-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C6H12O9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03847 "KEGG COMPOUND" is_a: CHEBI:28034 is_a: CHEBI:37549 [Term] id: CHEBI:17512 name: methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside alt_id: CHEBI:25262 alt_id: CHEBI:14594 alt_id: CHEBI:6862 synonym: "methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" RELATED [IntEnz:] synonym: "Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "C13H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04698 "KEGG COMPOUND" is_a: CHEBI:28034 is_a: CHEBI:35319 [Term] id: CHEBI:28183 name: fustin 3-O-beta-D-galactoside alt_id: CHEBI:5079 alt_id: CHEBI:24045 synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]2(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)c3ccc(O)cc3O[C@]2([H])c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-25,27-29H,7H2/t14-,16+,17+,18-,19-,20-,21+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5202 is_a: CHEBI:28034 [Term] id: CHEBI:28250 name: 6-O-acetyl-beta-D-galactosides alt_id: CHEBI:20694 alt_id: CHEBI:2167 alt_id: CHEBI:13616 synonym: "6-Acetyl-beta-D-galactoside" RELATED [KEGG COMPOUND:] synonym: "a 6-acetyl-beta-D-galactoside" RELATED [IntEnz:] synonym: "C8H13O7R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03773 "KEGG COMPOUND" is_a: CHEBI:28034 [Term] id: CHEBI:46704 name: methyl 6-O-acetyl-beta-D-galactoside synonym: "methyl 6-O-acetyl-beta-D-galactoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O7" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1428578 "Beilstein Registry Number" is_a: CHEBI:28250 [Term] id: CHEBI:38404 name: flavonol 3-O-D-galactoside synonym: "4-oxo-2-phenyl-4H-chromen-3-yl D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:20961 [Term] id: CHEBI:46953 name: alpha-D-galactosides is_a: CHEBI:20961 [Term] id: CHEBI:40455 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is_a: CHEBI:46953 is_a: CHEBI:22702 is_a: CHEBI:38785 is_a: CHEBI:35716 [Term] id: CHEBI:40362 name: 3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylpropyl)-5-nitrobenzamide is_a: CHEBI:46953 is_a: CHEBI:38785 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:41279 name: 1,3-bis-([3-[3-[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:35716 is_a: CHEBI:46845 is_a: CHEBI:23003 is_a: CHEBI:24163 [Term] id: CHEBI:41342 name: 1,3-bis-([3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino]carbonyloxy)-2-aminopropane is_a: CHEBI:23003 is_a: CHEBI:35716 is_a: CHEBI:46845 is_a: CHEBI:24163 [Term] id: CHEBI:41202 name: 1,3-bis-([[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane is_a: CHEBI:23003 is_a: CHEBI:24163 is_a: CHEBI:46845 is_a: CHEBI:35716 [Term] id: CHEBI:41209 name: 3-(galactopyranosyloxy)-N-(3-\{4-[3-(\{2-[(3-\{4-[3-(\{[3-(galactopyranosyloxy)-5-nitrophenyl]carbonyl\}amino)propyl]piperazin-1-yl\}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl\}amino)propyl]piperazin-1-yl\}propyl)-5-nitrobenzamide is_a: CHEBI:24163 is_a: CHEBI:46845 is_a: CHEBI:46944 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:24278 name: glucosides is_a: CHEBI:35313 [Term] id: CHEBI:30632 name: loganic acid alt_id: CHEBI:6512 alt_id: CHEBI:25068 synonym: "(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Loganic acid" EXACT [KEGG COMPOUND:] synonym: "C16H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:22255-40-9 "CAS Registry Number" xref: Beilstein:4887090 "Beilstein Registry Number" xref: KEGG COMPOUND:22255-40-9 "CAS Registry Number" xref: KEGG COMPOUND:C01512 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:38606 is_a: CHEBI:24278 relationship: is_conjugate_acid_of CHEBI:18052 [Term] id: CHEBI:35436 name: D-glucosides alt_id: CHEBI:4173 alt_id: CHEBI:21009 synonym: "D-Glucoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01798 "KEGG COMPOUND" is_a: CHEBI:24278 [Term] id: CHEBI:18428 name: sinapoyl D-glucoside alt_id: CHEBI:688 alt_id: CHEBI:11298 synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranose" RELATED [IUPAC:] synonym: "1-Sinapoyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02919 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15714 is_a: CHEBI:35436 [Term] id: CHEBI:22390 name: alpha-D-glucosides synonym: "alpha-D-glucoside" RELATED [ChEBI:] is_a: CHEBI:35436 [Term] id: CHEBI:37449 name: 2-deoxy-alpha-D-glucosides alt_id: CHEBI:1085 alt_id: CHEBI:19562 synonym: "2-Deoxy-alpha-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "2-deoxy-alpha-D-arabino-hexosides" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03573 "KEGG COMPOUND" is_a: CHEBI:19555 is_a: CHEBI:22390 [Term] id: CHEBI:46706 name: methyl 2-deoxy-alpha-D-glucoside synonym: "methyl 2-deoxy-beta-D-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:80886 "Beilstein Registry Number" is_a: CHEBI:37449 [Term] id: CHEBI:15751 name: ADP alpha-D-glucoside alt_id: CHEBI:13230 alt_id: CHEBI:2349 alt_id: CHEBI:20846 alt_id: CHEBI:40615 synonym: "ADPG" RELATED [ChemIDplus:] synonym: "Adenosine diphosphate glucose" RELATED [ChemIDplus:] synonym: "Adenosine pyrophosphateglucose" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-glucose" RELATED [IntEnz:] synonym: "ADPglucose" RELATED [KEGG COMPOUND:] synonym: "Adenosine diphosphoglucose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C00498 "KEGG COMPOUND" is_a: CHEBI:17193 is_a: CHEBI:22390 [Term] id: CHEBI:22798 name: beta-D-glucosides synonym: "beta-D-glucoside" RELATED [ChEBI:] is_a: CHEBI:35436 [Term] id: CHEBI:27934 name: (+)-neomenthyl beta-D-glucoside alt_id: CHEBI:35 alt_id: CHEBI:18453 synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Neomenthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:85787 "Beilstein Registry Number" xref: KEGG COMPOUND:C04165 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15402 is_a: CHEBI:22798 [Term] id: CHEBI:28603 name: (+)-syringaresinol beta-D-glucoside alt_id: CHEBI:18456 alt_id: CHEBI:48 synonym: "(+)-Syringaresinol O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Acanthoside B" RELATED [KEGG COMPOUND:] synonym: "C28H36O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CO[C@H](C3=CC(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C5=CC(OC)=C(O)C(OC)=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7374-79-0 "CAS Registry Number" xref: KEGG COMPOUND:C10890 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:47 is_a: CHEBI:22798 [Term] id: CHEBI:18471 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside synonym: "{(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O9" RELATED FORMULA [ChEBI:] synonym: "CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:6985377 "Beilstein Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:38152 [Term] id: CHEBI:15411 name: (-)-menthyl beta-D-glucoside alt_id: CHEBI:18495 alt_id: CHEBI:10781 alt_id: CHEBI:103 synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-menthyl O-beta-glucopyranoside" RELATED [JCBN:] synonym: "(-)-menthyl O-beta-D-glucoside" RELATED [ChEBI:] synonym: "(-)-Menthyl O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C16H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15409 is_a: CHEBI:22798 [Term] id: CHEBI:16603 name: DIMBOA glucoside alt_id: CHEBI:4287 alt_id: CHEBI:19355 alt_id: CHEBI:914 alt_id: CHEBI:11443 synonym: "4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "DIMBOA glucoside" EXACT [KEGG COMPOUND:] synonym: "C15H19NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18607-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C04831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18048 is_a: CHEBI:22798 [Term] id: CHEBI:37573 name: (2R)-DIMBOA glucoside synonym: "(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "DIMBOA glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H19NO10" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15768 "KEGG COMPOUND" is_a: CHEBI:16603 [Term] id: CHEBI:20346 name: cinnamyl alcohol beta-D-glucosides synonym: "cinnamyl alcohol beta-D-glucoside" RELATED [ChEBI:] is_a: CHEBI:22798 [Term] id: CHEBI:27588 name: 4-hydroxycinnamyl alcohol 4-beta-D-glucoside alt_id: CHEBI:1862 alt_id: CHEBI:20406 synonym: "4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxycinnamyl alcohol 4-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H20O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05855 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28386 is_a: CHEBI:20346 [Term] id: CHEBI:16220 name: coniferin alt_id: CHEBI:23370 alt_id: CHEBI:14015 alt_id: CHEBI:3857 synonym: "4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Coniferyl alcohol beta-D-glucoside" RELATED [ChemIDplus:] synonym: "Coniferin" EXACT [KEGG COMPOUND:] synonym: "C16H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:531-29-3 "CAS Registry Number" xref: KEGG COMPOUND:531-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00761 "KEGG COMPOUND" is_a: CHEBI:20346 relationship: has_functional_parent CHEBI:17745 [Term] id: CHEBI:28556 name: biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:2152 alt_id: CHEBI:20677 synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)" EXACT [IUBMB:] synonym: "6''-O-Malonyl-biochanin A-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "6''-O-malonyl-biochanin A-beta-D-glucoside" RELATED [ChEBI:] synonym: "C25H26O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C4=CC=CC=C4)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22O12/c25-14-6-12(7-15-19(14)20(29)13(9-33-15)11-4-2-1-3-5-11)35-24-23(32)22(31)21(30)16(36-24)10-34-18(28)8-17(26)27/h1-7,9,16,21-25,30-32H,8,10H2,(H,26,27)/t16-,21-,22+,23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03593 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17574 is_a: CHEBI:22798 [Term] id: CHEBI:28749 name: aryl beta-D-glucosides alt_id: CHEBI:2858 alt_id: CHEBI:22641 alt_id: CHEBI:13824 synonym: "aryl beta-D-glucoside" RELATED [ChEBI:] synonym: "Aryl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "an aryl beta-D-glucoside" RELATED [IntEnz:] xref: KEGG COMPOUND:C03097 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33658 is_a: CHEBI:22798 [Term] id: CHEBI:8113 name: phlorizin synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Floridzin" RELATED [ChemIDplus:] synonym: "Phloretin 2'-glucoside" RELATED [ChemIDplus:] synonym: "Phlorhizin" RELATED [KEGG COMPOUND:] synonym: "Phloridzin" RELATED [KEGG COMPOUND:] synonym: "Phlorizin" EXACT [KEGG COMPOUND:] synonym: "Phlorizoside" RELATED [ChemIDplus:] synonym: "C21H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:60-81-1 "CAS Registry Number" xref: Beilstein:66621 "Beilstein Registry Number" xref: KEGG COMPOUND:C01604 "KEGG COMPOUND" is_a: CHEBI:28749 relationship: has_functional_parent CHEBI:17276 [Term] id: CHEBI:9380 name: syringin synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Eleutheroside B" RELATED [ChemIDplus:] synonym: "Ligustrin" RELATED [ChemIDplus:] synonym: "Lilacin" RELATED [ChemIDplus:] synonym: "MAGNOLENIN A" RELATED [ChemIDplus:] synonym: "Methoxyconiferine" RELATED [ChemIDplus:] synonym: "Syrigin" RELATED [ChemIDplus:] synonym: "Syringenin" RELATED [ChemIDplus:] synonym: "Syringin" EXACT [KEGG COMPOUND:] synonym: "Syringoside" RELATED [ChemIDplus:] synonym: "beta-Terpineol" RELATED [ChemIDplus:] synonym: "C17H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:118-34-3 "CAS Registry Number" xref: KEGG COMPOUND:118-34-3 "CAS Registry Number" xref: Beilstein:97166 "Beilstein Registry Number" xref: KEGG COMPOUND:C01533 "KEGG COMPOUND" is_a: CHEBI:28749 relationship: has_functional_parent CHEBI:28813 [Term] id: CHEBI:17814 name: salicin alt_id: CHEBI:9002 alt_id: CHEBI:26591 alt_id: CHEBI:15058 synonym: "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Salicin" EXACT [KEGG COMPOUND:] synonym: "Salicoside" RELATED [KEGG COMPOUND:] synonym: "2(hydroxymethyl)phenyl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "C13H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:138-52-3 "CAS Registry Number" xref: KEGG COMPOUND:C01451 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16464 is_a: CHEBI:28749 [Term] id: CHEBI:9003 name: salicin 6-phosphate synonym: "2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Salicin 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "Salicin-6P" RELATED [KEGG COMPOUND:] synonym: "C13H19O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1/f/h18-19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06188 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17814 is_a: CHEBI:37549 [Term] id: CHEBI:28268 name: aurantio-obtusin beta-D-glucoside alt_id: CHEBI:2924 alt_id: CHEBI:22675 synonym: "4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Aurantio-obtusin beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C23H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O)c2C(=O)c3c(OC)c(O)c(C)cc3C(=O)c2cc1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:129025-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C10303 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37386 is_a: CHEBI:22798 [Term] id: CHEBI:28751 name: biochanin A 7-O-beta-D-glucoside alt_id: CHEBI:3106 alt_id: CHEBI:22877 synonym: "5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "biochanin A 7-O-beta-D-glucoside" EXACT [IUBMB:] synonym: "Biochanin A-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05376 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17574 is_a: CHEBI:22798 [Term] id: CHEBI:17074 name: cycasin alt_id: CHEBI:23441 alt_id: CHEBI:3986 alt_id: CHEBI:14043 synonym: "(methyl-ONN-azoxy)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylazoxymethanol glucoside" RELATED [ChemIDplus:] synonym: "Methylazoxymethyl-b-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "beta-D-Glucosyloxyazoxymethane" RELATED [ChemIDplus:] synonym: "Cycasin" EXACT [KEGG COMPOUND:] synonym: "C8H16N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14901-08-7 "CAS Registry Number" xref: KEGG COMPOUND:C01418 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29323 is_a: CHEBI:22798 [Term] id: CHEBI:17989 name: daphnin alt_id: CHEBI:23561 alt_id: CHEBI:4322 alt_id: CHEBI:14096 synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin" RELATED [IUPAC:] synonym: "8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "Daphnin" EXACT [KEGG COMPOUND:] synonym: "C15H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=CC(=O)O3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:486-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C01421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17313 is_a: CHEBI:22798 [Term] id: CHEBI:16441 name: linamarin alt_id: CHEBI:6470 alt_id: CHEBI:14512 alt_id: CHEBI:25043 synonym: "2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Linamarin" EXACT [KEGG COMPOUND:] synonym: "1-cyano-1-methylethyl beta-D-glucoside" RELATED [ChEBI:] synonym: "C10H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:554-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C01594 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15348 is_a: CHEBI:22798 [Term] id: CHEBI:25150 name: prunasin synonym: "(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "D,L-mandelonitrile-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "mandelonitrile glucoside" RELATED [ChemIDplus:] synonym: "prulaurasin" RELATED [ChemIDplus:] synonym: "prunasin" EXACT [ChemIDplus:] synonym: "C14H17NO6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:138-53-4 "CAS Registry Number" xref: Beilstein:9142960 "Beilstein Registry Number" is_a: CHEBI:22798 is_a: CHEBI:23436 is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:16910 [Term] id: CHEBI:27761 name: (S)-prunasin alt_id: CHEBI:18788 alt_id: CHEBI:426 synonym: "(2S)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "L-prunasin" RELATED [ChemIDplus:] synonym: "(S)-Mandelonitrile beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:91508 "Beilstein Registry Number" xref: ChemIDplus:99-19-4 "CAS Registry Number" xref: KEGG COMPOUND:C04273 "KEGG COMPOUND" is_a: CHEBI:25150 [Term] id: CHEBI:27826 name: (S)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:4475 alt_id: CHEBI:18760 alt_id: CHEBI:11051 alt_id: CHEBI:407 def: "A cyanogenic glucoside from the fruit of young Sorghum vulgare." [] synonym: "(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" RELATED [ChemIDplus:] synonym: "(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(S)-4-Hydroxymandelonitrile beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Dhurrin" RELATED [KEGG COMPOUND:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:92611 "Beilstein Registry Number" xref: KEGG COMPOUND:499-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C05143 "KEGG COMPOUND" xref: ChemIDplus:499-20-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:27761 [Term] id: CHEBI:17396 name: (R)-prunasin alt_id: CHEBI:11011 alt_id: CHEBI:36463 alt_id: CHEBI:18706 alt_id: CHEBI:353 synonym: "(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile" RELATED [ChemIDplus:] synonym: "D-prunasin" RELATED [ChemIDplus:] synonym: "prunasin" RELATED [ChemIDplus:] synonym: "(R)-prunasin" EXACT [IntEnz:] synonym: "(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-mandelonitrile beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "(R)-mandelonitrile beta-D-glucoside" RELATED [ChEBI:] synonym: "(R)-Prunasin" EXACT [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:91509 "Beilstein Registry Number" xref: ChemIDplus:99-18-3 "CAS Registry Number" xref: KEGG COMPOUND:99-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00844 "KEGG COMPOUND" is_a: CHEBI:25150 [Term] id: CHEBI:16267 name: (R)-4-hydroxymandelonitrile beta-D-glucoside alt_id: CHEBI:15207 alt_id: CHEBI:26862 alt_id: CHEBI:9418 synonym: "(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-p-hydroxymandelonitrile-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "taxiphyllin" RELATED [IntEnz:] synonym: "Taxiphyllin" RELATED [KEGG COMPOUND:] synonym: "C14H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:92612 "Beilstein Registry Number" xref: ChemIDplus:21401-21-8 "CAS Registry Number" xref: KEGG COMPOUND:21401-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01855 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17396 [Term] id: CHEBI:27901 name: podorhizol beta-D-glucoside alt_id: CHEBI:8282 alt_id: CHEBI:26166 synonym: "(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxotetrahydrofuran-3-yl](3,4,5-trimethoxyphenyl)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Podorhizol beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C28H34O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1([C@H](COC1=O)Cc2ccc3OCOc3c2)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5cc(OC)c(OC)c(OC)c5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17187-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C10876 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37394 is_a: CHEBI:22798 [Term] id: CHEBI:28332 name: scilliroside alt_id: CHEBI:9052 alt_id: CHEBI:26609 synonym: "6beta-acetoxy-3beta-(beta-D-glucopyranosyloxy)-8alpha,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Scilliroside" EXACT [KEGG COMPOUND:] synonym: "Scillirosidin 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C32H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4[C@@H](C[C@@]23C)OC(C)=O)C6=COC(=O)C=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:507-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C08880 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37417 is_a: CHEBI:33288 is_a: CHEBI:22798 [Term] id: CHEBI:16065 name: scopolin alt_id: CHEBI:26612 alt_id: CHEBI:9058 alt_id: CHEBI:15068 synonym: "6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one" RELATED [ChEBI:] synonym: "Scopolin" EXACT [KEGG COMPOUND:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2C=CC(=O)Oc2cc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:531-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C01527 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17488 is_a: CHEBI:22798 [Term] id: CHEBI:37424 name: sterol 3-beta-D-glucosides alt_id: CHEBI:9267 alt_id: CHEBI:26769 synonym: "Sterol 3-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "sterol 3-beta-D-glucoside" RELATED [ChEBI:] xref: KEGG COMPOUND:C03641 "KEGG COMPOUND" is_a: CHEBI:22798 [Term] id: CHEBI:17495 name: cholesteryl beta-D-glucoside alt_id: CHEBI:23209 alt_id: CHEBI:3664 alt_id: CHEBI:13984 synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Cholesterol glucoside" RELATED [ChemIDplus:] synonym: "Cholesteryl glucoside" RELATED [ChemIDplus:] synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesteryl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "cholesteryl-beta-D-glucoside" RELATED [IntEnz:] synonym: "C33H56O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26671-80-7 "CAS Registry Number" xref: KEGG COMPOUND:C03855 "KEGG COMPOUND" is_a: CHEBI:37424 relationship: has_functional_parent CHEBI:16113 [Term] id: CHEBI:15579 name: (25S)-5beta-spirostan-3beta-yl beta-D-glucoside alt_id: CHEBI:18538 alt_id: CHEBI:10855 alt_id: CHEBI:179 synonym: "(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C33H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@]45[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:99976 "Beilstein Registry Number" xref: KEGG COMPOUND:C04716 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15578 is_a: CHEBI:37424 [Term] id: CHEBI:28153 name: gibberellin A2 O-beta-D-glucoside alt_id: CHEBI:14306 alt_id: CHEBI:5344 alt_id: CHEBI:24238 synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-6-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-(beta-D-glucopyranosyloxy)-8alpha-hydroxy-1beta,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin 2-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C25H34O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@H](CC[C@@]34OC5=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04070 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:36774 [Term] id: CHEBI:17379 name: isovitexin 2''-O-beta-D-glucoside alt_id: CHEBI:14483 alt_id: CHEBI:6071 alt_id: CHEBI:24931 synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isovitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4OC(=CC(=O)c4c3O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04199 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18330 [Term] id: CHEBI:16631 name: vitexin 2''-O-beta-D-glucoside alt_id: CHEBI:15316 alt_id: CHEBI:10013 alt_id: CHEBI:27309 synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2''-O-Glucosylvitexin" RELATED [KEGG COMPOUND:] synonym: "Flavosativaside" RELATED [KEGG COMPOUND:] synonym: "Vitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4C(=O)C=C(Oc34)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:61360-94-9 "CAS Registry Number" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16954 [Term] id: CHEBI:17155 name: flavonol 3-O-(6-O-malonyl-beta-D-glucoside) alt_id: CHEBI:25137 alt_id: CHEBI:14567 alt_id: CHEBI:6663 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [IntEnz:] synonym: "C24H22O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/t15-,19-,20+,21-,24+/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04385 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:28299 name: quercetin 3-O-beta-D-glucoside alt_id: CHEBI:26478 alt_id: CHEBI:8702 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" RELATED [ChemIDplus:] synonym: "Isoquercitroside" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "Isoquercitrin" RELATED [KEGG COMPOUND:] synonym: "Isotrifoliin" RELATED [KEGG COMPOUND:] synonym: "Quercetin 3-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:21637-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C05623 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16243 [Term] id: CHEBI:28529 name: quercetin 7-O-beta-D-glucoside alt_id: CHEBI:26480 alt_id: CHEBI:8704 synonym: "2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Quercimeritrin" RELATED [ChEBI:] synonym: "Quercimeritroside" RELATED [ChemIDplus:] synonym: "Quercetin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O)=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:491-50-9 "CAS Registry Number" xref: KEGG COMPOUND:491-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C03430 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16243 [Term] id: CHEBI:15932 name: apiin alt_id: CHEBI:20775 alt_id: CHEBI:2278 alt_id: CHEBI:12250 synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone" RELATED [ChemIDplus:] synonym: "apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" RELATED [IUBMB:] synonym: "7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "Apiin" EXACT [KEGG COMPOUND:] synonym: "Apioside" RELATED [KEGG COMPOUND:] synonym: "7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" RELATED [IntEnz:] synonym: "C26H28O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26544-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C04858 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:18388 is_a: CHEBI:38686 [Term] id: CHEBI:16778 name: apigenin 7-O-beta-D-glucoside alt_id: CHEBI:20780 alt_id: CHEBI:2282 alt_id: CHEBI:12252 synonym: "5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cosmosioside" RELATED [ChemIDplus:] synonym: "apigenin 7-O-beta-D-glucoside" EXACT [ChemIDplus:] synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Apigenin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Apigetrin" RELATED [KEGG COMPOUND:] synonym: "Cosmetin" RELATED [KEGG COMPOUND:] synonym: "Cosmosiin" RELATED [KEGG COMPOUND:] synonym: "7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone" RELATED [IntEnz:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:578-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C04608 "KEGG COMPOUND" is_a: CHEBI:22798 is_a: CHEBI:35475 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:16816 name: flavonol 3-O-beta-D-glucoside alt_id: CHEBI:14264 alt_id: CHEBI:24046 alt_id: CHEBI:5085 alt_id: CHEBI:14265 alt_id: CHEBI:5080 alt_id: CHEBI:15921 alt_id: CHEBI:24051 synonym: "Flavonol 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "Flavonol 3-O-D-glycoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03946 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:5078 [Term] id: CHEBI:27514 name: genistein 7-O-beta-D-glucoside alt_id: CHEBI:5303 alt_id: CHEBI:24205 synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" RELATED [ChemIDplus:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Genistein 7-glucoside" RELATED [ChEBI:] synonym: "Genisteol 7-monoglucoside" RELATED [ChemIDplus:] synonym: "Genistine" RELATED [ChemIDplus:] synonym: "Genistoside" RELATED [ChemIDplus:] synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Genistin" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:529-59-9 "CAS Registry Number" xref: KEGG COMPOUND:529-59-9 "CAS Registry Number" xref: KEGG COMPOUND:C09126 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:28088 [Term] id: CHEBI:18174 name: 7-hydroxyisoflavone 7-O-beta-D-glucoside alt_id: CHEBI:14468 alt_id: CHEBI:24893 alt_id: CHEBI:6014 synonym: "isoflavone 7-O-beta-D-glucoside" RELATED [IntEnz:] synonym: "Isoflavone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "CC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O7/c1-2-16-19(24)20(25)21(26)22(29-16)28-13-8-9-14-17(10-13)27-11-15(18(14)23)12-6-4-3-5-7-12/h3-11,16,19-22,24-26H,2H2,1H3/t16-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04074 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:12256 [Term] id: CHEBI:27994 name: luteolin 7-O-beta-D-glucoside alt_id: CHEBI:20779 alt_id: CHEBI:29061 alt_id: CHEBI:6582 alt_id: CHEBI:25089 alt_id: CHEBI:12251 synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Glucoluteolin" RELATED [ChemIDplus:] synonym: "7-Glucosylluteolin" RELATED [ChemIDplus:] synonym: "Cinaroside" RELATED [ChemIDplus:] synonym: "Cynaroside" RELATED [ChemIDplus:] synonym: "Luteolin 7-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-glucoside" RELATED [ChemIDplus:] synonym: "Luteolin 7-monoglucoside" RELATED [ChemIDplus:] synonym: "Luteolin-7-glucoside" RELATED [ChemIDplus:] synonym: "Luteoloside" RELATED [ChemIDplus:] synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" RELATED [KEGG COMPOUND:] synonym: "Luteolin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Luteolin 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5373-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C03951 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:25963 name: phenanthryl beta-D-glucopyranosides synonym: "phenanthryl beta-D-glucopyranoside" RELATED [ChEBI:] is_a: CHEBI:22798 is_a: CHEBI:25961 [Term] id: CHEBI:19082 name: 1-phenanthryl beta-D-glucoside synonym: "1-Phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "phenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "OC[C@H]1O[C@@H](Oc2cccc3c2ccc4ccccc34)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:27528 [Term] id: CHEBI:19593 name: 2-hydroxy-1-phenanthryl beta-D-glucopyranoside synonym: "2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside" RELATED [UM-BBD:] synonym: "2-hydroxyphenanthren-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc4ccccc34)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0547 "UM-BBD compID" is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:37452 [Term] id: CHEBI:20830 name: 9-phenanthryl beta-D-glucopyranoside synonym: "9-Phenanthryl-beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "phenanthren-9-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O6" RELATED FORMULA [UM-BBD:] synonym: "OC[C@H]1O[C@@H](Oc2cc3ccccc3c4ccccc24)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0496 "UM-BBD compID" is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:28820 [Term] id: CHEBI:20831 name: 9-phenanthryl beta-D-glucosiduronic acid synonym: "9-Phenanthryl-beta-D-glucuronide" RELATED [UM-BBD:] synonym: "9-phenanthryl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthryl-beta-D-glucuronide" RELATED [ChEBI:] synonym: "9-phenanthryl-beta-D-glucuronoside" RELATED [ChEBI:] synonym: "C02H18O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3ccccc3c4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChEBI:c0531 "UM-BBD compID" is_a: CHEBI:15341 is_a: CHEBI:25963 relationship: has_functional_parent CHEBI:28820 [Term] id: CHEBI:37419 name: 12-hydroxyjasmonic acid 12-O-beta-D-glucoside alt_id: CHEBI:9772 alt_id: CHEBI:27169 synonym: "{(1R,2R)-2-[(2Z)-5-(beta-D-glucopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tuberonic acid glucoside" RELATED [KEGG COMPOUND:] synonym: "C18H28O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1O[C@@H](OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:120399-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C08558 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37420 is_a: CHEBI:22798 [Term] id: CHEBI:17400 name: raucaffricine alt_id: CHEBI:15016 alt_id: CHEBI:8780 alt_id: CHEBI:26522 synonym: "(16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Raucaffricine" EXACT [KEGG COMPOUND:] synonym: "C27H32N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]14)c6ccccc6N=C35)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)\\C2=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,24+,25+,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:31282-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C02074 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16408 is_a: CHEBI:22798 [Term] id: CHEBI:17765 name: 2-O-(beta-D-glucosyl)-sn-glycerol alt_id: CHEBI:11467 alt_id: CHEBI:979 synonym: "1,3-dihydroxypropan-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] synonym: "beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "glycerol 2-O-beta-D-glucoside" RELATED [ChEBI:] synonym: "2-(beta-D-glucosyl)-sn-glycerol" RELATED [IntEnz:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CO)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1345041 "Beilstein Registry Number" xref: Beilstein:84013 "Beilstein Registry Number" xref: KEGG COMPOUND:C11546 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:17382 name: 5'-O-beta-D-glucosylpyridoxine alt_id: CHEBI:1968 alt_id: CHEBI:12054 alt_id: CHEBI:20490 synonym: "5'-O-(beta-D-glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "5'-O-(glucopyranosyl)pyridoxine" RELATED [ChemIDplus:] synonym: "5'-pyridoxine glucoside" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranoside pyridoxol" RELATED [ChemIDplus:] synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxine beta-glucoside" RELATED [ChemIDplus:] synonym: "pyridoxine-5'-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "5'-O-beta-D-Glucosylpyridoxine" EXACT [KEGG COMPOUND:] synonym: "C14H21NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1499713 "Beilstein Registry Number" xref: ChemIDplus:26545-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C03996 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16709 is_a: CHEBI:22798 [Term] id: CHEBI:23758 name: dihydrophaseic acid 4-O-beta-D-glucoside synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O10" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: Beilstein:6896853 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 is_a: CHEBI:22798 [Term] id: CHEBI:18305 name: hydroquinone O-beta-D-glucopyranoside alt_id: CHEBI:2806 alt_id: CHEBI:14417 synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxyphenyl beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "p-hydroxyphenyl beta-D-glucoside" RELATED [ChemIDplus:] synonym: "Arbutin" RELATED [KEGG COMPOUND:] synonym: "Hydroquinone-O-beta-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "Ursin" RELATED [KEGG COMPOUND:] synonym: "Uvasol" RELATED [KEGG COMPOUND:] synonym: "C12H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:497-76-7 "CAS Registry Number" xref: Beilstein:89673 "Beilstein Registry Number" xref: KEGG COMPOUND:497-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C06186 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17594 is_a: CHEBI:22798 [Term] id: CHEBI:2807 name: arbutin 6-phosphate relationship: has_functional_parent CHEBI:18305 relationship: has_functional_parent CHEBI:15954 relationship: has_functional_parent CHEBI:4170 [Term] id: CHEBI:18500 name: (-)-secologanin is_a: CHEBI:26407 is_a: CHEBI:22798 is_a: CHEBI:33308 [Term] id: CHEBI:17559 name: 3alpha(S)-strictosidine alt_id: CHEBI:1674 alt_id: CHEBI:19957 alt_id: CHEBI:15122 alt_id: CHEBI:26794 alt_id: CHEBI:26792 alt_id: CHEBI:11741 synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-alpha(S)-Strictosidine" RELATED [KEGG COMPOUND:] synonym: "Strictosidine" RELATED [KEGG COMPOUND:] synonym: "3-alpha(S)-strictosidine" RELATED [IntEnz:] synonym: "C27H34N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]3(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc4c3[nH]c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:20824-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C03470 "KEGG COMPOUND" is_a: CHEBI:38958 is_a: CHEBI:38481 is_a: CHEBI:22798 [Term] id: CHEBI:15771 name: loganin alt_id: CHEBI:14525 alt_id: CHEBI:25069 alt_id: CHEBI:6513 synonym: "1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester" RELATED [ChEBI:] synonym: "methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "loganin" EXACT [IntEnz:] synonym: "Loganin" EXACT [KEGG COMPOUND:] synonym: "C17H26O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18524-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01433 "KEGG COMPOUND" is_a: CHEBI:38606 is_a: CHEBI:33308 is_a: CHEBI:22798 [Term] id: CHEBI:18370 name: 7-deoxyloganin alt_id: CHEBI:4418 alt_id: CHEBI:12255 synonym: "methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Deoxyloganin" EXACT [KEGG COMPOUND:] synonym: "Deoxyloganin" RELATED [KEGG COMPOUND:] synonym: "7-deoxyloganin" EXACT [IntEnz:] synonym: "C17H26O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)[C@@]1(O)[C@@H](OC=C2C(=O)OC)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26O10/c1-7-3-4-9-8(14(22)24-2)6-25-16(17(7,9)23)27-15-13(21)12(20)11(19)10(5-18)26-15/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9+,10+,11+,12-,13+,15-,16-,17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26660-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C06071 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15771 [Term] id: CHEBI:21948 name: O-beta-D-glucosyldihydrozeatin relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:22798 [Term] id: CHEBI:38644 name: O-beta-D-glucosylzeatins relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:22798 [Term] id: CHEBI:21944 name: O-beta-D-glucosyl-9-ribosylzeatin is_a: CHEBI:24289 is_a: CHEBI:26567 is_a: CHEBI:38644 is_a: CHEBI:38645 [Term] id: CHEBI:21943 name: O-beta-D-glucosyl-9-ribosyl-cis-zeatin is_a: CHEBI:21944 [Term] id: CHEBI:38646 name: O-beta-D-glucosylzeatin is_a: CHEBI:38644 is_a: CHEBI:24289 [Term] id: CHEBI:38266 name: O-beta-D-glucosyl-trans-zeatin alt_id: CHEBI:7707 alt_id: CHEBI:12705 synonym: "O-beta-D-Glucosylzeatin" RELATED [KEGG COMPOUND:] synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc2ncnc3[nH]cnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1/f/h17,19H" RELATED InChI [ChEBI:] xref: Beilstein:1231100 "Beilstein Registry Number" xref: KEGG COMPOUND:C03423 "KEGG COMPOUND" is_a: CHEBI:38646 [Term] id: CHEBI:29043 name: O-beta-D-glucosyl-cis-zeatin alt_id: CHEBI:21945 alt_id: CHEBI:12704 alt_id: CHEBI:21946 synonym: "(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc2ncnc3[nH]cnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1/f/h17,19H" RELATED InChI [ChEBI:] xref: Beilstein:6540777 "Beilstein Registry Number" is_a: CHEBI:38646 [Term] id: CHEBI:6579 name: luteolin 7-O-(6-malonyl-beta-D-glucoside) synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolin 7-O-(6''-malonylglucoside)" RELATED [KEGG COMPOUND:] synonym: "C24H22O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:98767-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C10103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:22798 [Term] id: CHEBI:13637 name: flavanone 7-O-beta-D-glucosides synonym: "a flavanone 7-O-beta-D-glucoside" RELATED [IntEnz:] relationship: has_functional_parent CHEBI:34483 is_a: CHEBI:22798 [Term] id: CHEBI:27590 name: 7-hydroxyflavanone 7-O-beta-D-glucoside alt_id: CHEBI:24037 alt_id: CHEBI:5071 synonym: "4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavanone 7-O-glucoside" RELATED [KEGG COMPOUND:] synonym: "Flavanone 7-O-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H22O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:62375 "Beilstein Registry Number" xref: KEGG COMPOUND:C04007 "KEGG COMPOUND" is_a: CHEBI:13637 [Term] id: CHEBI:28327 name: naringenin 7-O-beta-D-glucoside alt_id: CHEBI:25485 alt_id: CHEBI:7484 synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "Naringenin 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Prunin" RELATED [KEGG COMPOUND:] synonym: "C21H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:66743 "Beilstein Registry Number" xref: ChemIDplus:529-55-5 "CAS Registry Number" xref: KEGG COMPOUND:529-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C09099 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:13637 [Term] id: CHEBI:40452 name: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside is_a: CHEBI:48590 is_a: CHEBI:22798 [Term] id: CHEBI:43406 name: (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside is_a: CHEBI:48590 is_a: CHEBI:22798 [Term] id: CHEBI:2372 name: acalyphin synonym: "3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile," RELATED [ChemIDplus:] synonym: "Acalyphin" EXACT [KEGG COMPOUND:] synonym: "C14H20N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)N(C)C(O)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13?,14?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:81861-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C08324 "KEGG COMPOUND" is_a: CHEBI:22798 is_a: CHEBI:26921 [Term] id: CHEBI:2375 name: (-)-syringaresinol O,O'-bis(beta-D-glucoside) synonym: "(-)-Syringaresinol di-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" RELATED [JCBN:] synonym: "(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan" EXACT IUPAC_NAME [IUPAC:] synonym: "Acanthoside D" RELATED [KEGG COMPOUND:] synonym: "C34H46O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CO[C@@H](C3=CC(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3)[C@]1([H])CO[C@H]2C5=CC(OC)=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(OC)=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:66791-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C10543 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49212 is_a: CHEBI:22798 [Term] id: CHEBI:42202 name: daidzein 7-O-beta-D-glucoside alt_id: CHEBI:42197 alt_id: CHEBI:4307 synonym: "DAIDZIN" RELATED [MSDchem:] synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Daidzin" RELATED [KEGG COMPOUND:] synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:DZN "MSDchem" xref: ChemIDplus:552-66-9 "CAS Registry Number" xref: KEGG COMPOUND:552-66-9 "CAS Registry Number" xref: Beilstein:59741 "Beilstein Registry Number" xref: KEGG COMPOUND:C10216 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:22798 [Term] id: CHEBI:7775 name: ononin synonym: "3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Formononetin glucoside" RELATED [ChemIDplus:] synonym: "Ononin" EXACT [KEGG COMPOUND:] synonym: "C22H22O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:486-62-4 "CAS Registry Number" xref: KEGG COMPOUND:486-62-4 "CAS Registry Number" xref: Beilstein:63067 "Beilstein Registry Number" xref: KEGG COMPOUND:C10509 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18088 is_a: CHEBI:22798 [Term] id: CHEBI:16063 name: limonin 17-beta-D-glucoside alt_id: CHEBI:14315 alt_id: CHEBI:24283 alt_id: CHEBI:5419 synonym: "(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosyl-limonin" RELATED [ChEBI:] synonym: "Limonin 17-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "glucosyl-limonin" RELATED [IntEnz:] synonym: "Glucosyl-limonin" RELATED [KEGG COMPOUND:] synonym: "C32H42O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC(=O)OC[C@]13[C@@]4([H])CC[C@@](C)([C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c6ccoc6)[C@@]7(O[C@@H]7C(O)=O)[C@]4(C)C(=O)C[C@@]3([H])C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1/f/h39H" RELATED InChI [ChEBI:] xref: ChemIDplus:123564-61-4 "CAS Registry Number" xref: Beilstein:4899426 "Beilstein Registry Number" xref: KEGG COMPOUND:C06740 "KEGG COMPOUND" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:16226 [Term] id: CHEBI:2538 name: alangiside synonym: "(11S,12aR,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxy-5,6,12,12a,13,13a-hexahydro-11H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangiside" EXACT [KEGG COMPOUND:] synonym: "C25H31NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])N(CCC4=C3C=C(O)C(OC)=C4)C(=O)C1=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C2C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:34482-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C09330 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 [Term] id: CHEBI:18106 name: deacetylipecoside alt_id: CHEBI:23565 alt_id: CHEBI:4337 alt_id: CHEBI:14101 synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetylipecoside" EXACT [KEGG COMPOUND:] synonym: "deacetylipecoside" EXACT [IntEnz:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]3(C[C@@]1([H])[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc4cc(O)c(O)cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07307 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 [Term] id: CHEBI:17286 name: deacetylisoipecoside alt_id: CHEBI:14102 alt_id: CHEBI:4338 alt_id: CHEBI:23566 synonym: "methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "deacetylisoipecoside" EXACT [IntEnz:] synonym: "Deacetylisoipecoside" EXACT [KEGG COMPOUND:] synonym: "C25H33NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]3(C[C@]1([H])C(=CO[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@]1([H])C=C)C(=O)OC)NCCc4cc(O)c(O)cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H33NO10/c1-4-13-15(8-17-14-9-19(28)18(27)7-12(14)5-6-26-17)16(23(32)33-3)10-34-24(13)36-25-22(31)21(30)20(29)11(2)35-25/h4,7,9-11,13,15,17,20-22,24-31H,1,5-6,8H2,2-3H3/t11-,13-,15+,17+,20-,21+,22-,24+,25+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07304 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:22798 [Term] id: CHEBI:16700 name: indican alt_id: CHEBI:14438 alt_id: CHEBI:5895 synonym: "1H-indol-3-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Indican" EXACT [KEGG COMPOUND:] synonym: "Indican, plant" RELATED [KEGG COMPOUND:] synonym: "C14H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:487-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C08481 "KEGG COMPOUND" is_a: CHEBI:24821 is_a: CHEBI:22798 [Term] id: CHEBI:4911 name: etoposide synonym: "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-etoposide" RELATED [DrugBank:] synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" RELATED [ChemIDplus:] synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" RELATED [ChemIDplus:] synonym: "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one" RELATED [ChemIDplus:] synonym: "Eposin" RELATED BRAND_NAME [DrugBank:] synonym: "Etopophos" RELATED BRAND_NAME [DrugBank:] synonym: "Etoposide" EXACT [KEGG COMPOUND:] synonym: "Etoposido" RELATED INN [ChemIDplus:] synonym: "Lastet" RELATED BRAND_NAME [DrugBank:] synonym: "Toposar" RELATED BRAND_NAME [DrugBank:] synonym: "VP-16" RELATED [KEGG COMPOUND:] synonym: "Vepesid" RELATED BRAND_NAME [DrugBank:] synonym: "etoposide" RELATED INN [ChemIDplus:] synonym: "etoposidum" RELATED INN [ChemIDplus:] synonym: "trans-Etoposide" RELATED [DrugBank:] synonym: "C29H32O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12COC(=O)[C@]1([H])[C@H](C3=CC(OC)=C(O)C(OC)=C3)C4=C(C=C5OCOC5=C4)[C@H]2O[C@@H]6O[C@@H]7CO[C@@H](C)O[C@H]7[C@H](O)[C@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:33419-42-0 "CAS Registry Number" xref: KEGG COMPOUND:33419-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C01576 "KEGG COMPOUND" xref: KEGG DRUG:D00125 "KEGG DRUG" xref: DrugBank:DB00773 "DrugBank" xref: Patent:US3524844 "Patent" is_a: CHEBI:22798 relationship: has_functional_parent CHEBI:50305 [Term] id: CHEBI:23890 name: ecdysone 25-O-D-glucopyranoside synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Ecdysone 25-O-glucopyranoside" RELATED [ChemIDplus:] synonym: "C33H54O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:112172-82-4 "CAS Registry Number" is_a: CHEBI:35436 relationship: has_functional_parent CHEBI:16688 [Term] id: CHEBI:19555 name: 2-deoxy-D-glucosides is_a: CHEBI:35436 [Term] id: CHEBI:22151 name: abscisic acid 1'-O-beta-glucoside relationship: has_functional_parent CHEBI:22152 is_a: CHEBI:24278 [Term] id: CHEBI:25169 name: mannosides synonym: "mannoside" RELATED [ChEBI:] is_a: CHEBI:35313 [Term] id: CHEBI:27535 name: alpha-D-mannosides alt_id: CHEBI:22405 alt_id: CHEBI:10262 synonym: "alpha-D-Mannoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02603 "KEGG COMPOUND" is_a: CHEBI:25169 [Term] id: CHEBI:27507 name: beta-D-mannosides alt_id: CHEBI:10407 alt_id: CHEBI:22808 synonym: "beta-D-Mannoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02478 "KEGG COMPOUND" is_a: CHEBI:25169 [Term] id: CHEBI:28368 name: novobiocin alt_id: CHEBI:7644 alt_id: CHEBI:25597 is_a: CHEBI:23403 is_a: CHEBI:35313 is_a: CHEBI:33282 is_a: CHEBI:29347 [Term] id: CHEBI:40441 name: (2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside is_a: CHEBI:35313 is_a: CHEBI:48590 [Term] id: CHEBI:35314 name: glycosiduronic acids synonym: "glycosiduronic acid" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24177 name: galactosiduronic acids is_a: CHEBI:35314 [Term] id: CHEBI:27699 name: polygalacturonide alt_id: CHEBI:26183 alt_id: CHEBI:8304 synonym: "Polygalacturonide" EXACT [KEGG COMPOUND:] synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02579 "KEGG COMPOUND" is_a: CHEBI:24177 [Term] id: CHEBI:15445 name: [(1->4)-alpha-D-galacturonide]n alt_id: CHEBI:136 alt_id: CHEBI:18502 alt_id: CHEBI:10804 synonym: "(1,4-alpha-D-galacturonide)n-1" RELATED [IntEnz:] synonym: "(1,4-alpha-D-Galacturonide)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonide)n-1" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-galacturonide)n" RELATED [IntEnz:] synonym: "HO(C6H8O6)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03816 "KEGG COMPOUND" is_a: CHEBI:27699 [Term] id: CHEBI:24302 name: glucosiduronic acids synonym: "glucosiduronic acid" RELATED [ChEBI:] is_a: CHEBI:35314 [Term] id: CHEBI:22396 name: alpha-D-glucosiduronic acids is_a: CHEBI:24302 [Term] id: CHEBI:15341 name: beta-D-glucosiduronic acids alt_id: CHEBI:13701 alt_id: CHEBI:10404 alt_id: CHEBI:22803 synonym: "acceptor beta-D-glucuronoside" RELATED [IntEnz:] synonym: "Acceptor beta-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "Glucuronide" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronide" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucuronosides" RELATED [ChEBI:] synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03033 "KEGG COMPOUND" is_a: CHEBI:24302 [Term] id: CHEBI:33678 name: 7-hydroxycoumarin O(7)-glucosiduronic acid synonym: "2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Hydroxycoumarin glucuronide" RELATED [ChemIDplus:] synonym: "7-hydroxycoumarin O-glucuronide" RELATED [ChEBI:] synonym: "C15H14O9" RELATED FORMULA [ChemIDplus:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3C=CC(=O)Oc3c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:48507 "Beilstein Registry Number" xref: ChemIDplus:66695-14-5 "CAS Registry Number" is_a: CHEBI:15341 relationship: has_functional_parent CHEBI:27510 [Term] id: CHEBI:46707 name: gypsogenin 3-O-rhamnosylglucosiduronic acid alt_id: CHEBI:5581 alt_id: CHEBI:24465 synonym: "28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gypsogenin 3-O-rhamnosylglucuronoside" RELATED [ChEBI:] synonym: "Gypsogenin 3-O-rhamnosylglucuronide" RELATED [KEGG COMPOUND:] synonym: "C42H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1/f/h49,51H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:110064-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C08952 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5580 is_a: CHEBI:24302 is_a: CHEBI:26548 [Term] id: CHEBI:25091 name: luteolin glucosiduronic acids synonym: "luteolin glucosiduronic acid" RELATED [ChEBI:] synonym: "luteolin glucuronosides" RELATED [ChEBI:] is_a: CHEBI:24302 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:16559 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] alt_id: CHEBI:25088 alt_id: CHEBI:14537 alt_id: CHEBI:31787 alt_id: CHEBI:6581 synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]" RELATED [IUBMB:] synonym: "Luteolin 7-O-beta-D-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "C27H26O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc3ccc4C(=O)C=C(Oc4c3)c5ccc(O)c(O)c5)C(O)=O)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1/f/h36,38H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12632 "KEGG COMPOUND" is_a: CHEBI:25091 [Term] id: CHEBI:18128 name: luteolin 7-O-beta-D-glucosiduronic acid alt_id: CHEBI:25090 alt_id: CHEBI:6583 alt_id: CHEBI:14538 alt_id: CHEBI:14540 synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteolin 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "luteolin 7-O-beta-D-glucuronide" RELATED [IntEnz:] synonym: "C21H18O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03515 "KEGG COMPOUND" is_a: CHEBI:25091 [Term] id: CHEBI:37645 name: luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid alt_id: CHEBI:25087 alt_id: CHEBI:14539 alt_id: CHEBI:6580 synonym: "2-[4-(beta-D-glucopyranosyloxyuronic acid)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid" RELATED [ChEBI:] synonym: "C33H34O24" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc3ccc4C(=O)C=C(Oc4c3)c5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)c(O)c5)C(O)=O)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34O23/c34-11-7-14(8-1-4-13(12(35)5-8)52-31-22(42)16(36)18(38)24(53-31)28(44)45)51-15-6-9(2-3-10(11)15)50-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47/h1-7,16-27,31-33,35-43H,(H,44,45)(H,46,47)(H,48,49)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1/f/h44,46,48H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04900 "KEGG COMPOUND" is_a: CHEBI:25091 [Term] id: CHEBI:37658 name: oleanolic acid 3-O-beta-D-glucosiduronic acid alt_id: CHEBI:25662 alt_id: CHEBI:7740 synonym: "28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-(beta-D-Glucopyranuronosyl)oleanolic acid" RELATED [ChemIDplus:] synonym: "Calenduloside E" RELATED [ChemIDplus:] synonym: "Glycoside St-E" RELATED [ChemIDplus:] synonym: "Momordin Ib" RELATED [ChemIDplus:] synonym: "Polysciasaponin P7" RELATED [ChemIDplus:] synonym: "Silphioside F" RELATED [ChemIDplus:] synonym: "oleanolic acid 3-O-glucuronide" RELATED [ChEBI:] synonym: "Oleanoic acid 3-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C36H56O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1/f/h41H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26020-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C08964 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37659 is_a: CHEBI:24302 [Term] id: CHEBI:26763 name: steroid glucosiduronic acids synonym: "steroid glucosiduronic acid" RELATED [ChEBI:] is_a: CHEBI:24302 [Term] id: CHEBI:16129 name: 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid alt_id: CHEBI:19171 alt_id: CHEBI:11338 alt_id: CHEBI:787 synonym: "17alpha-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17alpha-(N-acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" RELATED [IntEnz:] synonym: "17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C32H45NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc24)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1/f/h33,41H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04806 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17160 is_a: CHEBI:26763 [Term] id: CHEBI:36491 name: 2-methoxy-17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:19674 alt_id: CHEBI:1186 synonym: "17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxy-17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "2-Methoxy-estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H34O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(OC)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11131 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28955 is_a: CHEBI:26763 [Term] id: CHEBI:37450 name: 2-methoxyestrone 3-glucosiduronic acid alt_id: CHEBI:19676 alt_id: CHEBI:1190 synonym: "2-Methoxyestrone-3-glucuronide" RELATED [ChemIDplus:] synonym: "2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methoxyestrone 3-glucuronoside" RELATED [ChEBI:] synonym: "2-Methoxyestrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(OC)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] xref: ChemIDplus:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:25577-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C11132 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1189 is_a: CHEBI:26763 [Term] id: CHEBI:28832 name: androsterone 3-glucosiduronic acid alt_id: CHEBI:2715 alt_id: CHEBI:22556 synonym: "Androsterone glucosiduronate" RELATED [ChemIDplus:] synonym: "Etiocholanolone glucuronide" RELATED [ChemIDplus:] synonym: "Androsterone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Androsterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "androsterone glucuronoside" RELATED [ChEBI:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] xref: ChemIDplus:1852-43-3 "CAS Registry Number" xref: KEGG COMPOUND:1852-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C11135 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16032 is_a: CHEBI:26763 [Term] id: CHEBI:15822 name: 17alpha-estradiol 3-glucosiduronic acid alt_id: CHEBI:14218 alt_id: CHEBI:23962 alt_id: CHEBI:4863 synonym: "17alpha-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "estradiol-17alpha 3-D-glucuronoside" RELATED [IntEnz:] synonym: "Estradiol-17alpha 3-D-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04300 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17160 is_a: CHEBI:26763 [Term] id: CHEBI:36489 name: 17beta-estradiol 3-glucosiduronic acid alt_id: CHEBI:4865 alt_id: CHEBI:23964 synonym: "17beta-estradiol 3-glucuronide" RELATED [ChEBI:] synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-3-glucuronide" RELATED [ChemIDplus:] synonym: "17beta-Estradiol 3-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "Estradiol-17beta 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:1302617 "Beilstein Registry Number" xref: ChemIDplus:15270-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C05503 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 [Term] id: CHEBI:28919 name: estrone 3-glucosiduronic acid alt_id: CHEBI:42342 alt_id: CHEBI:23973 alt_id: CHEBI:4872 synonym: "17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estrone 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Estrone glucuronide" RELATED [KEGG COMPOUND:] synonym: "C24H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2479-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C11133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:26763 [Term] id: CHEBI:37451 name: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid alt_id: CHEBI:4908 alt_id: CHEBI:24007 synonym: "17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid" RELATED [ChEBI:] synonym: "3alpha-hydroxyetiocholan-17-one 3-glucuronide" RELATED [ChEBI:] synonym: "Etiocholan-3alpha-ol-17-one 3-glucuronide" RELATED [KEGG COMPOUND:] synonym: "etiocholan-3alpha-ol-17-one 3-glucuronoside" RELATED [ChEBI:] synonym: "C25H38O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3602-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C11136 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28195 is_a: CHEBI:26763 [Term] id: CHEBI:28835 name: testosterone 3-glucosiduronic acid alt_id: CHEBI:26885 alt_id: CHEBI:9465 synonym: "3-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "testosterone glucuronoside" RELATED [ChEBI:] synonym: "Testosterone 17beta-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "Testosterone glucuronide" RELATED [KEGG COMPOUND:] synonym: "C25H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1180-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C11134 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:26763 [Term] id: CHEBI:791 name: 17beta-estradiol 17-glucosiduronic acid synonym: "17beta-Estradiol 17-(beta-D-glucuronide)" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-17beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Glucuronosylestradiol" RELATED [KEGG COMPOUND:] synonym: "C24H32O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1806-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C11237 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 [Term] id: CHEBI:32709 name: 6-dehydrotestosterone 17-glucosiduronic acid synonym: "3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "6-dehydrotestosterone O-glucuronide" RELATED [ChEBI:] synonym: "C25H34O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]4([H])[C@@]2([H])C=CC5=CC(=O)CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1/f/h30H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:29117 is_a: CHEBI:26763 [Term] id: CHEBI:792 name: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid) is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:26763 [Term] id: CHEBI:15939 name: glycyrrhizinic acid alt_id: CHEBI:24418 alt_id: CHEBI:5508 synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glycyrrhizic acid" RELATED [IntEnz:] synonym: "Glycyrrhizic acid" RELATED [KEGG COMPOUND:] synonym: "Glycyrrhizin" RELATED [KEGG COMPOUND:] synonym: "C42H62O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1405-86-3 "CAS Registry Number" xref: Beilstein:77922 "Beilstein Registry Number" xref: KEGG COMPOUND:1405-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C02284 "KEGG COMPOUND" is_a: CHEBI:24302 is_a: CHEBI:35872 is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:29807 [Term] id: CHEBI:2981 name: baicalin synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-D-glucuronic acid-5,6-dihydroxyflavone" RELATED [ChemIDplus:] synonym: "Baicalein 7-O-glucuronide" RELATED [KEGG COMPOUND:] synonym: "Baicalin" EXACT [KEGG COMPOUND:] synonym: "C21H18O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:21967-41-9 "CAS Registry Number" xref: KEGG COMPOUND:21967-41-9 "CAS Registry Number" xref: Beilstein:70480 "Beilstein Registry Number" xref: KEGG COMPOUND:C10025 "KEGG COMPOUND" is_a: CHEBI:24302 is_a: CHEBI:50018 is_a: CHEBI:38686 [Term] id: CHEBI:35315 name: deoxy hexosides synonym: "deoxy hexoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:24119 name: fucosides synonym: "fucoside" RELATED [ChEBI:] is_a: CHEBI:35315 [Term] id: CHEBI:27525 name: alpha-D-fucosides alt_id: CHEBI:10230 alt_id: CHEBI:22372 synonym: "alpha-D-Fucoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02472 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:28349 name: alpha-L-fucosides alt_id: CHEBI:22422 alt_id: CHEBI:10291 synonym: "alpha-L-fucoside" RELATED [IntEnz:] synonym: "alpha-L-Fucoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02475 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:38345 name: 4-aminophenyl alpha-L-fucoside synonym: "4-aminophenyl 6-deoxy-alpha-L-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:42935-25-1 "CAS Registry Number" xref: Beilstein:86253 "Beilstein Registry Number" is_a: CHEBI:28349 [Term] id: CHEBI:28419 name: beta-D-fucosides alt_id: CHEBI:22770 alt_id: CHEBI:10377 synonym: "beta-D-Fucoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00574 "KEGG COMPOUND" is_a: CHEBI:24119 [Term] id: CHEBI:44419 name: 2-nitrophenyl beta-D-fucoside alt_id: CHEBI:44415 alt_id: CHEBI:38347 synonym: "2-nitrophenyl 6-deoxy-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "ONPF" RELATED [ChemIDplus:] synonym: "C12H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1154-94-5 "CAS Registry Number" is_a: CHEBI:28419 [Term] id: CHEBI:26547 name: rhamnosides synonym: "rhamnoside" RELATED [ChEBI:] is_a: CHEBI:35315 [Term] id: CHEBI:27848 name: alpha-L-rhamnosides alt_id: CHEBI:10294 alt_id: CHEBI:22426 synonym: "6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02757 "KEGG COMPOUND" is_a: CHEBI:26547 [Term] id: CHEBI:27663 name: convallatoxin alt_id: CHEBI:3866 alt_id: CHEBI:23374 synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Convallotoxin" RELATED [ChemIDplus:] synonym: "Corglycone" RELATED [ChemIDplus:] synonym: "Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] synonym: "Convallatoxin" EXACT [KEGG COMPOUND:] synonym: "Strophanthidin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C6=CC(=O)OC6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:101532 "Beilstein Registry Number" xref: ChemIDplus:508-75-8 "CAS Registry Number" xref: KEGG COMPOUND:508-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C08858 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38178 is_a: CHEBI:35620 [Term] id: CHEBI:28930 name: adonitoxin alt_id: CHEBI:22269 alt_id: CHEBI:2491 synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Adonitoxigenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Adonitoxin" EXACT [KEGG COMPOUND:] synonym: "C29H42O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@]1(CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:17651-61-5 "CAS Registry Number" xref: KEGG COMPOUND:17651-61-5 "CAS Registry Number" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:46615 [Term] id: CHEBI:28373 name: antioside alt_id: CHEBI:2763 alt_id: CHEBI:22585 synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Antiogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Antioside" EXACT [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C6=CC(=O)OC6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:71168 "Beilstein Registry Number" xref: KEGG COMPOUND:3981-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C08848 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38405 [Term] id: CHEBI:27799 name: lokundjoside alt_id: CHEBI:25070 alt_id: CHEBI:6515 synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cuspidoside" RELATED [ChemIDplus:] synonym: "Locundioside" RELATED [ChemIDplus:] synonym: "Bipindogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Lokundjoside" EXACT [KEGG COMPOUND:] synonym: "C29H44O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C6=CC(=O)OC6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:101282 "Beilstein Registry Number" xref: ChemIDplus:6869-51-8 "CAS Registry Number" xref: KEGG COMPOUND:6869-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C08874 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:38243 [Term] id: CHEBI:27481 name: rhodexin A alt_id: CHEBI:26549 alt_id: CHEBI:8831 synonym: "Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)" RELATED [ChemIDplus:] synonym: "Rhodexin A" EXACT [KEGG COMPOUND:] synonym: "Sarmentogenin 3-O-alpha-L-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C29H44O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)CC5)[C@@]1(C)CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:545-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C08877 "KEGG COMPOUND" is_a: CHEBI:27848 relationship: has_functional_parent CHEBI:37665 [Term] id: CHEBI:28314 name: 6-methoxyluteolin 7-alpha-L-rhamnoside alt_id: CHEBI:20739 alt_id: CHEBI:2211 synonym: "2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxyluteolin 7-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c(O)c2C(=O)C=C(Oc2cc1O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:35682-55-4 "CAS Registry Number" xref: KEGG COMPOUND:C10104 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:27848 [Term] id: CHEBI:27400 name: glycyphyllin alt_id: CHEBI:5506 alt_id: CHEBI:24414 synonym: "1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one" RELATED [ChEBI:] synonym: "3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycyphyllin" EXACT [KEGG COMPOUND:] synonym: "Phloretin 2'-O-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C21H24O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:99674 "Beilstein Registry Number" xref: KEGG COMPOUND:19253-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C09754 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17276 is_a: CHEBI:27848 [Term] id: CHEBI:38200 name: astilbin synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H22O11" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100564 "Beilstein Registry Number" xref: ChemIDplus:29838-67-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17948 is_a: CHEBI:27848 relationship: is_enantiomer_of CHEBI:27669 [Term] id: CHEBI:27669 name: neoastilbin alt_id: CHEBI:25493 alt_id: CHEBI:7499 synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-Taxifolin 3-rhamnoside" RELATED [KEGG COMPOUND:] synonym: "Neoastilbin" EXACT [KEGG COMPOUND:] synonym: "C21H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100565 "Beilstein Registry Number" xref: ChemIDplus:29838-67-3 "CAS Registry Number" xref: KEGG COMPOUND:29838-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C09803 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:41963 is_a: CHEBI:27848 relationship: is_enantiomer_of CHEBI:38200 [Term] id: CHEBI:7805 name: ouabain synonym: "G-Strophanthin" RELATED [KEGG COMPOUND:] synonym: "Ouabagenin L-Rhamnoside" RELATED [DrugBank:] synonym: "Ouabagenin-L-rhamnosid" RELATED [ChemIDplus:] synonym: "Ouabain" EXACT [KEGG COMPOUND:] synonym: "Ouabain anhydrous" RELATED [ChemIDplus:] synonym: "Ouabaine" RELATED [ChemIDplus:] synonym: "Oubain" RELATED [ChemIDplus:] synonym: "Strodival" RELATED BRAND_NAME [ChemIDplus:] synonym: "C29H44O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(O)[C@@]1([H])[C@H](O)C[C@]4(C)[C@H](CC[C@]24O)C5=CC(=O)OC5)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42O12/c1-12-21(32)22(33)23(34)24(39-12)40-14-8-18(30)28(37)20-16(3-5-26(28,35)9-14)27(36)6-4-15(13-7-19(31)38-11-13)25(27,2)10-17(20)29/h7,12,14-18,20-24,29-30,32-37H,3-6,8-11H2,1-2H3/t12-,14-,15+,16+,17+,18+,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:101712 "Beilstein Registry Number" xref: ChemIDplus:630-60-4 "CAS Registry Number" xref: KEGG COMPOUND:630-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01443 "KEGG COMPOUND" xref: KEGG DRUG:D00112 "KEGG DRUG" xref: DrugBank:DB01092 "DrugBank" is_a: CHEBI:38147 is_a: CHEBI:50184 is_a: CHEBI:38070 is_a: CHEBI:26764 is_a: CHEBI:27848 is_a: CHEBI:36862 is_a: CHEBI:38195 is_a: CHEBI:36836 is_a: CHEBI:35343 is_a: CHEBI:19129 [Term] id: CHEBI:27426 name: beta-L-rhamnosides alt_id: CHEBI:10425 alt_id: CHEBI:22820 synonym: "6-deoxy-beta-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Rhamnoside" RELATED [KEGG COMPOUND:] synonym: "C6H11O5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02605 "KEGG COMPOUND" is_a: CHEBI:26547 [Term] id: CHEBI:28086 name: gossypetin 8-rhamnoside alt_id: CHEBI:5524 alt_id: CHEBI:24425 synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gossypetin 8-rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C21H20O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](Oc2c(O)ccc3C(=O)C(O)=C(Oc23)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-20-11(23)5-3-9-14(26)16(28)18(31-19(9)20)8-2-4-10(22)12(24)6-8/h2-7,13,15,17,21-25,27-29H,1H3/t7-,13-,15+,17+,21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:94516-28-6 "CAS Registry Number" xref: KEGG COMPOUND:C10050 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16400 is_a: CHEBI:26547 [Term] id: CHEBI:28271 name: hellebrin alt_id: CHEBI:5645 alt_id: CHEBI:24478 synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hellebrigenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "Hellebrin" EXACT [KEGG COMPOUND:] synonym: "C36H52O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]4(O)C[C@H](CC[C@]24C=O)O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)C7=COC(=O)C=C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13289-18-4 "CAS Registry Number" xref: KEGG COMPOUND:13289-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C08868 "KEGG COMPOUND" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:38344 is_a: CHEBI:26547 [Term] id: CHEBI:28596 name: isoorientin 2''-O-rhamnoside alt_id: CHEBI:6035 alt_id: CHEBI:24906 synonym: "(1S)-1,5-anhydro-2-O-(6-deoxy-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoorientin 2''-O-rhamnoside" EXACT [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc4OC(=CC(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03870 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17965 is_a: CHEBI:26547 [Term] id: CHEBI:17558 name: quercitrin alt_id: CHEBI:14996 alt_id: CHEBI:8705 alt_id: CHEBI:26485 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" RELATED [ChemIDplus:] synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" RELATED [ChEBI:] synonym: "quercitrin" EXACT [IntEnz:] synonym: "Quercitrin" EXACT [KEGG COMPOUND:] synonym: "quercetin-3-L-rhamnoside" RELATED [ChEBI:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:522-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C01750 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:26547 [Term] id: CHEBI:28748 name: doxorubicin alt_id: CHEBI:42031 alt_id: CHEBI:22270 alt_id: CHEBI:2496 synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione" RELATED [ChemIDplus:] synonym: "14-hydroxydaunomycin" RELATED [ChemIDplus:] synonym: "14-hydroxydaunorubicine" RELATED [ChemIDplus:] synonym: "doxorubicin" RELATED INN [ChemIDplus:] synonym: "doxorubicine" RELATED INN [ChemIDplus:] synonym: "doxorubicinum" RELATED INN [ChemIDplus:] synonym: "DOXORUBICIN" EXACT [MSDchem:] synonym: "Adriamycin" RELATED [KEGG COMPOUND:] synonym: "Doxorubicin" EXACT [KEGG COMPOUND:] synonym: "C27H29NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:23214-92-8 "CAS Registry Number" xref: MSDchem:DM2 "MSDchem" xref: KEGG COMPOUND:23214-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C01661 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:32600 is_a: CHEBI:35315 is_a: CHEBI:36141 is_a: CHEBI:48120 [Term] id: CHEBI:42053 name: nemorubicin synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside" RELATED [ChemIDplus:] synonym: "3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN" RELATED [MSDchem:] synonym: "3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin" RELATED [ChEBI:] synonym: "Methoxymorpholino-doxorubicin" RELATED [ChemIDplus:] synonym: "Methoxymorpholinyl doxorubicin" RELATED [ChEBI:] synonym: "C32H37NO13" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C)[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:108852-90-0 "CAS Registry Number" xref: MSDchem:DMM "MSDchem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 is_a: CHEBI:49322 [Term] id: CHEBI:41576 name: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin" RELATED [ChemIDplus:] synonym: "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" RELATED [MSDchem:] synonym: "Cyanomorpholinoadriamycin" RELATED [ChemIDplus:] synonym: "C32H34N2O12" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOCC6C#N)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6050053 "Beilstein Registry Number" xref: ChemIDplus:88254-07-3 "CAS Registry Number" xref: MSDchem:CMD "MSDchem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 is_a: CHEBI:18379 is_a: CHEBI:35610 [Term] id: CHEBI:41919 name: 1-O-demethyl-6-deoxydoxorubicin synonym: "(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-DEMETHYL-6-DEOXYDOXORUBICIN" EXACT [MSDchem:] synonym: "C26H27NO10" RELATED FORMULA [MSDchem:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:DM4 "MSDchem" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:38785 [Term] id: CHEBI:47897 name: 4'-deoxy-4'-iododoxorubicin synonym: "(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Iodo-4'-deoxydoxorubicin" RELATED [ChemIDplus:] synonym: "Iododoxorubicin" RELATED [ChemIDplus:] synonym: "C27H28INO10" RELATED FORMULA [ChEBI:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:83997-75-5 "CAS Registry Number" xref: Beilstein:9032204 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28748 is_a: CHEBI:37142 relationship: is_conjugate_acid_of CHEBI:42037 [Term] id: CHEBI:42037 name: 4'-deoxy-4'-iododoxorubicinium synonym: "(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-DEOXY-4'-IODODOXORUBICIN" RELATED [MSDchem:] synonym: "C27H29INO10" RELATED FORMULA [MSDchem:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1/fC27H29INO10/h29H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:DM7 "MSDchem" is_a: CHEBI:37142 relationship: is_conjugate_base_of CHEBI:47897 relationship: has_functional_parent CHEBI:28748 [Term] id: CHEBI:47898 name: 4'-epidoxorubicin synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Epiadriamycin" RELATED [ChemIDplus:] synonym: "Epiadriamycin" RELATED [ChemIDplus:] synonym: "Epirubicin" RELATED [ChemIDplus:] synonym: "C27H29NO11" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1445812 "Beilstein Registry Number" xref: ChemIDplus:56420-45-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:28748 relationship: is_conjugate_acid_of CHEBI:41983 [Term] id: CHEBI:41983 name: 4'-epidoxorubicinium synonym: "(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-EPIDOXORUBICIN" RELATED [MSDchem:] synonym: "C27H30NO11" RELATED FORMULA [MSDchem:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1/fC27H30NO11/h28H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:DM6 "MSDchem" relationship: has_functional_parent CHEBI:28748 relationship: is_conjugate_base_of CHEBI:47898 [Term] id: CHEBI:42068 name: idarubicin alt_id: CHEBI:35758 alt_id: CHEBI:42066 synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Demethoxydaunomycin" RELATED [ChemIDplus:] synonym: "4-Demethoxydaunorubicin" RELATED [ChemIDplus:] synonym: "5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-" RELATED [ChemIDplus:] synonym: "C26H27NO9" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3641270 "Beilstein Registry Number" xref: ChemIDplus:58957-92-9 "CAS Registry Number" is_a: CHEBI:49322 is_a: CHEBI:35315 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:36800 name: digitoxosides is_a: CHEBI:35315 [Term] id: CHEBI:24407 name: glycosyl glycosides synonym: "glycosyl glycoside" RELATED [ChEBI:] is_a: CHEBI:36233 is_a: CHEBI:24400 [Term] id: CHEBI:16751 name: inulobiose alt_id: CHEBI:14459 alt_id: CHEBI:5943 alt_id: CHEBI:24855 synonym: "1-O-beta-D-fructofuranosyl-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-beta-D-Fructo-furanosyl-D-fructose" RELATED [ChemIDplus:] synonym: "beta-D-fructofuranosyl-(2->1)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructosyl-2,1-alpha-D-fructose" RELATED [IUBMB:] synonym: "inulobiose" EXACT [IntEnz:] synonym: "Inulobiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:470-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C01711 "KEGG COMPOUND" is_a: CHEBI:24407 [Term] id: CHEBI:17992 name: sucrose alt_id: CHEBI:9314 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:15128 synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Sacharose" RELATED [ChEBI:] synonym: "table sugar" RELATED [ChemIDplus:] synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "Cane sugar" RELATED [KEGG COMPOUND:] synonym: "Saccharose" RELATED [KEGG COMPOUND:] synonym: "Sucrose" EXACT [KEGG COMPOUND:] synonym: "SUCROSE" EXACT [MSDchem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:57-50-1 "CAS Registry Number" xref: Beilstein:90825 "Beilstein Registry Number" xref: Gmelin:97695 "Gmelin Registry Number" xref: KEGG COMPOUND:57-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C00089 "KEGG COMPOUND" xref: ChemIDplus:57-50-1 "CAS Registry Number" xref: MSDchem:SUC "MSDchem" is_a: CHEBI:24407 [Term] id: CHEBI:16308 name: sucrose 6(F)-(dihydrogen phosphate) alt_id: CHEBI:15129 alt_id: CHEBI:15130 alt_id: CHEBI:9315 alt_id: CHEBI:26813 synonym: "6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "sucrose 6(F)-phosphate" RELATED [IntEnz:] synonym: "Sucrose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sucrose 6F-phosphate" RELATED [KEGG COMPOUND:] synonym: "sugar 1-phosphate" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02591 "KEGG COMPOUND" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:17992 [Term] id: CHEBI:39724 name: beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside relationship: has_functional_parent CHEBI:17992 [Term] id: CHEBI:17429 name: 3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside alt_id: CHEBI:19994 alt_id: CHEBI:11775 alt_id: CHEBI:1569 alt_id: CHEBI:1484 alt_id: CHEBI:20099 synonym: "beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [IntEnz:] synonym: "3-Ketosucrose" RELATED [KEGG COMPOUND:] synonym: "3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" RELATED [KEGG COMPOUND:] synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1883-12-1 "CAS Registry Number" xref: KEGG COMPOUND:C05731 "KEGG COMPOUND" is_a: CHEBI:24407 is_a: CHEBI:24957 [Term] id: CHEBI:27082 name: trehalose is_a: CHEBI:24407 [Term] id: CHEBI:16551 name: alpha,alpha-trehalose alt_id: CHEBI:10202 alt_id: CHEBI:12287 alt_id: CHEBI:15251 alt_id: CHEBI:22365 alt_id: CHEBI:46211 alt_id: CHEBI:12284 alt_id: CHEBI:12281 synonym: "D-(+)-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-Trehalose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trehalose" RELATED [NIST Chemistry WebBook:] synonym: "ergot sugar" RELATED [NIST Chemistry WebBook:] synonym: "mycose" RELATED [NIST Chemistry WebBook:] synonym: "Trehalose" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha'-Trehalose" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha-Trehalose" EXACT [KEGG COMPOUND:] synonym: "TREHALOSE" RELATED [MSDchem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292766 "Beilstein Registry Number" xref: Gmelin:2145829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:99-20-7 "CAS Registry Number" xref: KEGG COMPOUND:99-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C01083 "KEGG COMPOUND" xref: ChemIDplus:99-20-7 "CAS Registry Number" xref: MSDchem:TRE "MSDchem" is_a: CHEBI:27082 [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate alt_id: CHEBI:15252 alt_id: CHEBI:12285 alt_id: CHEBI:10201 alt_id: CHEBI:22364 synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4484-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C00689 "KEGG COMPOUND" xref: ChemIDplus:4484-88-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16551 is_a: CHEBI:27084 [Term] id: CHEBI:39244 name: alpha,beta-trehalose synonym: "alpha-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "beta-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1351187 "Beilstein Registry Number" xref: Beilstein:6572855 "Beilstein Registry Number" is_a: CHEBI:27082 [Term] id: CHEBI:39245 name: beta,beta-trehalose synonym: "beta-D-Glcp-(1<->1)-beta-D-Glcp" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1435358 "Beilstein Registry Number" is_a: CHEBI:27082 [Term] id: CHEBI:45733 name: (5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside is_a: CHEBI:24407 [Term] id: CHEBI:35319 name: O-glycosylglycosides synonym: "O-glycosylglycoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:19946 name: xylosylglycosides synonym: "xylosylglycoside" RELATED [ChEBI:] is_a: CHEBI:35319 [Term] id: CHEBI:27351 name: xylosylgalactosides synonym: "xylosylgalactoside" RELATED [ChEBI:] is_a: CHEBI:19946 [Term] id: CHEBI:28321 name: flavonol 3-O-D-xylosyl-D-galactoside alt_id: CHEBI:24047 alt_id: CHEBI:5081 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-D-xylosylgalactoside" RELATED [KEGG COMPOUND:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(OC[C@H]2OC(OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04193 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:27351 [Term] id: CHEBI:27352 name: xylosylglucosides synonym: "xylosylglucoside" RELATED [ChEBI:] is_a: CHEBI:19946 [Term] id: CHEBI:27687 name: flavonol 3-O-D-xylosyl-D-glucoside alt_id: CHEBI:5082 alt_id: CHEBI:24048 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-D-xylosylglucoside" RELATED [KEGG COMPOUND:] synonym: "C26H28O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(OC[C@H]2OC(OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04068 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:5078 is_a: CHEBI:27352 [Term] id: CHEBI:26548 name: rhamnosylglucosides synonym: "rhamnosylglucoside" RELATED [ChEBI:] is_a: CHEBI:35319 [Term] id: CHEBI:17952 name: flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside] alt_id: CHEBI:24050 alt_id: CHEBI:5084 alt_id: CHEBI:14266 synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]" EXACT [KEGG COMPOUND:] synonym: "flavonol 3-O-[beta-L-rhamnosyl-(1->6)-beta-D-glucoside]" EXACT [IntEnz:] synonym: "C27H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O12/c1-12-17(28)20(31)22(33)26(36-12)35-11-16-19(30)21(32)23(34)27(38-16)39-25-18(29)14-9-5-6-10-15(14)37-24(25)13-7-3-2-4-8-13/h2-10,12,16-17,19-23,26-28,30-34H,11H2,1H3/t12-,16+,17-,19+,20+,21-,22+,23+,26+,27-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04194 "KEGG COMPOUND" is_a: CHEBI:26548 [Term] id: CHEBI:26587 name: rutinosides synonym: "rutinoside" RELATED [ChEBI:] is_a: CHEBI:26548 [Term] id: CHEBI:28709 name: eriocitrin alt_id: CHEBI:4831 alt_id: CHEBI:23944 synonym: "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Eriodictioside" RELATED [ChemIDplus:] synonym: "Eriocitrin" EXACT [KEGG COMPOUND:] synonym: "Eriodictyol 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "C27H32O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1304401 "Beilstein Registry Number" xref: ChemIDplus:13463-28-0 "CAS Registry Number" xref: KEGG COMPOUND:13463-28-0 "CAS Registry Number" xref: KEGG COMPOUND:C09732 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28412 is_a: CHEBI:26587 [Term] id: CHEBI:28775 name: hesperidin alt_id: CHEBI:5682 alt_id: CHEBI:24530 synonym: "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(--)-hesperidin" RELATED [ChemIDplus:] synonym: "Cirantin" RELATED [ChemIDplus:] synonym: "Hesperidoside" RELATED [ChemIDplus:] synonym: "Ciratin" RELATED [KEGG COMPOUND:] synonym: "Hesperetin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Hesperidin" EXACT [KEGG COMPOUND:] synonym: "C28H34O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:520-26-3 "CAS Registry Number" xref: Beilstein:75140 "Beilstein Registry Number" xref: KEGG COMPOUND:520-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C09755 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28230 is_a: CHEBI:26587 is_a: CHEBI:25435 [Term] id: CHEBI:28705 name: narirutin alt_id: CHEBI:7486 alt_id: CHEBI:25489 synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Isonaringenin" RELATED [ChemIDplus:] synonym: "Isonaringin" RELATED [ChemIDplus:] synonym: "Naringenin 7-O-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Narirutin" EXACT [KEGG COMPOUND:] synonym: "C27H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1361182 "Beilstein Registry Number" xref: ChemIDplus:14259-46-2 "CAS Registry Number" xref: KEGG COMPOUND:14259-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C09793 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:26587 [Term] id: CHEBI:28402 name: quercetin 3-(2G-xylosylrutinoside) alt_id: CHEBI:26477 alt_id: CHEBI:8701 is_a: CHEBI:26587 [Term] id: CHEBI:28527 name: rutin alt_id: CHEBI:8923 alt_id: CHEBI:45398 alt_id: CHEBI:26585 synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Rhamnoglucosylquercetin" RELATED [ChemIDplus:] synonym: "3-Rutinosyl quercetin" RELATED [ChemIDplus:] synonym: "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "Phytomelin" RELATED [KEGG COMPOUND:] synonym: "Quercetin-3-rutinoside" RELATED [KEGG COMPOUND:] synonym: "Rutin" EXACT [KEGG COMPOUND:] synonym: "Rutoside" RELATED [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:75455 "Beilstein Registry Number" xref: KEGG DRUG:D00190 "KEGG DRUG" xref: KEGG COMPOUND:153-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C05625 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16243 is_a: CHEBI:26587 [Term] id: CHEBI:27831 name: scillaren A alt_id: CHEBI:9051 alt_id: CHEBI:26608 synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide" RELATED [ChEBI:] synonym: "Glucoproscillaridin A" RELATED [ChEBI:] synonym: "Transvaalin" RELATED [ChemIDplus:] synonym: "Scillaren A" EXACT [KEGG COMPOUND:] synonym: "Scillarenin 3-O-glucosylrhamnoside" RELATED [KEGG COMPOUND:] synonym: "C36H52O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)C7=COC(=O)C=C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:124-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C08879 "KEGG COMPOUND" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:38248 [Term] id: CHEBI:2621 name: amaranthin synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaranthin" EXACT [KEGG COMPOUND:] synonym: "Amaranthin betacyanin" RELATED [ChemIDplus:] synonym: "Amarantin" RELATED [ChemIDplus:] synonym: "C30H34N2O19" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CN1[C@@H](Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C(O)[C@H](O)C4O)C(O)=O)c(O)cc12)C(O)=O)C5=CC(=N[C@@H](C5)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t12-,14-,17+,18+,19-,20-,21?,22?,23-,24+,29-,30+/m0/s1/f/h40,42,44,46H" RELATED InChI [ChEBI:] xref: ChemIDplus:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:15167-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C08537 "KEGG COMPOUND" is_a: CHEBI:35319 relationship: has_functional_parent CHEBI:3079 [Term] id: CHEBI:43761 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-methyl-alpha-D-maltoside is_a: CHEBI:35319 is_a: CHEBI:48590 is_a: CHEBI:24983 [Term] id: CHEBI:43712 name: (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl alpha-D-maltoside is_a: CHEBI:24983 is_a: CHEBI:35319 is_a: CHEBI:48590 [Term] id: CHEBI:38091 name: spirostanyl glycosides synonym: "spirostanyl glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:27729 name: digitonin alt_id: CHEBI:4548 alt_id: CHEBI:23727 synonym: "(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitin" RELATED [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6(CC[C@@H](C)CO6)O[C@@]5([H])[C@@H](O)[C@@]34[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:11024-24-1 "CAS Registry Number" xref: Beilstein:78654 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28431 is_a: CHEBI:38091 [Term] id: CHEBI:9630 name: tomatine synonym: "(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" RELATED [ChemIDplus:] synonym: "alpha-tomatine" RELATED [ChemIDplus:] synonym: "A''-Tomatidine" RELATED [ChemIDplus:] synonym: "Tomatine" EXACT [KEGG COMPOUND:] synonym: "lycopersicin" RELATED [ChemIDplus:] synonym: "C50H83NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@@]6(CC[C@H](C)CN6)[C@@H](C)[C@]45[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:17406-45-0 "CAS Registry Number" xref: KEGG COMPOUND:17406-45-0 "CAS Registry Number" xref: Beilstein:78250 "Beilstein Registry Number" xref: KEGG COMPOUND:C10827 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:9629 is_a: CHEBI:38091 [Term] id: CHEBI:47779 name: aminoglycosides is_a: CHEBI:24400 [Term] id: CHEBI:22507 name: aminoglycoside antibiotic synonym: "aminoglycoside antibiotics" RELATED [ChEBI:] is_a: CHEBI:23007 is_a: CHEBI:47779 [Term] id: CHEBI:41977 name: daunorubicin alt_id: CHEBI:4330 alt_id: CHEBI:41970 alt_id: CHEBI:23560 synonym: "daunorubicin" RELATED INN [ChemIDplus:] synonym: "daunorubicinum" RELATED INN [ChemIDplus:] synonym: "(+)-daunomycin" RELATED [ChemIDplus:] synonym: "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione" RELATED [ChemIDplus:] synonym: "Daunomycin" RELATED [KEGG COMPOUND:] synonym: "Daunorubicin" EXACT [KEGG COMPOUND:] synonym: "acetyladriamycin" RELATED [ChemIDplus:] synonym: "leukaemomycin C" RELATED [ChemIDplus:] synonym: "DAUNOMYCIN" RELATED [MSDchem:] synonym: "C27H29NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1445583 "Beilstein Registry Number" xref: ChemIDplus:20830-81-3 "CAS Registry Number" xref: KEGG COMPOUND:20830-81-3 "CAS Registry Number" xref: KEGG COMPOUND:C01907 "KEGG COMPOUND" xref: MSDchem:DM1 "MSDchem" is_a: CHEBI:48120 relationship: has_parent_hydride CHEBI:32600 is_a: CHEBI:22507 [Term] id: CHEBI:43670 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[2-O-\{2-[(3-aminopropyl)amino]ethyl\}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside is_a: CHEBI:47779 [Term] id: CHEBI:43466 name: (1R,2R,3S,4R,6S)-4,6-diamino-2-\{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-\{[(3R)-piperidin-3-ylmethyl]amino\}ethyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside is_a: CHEBI:47779 [Term] id: CHEBI:50018 name: glycosyloxyflavones synonym: "glycosyloxyflavone" RELATED [ChEBI:] is_a: CHEBI:24043 is_a: CHEBI:24400 [Term] id: CHEBI:18200 name: isoscoparin alt_id: CHEBI:6057 alt_id: CHEBI:24924 alt_id: CHEBI:14480 synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Chrysoeriol 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Isoscoparin" EXACT [KEGG COMPOUND:] synonym: "isoscoparin" EXACT [IntEnz:] synonym: "C22H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=CC=C1O)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:20013-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C10096 "KEGG COMPOUND" is_a: CHEBI:50018 is_a: CHEBI:27116 is_a: CHEBI:25401 [Term] id: CHEBI:50021 name: anthemis glycosides def: "Glycosides occurring within the genus Anthemis L., the second largest genus in Compositae." [] synonym: "anthemis glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:2748 name: anthemis glycoside B synonym: "Anthemis glycoside B" EXACT [KEGG COMPOUND:] synonym: "[6-O-(4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H41NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=CC=C(\\C=C\\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](OC(C#N)C5=CC=CC=C5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19?,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:89354-49-4 "CAS Registry Number" xref: KEGG COMPOUND:89354-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08327 "KEGG COMPOUND" is_a: CHEBI:50021 [Term] id: CHEBI:2747 name: anthemis glycoside A synonym: "Anthemis glycoside A" EXACT [KEGG COMPOUND:] synonym: "phenyl[6-O-(4-O-{(2E)-3-[4-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C39H49NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC=C(\\C=C\\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](OC(C#N)C6=CC=CC=C6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21?,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:89354-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C08326 "KEGG COMPOUND" is_a: CHEBI:50021 [Term] id: CHEBI:50274 name: secoiridoid glycosides synonym: "secoiridoid glycoside" RELATED [ChEBI:] is_a: CHEBI:24400 [Term] id: CHEBI:2622 name: amarogentin synonym: "(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Amarogentin" EXACT [KEGG COMPOUND:] synonym: "C29H30O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C4=C(C=C(O)C=C4O)C5=CC=CC(O)=C5)[C@@H]2C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:21018-84-8 "CAS Registry Number" xref: KEGG COMPOUND:21018-84-8 "CAS Registry Number" xref: Beilstein:74677 "Beilstein Registry Number" xref: KEGG COMPOUND:C09767 "KEGG COMPOUND" is_a: CHEBI:50274 is_a: CHEBI:50276 [Term] id: CHEBI:25679 name: oligosaccharides def: "Compounds in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." [] is_a: CHEBI:23008 [Term] id: CHEBI:16916 name: oligosaccharide phosphates alt_id: CHEBI:7760 alt_id: CHEBI:25677 alt_id: CHEBI:14693 synonym: "oligosaccharide phosphate" RELATED [IntEnz:] is_a: CHEBI:25679 is_a: CHEBI:26816 [Term] id: CHEBI:26186 name: polyprenyl phospho oligosaccharides is_a: CHEBI:26187 is_a: CHEBI:16916 [Term] id: CHEBI:15926 name: dolichyl diphosphooligosaccharides alt_id: CHEBI:4692 alt_id: CHEBI:25678 alt_id: CHEBI:14198 alt_id: CHEBI:14694 alt_id: CHEBI:23882 is_a: CHEBI:26186 [Term] id: CHEBI:23102 name: chitobiosyldiphosphodolichols is_a: CHEBI:23875 is_a: CHEBI:37531 is_a: CHEBI:15926 relationship: has_functional_parent CHEBI:28681 [Term] id: CHEBI:18341 name: diacetylchitobiosyldiphosphodolichols alt_id: CHEBI:21446 alt_id: CHEBI:23659 alt_id: CHEBI:13963 alt_id: CHEBI:7069 is_a: CHEBI:23102 [Term] id: CHEBI:458 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:12427 name: N,N'-diacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:10248 name: alpha-D-glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:18824 name: (alpha-D-glucosyl)2-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:18825 name: (alpha-D-glucosyl)3-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:28049 name: (alpha-D-mannosyl)2-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:460 alt_id: CHEBI:18826 is_a: CHEBI:18341 [Term] id: CHEBI:37632 name: (alpha-D-mannosyl)3-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18827 alt_id: CHEBI:461 is_a: CHEBI:18341 [Term] id: CHEBI:37633 name: (alpha-D-mannosyl)4-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:462 alt_id: CHEBI:18828 is_a: CHEBI:18341 [Term] id: CHEBI:37634 name: (alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18829 alt_id: CHEBI:463 is_a: CHEBI:18341 [Term] id: CHEBI:37635 name: (alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18830 alt_id: CHEBI:464 is_a: CHEBI:18341 [Term] id: CHEBI:37636 name: (alpha-D-mannosyl)7-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:465 alt_id: CHEBI:18831 is_a: CHEBI:18341 [Term] id: CHEBI:37637 name: (alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:466 alt_id: CHEBI:18832 is_a: CHEBI:18341 [Term] id: CHEBI:37638 name: (alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:18833 alt_id: CHEBI:467 is_a: CHEBI:18341 [Term] id: CHEBI:22392 name: alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is_a: CHEBI:18341 [Term] id: CHEBI:28067 name: alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:22408 alt_id: CHEBI:10265 is_a: CHEBI:18341 [Term] id: CHEBI:27896 name: alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:10266 alt_id: CHEBI:22409 is_a: CHEBI:18341 [Term] id: CHEBI:18396 name: beta-1,4-D-mannosyldiacetylchitobiosyldiphosphodolichol alt_id: CHEBI:12347 alt_id: CHEBI:10408 alt_id: CHEBI:22809 is_a: CHEBI:18341 [Term] id: CHEBI:21165 name: GDP-alpha-D-mannosylchitobiosyldiphosphodolichols is_a: CHEBI:35244 is_a: CHEBI:23102 [Term] id: CHEBI:27720 name: tris(phosphoglyceryl)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18838 alt_id: CHEBI:294 is_a: CHEBI:26186 [Term] id: CHEBI:27738 name: tris(phosphoglyceryl)n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18839 alt_id: CHEBI:295 is_a: CHEBI:26186 [Term] id: CHEBI:28467 name: tris[glycosyl(phosphoglyceryl)]n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:18840 alt_id: CHEBI:296 is_a: CHEBI:26186 [Term] id: CHEBI:15696 name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:10401 alt_id: CHEBI:12376 alt_id: CHEBI:22799 is_a: CHEBI:26186 [Term] id: CHEBI:16073 name: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:7185 alt_id: CHEBI:12553 alt_id: CHEBI:21598 is_a: CHEBI:26186 [Term] id: CHEBI:27194 name: undecaprenyldiphospho-N-acetylmuramoyl peptides is_a: CHEBI:24396 is_a: CHEBI:26186 [Term] id: CHEBI:28407 name: (N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenols alt_id: CHEBI:18636 alt_id: CHEBI:287 is_a: CHEBI:27194 [Term] id: CHEBI:10151 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]n is_a: CHEBI:28407 [Term] id: CHEBI:37790 name: undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine]n alt_id: CHEBI:13524 alt_id: CHEBI:13523 alt_id: CHEBI:10152 is_a: CHEBI:28407 [Term] id: CHEBI:27523 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9865 alt_id: CHEBI:27195 is_a: CHEBI:27194 [Term] id: CHEBI:28267 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9866 alt_id: CHEBI:27196 is_a: CHEBI:27194 [Term] id: CHEBI:28760 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2-amino-6-(glycyl)5aminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27197 alt_id: CHEBI:9867 is_a: CHEBI:27194 [Term] id: CHEBI:27536 name: undecaprenyldiphospho-N-acetyl-(N-acetyl-D-glucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:9868 alt_id: CHEBI:27198 alt_id: CHEBI:22688 alt_id: CHEBI:13871 is_a: CHEBI:27194 [Term] id: CHEBI:27745 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9869 alt_id: CHEBI:27199 is_a: CHEBI:27194 [Term] id: CHEBI:28138 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:9870 alt_id: CHEBI:27200 is_a: CHEBI:27194 [Term] id: CHEBI:27457 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:27201 alt_id: CHEBI:9871 is_a: CHEBI:27194 [Term] id: CHEBI:27811 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9872 alt_id: CHEBI:27202 is_a: CHEBI:27194 [Term] id: CHEBI:27692 name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:9873 alt_id: CHEBI:27203 alt_id: CHEBI:13343 is_a: CHEBI:27194 [Term] id: CHEBI:28274 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:21616 alt_id: CHEBI:9874 alt_id: CHEBI:27204 is_a: CHEBI:27194 [Term] id: CHEBI:28214 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine alt_id: CHEBI:27205 alt_id: CHEBI:9875 is_a: CHEBI:27194 [Term] id: CHEBI:37738 name: undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine alt_id: CHEBI:28916 alt_id: CHEBI:13387 alt_id: CHEBI:13386 alt_id: CHEBI:27206 alt_id: CHEBI:7026 is_a: CHEBI:27194 [Term] id: CHEBI:23104 name: chitooligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:21657 name: N-acyl chitooligosaccharides is_a: CHEBI:23104 is_a: CHEBI:25573 [Term] id: CHEBI:23448 name: cyclic oligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:23456 name: cyclodextrins is_a: CHEBI:23448 [Term] id: CHEBI:40585 name: alpha-cyclodextrin alt_id: CHEBI:33103 alt_id: CHEBI:23489 alt_id: CHEBI:40581 synonym: "alpha-CD" RELATED [ChEBI:] synonym: "alpha-cyclodextrin" EXACT [IUPAC:] synonym: "Alfadex" RELATED [ChemIDplus:] synonym: "cyclohexaamylose" RELATED [NIST Chemistry WebBook:] synonym: "cyclomaltohexaose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)" RELATED [MSDchem:] synonym: "C36H60O30" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10016-20-3 "CAS Registry Number" xref: NIST Chemistry WebBook:10016-20-3 "CAS Registry Number" xref: Beilstein:1678944 "Beilstein Registry Number" xref: Gmelin:35257 "Gmelin Registry Number" xref: Beilstein:79627 "Beilstein Registry Number" xref: MSDchem:ACX "MSDchem" is_a: CHEBI:23456 [Term] id: CHEBI:24151 name: galactooligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:24268 name: glucooligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:17593 name: (1->4)-alpha-D-glucooligosaccharides alt_id: CHEBI:543 alt_id: CHEBI:11169 alt_id: CHEBI:18926 is_a: CHEBI:24268 [Term] id: CHEBI:28144 name: [alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharides alt_id: CHEBI:18948 alt_id: CHEBI:557 is_a: CHEBI:17593 [Term] id: CHEBI:35371 name: lipooligosaccharides alt_id: CHEBI:25053 alt_id: CHEBI:25060 is_a: CHEBI:25679 [Term] id: CHEBI:25051 name: lipid As is_a: CHEBI:35371 is_a: CHEBI:24397 [Term] id: CHEBI:18380 name: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate alt_id: CHEBI:862 alt_id: CHEBI:11415 alt_id: CHEBI:19293 alt_id: CHEBI:11414 synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "lipid A-disaccharide-1-P" RELATED [LIPID MAPS:] synonym: "lipid A-disaccharide-1-phosphate" RELATED [LIPID MAPS:] synonym: "2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid A disaccharide" RELATED [KEGG COMPOUND:] synonym: "2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-(1->6)-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [IntEnz:] synonym: "C68H129N2O20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/f/h69-70,82-83H" RELATED InChI [ChEBI:] xref: Beilstein:4648351 "Beilstein Registry Number" xref: KEGG COMPOUND:C04932 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040002 "LIPID MAPS instance" is_a: CHEBI:25051 [Term] id: CHEBI:28022 name: 3-Deoxy-D-manno-octulosono-lipid(A) alt_id: CHEBI:20008 alt_id: CHEBI:1495 is_a: CHEBI:18380 [Term] id: CHEBI:29056 name: lipid IVa alt_id: CHEBI:11407 alt_id: CHEBI:19292 alt_id: CHEBI:863 alt_id: CHEBI:19294 synonym: "2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid A disaccharide bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid IV(A)" RELATED [KEGG COMPOUND:] synonym: "C68H130N2O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1/f/h69-70,81-82,84-85H" RELATED InChI [ChEBI:] xref: Beilstein:4648798 "Beilstein Registry Number" xref: KEGG COMPOUND:C04919 "KEGG COMPOUND" xref: LIPID MAPS:LMSL01040001 "LIPID MAPS instance" is_a: CHEBI:25051 [Term] id: CHEBI:27439 name: 3-deoxy-D-manno-octulosonyl-lipid IV(A) alt_id: CHEBI:1496 alt_id: CHEBI:20009 is_a: CHEBI:25051 [Term] id: CHEBI:27963 name: Kdo2-lipid A alt_id: CHEBI:4476 alt_id: CHEBI:23656 synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Di[3-deoxy-D-manno-octulosonyl]-lipid A" RELATED [KEGG COMPOUND:] synonym: "KDO2-lipid (A)" RELATED [KEGG COMPOUND:] synonym: "C110H202N2O39P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]4O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1/f/h111-112,129,131,133-134,136-137H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMSL02000001 "LIPID MAPS instance" xref: KEGG COMPOUND:C06026 "KEGG COMPOUND" xref: Beilstein:8896076 "Beilstein Registry Number" is_a: CHEBI:25051 relationship: has_functional_parent CHEBI:47040 [Term] id: CHEBI:47762 name: phosphoethanolamine-Kdo2-lipid A synonym: "[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]4O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]3OP(O)(O)=O)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1/f/h114-115,131,133,135-136,138-139,141H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:27963 [Term] id: CHEBI:28526 name: di(3-deoxy-D-manno-octulosonyl)-lipid IV(A) alt_id: CHEBI:23657 alt_id: CHEBI:4477 is_a: CHEBI:25051 [Term] id: CHEBI:27422 name: lauroyl-KDO2-lipid IV(A) alt_id: CHEBI:6393 alt_id: CHEBI:25015 is_a: CHEBI:25051 [Term] id: CHEBI:34723 name: diphospho heptaacyl lipid A is_a: CHEBI:25051 [Term] id: CHEBI:34724 name: diphospho hexaacyl lipid A is_a: CHEBI:25051 [Term] id: CHEBI:46692 name: eritoran tetrasodium synonym: "E5564" RELATED [KEGG DRUG:] synonym: "tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H126N2O19P2.4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1/fC66H122N2O19P2.4Na/h67-68H;;;;/q-4;4m" RELATED InChI [ChEBI:] xref: ChemIDplus:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:185954-98-7 "CAS Registry Number" xref: KEGG DRUG:D04043 "KEGG DRUG" is_a: CHEBI:25051 is_a: CHEBI:38700 [Term] id: CHEBI:47040 name: lipid A def: "The glycolipid moiety of bacterial lipopolysaccharide." [] synonym: "2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C94H178N2O25P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1/f/h95-96,107-108,110-111H" RELATED InChI [ChEBI:] xref: Beilstein:4305149 "Beilstein Registry Number" is_a: CHEBI:25051 [Term] id: CHEBI:47763 name: beta-L-Ara4N-lipid A synonym: "4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "EV3" RELATED [ChEBI:] synonym: "C99H187N3O28P2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)O[C@H]3OC[C@H](N)[C@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1/f/h101-102,115-116,118H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:47040 relationship: has_functional_parent CHEBI:46993 [Term] id: CHEBI:25174 name: mannooligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:18913 name: (1->3)-alpha-D-mannooligosaccharides is_a: CHEBI:25174 [Term] id: CHEBI:29111 name: alpha-D-mannosyl-(1->3)-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose alt_id: CHEBI:11163 alt_id: CHEBI:524 alt_id: CHEBI:18910 synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C32H55NO26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H55NO26/c1-8(40)33-15-22(48)18(44)11(4-36)52-29(15)59-28-26(57-30-25(51)23(49)19(45)12(5-37)53-30)21(47)14(7-39)56-32(28)58-27-24(50)20(46)13(6-38)55-31(27)54-10(3-35)17(43)16(42)9(41)2-34/h3,9-32,34,36-39,41-51H,2,4-7H2,1H3,(H,33,40)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29-,30-,31+,32-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04923 "KEGG COMPOUND" is_a: CHEBI:22485 is_a: CHEBI:50126 is_a: CHEBI:18913 [Term] id: CHEBI:18911 name: alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose is_a: CHEBI:18913 is_a: CHEBI:50126 [Term] id: CHEBI:18949 name: (1->6)-alpha-D-mannooligosaccharides is_a: CHEBI:25174 [Term] id: CHEBI:21180 name: Glc3Man9(GlcNAc)2 is_a: CHEBI:25174 is_a: CHEBI:22485 [Term] id: CHEBI:27414 name: GlcMan9(GlcNAc)2 alt_id: CHEBI:5378 alt_id: CHEBI:21181 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:28382 name: Man5(GlcNAc)3 alt_id: CHEBI:21433 alt_id: CHEBI:6677 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:28405 name: Man9(GlcNAc)2 alt_id: CHEBI:6678 alt_id: CHEBI:21434 is_a: CHEBI:22485 is_a: CHEBI:25174 [Term] id: CHEBI:22407 name: alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-R is_a: CHEBI:25174 is_a: CHEBI:22485 [Term] id: CHEBI:25671 name: oligoglycosylglucoses is_a: CHEBI:25679 [Term] id: CHEBI:22483 name: amino oligosaccharides is_a: CHEBI:25679 [Term] id: CHEBI:22484 name: galactosamine oligosaccharides is_a: CHEBI:22483 [Term] id: CHEBI:16655 name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine alt_id: CHEBI:11982 alt_id: CHEBI:1823 alt_id: CHEBI:20358 synonym: "2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [IntEnz:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" RELATED [ChEBI:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13u,14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01310 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22484 [Term] id: CHEBI:22782 name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine is_a: CHEBI:22484 is_a: CHEBI:22480 [Term] id: CHEBI:22784 name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine is_a: CHEBI:22782 [Term] id: CHEBI:27716 name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-galactosamine alt_id: CHEBI:10382 alt_id: CHEBI:22773 is_a: CHEBI:22782 [Term] id: CHEBI:18113 name: D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine alt_id: CHEBI:4147 alt_id: CHEBI:12945 alt_id: CHEBI:20968 synonym: "2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosyl-3-N-acetyl-beta-D-galactosamine" RELATED [KEGG COMPOUND:] synonym: "D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine" EXACT [IntEnz:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14u/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04610 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22484 [Term] id: CHEBI:35930 name: N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose synonym: "2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal" RELATED [JCBN:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@]([H])(O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)/t6-,8-,9-,10+,11-,12+,13+,14+,15-,16+,17-,18-,19-,20-/m1/s1/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:27150 is_a: CHEBI:22484 [Term] id: CHEBI:22485 name: glucosamine oligosaccharides is_a: CHEBI:22483 [Term] id: CHEBI:16126 name: 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine alt_id: CHEBI:19931 alt_id: CHEBI:11724 alt_id: CHEBI:1429 synonym: "3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [ChEBI:] synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [IntEnz:] synonym: "3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C14H21NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1/f/h15,21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04794 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22485 [Term] id: CHEBI:18217 name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine alt_id: CHEBI:10236 alt_id: CHEBI:12311 alt_id: CHEBI:22379 synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc" RELATED [JCBN:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [IntEnz:] synonym: "C20H35NO16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18u,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04847 "KEGG COMPOUND" is_a: CHEBI:27150 is_a: CHEBI:22485 [Term] id: CHEBI:17725 name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine alt_id: CHEBI:22434 alt_id: CHEBI:10312 alt_id: CHEBI:12300 is_a: CHEBI:27150 is_a: CHEBI:22485 [Term] id: CHEBI:30248 name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc alt_id: CHEBI:12348 alt_id: CHEBI:22771 alt_id: CHEBI:22759 alt_id: CHEBI:10379 synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" EXACT [IntEnz:] synonym: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI:] synonym: "Lacto-N-tetraose" RELATED [KEGG COMPOUND:] synonym: "C26H45NO21" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23u,24+,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06371 "KEGG COMPOUND" is_a: CHEBI:50126 is_a: CHEBI:22485 [Term] id: CHEBI:27707 name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine alt_id: CHEBI:22758 alt_id: CHEBI:12353 alt_id: CHEBI:12349 alt_id: CHEBI:10378 synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine" EXACT [IntEnz:] synonym: "beta-D-Gal-(1->3)-D-GlcNAc" RELATED [JCBN:] synonym: "Lacto-N-biose" RELATED [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:1356092 "Beilstein Registry Number" xref: KEGG COMPOUND:C06372 "KEGG COMPOUND" is_a: CHEBI:22480 is_a: CHEBI:22485 [Term] id: CHEBI:16153 name: N-acetyllactosamine alt_id: CHEBI:12366 alt_id: CHEBI:12368 alt_id: CHEBI:7208 alt_id: CHEBI:22786 alt_id: CHEBI:12470 alt_id: CHEBI:21614 synonym: "LacNAc" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyllactosamine" EXACT [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C14H25NO11" RELATED FORMULA [ChEBI:] synonym: "C14H25NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:32181-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C00611 "KEGG COMPOUND" is_a: CHEBI:22485 is_a: CHEBI:25002 [Term] id: CHEBI:32985 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:7388 alt_id: CHEBI:12646 synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C59H98N6O42" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H]3O[C@@H]8O[C@H](CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00179 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:32984 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:12645 alt_id: CHEBI:7390 synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}asparagine" RELATED [IntEnz:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00016 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:32983 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:12644 alt_id: CHEBI:7391 synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C60H100N6O42" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00178 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:32982 name: N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine alt_id: CHEBI:7389 alt_id: CHEBI:12643 synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H90N6O38" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00015 "KEGG GLYCAN" is_a: CHEBI:49236 is_a: CHEBI:22485 relationship: has_functional_parent CHEBI:17196 [Term] id: CHEBI:36233 name: disaccharides alt_id: CHEBI:4654 alt_id: CHEBI:23844 def: "Compounds in which two monosaccharides are joined by a glycosidic bond." [] synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "Disaccharide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01911 "KEGG COMPOUND" is_a: CHEBI:16646 is_a: CHEBI:25679 [Term] id: CHEBI:25441 name: mycothiols is_a: CHEBI:36233 is_a: CHEBI:33261 [Term] id: CHEBI:16768 name: mycothiol alt_id: CHEBI:7040 alt_id: CHEBI:25440 alt_id: CHEBI:14626 synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" RELATED [IUBMB:] synonym: "1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "Mycothiol" EXACT [KEGG COMPOUND:] synonym: "1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "1-D-myo-inositol-2-(N-acetyl-S-((3,7,8-trimethyl-4,6-dioxo-1,5-diazabicyclo(3.3.0)octa-2,7-dien-2-yl)methyl)-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "mycothiol" EXACT [IntEnz:] synonym: "C17H30N2O12S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1/f/h18-19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06717 "KEGG COMPOUND" xref: Beilstein:9308053 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25441 [Term] id: CHEBI:15735 name: S-formylmycothiol alt_id: CHEBI:22045 alt_id: CHEBI:12765 alt_id: CHEBI:8957 synonym: "(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-formyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-O-[2-(N-acetyl-S-formyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol" RELATED [IUPAC:] synonym: "S-formylmycothiol" EXACT [IntEnz:] synonym: "S-Formylmycothiol" EXACT [KEGG COMPOUND:] synonym: "C18H30N2O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1/f/h19-20H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06718 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16768 [Term] id: CHEBI:23843 name: disaccharide phosphates is_a: CHEBI:26816 is_a: CHEBI:36233 [Term] id: CHEBI:25004 name: lactose phosphates is_a: CHEBI:23843 [Term] id: CHEBI:28339 name: lactose 6-phosphate alt_id: CHEBI:25003 alt_id: CHEBI:6354 relationship: has_functional_parent CHEBI:17716 is_a: CHEBI:25004 [Term] id: CHEBI:25143 name: maltose phosphates is_a: CHEBI:23843 [Term] id: CHEBI:15703 name: maltose 6'-phosphate alt_id: CHEBI:14569 alt_id: CHEBI:25142 alt_id: CHEBI:6669 alt_id: CHEBI:6670 synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "maltose 6'-phosphate" EXACT [IntEnz:] synonym: "Maltose 6'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02995 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17306 is_a: CHEBI:25143 [Term] id: CHEBI:17888 name: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose alt_id: CHEBI:12230 alt_id: CHEBI:20755 synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-D-glucopyranose" RELATED [IUPAC:] synonym: "6'-O-phosphonocellobiose" RELATED [ChEBI:] synonym: "6'-phosphocellobiose" RELATED [ChEBI:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "cellobiose monophosphate" RELATED [ChEBI:] synonym: "6-phospho-beta-D-glucoside-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "6-phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [ChEBI:] synonym: "C12H23O14P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] xref: Beilstein:10613051 "Beilstein Registry Number" is_a: CHEBI:23843 relationship: has_functional_parent CHEBI:17057 [Term] id: CHEBI:2233 name: 6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose synonym: "4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-beta-D-glucosyl-(1,4)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C12H23O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1/f/h20-21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04534 "KEGG COMPOUND" is_a: CHEBI:17888 relationship: has_functional_parent CHEBI:36217 [Term] id: CHEBI:27084 name: trehalose phosphates is_a: CHEBI:23843 [Term] id: CHEBI:24405 name: glycosylglucoses is_a: CHEBI:36233 [Term] id: CHEBI:28784 name: primeverose alt_id: CHEBI:2224 alt_id: CHEBI:20687 synonym: "6-O-beta-D-xylopyranosyl-D-glucose" RELATED [JCBN:] synonym: "beta-D-Xylp-(1->6)-D-Glc" RELATED [JCBN:] synonym: "6-O-beta-D-Xylopyranosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "beta-D-xylopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Primeverose" EXACT [KEGG COMPOUND:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26531-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C08245 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:27522 name: rutinose alt_id: CHEBI:8924 alt_id: CHEBI:26586 synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose" RELATED [IUPAC:] synonym: "6-O-alpha-L-rhamnopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Rutinose" EXACT [KEGG COMPOUND:] synonym: "C12H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:90-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C08247 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:17057 name: cellobiose alt_id: CHEBI:23061 alt_id: CHEBI:3522 alt_id: CHEBI:13952 synonym: "4-(beta-D-glucosido)-D-glucose" RELATED [ChemIDplus:] synonym: "4-O-beta-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "4-beta-D-glucopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "D-(+)-cellobiose" RELATED [ChemIDplus:] synonym: "D-cellobiose" RELATED [ChemIDplus:] synonym: "D-glucosyl-beta-(1-4)-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "cellose" RELATED [ChemIDplus:] synonym: "1-beta-D-Glucopyranosyl-4-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Cellobiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292744 "Beilstein Registry Number" xref: ChemIDplus:528-50-7 "CAS Registry Number" xref: NIST Chemistry WebBook:528-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C00185 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:28676 name: alpha-cellobiose alt_id: CHEBI:10218 alt_id: CHEBI:22448 synonym: "4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "alpha-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06421 "KEGG COMPOUND" xref: Beilstein:1292751 "Beilstein Registry Number" is_a: CHEBI:17057 [Term] id: CHEBI:36217 name: beta-cellobiose alt_id: CHEBI:10358 alt_id: CHEBI:35462 alt_id: CHEBI:22836 alt_id: CHEBI:41353 synonym: "4-O-beta-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "beta-Cellobiose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CELLOBIOSE" RELATED [MSDchem:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06422 "KEGG COMPOUND" xref: Gmelin:1149290 "Gmelin Registry Number" xref: Beilstein:90840 "Beilstein Registry Number" xref: MSDchem:CBI "MSDchem" is_a: CHEBI:17057 [Term] id: CHEBI:28053 name: melibiose alt_id: CHEBI:20943 alt_id: CHEBI:6733 alt_id: CHEBI:25182 synonym: "6-O-alpha-D-galactopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:] synonym: "D-Melibiose" RELATED [ChemIDplus:] synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gal-alpha1->6D-Glucose" RELATED [KEGG COMPOUND:] synonym: "Melibiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:585-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C05402 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:17446 name: 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine alt_id: CHEBI:11755 alt_id: CHEBI:1479 alt_id: CHEBI:19945 synonym: "2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine" EXACT [IntEnz:] synonym: "3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C12H21NO17S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1/f/h18,21,24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04674 "KEGG COMPOUND" is_a: CHEBI:37878 is_a: CHEBI:21794 is_a: CHEBI:24405 is_a: CHEBI:22480 [Term] id: CHEBI:17306 name: maltose alt_id: CHEBI:25144 alt_id: CHEBI:6668 alt_id: CHEBI:14568 synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "D-(+)-maltose" RELATED [ChemIDplus:] synonym: "D-maltose" RELATED [NIST Chemistry WebBook:] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-malt sugar" RELATED [NIST Chemistry WebBook:] synonym: "Cextromaltose" RELATED [NIST Chemistry WebBook:] synonym: "Malzzucker" RELATED [ChEBI:] synonym: "maltobiose" RELATED [NIST Chemistry WebBook:] synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Malt sugar" RELATED [KEGG COMPOUND:] synonym: "Maltose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292747 "Beilstein Registry Number" xref: NIST Chemistry WebBook:69-79-4 "CAS Registry Number" xref: ChemIDplus:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00208 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:13714 name: 1-O-acetylmaltose synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "6-O-acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose" RELATED [IntEnz:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24O12" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17306 [Term] id: CHEBI:2411 name: 1-O-acetyl-alpha-maltose synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-maltose" RELATED [KEGG COMPOUND:] synonym: "C14H24O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02130 "KEGG COMPOUND" is_a: CHEBI:13714 relationship: has_functional_parent CHEBI:18167 [Term] id: CHEBI:15352 name: 1-O-acetyl-beta-maltose alt_id: CHEBI:22196 synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "1-O-acetyl-beta-maltose" EXACT [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:13714 relationship: has_functional_parent CHEBI:18147 [Term] id: CHEBI:18167 name: alpha-maltose alt_id: CHEBI:10300 alt_id: CHEBI:43893 alt_id: CHEBI:12340 alt_id: CHEBI:22463 synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Malt sugar" RELATED [KEGG COMPOUND:] synonym: "alpha-Maltose" EXACT [KEGG COMPOUND:] synonym: "MALTOSE" RELATED [MSDchem:] synonym: "alpha-maltose" EXACT [IntEnz:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292753 "Beilstein Registry Number" xref: Gmelin:1485260 "Gmelin Registry Number" xref: KEGG COMPOUND:69-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00897 "KEGG COMPOUND" xref: MSDchem:MAL "MSDchem" is_a: CHEBI:17306 [Term] id: CHEBI:18147 name: beta-maltose alt_id: CHEBI:10431 alt_id: CHEBI:22848 alt_id: CHEBI:12396 synonym: "4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-Glcp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Maltose" EXACT [KEGG COMPOUND:] synonym: "beta-maltose" EXACT [IntEnz:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5758727 "Beilstein Registry Number" xref: Beilstein:90844 "Beilstein Registry Number" xref: KEGG COMPOUND:C01971 "KEGG COMPOUND" xref: Gmelin:1617409 "Gmelin Registry Number" is_a: CHEBI:17306 [Term] id: CHEBI:28066 name: gentiobiose alt_id: CHEBI:24214 alt_id: CHEBI:5318 synonym: "6-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentiobiose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11u,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:554-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C08240 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:28189 name: isomaltose alt_id: CHEBI:6026 alt_id: CHEBI:24901 synonym: "6-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Brachiose" RELATED [KEGG COMPOUND:] synonym: "Isomaltose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:499-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C00252 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:17676 name: 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid alt_id: CHEBI:11137 alt_id: CHEBI:18866 alt_id: CHEBI:511 synonym: "(beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid" EXACT [IntEnz:] synonym: "1,2-beta-D-glucuronosyl-D-glucuronate" RELATED [ChEBI:] synonym: "1,2-beta-D-Glucuronosyl-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "C12H18O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1/f/h18,20H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04354 "KEGG COMPOUND" is_a: CHEBI:33886 relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24405 [Term] id: CHEBI:18411 name: laminarabiose alt_id: CHEBI:11747 alt_id: CHEBI:6363 synonym: "3-O-(beta-D-Glucopyranosyl)-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "beta-D-glucopyranosyl-(1->3)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Laminarabiose" EXACT [ChemIDplus:] synonym: "Laminaribiose" RELATED [ChemIDplus:] synonym: "3-beta-D-Glucosyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "Laminariaceae" RELATED [KEGG COMPOUND:] synonym: "Laminaribiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:34980-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C02048 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:17716 name: lactose alt_id: CHEBI:10296 alt_id: CHEBI:27755 alt_id: CHEBI:25005 alt_id: CHEBI:22760 alt_id: CHEBI:22460 alt_id: CHEBI:14497 alt_id: CHEBI:10380 synonym: "(+)-lactose" RELATED [NIST Chemistry WebBook:] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST Chemistry WebBook:] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "D-lactose" RELATED [ChemIDplus:] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "betaD-galactopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lac" RELATED [JCBN:] synonym: "Laktobiose" RELATED [ChEBI:] synonym: "Laktose" RELATED [ChEBI:] synonym: "Milchzucker" RELATED [ChEBI:] synonym: "lactobiose" RELATED [NIST Chemistry WebBook:] synonym: "milk sugar" RELATED [NIST Chemistry WebBook:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292745 "Beilstein Registry Number" xref: ChemIDplus:63-42-3 "CAS Registry Number" xref: Gmelin:882872 "Gmelin Registry Number" xref: NIST Chemistry WebBook:63-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C06373 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:36219 name: alpha-lactose alt_id: CHEBI:6353 alt_id: CHEBI:35461 alt_id: CHEBI:43627 synonym: "4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Anhydrous lactose" RELATED [KEGG COMPOUND:] synonym: "Lactose" RELATED [KEGG COMPOUND:] synonym: "Milk sugar" RELATED [KEGG COMPOUND:] synonym: "alpha-Lactose" EXACT [KEGG COMPOUND:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "LACTOSE" RELATED [MSDchem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5758726 "Beilstein Registry Number" xref: Beilstein:90842 "Beilstein Registry Number" xref: KEGG COMPOUND:C00243 "KEGG COMPOUND" xref: MSDchem:LBT "MSDchem" is_a: CHEBI:17716 [Term] id: CHEBI:36218 name: beta-lactose alt_id: CHEBI:22846 alt_id: CHEBI:35463 alt_id: CHEBI:10428 alt_id: CHEBI:43665 synonym: "4-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [NIST Chemistry WebBook:] synonym: "beta-D-Galp-(1->4)-beta-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucose" RELATED [IUPAC:] synonym: "beta-D-Lactose" RELATED [KEGG COMPOUND:] synonym: "beta-Lactose" EXACT [KEGG COMPOUND:] synonym: "LACTOSE" RELATED [MSDchem:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:342369 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5965-66-2 "CAS Registry Number" xref: Beilstein:90841 "Beilstein Registry Number" xref: ChemIDplus:5965-66-2 "CAS Registry Number" xref: KEGG COMPOUND:5965-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01970 "KEGG COMPOUND" xref: MSDchem:LAT "MSDchem" is_a: CHEBI:17716 [Term] id: CHEBI:36229 name: allolactose synonym: "6-O-beta-D-galactopyranosyl-D-glucopyranose" RELATED [ChemIDplus:] synonym: "beta-D-Galp-(1->6)-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "allolactose" EXACT [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11u,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292777 "Beilstein Registry Number" xref: ChemIDplus:645-03-4 "CAS Registry Number" is_a: CHEBI:24405 [Term] id: CHEBI:36230 name: beta-allolactose synonym: "6-O-beta-D-galactopyranosyl-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4297671 "Beilstein Registry Number" is_a: CHEBI:36229 [Term] id: CHEBI:36231 name: alpha-allolactose synonym: "6-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->6)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36229 [Term] id: CHEBI:7570 name: nigerose synonym: "3-O-alpha-D-glucopyranosyl-D-glucose" RELATED [IUPAC:] synonym: "alpha-D-Glup-(1->3)-D-Glu" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Nigerose" EXACT [KEGG COMPOUND:] synonym: "Sakebiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:497-48-3 "CAS Registry Number" xref: KEGG COMPOUND:C01518 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:16405 name: 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose alt_id: CHEBI:12199 alt_id: CHEBI:2219 synonym: "beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose" EXACT [IntEnz:] synonym: "6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "beta-Primeverose" RELATED [KEGG COMPOUND:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11535 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:16177 name: vicianose alt_id: CHEBI:27286 alt_id: CHEBI:9975 alt_id: CHEBI:15308 synonym: "6-O-alpha-L-arabinopyranosyl-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "Vicianose" EXACT [KEGG COMPOUND:] synonym: "vicianose" EXACT [IntEnz:] synonym: "C11H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14116-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01625 "KEGG COMPOUND" is_a: CHEBI:24405 [Term] id: CHEBI:24957 name: keto-disaccharides is_a: CHEBI:36233 [Term] id: CHEBI:27571 name: 3-ketolactose alt_id: CHEBI:1567 alt_id: CHEBI:20097 is_a: CHEBI:24957 [Term] id: CHEBI:22480 name: amino disaccharides is_a: CHEBI:36233 [Term] id: CHEBI:25002 name: lactosamines is_a: CHEBI:22480 [Term] id: CHEBI:25001 name: lactosamine synonym: "2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "LacN" RELATED [JCBN:] synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](N)(C=O)[C@@]([H])(O)[C@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13000-25-4 "CAS Registry Number" is_a: CHEBI:25002 [Term] id: CHEBI:28348 name: alpha-D-galactosyl-N-acetyllactosamine alt_id: CHEBI:10238 alt_id: CHEBI:22380 is_a: CHEBI:25002 [Term] id: CHEBI:28681 name: chitobiose alt_id: CHEBI:23101 alt_id: CHEBI:3597 is_a: CHEBI:22480 [Term] id: CHEBI:35317 name: glycosylgalactoses is_a: CHEBI:36233 [Term] id: CHEBI:22423 name: alpha-L-fucosyl-(1->2)-D-galactose synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactosyl-(1->2)-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-(1,2)-D-galactose" RELATED [ChEBI:] synonym: "C12H22O10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35317 [Term] id: CHEBI:33809 name: digalacturonic acid synonym: "Digalacturonic acid" EXACT [KEGG COMPOUND:] synonym: "C12H18O13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02273 "KEGG COMPOUND" is_a: CHEBI:33808 relationship: is_conjugate_acid_of CHEBI:28737 is_a: CHEBI:35317 [Term] id: CHEBI:40583 name: alpha-D,alpha-D-digalacturonic acid alt_id: CHEBI:40577 alt_id: CHEBI:22369 synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [MSDchem:] synonym: "DIGALACTURONIC ACID" RELATED [MSDchem:] synonym: "(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-(alpha-D-galactopyranosyluronic acid)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChEBI:] synonym: "4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "Digalacturonic acid" RELATED [ChemIDplus:] synonym: "O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid" RELATED [ChemIDplus:] synonym: "C12H18O13" RELATED FORMULA [ChemIDplus:] synonym: "O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1/f/h18,20H" RELATED InChI [ChEBI:] xref: MSDchem:AD0 "MSDchem" xref: ChemIDplus:28144-27-6 "CAS Registry Number" is_a: CHEBI:33809 relationship: is_conjugate_acid_of CHEBI:39473 [Term] id: CHEBI:36226 name: beta-D-galactopyranosyl-(1->4)-D-galactopyranose synonym: "beta-D-Galp-(1->4)-D-Galp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-D-galactose" RELATED [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11u,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292748 "Beilstein Registry Number" is_a: CHEBI:35317 [Term] id: CHEBI:41034 name: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose alt_id: CHEBI:41028 alt_id: CHEBI:36225 synonym: "GALACTOBIOSE" RELATED [MSDchem:] synonym: "4-O-beta-D-galactopyranosyl-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-beta-D-Galp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:B2G "MSDchem" xref: Beilstein:1292756 "Beilstein Registry Number" is_a: CHEBI:36226 [Term] id: CHEBI:36227 name: beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose synonym: "4-O-beta-D-galactopyranosyl-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->4)-alpha-D-Galp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1625921 "Gmelin Registry Number" is_a: CHEBI:36226 [Term] id: CHEBI:35318 name: glycosylmannoses is_a: CHEBI:36233 [Term] id: CHEBI:21010 name: D-glucosyl-D-mannoses is_a: CHEBI:35318 [Term] id: CHEBI:27554 name: alpha-D-glucosyl-(1->3)-D-mannose alt_id: CHEBI:10247 alt_id: CHEBI:22391 is_a: CHEBI:21010 [Term] id: CHEBI:47932 name: D-glucosyl-(1->4)-D-mannose synonym: "4-O-D-glucosyl-D-mannose" RELATED [IUPAC:] synonym: "D-glucosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] is_a: CHEBI:21010 [Term] id: CHEBI:47933 name: D-glucopyranosyl-(1->4)-D-mannopyranose synonym: "4-O-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:47932 [Term] id: CHEBI:47931 name: beta-D-glucosyl-(1->4)-D-mannopyranose synonym: "4-O-beta-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292742 "Beilstein Registry Number" is_a: CHEBI:47933 [Term] id: CHEBI:4174 name: beta-D-glucosyl-(1->4)-beta-D-mannose synonym: "4-O-beta-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90834 "Beilstein Registry Number" xref: KEGG COMPOUND:C02964 "KEGG COMPOUND" is_a: CHEBI:47931 [Term] id: CHEBI:47934 name: beta-D-glucosyl-(1->4)-alpha-D-mannose synonym: "4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90837 "Beilstein Registry Number" is_a: CHEBI:47931 [Term] id: CHEBI:47935 name: alpha-D-glucosyl-(1->4)-D-mannopyranose synonym: "4-O-alpha-D-glucopyranosyl-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4845049 "Beilstein Registry Number" is_a: CHEBI:47933 [Term] id: CHEBI:47936 name: alpha-D-glucosyl-(1->4)-beta-D-mannose synonym: "4-O-alpha-D-glucopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90839 "Beilstein Registry Number" is_a: CHEBI:47935 [Term] id: CHEBI:47937 name: alpha-D-glucosyl-(1->4)-alpha-D-mannose synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6067391 "Beilstein Registry Number" is_a: CHEBI:47935 [Term] id: CHEBI:16432 name: D-glucopyranosyl-(1->4)-aldehydo-D-mannose alt_id: CHEBI:12973 synonym: "4-O-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosyl-D-mannose" RELATED [IntEnz:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1295926 "Beilstein Registry Number" is_a: CHEBI:47932 [Term] id: CHEBI:47938 name: alpha-D-glucosyl-(1->4)-aldehydo-D-mannose synonym: "4-O-alpha-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:93793 "Beilstein Registry Number" is_a: CHEBI:16432 [Term] id: CHEBI:47939 name: beta-D-glucosyl-(1->4)-aldehydo-D-mannose synonym: "4-O-beta-D-glucopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:93790 "Beilstein Registry Number" is_a: CHEBI:16432 [Term] id: CHEBI:25164 name: mannobiose synonym: "4-O-beta-D-mannopyranosyl-D-mannose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "mannobiose" EXACT [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11u,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1292743 "Beilstein Registry Number" xref: ChemIDplus:14417-51-7 "CAS Registry Number" is_a: CHEBI:35318 [Term] id: CHEBI:28085 name: beta-mannobiose alt_id: CHEBI:43994 alt_id: CHEBI:6687 synonym: "4-O-beta-D-mannopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "MANNOBIOSE" RELATED [MSDchem:] synonym: "Mannobiose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90836 "Beilstein Registry Number" xref: MSDchem:MAB "MSDchem" xref: KEGG COMPOUND:C01728 "KEGG COMPOUND" is_a: CHEBI:25164 [Term] id: CHEBI:36224 name: alpha-mannobiose synonym: "4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5290491 "Beilstein Registry Number" is_a: CHEBI:25164 [Term] id: CHEBI:43620 name: beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose alt_id: CHEBI:36228 alt_id: CHEBI:43617 synonym: "6-O-beta-D-galactopyranosyl-beta-D-mannopyranose" RELATED [IUPAC:] synonym: "beta-D-Galp-(1->6)-beta-D-Manp" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE" RELATED [MSDchem:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:LAK "MSDchem" is_a: CHEBI:35318 [Term] id: CHEBI:35378 name: glycosylfructoses is_a: CHEBI:36233 [Term] id: CHEBI:18394 name: 6-O-alpha-D-glucopyranosyl-D-fructofuranose alt_id: CHEBI:12197 alt_id: CHEBI:7893 alt_id: CHEBI:20686 synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT [IntEnz:] synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG COMPOUND:] synonym: "Palatinose" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13718-94-0 "CAS Registry Number" xref: KEGG COMPOUND:15132-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C01742 "KEGG COMPOUND" xref: Beilstein:1435314 "Beilstein Registry Number" is_a: CHEBI:35378 [Term] id: CHEBI:47998 name: 6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose synonym: "6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:31667 "Beilstein Registry Number" is_a: CHEBI:18394 [Term] id: CHEBI:47999 name: 6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose synonym: "6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1435315 "Beilstein Registry Number" is_a: CHEBI:18394 [Term] id: CHEBI:4125 name: 6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose is_a: CHEBI:35378 [Term] id: CHEBI:35379 name: glycosylpentoses is_a: CHEBI:36233 [Term] id: CHEBI:28653 name: robinobiose alt_id: CHEBI:8879 alt_id: CHEBI:26581 is_a: CHEBI:35379 [Term] id: CHEBI:35380 name: glycosylxyloses is_a: CHEBI:36233 [Term] id: CHEBI:28309 name: xylobiose alt_id: CHEBI:27342 alt_id: CHEBI:10080 is_a: CHEBI:35380 [Term] id: CHEBI:43589 name: 3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose is_a: CHEBI:35380 [Term] id: CHEBI:50126 name: tetrasaccharides alt_id: CHEBI:26934 alt_id: CHEBI:9503 synonym: "Tetrasaccharide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06768 "KEGG COMPOUND" is_a: CHEBI:25679 [Term] id: CHEBI:2376 name: acarbose synonym: "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Acarbose" EXACT [KEGG COMPOUND:] synonym: "Precose" RELATED [ChemIDplus:] synonym: "C25H43NO18" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@H](O)[C@H](O)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56180-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06802 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:17164 name: stachyose alt_id: CHEBI:26749 alt_id: CHEBI:15105 alt_id: CHEBI:9248 synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" RELATED [ChEBI:] synonym: "Stachyose" EXACT [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00278 "KEGG GLYCAN" xref: KEGG COMPOUND:10094-58-3 "CAS Registry Number" xref: KEGG COMPOUND:470-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C01613 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:27603 name: 1(F)-alpha-D-galactosylraffinose alt_id: CHEBI:19201 alt_id: CHEBI:11370 alt_id: CHEBI:815 synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1F-alpha-D-galactosylraffinose" RELATED [ChEBI:] synonym: "1F-alpha-D-Galactosylraffinose" RELATED [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03971 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:28754 name: alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-fructosyl alpha-D-glucoside alt_id: CHEBI:22377 alt_id: CHEBI:10234 is_a: CHEBI:50126 [Term] id: CHEBI:28460 name: maltotetraose alt_id: CHEBI:25145 alt_id: CHEBI:6671 is_a: CHEBI:50126 [Term] id: CHEBI:17631 name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp alt_id: CHEBI:11164 alt_id: CHEBI:525 synonym: "alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp" EXACT [JCBN:] synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04861 "KEGG COMPOUND" is_a: CHEBI:50126 [Term] id: CHEBI:27150 name: trisaccharides is_a: CHEBI:25679 [Term] id: CHEBI:16885 name: 1(F)-beta-D-fructosylsucrose alt_id: CHEBI:11371 alt_id: CHEBI:19202 alt_id: CHEBI:816 synonym: "beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1F-beta-D-fructosylsucrose" RELATED [ChEBI:] synonym: "1F-beta-D-Fructosylsucrose" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@]3(CO[C@]2(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03661 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:20679 name: 6(F)-alpha-D-galactosylsucrose is_a: CHEBI:27150 [Term] id: CHEBI:28191 name: 6-alpha-maltosylglucose alt_id: CHEBI:2238 alt_id: CHEBI:20696 is_a: CHEBI:27150 [Term] id: CHEBI:17332 name: planteose alt_id: CHEBI:20759 alt_id: CHEBI:12240 alt_id: CHEBI:2240 synonym: "alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6F-alpha-D-galactosylsucrose" RELATED [ChEBI:] synonym: "6(F)-alpha-D-galactosylsucrose" RELATED [IntEnz:] synonym: "6F-alpha-D-Galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "Planteose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:470-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03848 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:28782 name: gentianose alt_id: CHEBI:10372 alt_id: CHEBI:22765 synonym: "beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentianose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" RELATED [ChEBI:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:25954-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C08239 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:27387 name: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-D-glucose alt_id: CHEBI:20942 alt_id: CHEBI:4129 is_a: CHEBI:27150 [Term] id: CHEBI:27931 name: maltotriose alt_id: CHEBI:25146 alt_id: CHEBI:43937 alt_id: CHEBI:6672 synonym: "alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp" RELATED [IUPAC:] synonym: "alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "MALTOTRIOSE" EXACT [MSDchem:] synonym: "Amylotriose" RELATED [KEGG COMPOUND:] synonym: "Maltotriose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1275025 "Beilstein Registry Number" xref: ChemIDplus:1109-28-0 "CAS Registry Number" xref: MSDchem:MLR "MSDchem" xref: KEGG COMPOUND:1109-28-0 "CAS Registry Number" xref: KEGG COMPOUND:C01835 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:27649 name: isomaltotriose alt_id: CHEBI:6027 alt_id: CHEBI:24902 synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextran" RELATED [KEGG COMPOUND:] synonym: "Isomaltosaccharide" RELATED [KEGG COMPOUND:] synonym: "Isomaltotri-itol" RELATED [KEGG COMPOUND:] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose" RELATED [ChemIDplus:] synonym: "Isomaltotriose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3371-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C02160 "KEGG COMPOUND" is_a: CHEBI:27931 [Term] id: CHEBI:16634 name: raffinose alt_id: CHEBI:49843 alt_id: CHEBI:15015 alt_id: CHEBI:8771 alt_id: CHEBI:26521 synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "6G-alpha-D-galactosylsucrose" RELATED [KEGG COMPOUND:] synonym: "Gossypose" RELATED [KEGG COMPOUND:] synonym: "Melitose" RELATED [KEGG COMPOUND:] synonym: "Melitriose" RELATED [KEGG COMPOUND:] synonym: "Raffinose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:512-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C00492 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:42141 name: beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside is_a: CHEBI:27150 [Term] id: CHEBI:42894 name: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside synonym: "alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:GFG "MSDchem" is_a: CHEBI:27150 [Term] id: CHEBI:6731 name: melezitose synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Melezitose" EXACT [KEGG COMPOUND:] synonym: "Melizitose" RELATED [ChemIDplus:] synonym: "O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:597-12-6 "CAS Registry Number" xref: KEGG COMPOUND:C08243 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:9859 name: umbelliferose synonym: "alpha-D-Galp-(1->2)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" RELATED [JCBN:] synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Umbelliferose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1411190 "Beilstein Registry Number" xref: KEGG COMPOUND:546-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C08251 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:7912 name: panose synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose" RELATED [ChemIDplus:] synonym: "Panose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100481 "Beilstein Registry Number" xref: KEGG COMPOUND:33401-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C00713 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:30957 name: chacotriose synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Chacotriose" EXACT [Beilstein:] synonym: "Chacotrioside" RELATED [Beilstein:] synonym: "C18H32O14" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16u,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG GLYCAN:G00247 "KEGG GLYCAN" is_a: CHEBI:27150 [Term] id: CHEBI:3528 name: cellotriose synonym: "beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glc" RELATED [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Cellotriose" EXACT [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16u,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:33404-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C06219 "KEGG COMPOUND" is_a: CHEBI:27150 [Term] id: CHEBI:35368 name: hexasaccharides is_a: CHEBI:25679 [Term] id: CHEBI:28554 name: alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-galactosyl-(1->6)-alpha-glucosyl beta-fructoside alt_id: CHEBI:22452 alt_id: CHEBI:10281 is_a: CHEBI:35368 [Term] id: CHEBI:27445 name: maltohexaose alt_id: CHEBI:25141 alt_id: CHEBI:6667 is_a: CHEBI:35368 [Term] id: CHEBI:35369 name: pentasaccharides is_a: CHEBI:25679 [Term] id: CHEBI:28586 name: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside alt_id: CHEBI:22764 alt_id: CHEBI:10371 is_a: CHEBI:35369 [Term] id: CHEBI:43663 name: (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-\{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy\}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside is_a: CHEBI:35369 [Term] id: CHEBI:18154 name: polysaccharides alt_id: CHEBI:14864 alt_id: CHEBI:8322 alt_id: CHEBI:26205 def: "Macromolecules consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] synonym: "Glycane" RELATED [ChEBI:] synonym: "Glykan" RELATED [ChEBI:] synonym: "Glykane" RELATED [ChEBI:] synonym: "glycans" RELATED [IUPAC:] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC:] synonym: "polysaccharide" RELATED [IntEnz:] synonym: "Glycan" RELATED [KEGG COMPOUND:] synonym: "Polysaccharide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00420 "KEGG COMPOUND" is_a: CHEBI:33694 is_a: CHEBI:23008 [Term] id: CHEBI:37164 name: homopolysaccharides def: "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'." [] synonym: "homoglycan" RELATED [IUPAC:] synonym: "homopolysaccharide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:18154 [Term] id: CHEBI:28808 name: mannans alt_id: CHEBI:6684 alt_id: CHEBI:25159 synonym: "mannan" EXACT IUPAC_NAME [IUPAC:] synonym: "Mannan" RELATED [KEGG COMPOUND:] synonym: "Mannoglycan" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:52002-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C00464 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:17548 name: alginic acids alt_id: CHEBI:22308 alt_id: CHEBI:271 alt_id: CHEBI:18823 alt_id: CHEBI:11097 is_a: CHEBI:28808 [Term] id: CHEBI:16178 name: phosphomannan alt_id: CHEBI:11119 alt_id: CHEBI:18841 alt_id: CHEBI:11118 alt_id: CHEBI:297 is_a: CHEBI:37639 is_a: CHEBI:28808 [Term] id: CHEBI:27857 name: (1->4)-beta-D-mannan alt_id: CHEBI:18928 alt_id: CHEBI:546 is_a: CHEBI:28808 [Term] id: CHEBI:27912 name: (1->6)-mannan alt_id: CHEBI:556 alt_id: CHEBI:18955 is_a: CHEBI:28808 [Term] id: CHEBI:24144 name: galactoglucomannan is_a: CHEBI:28808 [Term] id: CHEBI:27680 name: galactomannan alt_id: CHEBI:5255 alt_id: CHEBI:24146 is_a: CHEBI:28808 [Term] id: CHEBI:17020 name: glucomannan alt_id: CHEBI:5410 alt_id: CHEBI:18834 alt_id: CHEBI:11105 alt_id: CHEBI:283 alt_id: CHEBI:24263 alt_id: CHEBI:11106 is_a: CHEBI:28808 [Term] id: CHEBI:22590 name: arabinans is_a: CHEBI:37164 [Term] id: CHEBI:18944 name: (1->5)-arabinan is_a: CHEBI:22590 [Term] id: CHEBI:28535 name: (2->5)-arabinan alt_id: CHEBI:925 alt_id: CHEBI:19366 is_a: CHEBI:22590 [Term] id: CHEBI:28351 name: alpha-L-arabinan alt_id: CHEBI:10286 alt_id: CHEBI:22417 is_a: CHEBI:22590 [Term] id: CHEBI:37163 name: glucans alt_id: CHEBI:24255 alt_id: CHEBI:5392 def: "Polysaccharides composed of glucose residues." [] synonym: "glucan" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucan" RELATED [KEGG COMPOUND:] synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9037-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C01379 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:28057 name: amylopectin alt_id: CHEBI:22538 alt_id: CHEBI:2693 def: "A polydisperse highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." [] synonym: "Amylopectin" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9037-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00317 "KEGG COMPOUND" is_a: CHEBI:37163 relationship: is_part_of CHEBI:28017 [Term] id: CHEBI:28102 name: amylose alt_id: CHEBI:22539 alt_id: CHEBI:2694 def: "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage." [] synonym: "(1->4)-alpha-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "Amylose" EXACT [KEGG COMPOUND:] synonym: "Amylose chain" RELATED [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9005-82-7 "CAS Registry Number" xref: KEGG COMPOUND:9005-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C00718 "KEGG COMPOUND" is_a: CHEBI:37163 relationship: is_part_of CHEBI:28017 [Term] id: CHEBI:22385 name: alpha-D-glucans is_a: CHEBI:37163 [Term] id: CHEBI:15444 name: (1->4)-alpha-D-glucan alt_id: CHEBI:138 alt_id: CHEBI:18503 alt_id: CHEBI:10809 synonym: "(1,4-alpha-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,4-alpha-D-Glucosyl)n" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Glucosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Glucosyl)n-1" RELATED [KEGG COMPOUND:] synonym: "1,4-alpha-D-Glucan" RELATED [KEGG COMPOUND:] synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n+1" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n-1" RELATED [ChEBI:] synonym: "1,4-alpha-D-glucan" RELATED [ChEBI:] synonym: "4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose" RELATED [ChEBI:] synonym: "(1,4-alpha-D-glucosyl)n" RELATED [IntEnz:] synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00277 "KEGG COMPOUND" is_a: CHEBI:22385 [Term] id: CHEBI:28100 name: (1->3)-alpha-D-glucan alt_id: CHEBI:18909 alt_id: CHEBI:523 is_a: CHEBI:22385 [Term] id: CHEBI:27970 name: 1-(alpha-D-glucos-6-yl)-(1->4)-alpha-D-glucan alt_id: CHEBI:2237 alt_id: CHEBI:20695 is_a: CHEBI:22385 [Term] id: CHEBI:18269 name: (1->6)-alpha-D-glucan alt_id: CHEBI:4467 alt_id: CHEBI:23650 alt_id: CHEBI:10818 is_a: CHEBI:22385 [Term] id: CHEBI:34674 name: dextran sulfate relationship: has_functional_parent CHEBI:18269 is_a: CHEBI:37944 [Term] id: CHEBI:28778 name: alpha-D-glucosyl \{alpha-D-glucosyl-(1->4)\}n-alpha-D-glucopyranoside alt_id: CHEBI:690 alt_id: CHEBI:19020 is_a: CHEBI:22385 [Term] id: CHEBI:28793 name: beta-D-glucans alt_id: CHEBI:10394 alt_id: CHEBI:22793 is_a: CHEBI:37163 [Term] id: CHEBI:18504 name: (1->3,1->4)-beta-D-glucans is_a: CHEBI:28793 [Term] id: CHEBI:27517 name: (1->2)-beta-D-glucan alt_id: CHEBI:18865 alt_id: CHEBI:510 is_a: CHEBI:28793 [Term] id: CHEBI:37671 name: (1->3)-beta-D-glucan alt_id: CHEBI:18922 alt_id: CHEBI:10802 synonym: "(1->3)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [IUBMB:] synonym: "(1,3-beta-D-glucosyl)n" RELATED [IntEnz:] is_a: CHEBI:28793 [Term] id: CHEBI:27380 name: (1->6)-beta-D-glucan alt_id: CHEBI:18950 alt_id: CHEBI:560 is_a: CHEBI:28793 [Term] id: CHEBI:18246 name: (1->4)-beta-D-glucan alt_id: CHEBI:10812 alt_id: CHEBI:3529 alt_id: CHEBI:23063 is_a: CHEBI:28793 [Term] id: CHEBI:30618 name: hydroxypropyl methylcellulose synonym: "2-Hydroxypropyl cellulose methyl ether" RELATED [ChemIDplus:] synonym: "Cellulose hydroxypropyl methyl ether" RELATED [ChemIDplus:] synonym: "Cellulose, 2-hydroxypropyl methyl ether" RELATED [ChemIDplus:] synonym: "Hydroxypropyl methylcellulose" EXACT [ChemIDplus:] synonym: "Hypromellose" RELATED [ChemIDplus:] xref: ChemIDplus:9004-65-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:18246 [Term] id: CHEBI:24384 name: glycogens is_a: CHEBI:37163 [Term] id: CHEBI:28087 name: glycogen alt_id: CHEBI:24379 alt_id: CHEBI:5466 def: "A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues." [] synonym: "animal starch" RELATED [ChemIDplus:] synonym: "liver starch" RELATED [ChemIDplus:] synonym: "Glycogen" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9005-79-2 "CAS Registry Number" xref: KEGG COMPOUND:9005-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C00182 "KEGG COMPOUND" is_a: CHEBI:24384 [Term] id: CHEBI:28720 name: glycogen (amylopectin chain)n alt_id: CHEBI:5467 alt_id: CHEBI:24380 is_a: CHEBI:24384 [Term] id: CHEBI:28141 name: glycogen (amylose chain)n alt_id: CHEBI:5468 alt_id: CHEBI:24381 is_a: CHEBI:24384 [Term] id: CHEBI:28704 name: glycogen (amylose chain)n-[(1->6)-amylose chain]4 alt_id: CHEBI:5469 alt_id: CHEBI:24382 is_a: CHEBI:24384 [Term] id: CHEBI:27927 name: glycogen (amylose chain)-(1->6)-alpha-D-glucose alt_id: CHEBI:24383 alt_id: CHEBI:5470 is_a: CHEBI:24384 [Term] id: CHEBI:26384 name: pullulans is_a: CHEBI:24384 [Term] id: CHEBI:27941 name: pullulan alt_id: CHEBI:26382 alt_id: CHEBI:8636 is_a: CHEBI:26384 [Term] id: CHEBI:26383 name: pullulanpyrazole is_a: CHEBI:26384 [Term] id: CHEBI:25541 name: nigerans is_a: CHEBI:37163 [Term] id: CHEBI:28899 name: nigeran alt_id: CHEBI:7568 alt_id: CHEBI:24254 is_a: CHEBI:25541 [Term] id: CHEBI:26362 name: pseudonigeran is_a: CHEBI:25541 [Term] id: CHEBI:28017 name: starch alt_id: CHEBI:26750 alt_id: CHEBI:26751 alt_id: CHEBI:9251 def: "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin." [] synonym: "Staerke" RELATED [ChEBI:] synonym: "amidon" RELATED [ChEBI:] synonym: "amylum" RELATED [ChEBI:] synonym: "Starch" EXACT [KEGG COMPOUND:] xref: ChemIDplus:9005-25-8 "CAS Registry Number" xref: KEGG COMPOUND:9005-25-8 "CAS Registry Number" xref: KEGG COMPOUND:C00369 "KEGG COMPOUND" is_a: CHEBI:37163 [Term] id: CHEBI:27344 name: xyloglucans is_a: CHEBI:37163 [Term] id: CHEBI:22604 name: arabinoxyloglucans is_a: CHEBI:27344 [Term] id: CHEBI:24114 name: fucogalactoxyloglucans is_a: CHEBI:27344 [Term] id: CHEBI:23652 name: dextrins is_a: CHEBI:37163 [Term] id: CHEBI:23062 name: cellodextrins is_a: CHEBI:23652 [Term] id: CHEBI:23103 name: chitodextrins is_a: CHEBI:23652 [Term] id: CHEBI:28675 name: dextrin alt_id: CHEBI:4468 alt_id: CHEBI:23651 is_a: CHEBI:23652 [Term] id: CHEBI:28912 name: limit dextrins alt_id: CHEBI:6462 alt_id: CHEBI:25039 is_a: CHEBI:23652 [Term] id: CHEBI:28560 name: beta-limit dextrin alt_id: CHEBI:22847 alt_id: CHEBI:10430 is_a: CHEBI:28912 [Term] id: CHEBI:25140 name: maltodextrins is_a: CHEBI:23652 [Term] id: CHEBI:17623 name: cyclomaltodextrin alt_id: CHEBI:23488 alt_id: CHEBI:4020 alt_id: CHEBI:14056 is_a: CHEBI:25140 [Term] id: CHEBI:18398 name: linear maltodextrin alt_id: CHEBI:6666 alt_id: CHEBI:25139 alt_id: CHEBI:14514 is_a: CHEBI:25140 [Term] id: CHEBI:37165 name: galactans alt_id: CHEBI:24134 alt_id: CHEBI:5249 def: "Polysaccharides composed of galactose residues." [] synonym: "galactan" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactan" RELATED [KEGG COMPOUND:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05796 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:3435 name: carrageenans def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, "carrageen moss" (Irish moss)." [] synonym: "Carrageenan" RELATED [KEGG COMPOUND:] synonym: "carrageenan" RELATED [JCBN:] synonym: "carrageenin" RELATED [ChemIDplus:] synonym: "carragheanin" RELATED [ChemIDplus:] synonym: "carragheenan" RELATED [ChemIDplus:] xref: ChemIDplus:9000-07-1 "CAS Registry Number" xref: KEGG COMPOUND:9000-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C08818 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37165 is_a: CHEBI:37944 [Term] id: CHEBI:10583 name: kappa-carrageenan synonym: "(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "kappa-carrageenans" RELATED [IntEnz:] synonym: "kappa-Carrageenan" EXACT [KEGG COMPOUND:] synonym: "(C12H17O12S)n" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CO[C@]([H])([C@@H](O)[C@@H](O)O1)[C@H]2O[C@@H]3O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@H]4O[C@]5([H])CO[C@]([H])([C@H]4O)[C@H]5O[C@@H]6O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O)[C@H]6O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1/fC24H36O25S2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:11114-20-8 "CAS Registry Number" xref: KEGG COMPOUND:11114-20-8 "CAS Registry Number" xref: Beilstein:8971047 "Beilstein Registry Number" xref: KEGG COMPOUND:C02607 "KEGG COMPOUND" is_a: CHEBI:3435 [Term] id: CHEBI:37167 name: lambda-carrageenan synonym: "(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(C12H17O19S3)n" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@@H]2COS([O-])(=O)=O)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O)O[C@@H]4COS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1/fC24H36O39S6/q-6" RELATED InChI [ChEBI:] xref: ChemIDplus:9064-57-7 "CAS Registry Number" is_a: CHEBI:3435 [Term] id: CHEBI:37168 name: iota-carrageenan synonym: "(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "iota-carrageenans" RELATED [IntEnz:] synonym: "(C12H16O15S2)n" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CO[C@]([H])([C@@H](OS([O-])(=O)=O)[C@@H](O)O1)[C@H]2O[C@@H]3O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@H]4O[C@]5([H])CO[C@]([H])([C@H]4OS([O-])(=O)=O)[C@H]5O[C@@H]6O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O)[C@H]6O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1/fC24H34O31S4/q-4" RELATED InChI [ChEBI:] xref: ChemIDplus:9062-07-1 "CAS Registry Number" xref: Beilstein:9964333 "Beilstein Registry Number" is_a: CHEBI:3435 [Term] id: CHEBI:2511 name: agarose synonym: "(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "Agarose" EXACT [KEGG COMPOUND:] synonym: "Sepharose" RELATED [ChemIDplus:] synonym: "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n" RELATED [IUBMB:] synonym: "(C12H18O9)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CO[C@@]([H])([C@H](O)[C@H](O)O1)[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@]5([H])CO[C@@]([H])([C@@H]4O)[C@@H]5O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:9012-36-6 "CAS Registry Number" xref: KEGG COMPOUND:9012-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C01399 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37165 [Term] id: CHEBI:18505 name: (1->3)-beta-D-galactopyranan is_a: CHEBI:37165 [Term] id: CHEBI:27569 name: arabinogalactan alt_id: CHEBI:22594 alt_id: CHEBI:2796 is_a: CHEBI:37165 [Term] id: CHEBI:22140 name: [arabino-(1->6)-galacto]-(1->3)-beta-D-galactan is_a: CHEBI:37165 [Term] id: CHEBI:37166 name: xylans alt_id: CHEBI:10077 alt_id: CHEBI:27335 def: "Polysaccharides composed of xylose residues." [] synonym: "xylan" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylan" RELATED [KEGG COMPOUND:] synonym: "(C5H7O4R)n.(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C00707 "KEGG COMPOUND" is_a: CHEBI:37164 [Term] id: CHEBI:18924 name: (1->3)-beta-D-xylan is_a: CHEBI:37166 [Term] id: CHEBI:15447 name: (1->4)-beta-D-xylan alt_id: CHEBI:18941 alt_id: CHEBI:547 alt_id: CHEBI:10814 synonym: "(1->4)-beta-D-xylopyranan" EXACT IUPAC_NAME [IUPAC:] synonym: "pentosan" RELATED [ChEBI:] synonym: "(1,4-beta-D-xylan)n" RELATED [ChEBI:] synonym: "1,4beta-D-xylan" RELATED [ChEBI:] synonym: "(1,4-beta-D-Xylan)n" RELATED [KEGG COMPOUND:] synonym: "1,4-beta-D-Xylan" RELATED [KEGG COMPOUND:] synonym: "(1,4-beta-D-xylan)n" RELATED [IntEnz:] synonym: "(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C02352 "KEGG COMPOUND" is_a: CHEBI:37166 [Term] id: CHEBI:34909 name: pentosan sulfate relationship: has_functional_parent CHEBI:15447 is_a: CHEBI:37944 [Term] id: CHEBI:22603 name: arabinoxylans is_a: CHEBI:37166 [Term] id: CHEBI:28427 name: arabinoxylan alt_id: CHEBI:22602 alt_id: CHEBI:2797 is_a: CHEBI:22603 [Term] id: CHEBI:28302 name: glucuronoarabinoxylan alt_id: CHEBI:5426 alt_id: CHEBI:24299 is_a: CHEBI:22603 [Term] id: CHEBI:24300 name: glucuronoarabinoxylans is_a: CHEBI:37166 [Term] id: CHEBI:23365 name: commelinoid glucuronoarabinoxylans is_a: CHEBI:24300 [Term] id: CHEBI:28796 name: fructans alt_id: CHEBI:6434 alt_id: CHEBI:24101 def: "Polysaccharides composed of fructose residues." [] synonym: "fructan" EXACT IUPAC_NAME [IUPAC:] synonym: "polyfructose" RELATED [ChemIDplus:] synonym: "Fructan" RELATED [KEGG COMPOUND:] synonym: "Levan" RELATED [KEGG COMPOUND:] synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:9013-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C01355 "KEGG COMPOUND" xref: ChemIDplus:9013-95-0 "CAS Registry Number" is_a: CHEBI:37164 [Term] id: CHEBI:29096 name: (1->2)-beta-D-fructan alt_id: CHEBI:18864 alt_id: CHEBI:18501 alt_id: CHEBI:10797 is_a: CHEBI:28796 [Term] id: CHEBI:29084 name: (2->1)-beta-D-fructan alt_id: CHEBI:18520 alt_id: CHEBI:19275 alt_id: CHEBI:10844 is_a: CHEBI:28796 [Term] id: CHEBI:15443 name: inulin alt_id: CHEBI:169 alt_id: CHEBI:24854 alt_id: CHEBI:10799 alt_id: CHEBI:10845 alt_id: CHEBI:18519 synonym: "(1,2-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,2-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [KEGG COMPOUND:] synonym: "Inulin" EXACT [KEGG COMPOUND:] synonym: "(1,2-beta-D-fructosyl)n" RELATED [IntEnz:] synonym: "(2,1-beta-D-fructosyl)n" RELATED [IUBMB:] synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9005-80-5 "CAS Registry Number" xref: KEGG COMPOUND:9005-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C03323 "KEGG COMPOUND" is_a: CHEBI:29084 [Term] id: CHEBI:16703 name: (2->6)-beta-D-fructan alt_id: CHEBI:18524 alt_id: CHEBI:10847 alt_id: CHEBI:18523 alt_id: CHEBI:18527 alt_id: CHEBI:18522 alt_id: CHEBI:171 alt_id: CHEBI:10848 alt_id: CHEBI:19387 alt_id: CHEBI:18526 alt_id: CHEBI:18525 alt_id: CHEBI:10369 alt_id: CHEBI:22762 is_a: CHEBI:28796 [Term] id: CHEBI:22506 name: aminoglycans is_a: CHEBI:18154 [Term] id: CHEBI:18085 name: glycosaminoglycans alt_id: CHEBI:24398 alt_id: CHEBI:14361 alt_id: CHEBI:5495 def: "Polysaccharides containing a substantial proportion of aminomonosaccharide residues." [] synonym: "Glykosaminoglykan" RELATED [ChEBI:] synonym: "glycosaminoglycan" RELATED [IntEnz:] synonym: "Glycosaminoglycan" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02545 "KEGG COMPOUND" is_a: CHEBI:22506 [Term] id: CHEBI:37395 name: mucopolysaccharides alt_id: CHEBI:25425 alt_id: CHEBI:7011 is_a: CHEBI:18085 [Term] id: CHEBI:37397 name: chondroitin sulfates alt_id: CHEBI:3676 alt_id: CHEBI:23224 def: "A class of 10--60 kDa glycosaminoglycan sulfates, widely distributed in cartilage and other mammalian connective tissues." [] synonym: "chondroitin sulfates" EXACT [ChemIDplus:] synonym: "Chondroitin sulfate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:9007-28-7 "CAS Registry Number" xref: KEGG COMPOUND:C00607 "KEGG COMPOUND" xref: ChemIDplus:9007-28-7 "CAS Registry Number" is_a: CHEBI:37395 relationship: has_functional_parent CHEBI:16137 is_a: CHEBI:35722 [Term] id: CHEBI:18296 name: chondroitin 6'-sulfate alt_id: CHEBI:23223 alt_id: CHEBI:13991 alt_id: CHEBI:3675 is_a: CHEBI:37397 [Term] id: CHEBI:18250 name: chondroitin 4'-sulfate alt_id: CHEBI:3674 alt_id: CHEBI:13990 alt_id: CHEBI:23222 is_a: CHEBI:37397 [Term] id: CHEBI:19036 name: chondroitin 4'-sulfate 1-(6'-L-aspartate) is_a: CHEBI:18250 [Term] id: CHEBI:8005 name: peptidoglycan def: "A glycosaminoglycan formed by alternating residues of D-glucosamine and either muramic acid {2-amino-3-O-[(S)-1-carboxyethyl]-2-deoxy-D-glucose} or L-talosaminuronic acid (2-amino-2-deoxy-L-taluronic acid), which are usually N-acetylated or N-glycoloylated. The carboxyl group of the muramic acid is commonly substituted by a peptide containing residues of both L- and D-amino acids, whereas that of L-talosaminuronic acid is substituted by a peptide consisting of L-amino acids only." [] synonym: "Mucopeptide" RELATED [KEGG COMPOUND:] synonym: "Murein" RELATED [KEGG COMPOUND:] synonym: "Peptideglycan" RELATED [KEGG COMPOUND:] synonym: "Peptidoglycan" EXACT [KEGG COMPOUND:] synonym: "peptidoglycan" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00889 "KEGG COMPOUND" is_a: CHEBI:18085 [Term] id: CHEBI:16137 name: chondroitin alt_id: CHEBI:23221 alt_id: CHEBI:13989 alt_id: CHEBI:3673 is_a: CHEBI:18085 [Term] id: CHEBI:49236 name: glucosaminoglycans synonym: "glucosaminoglycan" RELATED [ChEBI:] is_a: CHEBI:18085 [Term] id: CHEBI:24500 name: heparans is_a: CHEBI:18085 [Term] id: CHEBI:35721 name: heparan sulfates is_a: CHEBI:24500 is_a: CHEBI:35722 [Term] id: CHEBI:28815 name: heparan sulfate alt_id: CHEBI:24507 alt_id: CHEBI:5661 alt_id: CHEBI:24502 is_a: CHEBI:35721 [Term] id: CHEBI:24496 name: heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine is_a: CHEBI:35721 [Term] id: CHEBI:16336 name: hyaluronic acid alt_id: CHEBI:24622 alt_id: CHEBI:24623 alt_id: CHEBI:14412 alt_id: CHEBI:5772 is_a: CHEBI:18085 [Term] id: CHEBI:29057 name: keratan alt_id: CHEBI:24954 alt_id: CHEBI:14490 is_a: CHEBI:18085 [Term] id: CHEBI:24956 name: keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:29057 [Term] id: CHEBI:18331 name: keratan 6'-sulfate alt_id: CHEBI:24955 alt_id: CHEBI:14491 alt_id: CHEBI:6119 is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:29057 [Term] id: CHEBI:16491 name: D-galactosylglycosaminoglycans alt_id: CHEBI:20974 alt_id: CHEBI:12951 alt_id: CHEBI:4152 is_a: CHEBI:18085 [Term] id: CHEBI:24158 name: galactosaminoglycans is_a: CHEBI:18085 [Term] id: CHEBI:16972 name: D-galactosaminoglycan alt_id: CHEBI:12935 alt_id: CHEBI:20955 alt_id: CHEBI:4138 is_a: CHEBI:24158 [Term] id: CHEBI:16186 name: N-acetyl-D-galactosaminoglycan alt_id: CHEBI:7114 alt_id: CHEBI:12554 alt_id: CHEBI:21506 is_a: CHEBI:24158 [Term] id: CHEBI:4439 name: dermatan is_a: CHEBI:18085 [Term] id: CHEBI:18376 name: dermatan sulfate alt_id: CHEBI:23644 alt_id: CHEBI:14127 alt_id: CHEBI:4440 is_a: CHEBI:35722 relationship: has_functional_parent CHEBI:4439 [Term] id: CHEBI:35722 name: glycosaminoglycan sulfates synonym: "sulfated glycosaminoglycans" RELATED [ChEBI:] is_a: CHEBI:18085 is_a: CHEBI:35724 [Term] id: CHEBI:24505 name: heparins is_a: CHEBI:35722 [Term] id: CHEBI:28304 name: heparin alt_id: CHEBI:24501 alt_id: CHEBI:5664 synonym: "Bemiparin" RELATED [ChemIDplus:] synonym: "Certoparin" RELATED [ChemIDplus:] synonym: "Cy 222" RELATED [ChemIDplus:] synonym: "Fluxum" RELATED [ChemIDplus:] synonym: "Heparinic acid" RELATED [ChemIDplus:] synonym: "Parnaparin" RELATED [ChemIDplus:] synonym: "Reviparin" RELATED [ChemIDplus:] synonym: "Sandoparin" RELATED [ChemIDplus:] synonym: "Enoxaparin" RELATED [KEGG COMPOUND:] synonym: "Heparin" EXACT [KEGG COMPOUND:] synonym: "(C26H40N2O36S5)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9005-49-6 "CAS Registry Number" xref: KEGG COMPOUND:9005-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00374 "KEGG COMPOUND" is_a: CHEBI:24505 [Term] id: CHEBI:27619 name: heparin glucosamine alt_id: CHEBI:5665 alt_id: CHEBI:24503 is_a: CHEBI:24505 [Term] id: CHEBI:28491 name: heparin glucosamine 3-O-sulfate alt_id: CHEBI:5666 alt_id: CHEBI:24504 relationship: has_functional_parent CHEBI:27619 [Term] id: CHEBI:27464 name: N-desulfoheparin alt_id: CHEBI:21699 alt_id: CHEBI:7264 is_a: CHEBI:24505 [Term] id: CHEBI:24508 name: heparitins is_a: CHEBI:35722 [Term] id: CHEBI:28570 name: N-sulfoheparitin alt_id: CHEBI:7344 alt_id: CHEBI:21795 is_a: CHEBI:24508 [Term] id: CHEBI:28698 name: heparitin alt_id: CHEBI:24506 alt_id: CHEBI:5667 is_a: CHEBI:24508 [Term] id: CHEBI:27946 name: poly(D-galactosamine) alt_id: CHEBI:8289 alt_id: CHEBI:26168 is_a: CHEBI:22506 [Term] id: CHEBI:26174 name: poly-N-acetyllactosamine is_a: CHEBI:22506 [Term] id: CHEBI:17029 name: chitin alt_id: CHEBI:13962 alt_id: CHEBI:23099 alt_id: CHEBI:3596 synonym: "chitin" EXACT IUPAC_NAME [IUPAC:] synonym: "chitin" EXACT [IntEnz:] synonym: "Chitin" EXACT [KEGG COMPOUND:] synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" RELATED [KEGG COMPOUND:] synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "(C8H13NO5)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:1398-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C00461 "KEGG COMPOUND" is_a: CHEBI:22506 [Term] id: CHEBI:26206 name: polysialic acids is_a: CHEBI:22506 [Term] id: CHEBI:23362 name: colominic acid is_a: CHEBI:26206 [Term] id: CHEBI:29018 name: colominic acid (non-reducing N- or O-acylneuraminyl residue) alt_id: CHEBI:3824 alt_id: CHEBI:23361 is_a: CHEBI:23362 [Term] id: CHEBI:24034 name: feruloyl-polysaccharides is_a: CHEBI:18154 [Term] id: CHEBI:24174 name: galacturonans is_a: CHEBI:18154 [Term] id: CHEBI:17309 name: pectin alt_id: CHEBI:14741 alt_id: CHEBI:26180 alt_id: CHEBI:7946 is_a: CHEBI:24174 [Term] id: CHEBI:26543 name: rhamnogalacturonans is_a: CHEBI:24174 [Term] id: CHEBI:27343 name: xylogalacturonans is_a: CHEBI:24174 [Term] id: CHEBI:35576 name: polygalacturonic acid alt_id: CHEBI:24614 alt_id: CHEBI:26182 relationship: is_conjugate_acid_of CHEBI:17788 is_a: CHEBI:24174 [Term] id: CHEBI:21068 name: D-polygalacturonic acid is_a: CHEBI:35576 [Term] id: CHEBI:25860 name: polygalacturonates synonym: "pectates" RELATED [ChEBI:] is_a: CHEBI:24174 [Term] id: CHEBI:22987 name: calcium pectate is_a: CHEBI:25860 [Term] id: CHEBI:28569 name: quinidine polygalacturonate alt_id: CHEBI:8721 alt_id: CHEBI:26496 is_a: CHEBI:25860 [Term] id: CHEBI:17788 name: polygalacturonate alt_id: CHEBI:26181 alt_id: CHEBI:7945 alt_id: CHEBI:14740 alt_id: CHEBI:25859 is_a: CHEBI:25860 relationship: is_conjugate_base_of CHEBI:35576 [Term] id: CHEBI:16412 name: lipopolysaccharides alt_id: CHEBI:25062 alt_id: CHEBI:6494 alt_id: CHEBI:14520 def: "Natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria)." [] synonym: "LPS" RELATED [KEGG COMPOUND:] synonym: "Lipopolysaccharide" RELATED [KEGG COMPOUND:] synonym: "lipopolysaccharide" RELATED [IntEnz:] xref: KEGG COMPOUND:C00338 "KEGG COMPOUND" is_a: CHEBI:35740 is_a: CHEBI:18154 [Term] id: CHEBI:20011 name: 3-deoxyoctulosonyllipopolysaccharides is_a: CHEBI:16412 [Term] id: CHEBI:24169 name: galactosyllipopolysaccharides is_a: CHEBI:16412 [Term] id: CHEBI:27734 name: alpha-D-galactosyl-(1->3)-lipopolysaccharides alt_id: CHEBI:18908 alt_id: CHEBI:522 is_a: CHEBI:24169 [Term] id: CHEBI:24290 name: glucosyllipopolysaccharides is_a: CHEBI:16412 [Term] id: CHEBI:27606 name: D-glucosyllipopolysaccharides alt_id: CHEBI:21012 alt_id: CHEBI:4176 is_a: CHEBI:24290 [Term] id: CHEBI:27516 name: alpha-D-glucosyllipopolysaccharides alt_id: CHEBI:10251 alt_id: CHEBI:22394 is_a: CHEBI:27606 [Term] id: CHEBI:17940 name: N-acetyl-beta-D-mannosaminouronosyl-(1->4)-lipopolysaccharides alt_id: CHEBI:21597 alt_id: CHEBI:12552 alt_id: CHEBI:7184 is_a: CHEBI:16412 [Term] id: CHEBI:21532 name: N-acetyl-D-glucosaminyllipopolysaccharides is_a: CHEBI:16412 [Term] id: CHEBI:37396 name: proteoglycans alt_id: CHEBI:8582 alt_id: CHEBI:26351 def: "Proteins in which the carbohydrate units are polysaccharides that contain amino sugars. The protein is glycosylated by one or more (up to about 100) glycosaminoglycans." [] synonym: "proteoglycans" EXACT IUPAC_NAME [IUPAC:] synonym: "Proteoglycan" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00866 "KEGG COMPOUND" is_a: CHEBI:18154 [Term] id: CHEBI:26349 name: proteochondroitin sulfates is_a: CHEBI:37396 [Term] id: CHEBI:24499 name: heparan sulfate proteoglycans is_a: CHEBI:37396 [Term] id: CHEBI:24171 name: galactosylproteoglycans is_a: CHEBI:37396 [Term] id: CHEBI:16936 name: 3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylproteins alt_id: CHEBI:11748 alt_id: CHEBI:1678 alt_id: CHEBI:22804 is_a: CHEBI:24171 [Term] id: CHEBI:24161 name: galactosaminylproteoglycans is_a: CHEBI:24171 [Term] id: CHEBI:21020 name: D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycans is_a: CHEBI:24161 [Term] id: CHEBI:21511 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycans is_a: CHEBI:24161 [Term] id: CHEBI:21510 name: N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosylproteoglycans is_a: CHEBI:24171 [Term] id: CHEBI:26866 name: teichoic acids synonym: "teichoic acid" RELATED [IntEnz:] is_a: CHEBI:18154 [Term] id: CHEBI:28640 name: lipoteichoic acid alt_id: CHEBI:6496 alt_id: CHEBI:25063 is_a: CHEBI:26866 [Term] id: CHEBI:28550 name: D-alanyllipoteichoic acid alt_id: CHEBI:20896 alt_id: CHEBI:4090 is_a: CHEBI:28640 [Term] id: CHEBI:33720 name: carbohydrate acids synonym: "carbohydrate acid" RELATED [ChEBI:] is_a: CHEBI:23008 is_a: CHEBI:33575 [Term] id: CHEBI:33507 name: diketoaldonic acids def: "Dioxo carboxylic acids formally derived from aldoses by replacement of two secondary CHOH groups by carbonyl groups." [] synonym: "diketoaldonic acid" RELATED [ChEBI:] is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:18281 name: 2,5-didehydro-D-gluconic acid alt_id: CHEBI:19378 alt_id: CHEBI:1070 synonym: "2,5-Dioxo-D-gluconic acid" RELATED [ChemIDplus:] synonym: "D-threo-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-2,5-Hexodiulosonic acid" RELATED [ChEBI:] synonym: "2,5-Diketogluconic acid" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:2595-33-7 "CAS Registry Number" xref: KEGG COMPOUND:2595-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C02780 "KEGG COMPOUND" is_a: CHEBI:33507 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:11449 [Term] id: CHEBI:24963 name: ketoaldonic acids def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." [] synonym: "ketoaldonic acid" RELATED [ChEBI:] is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:27469 name: 2-dehydro-D-gluconic acid alt_id: CHEBI:1180 alt_id: CHEBI:19669 synonym: "2-Oxogluconic acid" RELATED [ChemIDplus:] synonym: "D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:669-90-9 "CAS Registry Number" xref: KEGG COMPOUND:669-90-9 "CAS Registry Number" xref: KEGG COMPOUND:C06473 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16808 is_a: CHEBI:24963 [Term] id: CHEBI:15925 name: 2-dehydro-3-deoxy-6-phospho-D-gluconic acid alt_id: CHEBI:1051 alt_id: CHEBI:11543 alt_id: CHEBI:11551 alt_id: CHEBI:19522 alt_id: CHEBI:12227 synonym: "3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate" RELATED [ChemIDplus:] synonym: "3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Kdpg intermediate" RELATED [ChemIDplus:] synonym: "2-Dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-Keto-3-deoxy-6-phosphogluconate" RELATED [KEGG COMPOUND:] synonym: "6-Phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-6-phospho-D-gluconate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "2-keto-3-deoxy-6-phosphogluconate" RELATED [ChEBI:] synonym: "6-phospho-2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:27244-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C04442 "KEGG COMPOUND" is_a: CHEBI:24962 relationship: has_functional_parent CHEBI:27469 [Term] id: CHEBI:27583 name: 2-dehydro-D-glucono-1,5-lactone alt_id: CHEBI:19540 alt_id: CHEBI:1067 is_a: CHEBI:37427 relationship: has_functional_parent CHEBI:27469 [Term] id: CHEBI:2229 name: 6-phospho-2-dehydro-D-gluconic acid synonym: "2-Dehydro-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-O-phosphono-D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructosonic acid" RELATED [ChEBI:] synonym: "6-Phospho-2-dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1/f/h11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01218 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27469 is_a: CHEBI:24962 relationship: is_conjugate_acid_of CHEBI:15865 [Term] id: CHEBI:22652 name: ascorbic acid is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:22651 [Term] id: CHEBI:17803 name: D-erythro-ascorbic acid alt_id: CHEBI:12889 alt_id: CHEBI:20925 alt_id: CHEBI:4272 synonym: "(5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-ascorbic acid" EXACT [IntEnz:] synonym: "D-erythro-Ascorbate" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)C(O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:82335 "Beilstein Registry Number" xref: KEGG COMPOUND:C06316 "KEGG COMPOUND" is_a: CHEBI:22652 [Term] id: CHEBI:16504 name: monodehydroascorbic acid alt_id: CHEBI:25385 alt_id: CHEBI:14614 alt_id: CHEBI:6981 synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "monodehydroascorbic acid" EXACT [IntEnz:] synonym: "Monodehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "C6H7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O]C1=C(O)C(=O)O[C@@H]1[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01041 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22652 [Term] id: CHEBI:2869 name: ascorbic acid 2-sulfate is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:22652 [Term] id: CHEBI:17242 name: dehydroascorbic acid alt_id: CHEBI:4358 alt_id: CHEBI:14108 alt_id: CHEBI:23592 synonym: "5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "dehydroascorbic acid" EXACT [IntEnz:] synonym: "dehydroascorbates" RELATED [ChEBI:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)C1OC(=O)C(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:490-83-5 "CAS Registry Number" xref: KEGG COMPOUND:C00425 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22652 is_a: CHEBI:47016 [Term] id: CHEBI:27956 name: L-dehydroascorbic acid alt_id: CHEBI:21279 alt_id: CHEBI:6210 alt_id: CHEBI:21280 synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" RELATED [ChemIDplus:] synonym: "DHAA" RELATED [ChemIDplus:] synonym: "dehydro-L-ascorbic acid" RELATED [ChemIDplus:] synonym: "dehydroascorbic acid" RELATED [ChemIDplus:] synonym: "oxidized ascorbic acid" RELATED [ChemIDplus:] synonym: "oxidized vitamin C" RELATED [ChemIDplus:] synonym: "L-Dehydroascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Dehydroascorbic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:490-83-5 "CAS Registry Number" xref: Beilstein:84277 "Beilstein Registry Number" xref: Gmelin:51038 "Gmelin Registry Number" xref: KEGG COMPOUND:C05422 "KEGG COMPOUND" is_a: CHEBI:23354 is_a: CHEBI:17242 relationship: has_functional_parent CHEBI:29073 is_a: CHEBI:21241 [Term] id: CHEBI:29073 name: L-ascorbic acid alt_id: CHEBI:40892 alt_id: CHEBI:2868 alt_id: CHEBI:21240 synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "acido ascorbico" RELATED INN [ChemIDplus:] synonym: "L-(+)-ascorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Ascorbicap" RELATED [KEGG DRUG:] synonym: "Ascorbinsaeure" RELATED [ChEBI:] synonym: "acide ascorbique" RELATED INN [ChemIDplus:] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus:] synonym: "acidum ascorbinicum" RELATED [ChemIDplus:] synonym: "ascorbic acid" RELATED INN [KEGG DRUG:] synonym: "ASCORBIC ACID" RELATED [MSDchem:] synonym: "Ascorbic acid" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbate" RELATED [KEGG COMPOUND:] synonym: "L-Ascorbic acid" EXACT [KEGG COMPOUND:] synonym: "Vitamin C" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:4087 "Gmelin Registry Number" xref: ChemIDplus:50-81-7 "CAS Registry Number" xref: KEGG COMPOUND:50-81-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-81-7 "CAS Registry Number" xref: Beilstein:84272 "Beilstein Registry Number" xref: KEGG DRUG:D00018 "KEGG DRUG" xref: MSDchem:ASC "MSDchem" xref: KEGG COMPOUND:50-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C00072 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:38290 is_a: CHEBI:27314 is_a: CHEBI:22652 is_a: CHEBI:21241 is_a: CHEBI:23354 [Term] id: CHEBI:18104 name: 2-dehydro-3-deoxy-D-fuconic acid alt_id: CHEBI:1055 alt_id: CHEBI:19526 alt_id: CHEBI:11546 synonym: "3,6-dideoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-fuconate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [ChEBI:] synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [IntEnz:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06159 "KEGG COMPOUND" is_a: CHEBI:24963 is_a: CHEBI:33756 relationship: has_functional_parent CHEBI:16824 [Term] id: CHEBI:16950 name: 2-dehydro-3-deoxy-L-fuconic acid alt_id: CHEBI:1062 alt_id: CHEBI:19535 synonym: "3,6-dideoxy-L-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03827 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:37448 is_a: CHEBI:33756 relationship: has_functional_parent CHEBI:17291 [Term] id: CHEBI:17028 name: 2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:11547 alt_id: CHEBI:1056 alt_id: CHEBI:19527 synonym: "3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-galactonate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-galactonate" RELATED [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01216 "KEGG COMPOUND" is_a: CHEBI:33777 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:24149 [Term] id: CHEBI:19543 name: 2-dehydro-L-idonic acid synonym: "2-Keto-L-gulonic acid" RELATED [ChemIDplus:] synonym: "2-Oxo-l-gulonic acid" RELATED [ChemIDplus:] synonym: "3-keto-L-Gulonic acid" RELATED [ChemIDplus:] synonym: "L-xylo-hex-2-ulosonic acid" RELATED [IUPAC:] synonym: "L-sorbosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylohexulosonic acid" RELATED [ChemIDplus:] synonym: "L-xylo-2-Hexulosonic acid" RELATED [ChemIDplus:] synonym: "C6H10O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1726798 "Beilstein Registry Number" xref: ChemIDplus:526-98-7 "CAS Registry Number" xref: KEGG COMPOUND:526-98-7 "CAS Registry Number" is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:21336 relationship: is_conjugate_acid_of CHEBI:36602 relationship: has_functional_parent CHEBI:16154 [Term] id: CHEBI:18078 name: 2-dehydro-3-deoxy-L-rhamnonic acid alt_id: CHEBI:19537 alt_id: CHEBI:11558 alt_id: CHEBI:1064 synonym: "2-dehydro-3,6-dideoxy-L-mannonate" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-L-rhamnonate" RELATED [ChEBI:] synonym: "2-dehydro-3-deoxy-L-rhamnonic acid" EXACT [IntEnz:] synonym: "2-Dehydro-3-deoxy-L-rhamnonate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03979 "KEGG COMPOUND" is_a: CHEBI:33781 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:21376 [Term] id: CHEBI:17647 name: 2-dehydro-3-deoxy-L-arabinonic acid alt_id: CHEBI:19533 alt_id: CHEBI:1061 synonym: "2-dehydro-3-deoxy-L-pentonic acid" RELATED [ChEBI:] synonym: "3-deoxy-L-pent-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-L-arabinonic acid" EXACT [ChEBI:] synonym: "2-Dehydro-3-deoxy-L-arabinonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-L-pentonate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00684 "KEGG COMPOUND" is_a: CHEBI:24963 relationship: is_conjugate_acid_of CHEBI:35173 is_a: CHEBI:33843 relationship: has_functional_parent CHEBI:33510 relationship: is_enantiomer_of CHEBI:1060 [Term] id: CHEBI:17426 name: 5-dehydro-D-gluconic acid alt_id: CHEBI:12121 alt_id: CHEBI:20564 alt_id: CHEBI:12120 alt_id: CHEBI:2051 synonym: "D-xylo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-D-gluconate" RELATED [ChEBI:] synonym: "5-dehydro-D-gluconic acid" EXACT [IntEnz:] synonym: "5-Dehydro-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "5-Dehydrogluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01062 "KEGG COMPOUND" is_a: CHEBI:33772 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16622 name: 3-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:11774 alt_id: CHEBI:19990 alt_id: CHEBI:1481 synonym: "2-deoxy-D-erythro-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dehydro-2-deoxy-D-gluconic acid" EXACT [IntEnz:] synonym: "3-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "3-Dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03926 "KEGG COMPOUND" is_a: CHEBI:33772 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:17032 name: 2-dehydro-3-deoxy-D-gluconic acid alt_id: CHEBI:19530 alt_id: CHEBI:1059 alt_id: CHEBI:11550 synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00204 "KEGG COMPOUND" is_a: CHEBI:33772 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16142 name: 3-dehydro-L-gulonic acid alt_id: CHEBI:1482 alt_id: CHEBI:19992 alt_id: CHEBI:11777 synonym: "L-xylo-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydro-L-gulonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-gulonate" RELATED [ChEBI:] synonym: "3-dehydro-L-gulonic acid" EXACT [IntEnz:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00618 "KEGG COMPOUND" is_a: CHEBI:33840 is_a: CHEBI:24963 relationship: has_functional_parent CHEBI:16154 [Term] id: CHEBI:49039 name: 3-dehydro-L-gulonic acid 6-phosphate synonym: "3-Dehydro-L-gulonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-gulonic acid 6-phosphate" EXACT [IntEnz:] synonym: "6-O-phosphono-L-xylo-hex-3-ulosonic acid" RELATED [IUPAC:] synonym: "L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1/f/h11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14899 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16142 [Term] id: CHEBI:25508 name: neuraminic acids is_a: CHEBI:24963 is_a: CHEBI:28963 relationship: is_conjugate_acid_of CHEBI:25506 [Term] id: CHEBI:26667 name: sialic acids def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." [] is_a: CHEBI:25508 [Term] id: CHEBI:21664 name: N-acylneuraminic acids is_a: CHEBI:26667 [Term] id: CHEBI:21622 name: N-acetylneuraminic acids is_a: CHEBI:21664 [Term] id: CHEBI:28695 name: N-acetyl-2,7-anhydro-alpha-neuraminic acid alt_id: CHEBI:960 alt_id: CHEBI:45584 alt_id: CHEBI:19406 synonym: "(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" RELATED [IUPAC:] synonym: "5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-Anhydro-alpha-N-acetylneuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,17H" RELATED InChI [ChEBI:] xref: ChemIDplus:95574-95-1 "CAS Registry Number" xref: KEGG COMPOUND:C04521 "KEGG COMPOUND" is_a: CHEBI:22558 is_a: CHEBI:21622 [Term] id: CHEBI:28062 name: 2-deoxy-2,3-dehydro-N-acetylneuraminic acid alt_id: CHEBI:1073 alt_id: CHEBI:19548 synonym: "5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-2,3-dehydro-N-acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "C11H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] xref: Beilstein:1324941 "Beilstein Registry Number" xref: KEGG COMPOUND:C04580 "KEGG COMPOUND" is_a: CHEBI:21622 [Term] id: CHEBI:17012 name: N-acetylneuraminic acid alt_id: CHEBI:21620 alt_id: CHEBI:7214 synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "N-Acetylneuraminic acid" EXACT [KEGG COMPOUND:] synonym: "Neu5Ac" RELATED [KEGG COMPOUND:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] xref: Beilstein:2951361 "Beilstein Registry Number" xref: KEGG COMPOUND:131-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C00270 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35418 is_a: CHEBI:21622 [Term] id: CHEBI:45744 name: N-acetyl-beta-neuraminic acid synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [MSDchem:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Neu5Ac" RELATED [ChEBI:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] xref: Beilstein:8134650 "Beilstein Registry Number" xref: MSDchem:SLB "MSDchem" is_a: CHEBI:17012 relationship: has_functional_parent CHEBI:49022 [Term] id: CHEBI:49026 name: N-acetyl-alpha-neuraminic acid alt_id: CHEBI:49025 alt_id: CHEBI:45493 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Neu5Ac" RELATED [ChEBI:] synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" RELATED [MSDchem:] synonym: "O-SIALIC ACID" RELATED [MSDchem:] synonym: "C11H19NO9" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,18H" RELATED InChI [ChEBI:] xref: Beilstein:1689968 "Beilstein Registry Number" xref: MSDchem:SIA "MSDchem" is_a: CHEBI:17012 relationship: has_functional_parent CHEBI:49024 [Term] id: CHEBI:21652 name: N-acyl-O-acetylneuraminic acids synonym: "N-acyl-O-acetylneuraminic acid" RELATED [ChEBI:] is_a: CHEBI:26667 [Term] id: CHEBI:21569 name: N-acetyl-O-acetylneuraminic acids synonym: "N-acetyl-O-acetylneuraminic acid" RELATED [ChEBI:] is_a: CHEBI:21652 [Term] id: CHEBI:32844 name: N-acetyl-4-O-acetylneuraminic acid alt_id: CHEBI:21496 alt_id: CHEBI:7106 synonym: "4-O-acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:16655-75-7 "CAS Registry Number" xref: Beilstein:5630815 "Beilstein Registry Number" xref: KEGG COMPOUND:C04015 "KEGG COMPOUND" is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:29006 [Term] id: CHEBI:21498 name: N-acetyl-7-O-acetylneuraminic acid synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)C(O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10+,11+,13-/m0/s1/f/h14,20H" RELATED InChI [ChEBI:] is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:28944 [Term] id: CHEBI:21500 name: N-acetyl-9-O-acetylneuraminic acid synonym: "5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Anana" RELATED [ChemIDplus:] synonym: "9-O-Acetyl-N-acetylneuraminic acid" RELATED [ChemIDplus:] synonym: "9-O-Acetylsialic acid" RELATED [ChemIDplus:] synonym: "C13H21NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1/f/h14,20H" RELATED InChI [ChEBI:] xref: ChemIDplus:55717-54-9 "CAS Registry Number" xref: ChEBI:C04017 "KEGG COMPOUND" is_a: CHEBI:21569 relationship: is_conjugate_acid_of CHEBI:28999 [Term] id: CHEBI:49018 name: neuraminic acid is_a: CHEBI:25508 [Term] id: CHEBI:27851 name: keto-neuraminic acid alt_id: CHEBI:25507 synonym: "(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:1714200 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:25505 is_a: CHEBI:49018 [Term] id: CHEBI:28879 name: 9-O-acetylneuraminic acid alt_id: CHEBI:21939 alt_id: CHEBI:7672 synonym: "9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetylated sialic acid" RELATED [KEGG COMPOUND:] synonym: "O-Acetylneuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C11H19NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03525 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27851 relationship: has_functional_parent CHEBI:7539 [Term] id: CHEBI:7539 name: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid synonym: "5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG COMPOUND:] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Neuraminic acid" RELATED [KEGG COMPOUND:] synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:114-04-5 "CAS Registry Number" xref: Beilstein:5566098 "Beilstein Registry Number" xref: KEGG COMPOUND:C06469 "KEGG COMPOUND" is_a: CHEBI:49018 [Term] id: CHEBI:49022 name: beta-neuraminic acid synonym: "5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2508435 "Beilstein Registry Number" is_a: CHEBI:7539 [Term] id: CHEBI:49024 name: alpha-neuraminic acid synonym: "5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:7539 [Term] id: CHEBI:27972 name: 2-deoxy-D-gluc-5-ulosonic acid alt_id: CHEBI:19550 alt_id: CHEBI:1074 synonym: "2-deoxy-5-keto-D-gluconic acid" RELATED [IntEnz:] synonym: "2-deoxy-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-5-keto-D-gluconic acid" RELATED [KEGG COMPOUND:] synonym: "DKH" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06892 "KEGG COMPOUND" is_a: CHEBI:24963 [Term] id: CHEBI:16943 name: 3-dehydro-L-threonic acid alt_id: CHEBI:1483 alt_id: CHEBI:11778 alt_id: CHEBI:19993 synonym: "(2R)-2,4-dihydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydro-L-threonate" RELATED [KEGG COMPOUND:] synonym: "3-dehydro-L-threonic acid" EXACT [IntEnz:] synonym: "3-dehydro-L-threonate" RELATED [ChEBI:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03064 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15908 is_a: CHEBI:24963 [Term] id: CHEBI:11791 name: 3-deoxy-D-manno-octulosonic acid synonym: "3-deoxy-D-manno-octulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxyoctulosonic acid" RELATED [IntEnz:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:24963 [Term] id: CHEBI:32817 name: keto-3-deoxy-D-manno-octulosonic acid alt_id: CHEBI:20007 alt_id: CHEBI:1493 synonym: "3-deoxy-D-manno-2-octulosonic acid" RELATED [ChemIDplus:] synonym: "keto-3-deoxy-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-2-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-octulosonate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxyoctulosonic acid" RELATED [KEGG COMPOUND:] synonym: "KDO" RELATED [KEGG COMPOUND:] synonym: "C8H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10149-14-1 "CAS Registry Number" xref: Beilstein:2455316 "Beilstein Registry Number" xref: KEGG COMPOUND:C01187 "KEGG COMPOUND" is_a: CHEBI:11791 relationship: is_conjugate_acid_of CHEBI:16064 [Term] id: CHEBI:43577 name: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid synonym: "3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID" RELATED [MSDchem:] synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O8" RELATED FORMULA [ChEBI:] xref: Beilstein:4234215 "Beilstein Registry Number" xref: Beilstein:4843253 "Beilstein Registry Number" xref: MSDchem:KDO "MSDchem" is_a: CHEBI:11791 [Term] id: CHEBI:22301 name: aldonic acids def: "Aldonic acids are polyhydroxy acids having the general formula HOCH2[CH(OH)]nC(=O)OH and therefore derived from an aldose by oxidation of the aldehyde function, e.g. D-gluconic acid." [] synonym: "aldonic acid" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:33720 [Term] id: CHEBI:33752 name: hexonic acids synonym: "aldohexonic acids" RELATED [ChEBI:] synonym: "hexonic acid" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:33776 name: mannonic acids is_a: CHEBI:33752 [Term] id: CHEBI:21056 name: 2-amino-2-deoxy-D-mannonic acid synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannosaminic acid" RELATED [ChEBI:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:33776 relationship: has_functional_parent CHEBI:33076 [Term] id: CHEBI:28110 name: N-acetyl-D-mannosaminolactone alt_id: CHEBI:21540 alt_id: CHEBI:7143 synonym: "2-acetamido-2-deoxy-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-mannosaminolactone" EXACT [KEGG COMPOUND:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03776 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21056 is_a: CHEBI:21643 [Term] id: CHEBI:27828 name: N-glycoloyl-D-mannosaminolactone alt_id: CHEBI:21724 alt_id: CHEBI:7290 synonym: "2-deoxy-2-glycoloylamino-D-mannono-1,5-lactone" RELATED [IUPAC:] synonym: "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]-2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "N-Glycolyl-D-mannosaminolactone" RELATED [KEGG COMPOUND:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03948 "KEGG COMPOUND" is_a: CHEBI:21643 relationship: has_functional_parent CHEBI:21056 [Term] id: CHEBI:21054 name: mannonic acid relationship: is_conjugate_acid_of CHEBI:33526 is_a: CHEBI:33776 [Term] id: CHEBI:33076 name: D-mannonic acid alt_id: CHEBI:49545 alt_id: CHEBI:21053 alt_id: CHEBI:4206 synonym: "D-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannonate" RELATED [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:642-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C00514 "KEGG COMPOUND" is_a: CHEBI:21054 relationship: is_conjugate_acid_of CHEBI:17767 [Term] id: CHEBI:33756 name: fuconic acids is_a: CHEBI:33752 [Term] id: CHEBI:24116 name: fuconic acid synonym: "6-deoxygalactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24115 is_a: CHEBI:33756 [Term] id: CHEBI:16824 name: D-fuconic acid alt_id: CHEBI:20939 alt_id: CHEBI:4127 synonym: "6-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01680 "KEGG COMPOUND" is_a: CHEBI:24116 relationship: is_conjugate_acid_of CHEBI:35372 [Term] id: CHEBI:28381 name: D-fucono-1,4-lactone alt_id: CHEBI:4128 alt_id: CHEBI:20940 relationship: has_functional_parent CHEBI:16824 is_a: CHEBI:24117 [Term] id: CHEBI:17291 name: L-fuconic acid alt_id: CHEBI:43743 alt_id: CHEBI:21292 alt_id: CHEBI:6217 alt_id: CHEBI:13101 synonym: "6-deoxy-L-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fuconic acid" EXACT [ChEBI:] synonym: "L-Fuconate" RELATED [KEGG COMPOUND:] synonym: "L-fuconic acid" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1724572 "Beilstein Registry Number" xref: KEGG COMPOUND:26372-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C01720 "KEGG COMPOUND" is_a: CHEBI:24116 relationship: is_conjugate_acid_of CHEBI:21291 [Term] id: CHEBI:33777 name: galactonic acids is_a: CHEBI:33752 [Term] id: CHEBI:24157 name: galactosaminic acid synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33777 relationship: has_functional_parent CHEBI:24149 relationship: is_conjugate_acid_of CHEBI:33531 [Term] id: CHEBI:46641 name: D-galactosaminic acid synonym: "2-amino-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1726035 "Beilstein Registry Number" is_a: CHEBI:24157 relationship: is_conjugate_acid_of CHEBI:46642 [Term] id: CHEBI:24149 name: galactonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24148 is_a: CHEBI:33777 [Term] id: CHEBI:16534 name: D-galactonic acid alt_id: CHEBI:4132 synonym: "D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:576-36-3 "CAS Registry Number" xref: KEGG COMPOUND:C00880 "KEGG COMPOUND" is_a: CHEBI:24149 relationship: is_conjugate_acid_of CHEBI:12931 [Term] id: CHEBI:17860 name: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid alt_id: CHEBI:19528 alt_id: CHEBI:1057 alt_id: CHEBI:11548 synonym: "6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-galactonate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01286 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 is_a: CHEBI:24962 [Term] id: CHEBI:15945 name: D-galactono-1,5-lactone alt_id: CHEBI:12933 alt_id: CHEBI:39544 alt_id: CHEBI:20950 alt_id: CHEBI:4134 synonym: "D-galactonic acid delta-lactone" RELATED [JCBN:] synonym: "D-galactono-1,5-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactonolactone" RELATED [IntEnz:] synonym: "D-Galactono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Galactono-8-lactone" RELATED [KEGG COMPOUND:] synonym: "D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02669 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 is_a: CHEBI:24150 [Term] id: CHEBI:15895 name: D-galactono-1,4-lactone alt_id: CHEBI:12932 alt_id: CHEBI:20949 alt_id: CHEBI:4133 synonym: "1,4-D-Galactonolactone" RELATED [ChemIDplus:] synonym: "D-galactonic acid gamma-lactone" RELATED [JCBN:] synonym: "D-galactonic acid, gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "D-galactono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-galactono-1,4-lactone" EXACT [IntEnz:] synonym: "D-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "gamma-D-Galactonolactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:2782-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C03383 "KEGG COMPOUND" is_a: CHEBI:24150 relationship: has_functional_parent CHEBI:16534 [Term] id: CHEBI:38440 name: N-acetyl-D-galactosaminic acid synonym: "2-acetamido-2-deoxy-D-galactonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1/f/h9,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03408 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16534 relationship: is_conjugate_acid_of CHEBI:28655 [Term] id: CHEBI:37425 name: L-galactonic acid is_a: CHEBI:24149 [Term] id: CHEBI:17464 name: L-galactono-1,4-lactone alt_id: CHEBI:21297 alt_id: CHEBI:6221 alt_id: CHEBI:13106 synonym: "(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-galactono-1,4-lactone" EXACT [IntEnz:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1668-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01115 "KEGG COMPOUND" is_a: CHEBI:24150 relationship: has_functional_parent CHEBI:37425 [Term] id: CHEBI:33772 name: gluconic acids is_a: CHEBI:33752 [Term] id: CHEBI:17784 name: 2-amino-2-deoxy-D-gluconic acid alt_id: CHEBI:20996 alt_id: CHEBI:20991 alt_id: CHEBI:990 synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "2-amino-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosaminate" RELATED [ChEBI:] synonym: "2-Amino-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "D-Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "D-Glucosaminic acid" RELATED [KEGG COMPOUND:] synonym: "Glucosaminate" RELATED [KEGG COMPOUND:] synonym: "C6H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3646-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C03752 "KEGG COMPOUND" is_a: CHEBI:33772 relationship: is_conjugate_acid_of CHEBI:33805 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16948 name: N-acetyl-D-glucosaminic acid alt_id: CHEBI:21516 alt_id: CHEBI:12562 alt_id: CHEBI:7122 synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:29024-90-6 "CAS Registry Number" xref: Beilstein:50257-06-2 "CAS Registry Number" xref: Beilstein:50257-10-8 "CAS Registry Number" xref: KEGG COMPOUND:C01133 "KEGG COMPOUND" is_a: CHEBI:33772 relationship: has_functional_parent CHEBI:33198 relationship: is_conjugate_acid_of CHEBI:38439 [Term] id: CHEBI:24266 name: gluconic acid synonym: "C6H11O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24265 is_a: CHEBI:33772 [Term] id: CHEBI:33198 name: D-gluconic acid alt_id: CHEBI:4157 alt_id: CHEBI:42715 alt_id: CHEBI:20986 synonym: "D-Gluconsaeure" RELATED [ChEBI:] synonym: "D-Glukonsaeure" RELATED [ChEBI:] synonym: "D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gluconic acid" EXACT [KEGG COMPOUND:] synonym: "D-gluco-Hexonic acid" RELATED [KEGG COMPOUND:] synonym: "Dextronic acid" RELATED [ChemIDplus:] synonym: "Gluconic acid" RELATED [ChemIDplus:] synonym: "GLUCONIC ACID" RELATED [MSDchem:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1726055 "Beilstein Registry Number" xref: Gmelin:83545 "Gmelin Registry Number" xref: ChemIDplus:526-95-4 "CAS Registry Number" xref: KEGG COMPOUND:526-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C00257 "KEGG COMPOUND" xref: MSDchem:GCO "MSDchem" is_a: CHEBI:24266 relationship: is_conjugate_acid_of CHEBI:18391 [Term] id: CHEBI:16165 name: D-glucono-1,4-lactone alt_id: CHEBI:12956 alt_id: CHEBI:20987 alt_id: CHEBI:4158 synonym: "D-gluconic acid gamma-lactone" RELATED [JCBN:] synonym: "D-glucono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gluconic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "Glucono-gamma-lactone" RELATED [ChemIDplus:] synonym: "D-glucono-1,4-lactone" EXACT [IntEnz:] synonym: "D-Glucono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:1198-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C03107 "KEGG COMPOUND" is_a: CHEBI:24267 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16217 name: D-glucono-1,5-lactone alt_id: CHEBI:43753 alt_id: CHEBI:12957 alt_id: CHEBI:4159 alt_id: CHEBI:20988 synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "1,5-D-gluconolactone" RELATED [ChemIDplus:] synonym: "delta-D-gluconolactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid delta-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid lactone" RELATED [ChemIDplus:] synonym: "Gluconolactone" RELATED [ChemIDplus:] synonym: "gluconic delta-lactone" RELATED [ChemIDplus:] synonym: "D-glucono-1,5-lactone" EXACT [IntEnz:] synonym: "1,5-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "D-Aldonolactone" RELATED [KEGG COMPOUND:] synonym: "D-Glucono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "D-threo-Aldono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "Glucarolactone" RELATED [KEGG COMPOUND:] synonym: "Gluconic acid lactone" RELATED [KEGG COMPOUND:] synonym: "Gluconic lactone" RELATED [KEGG COMPOUND:] synonym: "delta-Gluconolactone" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:50890 "Gmelin Registry Number" xref: Beilstein:83286 "Beilstein Registry Number" xref: MSDchem:LGC "MSDchem" xref: KEGG COMPOUND:90-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C00198 "KEGG COMPOUND" xref: ChemIDplus:90-80-2 "CAS Registry Number" is_a: CHEBI:24267 relationship: has_functional_parent CHEBI:33198 [Term] id: CHEBI:16938 name: 6-O-phosphono-D-glucono-1,5-lactone alt_id: CHEBI:4160 alt_id: CHEBI:12233 alt_id: CHEBI:20989 alt_id: CHEBI:12958 synonym: "6-phosphonoglucono-delta-lactone" RELATED [ChemIDplus:] synonym: "D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "6-Phospho-D-glucono-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "D-Glucono-1,5-lactone 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-phospho-D-glucono-1,5-lactone" RELATED [IntEnz:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:7176900 "Beilstein Registry Number" xref: KEGG COMPOUND:C01236 "KEGG COMPOUND" xref: ChemIDplus:2641-81-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16217 is_a: CHEBI:37429 [Term] id: CHEBI:33840 name: gulonic acids is_a: CHEBI:33752 [Term] id: CHEBI:24462 name: gulonic acid synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24461 is_a: CHEBI:33840 [Term] id: CHEBI:16154 name: L-gulonic acid alt_id: CHEBI:6235 alt_id: CHEBI:21319 alt_id: CHEBI:21318 synonym: "L-gulonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gulonic acid" RELATED [KEGG COMPOUND:] synonym: "L-Gulonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:526-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00800 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:13115 is_a: CHEBI:24462 [Term] id: CHEBI:17587 name: L-gulono-1,4-lactone alt_id: CHEBI:6236 alt_id: CHEBI:21320 alt_id: CHEBI:13116 synonym: "(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gulonic acid gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-Gulono-gamma-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Gulonolactone" RELATED [KEGG COMPOUND:] synonym: "gamma-Gulonolactone" RELATED [KEGG COMPOUND:] synonym: "L-gulono-1,4-lactone" EXACT [IntEnz:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1128-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C01040 "KEGG COMPOUND" is_a: CHEBI:37433 relationship: has_functional_parent CHEBI:16154 [Term] id: CHEBI:46440 name: 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid relationship: has_functional_parent CHEBI:16154 is_a: CHEBI:46776 is_a: CHEBI:46775 [Term] id: CHEBI:33779 name: idonic acids is_a: CHEBI:33752 [Term] id: CHEBI:21337 name: idonic acid synonym: "L-idonic acids" RELATED [ChEBI:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33529 is_a: CHEBI:33779 [Term] id: CHEBI:21336 name: L-idonic acid synonym: "L-idonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:21337 relationship: is_conjugate_acid_of CHEBI:17796 [Term] id: CHEBI:33781 name: rhamnonic acids is_a: CHEBI:33752 [Term] id: CHEBI:21376 name: rhamnonic acid synonym: "6-deoxymannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:26544 is_a: CHEBI:33781 [Term] id: CHEBI:17937 name: L-rhamnono-1,4-lactone alt_id: CHEBI:13159 alt_id: CHEBI:13156 alt_id: CHEBI:6291 alt_id: CHEBI:6288 alt_id: CHEBI:21377 synonym: "(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-mannono-1,4-lactone" RELATED [ChEBI:] synonym: "L-rhamnono-1,4-lactone" EXACT [IntEnz:] synonym: "L-Rhamno-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "L-Rhamnono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02991 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21376 is_a: CHEBI:26545 [Term] id: CHEBI:17357 name: L-rhamnonic acid alt_id: CHEBI:13158 alt_id: CHEBI:21375 alt_id: CHEBI:6290 synonym: "6-deoxy-L-mannonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-rhamnonic acid" EXACT [IntEnz:] synonym: "L-Rhamnonate" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1724577 "Beilstein Registry Number" xref: KEGG COMPOUND:6422-34-0 "CAS Registry Number" xref: KEGG COMPOUND:C01934 "KEGG COMPOUND" is_a: CHEBI:21376 [Term] id: CHEBI:33841 name: altronic acids is_a: CHEBI:33752 [Term] id: CHEBI:33532 name: altronic acid relationship: is_conjugate_acid_of CHEBI:33530 is_a: CHEBI:33841 [Term] id: CHEBI:46644 name: D-altronic acid synonym: "D-altronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1726061 "Beilstein Registry Number" is_a: CHEBI:33532 relationship: is_conjugate_acid_of CHEBI:17360 [Term] id: CHEBI:33753 name: pentonic acids synonym: "aldopentonic acids" RELATED [ChEBI:] synonym: "pentonic acid" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:33843 name: arabinonic acids is_a: CHEBI:33753 [Term] id: CHEBI:33509 name: arabinonic acid alt_id: CHEBI:22597 alt_id: CHEBI:22596 synonym: "C5H10O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33843 relationship: is_conjugate_acid_of CHEBI:22595 [Term] id: CHEBI:20912 name: D-arabinonic acid synonym: "D-Arabonic acid" RELATED [ChemIDplus:] synonym: "C5H10O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1724262 "Beilstein Registry Number" xref: ChemIDplus:488-30-2 "CAS Registry Number" is_a: CHEBI:33509 relationship: is_conjugate_acid_of CHEBI:16157 relationship: is_enantiomer_of CHEBI:33510 [Term] id: CHEBI:16292 name: D-arabinono-1,4-lactone alt_id: CHEBI:12914 alt_id: CHEBI:4102 alt_id: CHEBI:20913 synonym: "(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-D-Arabinonolactone" RELATED [ChemIDplus:] synonym: "D-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Arabonolactone" RELATED [ChemIDplus:] synonym: "D-arabinono-1,4-lactone" EXACT [IntEnz:] synonym: "D-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:2782-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C00652 "KEGG COMPOUND" is_a: CHEBI:37422 relationship: has_functional_parent CHEBI:20912 [Term] id: CHEBI:1060 name: 2-dehydro-3-deoxy-D-arabinonic acid synonym: "(4S)-4,5-dihydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-arabinonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-pentonate" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-xylonate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1704607 "Beilstein Registry Number" xref: KEGG COMPOUND:C03826 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:20912 relationship: is_enantiomer_of CHEBI:17647 relationship: is_conjugate_acid_of CHEBI:16699 [Term] id: CHEBI:33510 name: L-arabinonic acid alt_id: CHEBI:21230 alt_id: CHEBI:21229 synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1724269 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:20912 is_a: CHEBI:33509 relationship: is_conjugate_acid_of CHEBI:16501 [Term] id: CHEBI:17100 name: L-arabinono-1,4-lactone alt_id: CHEBI:13075 alt_id: CHEBI:6180 alt_id: CHEBI:21231 synonym: "(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinonic acid gamma-lactone" RELATED [ChEBI:] synonym: "L-Arabino-1,4-lactone" RELATED [ChemIDplus:] synonym: "L-Arabinonic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "L-arabinono-1,4-lactone" EXACT [IntEnz:] synonym: "L-Arabinono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "L-arabino-1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:51532-86-6 "CAS Registry Number" xref: Beilstein:82060 "Beilstein Registry Number" xref: KEGG COMPOUND:C01114 "KEGG COMPOUND" is_a: CHEBI:37422 relationship: has_functional_parent CHEBI:33510 [Term] id: CHEBI:33844 name: ribonic acids is_a: CHEBI:33753 [Term] id: CHEBI:33511 name: ribonic acid is_a: CHEBI:33844 [Term] id: CHEBI:21077 name: D-ribonic acid synonym: "D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724264 "Beilstein Registry Number" is_a: CHEBI:33511 relationship: is_conjugate_acid_of CHEBI:17773 [Term] id: CHEBI:41351 name: 2-carboxy-D-arabinitol 1,5-bisphosphate alt_id: CHEBI:36556 alt_id: CHEBI:41348 synonym: "2-carboxy-D-arabinitol 1,5-diphosphate" RELATED [ChemIDplus:] synonym: "2-carboxyarabinitol 1,5-biphosphate" RELATED [ChemIDplus:] synonym: "2-carboxyarabinitol 1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-CARBOXYARABINITOL-1,5-DIPHOSPHATE" RELATED [MSDchem:] synonym: "C6H14O13P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1/f/h9,12-13,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:27442-42-8 "CAS Registry Number" xref: Beilstein:7723528 "Beilstein Registry Number" xref: MSDchem:CAP "MSDchem" relationship: has_functional_parent CHEBI:17077 is_a: CHEBI:37392 relationship: has_functional_parent CHEBI:21077 [Term] id: CHEBI:17541 name: 2-carboxy-D-arabinitol 1-phosphate alt_id: CHEBI:1035 alt_id: CHEBI:11537 alt_id: CHEBI:19494 synonym: "2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-D-arabinitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-carboxy-D-arabinitol 1-phosphate" EXACT [IntEnz:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1/f/h10,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:106777-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C04234 "KEGG COMPOUND" is_a: CHEBI:37392 relationship: has_functional_parent CHEBI:21077 [Term] id: CHEBI:17281 name: 2-deoxyribono-1,4-lactone alt_id: CHEBI:4430 alt_id: CHEBI:14122 alt_id: CHEBI:11571 alt_id: CHEBI:23834 synonym: "OC[C@H]1OC(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:33511 is_a: CHEBI:37434 [Term] id: CHEBI:33845 name: xylonic acids is_a: CHEBI:33753 [Term] id: CHEBI:33828 name: xylonic acid synonym: "rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:27345 is_a: CHEBI:33845 [Term] id: CHEBI:48092 name: L-xylonic acid alt_id: CHEBI:6323 alt_id: CHEBI:46656 synonym: "(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylonate" RELATED [KEGG COMPOUND:] synonym: "L-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05411 "KEGG COMPOUND" xref: Beilstein:3589755 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:28146 is_a: CHEBI:33828 relationship: is_enantiomer_of CHEBI:48093 [Term] id: CHEBI:18118 name: L-xylono-1,4-lactone alt_id: CHEBI:13188 alt_id: CHEBI:6324 alt_id: CHEBI:21422 synonym: "(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylono-1,4-lactone" EXACT [IUPAC:] synonym: "L-xylono-1,4-lactone" EXACT [IntEnz:] synonym: "L-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02994 "KEGG COMPOUND" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48092 [Term] id: CHEBI:48093 name: D-xylonic acid alt_id: CHEBI:46655 alt_id: CHEBI:4262 synonym: "(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylonate" RELATED [KEGG COMPOUND:] synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1724268 "Beilstein Registry Number" xref: KEGG COMPOUND:526-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C00502 "KEGG COMPOUND" is_a: CHEBI:33828 relationship: is_enantiomer_of CHEBI:48092 relationship: is_conjugate_acid_of CHEBI:17746 [Term] id: CHEBI:16392 name: D-xylono-1,4-lactone alt_id: CHEBI:4263 alt_id: CHEBI:21115 alt_id: CHEBI:13030 synonym: "(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylono-1,4-lactone" EXACT [KEGG COMPOUND:] synonym: "D-xylono-1,4-lactone" EXACT [IntEnz:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:82061 "Beilstein Registry Number" xref: KEGG COMPOUND:15384-37-9 "CAS Registry Number" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48093 [Term] id: CHEBI:15867 name: D-xylono-1,5-lactone alt_id: CHEBI:21116 alt_id: CHEBI:13031 alt_id: CHEBI:4264 synonym: "(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylono-1,5-lactone" EXACT [IntEnz:] synonym: "D-Xylono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "D-Xylonolactone" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7020302 "Beilstein Registry Number" xref: KEGG COMPOUND:C02266 "KEGG COMPOUND" is_a: CHEBI:27347 relationship: has_functional_parent CHEBI:48093 [Term] id: CHEBI:33754 name: trionic acids synonym: "aldotrionic acids" RELATED [ChEBI:] synonym: "trionic acid" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:33508 name: glyceric acid alt_id: CHEBI:33846 alt_id: CHEBI:24348 alt_id: CHEBI:24349 synonym: "OCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)" RELATED InChI [ChEBI:] is_a: CHEBI:33754 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:18117 name: 3-ADP-2-phosphoglyceric acid alt_id: CHEBI:19936 alt_id: CHEBI:11732 alt_id: CHEBI:1433 synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ADP-2-phosphoglyceric acid" EXACT [IntEnz:] synonym: "3-(ADP)-2-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "C13H20N5O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33508 is_a: CHEBI:16515 [Term] id: CHEBI:28907 name: 2,3-bisphosphoglyceric acid alt_id: CHEBI:19307 alt_id: CHEBI:873 alt_id: CHEBI:19325 synonym: "2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/f/h4,6-7,9-10H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:33508 is_a: CHEBI:22902 relationship: is_conjugate_acid_of CHEBI:19324 [Term] id: CHEBI:17720 name: 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:19306 alt_id: CHEBI:11417 alt_id: CHEBI:872 synonym: "(2R)-2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bisphospho-D-glycerate" RELATED [ChEBI:] synonym: "2,3-disphospho-D-glycerate" RELATED [ChEBI:] synonym: "2,3-bisphospho-D-glyceric acid" EXACT [IntEnz:] synonym: "2,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "2,3-Disphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "D-Greenwald ester" RELATED [KEGG COMPOUND:] synonym: "DPG" RELATED [KEGG COMPOUND:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01159 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:28907 [Term] id: CHEBI:24344 name: 2-phosphoglyceric acid synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25405 relationship: has_functional_parent CHEBI:33508 [Term] id: CHEBI:17835 name: 2-phospho-D-glyceric acid alt_id: CHEBI:12986 alt_id: CHEBI:11651 alt_id: CHEBI:1267 alt_id: CHEBI:21028 synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phospho-D-glyceric acid" EXACT [IntEnz:] synonym: "2-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "D-Glycerate 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-phospho-D-glycerate" RELATED [ChEBI:] synonym: "D-glycerate 2-phosphate" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](CO)(OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:24344 [Term] id: CHEBI:17050 name: 3-phosphoglyceric acid alt_id: CHEBI:24345 alt_id: CHEBI:11882 alt_id: CHEBI:1659 synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerate 3-phosphates" RELATED [ChEBI:] synonym: "3-phosphoglyceric acid" EXACT [IntEnz:] synonym: "3-Phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00597 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33508 is_a: CHEBI:25405 [Term] id: CHEBI:17794 name: 3-phospho-D-glyceric acid alt_id: CHEBI:1657 alt_id: CHEBI:21029 alt_id: CHEBI:11879 alt_id: CHEBI:12987 alt_id: CHEBI:11880 synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "D-Glycerate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-phospho-D-glycerate" RELATED [ChEBI:] synonym: "D-glycerate 3-phosphate" RELATED [ChEBI:] synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00197 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:17050 [Term] id: CHEBI:32398 name: D-glyceric acid alt_id: CHEBI:21030 alt_id: CHEBI:4187 synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyceric acid" RELATED [KEGG COMPOUND:] synonym: "C3H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721418 "Beilstein Registry Number" xref: KEGG COMPOUND:473-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C00258 "KEGG COMPOUND" is_a: CHEBI:33508 relationship: is_conjugate_acid_of CHEBI:16659 [Term] id: CHEBI:16001 name: 3-phospho-D-glyceroyl dihydrogen phosphate alt_id: CHEBI:1658 alt_id: CHEBI:11881 alt_id: CHEBI:20189 synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" RELATED [KEGG COMPOUND:] synonym: "1,3-Bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "3-Phospho-D-glyceroyl phosphate" RELATED [KEGG COMPOUND:] synonym: "3-phospho-D-glyceroyl phosphate" RELATED [IntEnz:] synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:38168-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C00236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:16826 is_a: CHEBI:22902 [Term] id: CHEBI:28699 name: cyclic 2,3-bisphospho-D-glyceric acid alt_id: CHEBI:3989 alt_id: CHEBI:23442 synonym: "(6R)-2,4-dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Cpp" RELATED [ChemIDplus:] synonym: "2,3-Cyclopyrophosphoglycerate" RELATED [ChemIDplus:] synonym: "Cycl dpg" RELATED [ChemIDplus:] synonym: "Cyclic-2,3-diphosphoglycerate" RELATED [ChemIDplus:] synonym: "Cyclic 2,3-bisphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic 2,3-diphospho-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "Cyclic glycerate-2,3P2" RELATED [KEGG COMPOUND:] synonym: "cDPG" RELATED [KEGG COMPOUND:] synonym: "C3H6O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1/f/h4,6,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:88280-54-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:32398 is_a: CHEBI:22902 [Term] id: CHEBI:33755 name: tetronic acids synonym: "aldotetronic acids" RELATED [ChEBI:] synonym: "tetronic acid" RELATED [ChEBI:] is_a: CHEBI:22301 [Term] id: CHEBI:49060 name: 2,3,4-trihydroxybutanoic acid synonym: "2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2205459 "Beilstein Registry Number" is_a: CHEBI:33755 [Term] id: CHEBI:37654 name: erythronic acid synonym: "rel-(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:1722843 "Beilstein Registry Number" xref: Beilstein:8036291 "Beilstein Registry Number" is_a: CHEBI:49060 [Term] id: CHEBI:37655 name: D-erythronic acid synonym: "(2R,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1722840 "Beilstein Registry Number" is_a: CHEBI:37654 relationship: is_enantiomer_of CHEBI:49058 [Term] id: CHEBI:1656 name: 3-phospho-D-erythronic acid synonym: "OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] is_a: CHEBI:37653 relationship: has_functional_parent CHEBI:37655 [Term] id: CHEBI:49003 name: 4-phospho-D-erythronic acid alt_id: CHEBI:1924 alt_id: CHEBI:41926 synonym: "4-O-phosphono-D-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Phospho-D-erythronate" RELATED [KEGG COMPOUND:] synonym: "4-PHOSPHO-D-ERYTHRONATE" RELATED [MSDchem:] synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:1878433 "Beilstein Registry Number" xref: KEGG COMPOUND:C03393 "KEGG COMPOUND" xref: MSDchem:DEZ "MSDchem" is_a: CHEBI:49055 relationship: is_enantiomer_of CHEBI:49056 relationship: has_functional_parent CHEBI:37655 [Term] id: CHEBI:49058 name: L-erythronic acid synonym: "(2S,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1722839 "Beilstein Registry Number" is_a: CHEBI:37654 relationship: is_enantiomer_of CHEBI:37655 [Term] id: CHEBI:49056 name: 4-phospho-L-erythronic acid synonym: "(2S,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-L-erythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1/f/h7,9-10H" RELATED InChI [ChEBI:] is_a: CHEBI:49055 relationship: is_enantiomer_of CHEBI:49003 relationship: has_functional_parent CHEBI:49058 [Term] id: CHEBI:37653 name: phosphoerythronic acid synonym: "O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:37654 is_a: CHEBI:49062 [Term] id: CHEBI:49055 name: 4-phosphoerythronic acid synonym: "4-O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:37653 [Term] id: CHEBI:26984 name: threonic acid synonym: "(R*,S*)-2,3,4-trihydroxybutanoic acid" RELATED [ChemIDplus:] synonym: "2,3,4-trihydroxy-(threo)-butanoic acid" RELATED [ChemIDplus:] synonym: "rel-(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] xref: Beilstein:1722842 "Beilstein Registry Number" xref: ChemIDplus:3909-12-4 "CAS Registry Number" xref: Beilstein:8036290 "Beilstein Registry Number" is_a: CHEBI:49060 [Term] id: CHEBI:15908 name: L-threonic acid alt_id: CHEBI:13174 alt_id: CHEBI:21402 alt_id: CHEBI:9573 synonym: "(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonic acid" EXACT [IntEnz:] synonym: "L-threonate" RELATED [ChEBI:] synonym: "L-Threonate" RELATED [KEGG COMPOUND:] synonym: "Threonate" RELATED [KEGG COMPOUND:] synonym: "C4H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1722841 "Beilstein Registry Number" xref: ChemIDplus:7306-96-9 "CAS Registry Number" xref: KEGG COMPOUND:7306-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C01620 "KEGG COMPOUND" is_a: CHEBI:26984 relationship: is_enantiomer_of CHEBI:49059 [Term] id: CHEBI:41917 name: 4-phospho-L-threonic acid synonym: "(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-L-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1/f/h7,9-10H" RELATED InChI [ChEBI:] xref: MSDchem:DER "MSDchem" relationship: has_functional_parent CHEBI:15908 is_a: CHEBI:49064 relationship: is_enantiomer_of CHEBI:49069 [Term] id: CHEBI:49059 name: D-threonic acid synonym: "(2S,3R)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1722838 "Beilstein Registry Number" is_a: CHEBI:26984 relationship: is_enantiomer_of CHEBI:15908 relationship: is_conjugate_acid_of CHEBI:45912 [Term] id: CHEBI:22290 name: aldaric acids def: "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups." [] synonym: "aldaric acid" RELATED [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:33720 [Term] id: CHEBI:24577 name: hexaric acids synonym: "hexaric acid" RELATED [ChEBI:] is_a: CHEBI:22290 [Term] id: CHEBI:33872 name: allaric acids is_a: CHEBI:24577 [Term] id: CHEBI:22285 name: allaric acid synonym: "meso-allaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:33872 relationship: is_conjugate_acid_of CHEBI:35383 [Term] id: CHEBI:33797 name: glucaric acids is_a: CHEBI:24577 [Term] id: CHEBI:17301 name: glucaric acid alt_id: CHEBI:5393 alt_id: CHEBI:24258 synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glucosaccharic acid" RELATED [ChemIDplus:] synonym: "tetrahydroxyadipic acid" RELATED [ChemIDplus:] synonym: "Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:1728123 "Beilstein Registry Number" xref: ChemIDplus:25525-21-7 "CAS Registry Number" xref: KEGG COMPOUND:C00767 "KEGG COMPOUND" is_a: CHEBI:33797 relationship: is_conjugate_acid_of CHEBI:35392 [Term] id: CHEBI:17470 name: 2-O-caffeoylglucaric acid alt_id: CHEBI:19429 alt_id: CHEBI:1227 alt_id: CHEBI:11484 synonym: "2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-O-caffeoylglucarate" RELATED [ChEBI:] synonym: "2-O-Caffeoylglucarate" RELATED [KEGG COMPOUND:] synonym: "2-O-caffeoylglucaric acid" EXACT [IntEnz:] synonym: "C15H16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03062 "KEGG COMPOUND" is_a: CHEBI:33797 relationship: has_functional_parent CHEBI:17301 [Term] id: CHEBI:17849 name: glucarolactone alt_id: CHEBI:5394 alt_id: CHEBI:24259 alt_id: CHEBI:14312 synonym: "glucarolactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucarolactone" EXACT [KEGG COMPOUND:] synonym: "glucarolactone" EXACT [IntEnz:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02152 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17301 is_a: CHEBI:37426 [Term] id: CHEBI:16025 name: O-sinapoylglucarolactone alt_id: CHEBI:7703 alt_id: CHEBI:12698 alt_id: CHEBI:21974 relationship: has_functional_parent CHEBI:17849 [Term] id: CHEBI:16681 name: O-sinapoylglucaric acid alt_id: CHEBI:21973 alt_id: CHEBI:12697 alt_id: CHEBI:7702 synonym: "O-sinapoylglucaric acid" EXACT [IntEnz:] synonym: "O-Sinapoylglucarate" RELATED [KEGG COMPOUND:] synonym: "C17H20O12" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02866 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17301 relationship: has_functional_parent CHEBI:15714 [Term] id: CHEBI:46638 name: O-sinapoyl-D-glucaric acid synonym: "C17H20O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:16681 [Term] id: CHEBI:49198 name: 2-O-sinapoyl-D-glucaric acid synonym: "2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1/f/h23,25H" RELATED InChI [ChEBI:] is_a: CHEBI:46638 [Term] id: CHEBI:16002 name: D-glucaric acid alt_id: CHEBI:4155 alt_id: CHEBI:20982 synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "saccharic acid" RELATED [NIST Chemistry WebBook:] synonym: "D-Glucaric acid" EXACT [KEGG COMPOUND:] synonym: "D-Glucosaccharic acid" RELATED [KEGG COMPOUND:] synonym: "L-Gularic acid" RELATED [KEGG COMPOUND:] synonym: "d-Saccharic acid" RELATED [KEGG COMPOUND:] synonym: "D-glucaric acid" EXACT [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1728113 "Beilstein Registry Number" xref: Gmelin:604332 "Gmelin Registry Number" xref: ChemIDplus:87-73-0 "CAS Registry Number" xref: NIST Chemistry WebBook:87-73-0 "CAS Registry Number" xref: KEGG COMPOUND:87-73-0 "CAS Registry Number" xref: KEGG COMPOUND:C00818 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:33801 relationship: is_enantiomer_of CHEBI:47537 is_a: CHEBI:17301 [Term] id: CHEBI:17305 name: 2-dehydro-3-deoxy-D-glucaric acid alt_id: CHEBI:1058 alt_id: CHEBI:11549 alt_id: CHEBI:19529 synonym: "3-deoxy-D-erythro-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydro-3-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "2-dehydro-3-deoxy-D-glucaric acid" EXACT [IntEnz:] synonym: "2-dehydro-3-deoxy-D-glucarate" RELATED [ChEBI:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03921 "KEGG COMPOUND" is_a: CHEBI:33797 relationship: has_functional_parent CHEBI:16002 [Term] id: CHEBI:16369 name: 5-dehydro-4-deoxy-D-glucaric acid alt_id: CHEBI:2048 alt_id: CHEBI:12117 alt_id: CHEBI:20561 synonym: "3-deoxy-L-threo-hex-2-ulosaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:] synonym: "5-dehydro-4-deoxy-D-glucaric acid" EXACT [IntEnz:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16002 relationship: is_conjugate_acid_of CHEBI:35453 [Term] id: CHEBI:47537 name: L-glucaric acid alt_id: CHEBI:21300 alt_id: CHEBI:47536 synonym: "(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glucaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-GLUCARIC ACID" EXACT [MSDchem:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1728120 "Beilstein Registry Number" xref: MSDchem:LGT "MSDchem" is_a: CHEBI:17301 relationship: is_enantiomer_of CHEBI:16002 [Term] id: CHEBI:33873 name: idaric acids is_a: CHEBI:24577 [Term] id: CHEBI:24765 name: idaric acid synonym: "C6H10O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33873 relationship: is_conjugate_acid_of CHEBI:35384 [Term] id: CHEBI:21041 name: D-idaric acid synonym: "D-idaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:24765 relationship: is_enantiomer_of CHEBI:21333 relationship: is_conjugate_acid_of CHEBI:35386 [Term] id: CHEBI:21333 name: L-idaric acid synonym: "L-idaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:24765 relationship: is_enantiomer_of CHEBI:21041 relationship: is_conjugate_acid_of CHEBI:35387 [Term] id: CHEBI:33874 name: mannaric acids is_a: CHEBI:24577 [Term] id: CHEBI:25161 name: mannaric acid is_a: CHEBI:33874 relationship: is_conjugate_acid_of CHEBI:35388 [Term] id: CHEBI:21049 name: D-mannaric acid synonym: "D-mannaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1728112 "Beilstein Registry Number" is_a: CHEBI:25161 relationship: is_conjugate_acid_of CHEBI:21048 relationship: is_enantiomer_of CHEBI:21359 [Term] id: CHEBI:21359 name: L-mannaric acid synonym: "L-mannaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1728121 "Beilstein Registry Number" is_a: CHEBI:25161 relationship: is_conjugate_acid_of CHEBI:21358 relationship: is_enantiomer_of CHEBI:21049 [Term] id: CHEBI:33875 name: altraric acids synonym: "talaric acids" RELATED [ChEBI:] is_a: CHEBI:24577 [Term] id: CHEBI:26847 name: altraric acid synonym: "talaric acid" RELATED [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33875 relationship: is_conjugate_acid_of CHEBI:35389 [Term] id: CHEBI:21101 name: D-altraric acid synonym: "D-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talaric acid" RELATED [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:26847 relationship: is_conjugate_acid_of CHEBI:21100 relationship: is_enantiomer_of CHEBI:21398 [Term] id: CHEBI:21398 name: L-altraric acid synonym: "L-altraric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-talaric acid" RELATED [ChEBI:] synonym: "C6H10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:26847 relationship: is_conjugate_acid_of CHEBI:21397 relationship: is_enantiomer_of CHEBI:21101 [Term] id: CHEBI:24138 name: galactaric acids is_a: CHEBI:24577 [Term] id: CHEBI:30852 name: galactaric acid alt_id: CHEBI:5250 alt_id: CHEBI:4130 alt_id: CHEBI:24137 synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido galactarico" RELATED [ChEBI:] synonym: "acido mucico" RELATED [ChEBI:] synonym: "meso-galactaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactarsaeure" RELATED [ChEBI:] synonym: "Galaktarsaeure" RELATED [ChEBI:] synonym: "Mucinsaeure" RELATED [ChEBI:] synonym: "Galactaric acid" EXACT [KEGG COMPOUND:] synonym: "Mucic acid" RELATED [KEGG COMPOUND:] synonym: "Schleimsaeure" RELATED [ChemIDplus:] synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-/f/h11,13H" RELATED InChI [ChEBI:] xref: Gmelin:165629 "Gmelin Registry Number" xref: ChemIDplus:1728117 "Beilstein Registry Number" xref: ChemIDplus:526-99-8 "CAS Registry Number" xref: NIST Chemistry WebBook:526-99-8 "CAS Registry Number" xref: KEGG COMPOUND:526-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C01807 "KEGG COMPOUND" is_a: CHEBI:24138 relationship: is_conjugate_acid_of CHEBI:35390 [Term] id: CHEBI:25896 name: pentaric acids synonym: "pentaric acid" RELATED [ChEBI:] is_a: CHEBI:22290 [Term] id: CHEBI:22592 name: arabinaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35393 [Term] id: CHEBI:20910 name: D-arabinaric acid synonym: "D-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1726876 "Beilstein Registry Number" is_a: CHEBI:22592 relationship: is_conjugate_acid_of CHEBI:20909 relationship: is_enantiomer_of CHEBI:21226 [Term] id: CHEBI:21226 name: L-arabinaric acid synonym: "L-arabinaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1726877 "Beilstein Registry Number" is_a: CHEBI:22592 relationship: is_conjugate_acid_of CHEBI:21225 relationship: is_enantiomer_of CHEBI:20910 [Term] id: CHEBI:26551 name: ribaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35394 [Term] id: CHEBI:27337 name: xylaric acid is_a: CHEBI:25896 relationship: is_conjugate_acid_of CHEBI:35395 [Term] id: CHEBI:26933 name: tetraric acids is_a: CHEBI:22290 [Term] id: CHEBI:26849 name: tartaric acid synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid," RELATED [ChemIDplus:] synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus:] synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "acido tartarico" RELATED [ChEBI:] synonym: "dl-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "DL-tartaric acid" RELATED [ChemIDplus:] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Traubensaeure" RELATED [ChemIDplus:] synonym: "Vogesensaeure" RELATED [ChEBI:] synonym: "acide tartrique" RELATED [ChEBI:] synonym: "para-Weinsaeure" RELATED [ChEBI:] synonym: "paratartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "racemic acid" RELATED [ChemIDplus:] synonym: "racemic tartaric acid" RELATED [ChemIDplus:] synonym: "racemische Weinsaeure" RELATED [ChEBI:] synonym: "resolvable tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "uvic acid" RELATED [ChemIDplus:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:133-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:133-37-9 "CAS Registry Number" xref: Beilstein:1725148 "Beilstein Registry Number" xref: Beilstein:6270431 "Beilstein Registry Number" xref: Gmelin:82691 "Gmelin Registry Number" is_a: CHEBI:26933 relationship: is_conjugate_acid_of CHEBI:35397 is_a: CHEBI:15674 [Term] id: CHEBI:15671 name: L-tartaric acid alt_id: CHEBI:18710 alt_id: CHEBI:45866 alt_id: CHEBI:358 synonym: "(+)-(R,R)-tartaric acid" RELATED [ChemIDplus:] synonym: "(+)-L-tartaric acid" RELATED [ChemIDplus:] synonym: "(+)-Weinsaeure" RELATED [ChEBI:] synonym: "(+)-tartaric acid" RELATED [IUPAC:] synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" RELATED [ChemIDplus:] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "(2R,3R)-tartaric acid" RELATED [IUPAC:] synonym: "(R,R)-(+)-tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-tartaric acid" EXACT [IntEnz:] synonym: "L-threaric acid" RELATED [IUPAC:] synonym: "Rechtsweinsaeure" RELATED [ChEBI:] synonym: "Weinsteinsaeure" RELATED [ChemIDplus:] synonym: "L(+)-TARTARIC ACID" RELATED [MSDchem:] synonym: "(+)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(R,R)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "L-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1725147 "Beilstein Registry Number" xref: Beilstein:4231301 "Beilstein Registry Number" xref: ChemIDplus:526-83-0 "CAS Registry Number" xref: Gmelin:82690 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87-69-4 "CAS Registry Number" xref: ChemIDplus:87-69-4 "CAS Registry Number" xref: MSDchem:TLA "MSDchem" xref: KEGG COMPOUND:87-69-4 "CAS Registry Number" xref: KEGG COMPOUND:C00898 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15672 relationship: is_conjugate_acid_of CHEBI:35398 is_a: CHEBI:26849 [Term] id: CHEBI:15672 name: D-tartaric acid alt_id: CHEBI:446 alt_id: CHEBI:45873 alt_id: CHEBI:18806 synonym: "(2S,3S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-tartaric acid" RELATED [IUPAC:] synonym: "(-)-(S,S)-tartaric acid" RELATED [ChemIDplus:] synonym: "(-)-D-tartaric acid" RELATED [ChemIDplus:] synonym: "(-)-Weinsaeure" RELATED [ChEBI:] synonym: "(-)-tartaric acid" RELATED [IUPAC:] synonym: "(S,S)-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "D-(-)-tartaric acid" RELATED [ChemIDplus:] synonym: "D-threaric acid" RELATED [IUPAC:] synonym: "Linksweinsaeure" RELATED [ChEBI:] synonym: "(-)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "(S,S)-Tartaric acid" RELATED [KEGG COMPOUND:] synonym: "D-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "D(-)-TARTARIC ACID" RELATED [MSDchem:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:147-71-7 "CAS Registry Number" xref: Beilstein:1725145 "Beilstein Registry Number" xref: Beilstein:4666810 "Beilstein Registry Number" xref: Gmelin:50225 "Gmelin Registry Number" xref: KEGG COMPOUND:147-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C02107 "KEGG COMPOUND" xref: MSDchem:TAR "MSDchem" xref: ChemIDplus:147-71-7 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:15671 relationship: is_conjugate_acid_of CHEBI:35399 is_a: CHEBI:26849 [Term] id: CHEBI:15674 name: 2,3-dihydroxybutanedioic acid alt_id: CHEBI:9404 synonym: "2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "C4H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:27021 "Gmelin Registry Number" is_a: CHEBI:26933 relationship: is_conjugate_acid_of CHEBI:48929 [Term] id: CHEBI:15673 name: meso-tartaric acid alt_id: CHEBI:10599 alt_id: CHEBI:25206 alt_id: CHEBI:45680 synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dihydroxysuccinic acid" RELATED [ChEBI:] synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "(2R,3S)-tartaric acid" RELATED [IUPAC:] synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus:] synonym: "meso-tartaric acid" EXACT [IUPAC:] synonym: "meso-tartaric acid" EXACT [IntEnz:] synonym: "Mesoweinsaeure" RELATED [ChEBI:] synonym: "erythraric acid" RELATED [IUPAC:] synonym: "internally compensated tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "mesotartaric acid" RELATED [ChemIDplus:] synonym: "unresolvable tartaric acid" RELATED [NIST Chemistry WebBook:] synonym: "meso-Tartaric acid" EXACT [KEGG COMPOUND:] synonym: "S,R MESO-TARTARIC ACID" RELATED [MSDchem:] synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+/f/h7,9H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:147-73-9 "CAS Registry Number" xref: Beilstein:1725146 "Beilstein Registry Number" xref: Gmelin:3214 "Gmelin Registry Number" xref: Beilstein:4666811 "Beilstein Registry Number" xref: KEGG COMPOUND:147-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C00552 "KEGG COMPOUND" xref: ChemIDplus:147-73-9 "CAS Registry Number" xref: MSDchem:SRT "MSDchem" relationship: is_conjugate_acid_of CHEBI:35400 is_a: CHEBI:15674 [Term] id: CHEBI:27252 name: uronic acids def: "Uronic acids are monocarboxylic acids formally derived by oxidation to a carboxy group of the terminal -CH2OH group of aldoses." [] synonym: "uronic acid" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:33720 is_a: CHEBI:35381 [Term] id: CHEBI:24592 name: hexuronic acids synonym: "hexuronic acid" RELATED [ChEBI:] is_a: CHEBI:27252 [Term] id: CHEBI:17782 name: 5-dehydro-4-deoxy-D-glucuronic acid alt_id: CHEBI:20357 alt_id: CHEBI:1821 synonym: "4-deoxy-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04053 "KEGG COMPOUND" is_a: CHEBI:24592 relationship: is_conjugate_acid_of CHEBI:17117 [Term] id: CHEBI:33883 name: fructuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24113 name: fructuronic acid synonym: "fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24112 is_a: CHEBI:33883 [Term] id: CHEBI:20937 name: D-fructuronic acid synonym: "D-lyxo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24113 relationship: is_conjugate_acid_of CHEBI:16849 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:4126 name: D-fructofuranuronic aicd synonym: "D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fructuronate" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00905 "KEGG COMPOUND" is_a: CHEBI:20937 relationship: has_functional_parent CHEBI:37721 [Term] id: CHEBI:47948 name: alpha-D-fructuronic acid synonym: "beta-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:7166676 "Beilstein Registry Number" is_a: CHEBI:4126 relationship: has_functional_parent CHEBI:37720 [Term] id: CHEBI:47949 name: beta-D-fructuronic acid synonym: "alpha-D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:7166677 "Beilstein Registry Number" is_a: CHEBI:4126 relationship: has_functional_parent CHEBI:28645 [Term] id: CHEBI:47950 name: keto-D-fructuronic acid synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid" RELATED [IUPAC:] synonym: "keto-D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1726802 "Beilstein Registry Number" is_a: CHEBI:20937 relationship: has_functional_parent CHEBI:48095 [Term] id: CHEBI:33808 name: galacturonic acids is_a: CHEBI:24592 [Term] id: CHEBI:33830 name: galacturonic acid alt_id: CHEBI:24176 alt_id: CHEBI:5261 synonym: "Galacturonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:14982-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C08348 "KEGG COMPOUND" is_a: CHEBI:33808 relationship: is_conjugate_acid_of CHEBI:24175 [Term] id: CHEBI:18024 name: D-galacturonic acid alt_id: CHEBI:20976 alt_id: CHEBI:20978 synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galacturonate" RELATED [ChEBI:] synonym: "D-galacturonic acids" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:12952 is_a: CHEBI:33830 [Term] id: CHEBI:27548 name: D-galacturono-1,4-lactone alt_id: CHEBI:4154 alt_id: CHEBI:20979 is_a: CHEBI:37423 relationship: has_functional_parent CHEBI:18024 [Term] id: CHEBI:4153 name: D-galactopyranuronic acid synonym: "D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galacturonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:1421108 "Gmelin Registry Number" xref: Beilstein:1427739 "Beilstein Registry Number" xref: KEGG COMPOUND:685-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00333 "KEGG COMPOUND" is_a: CHEBI:18024 [Term] id: CHEBI:33885 name: alpha-D-galacturonic acid alt_id: CHEBI:22384 alt_id: CHEBI:40543 alt_id: CHEBI:33884 synonym: "alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1285547 "Beilstein Registry Number" xref: Gmelin:1221534 "Gmelin Registry Number" xref: MSDchem:ADA "MSDchem" is_a: CHEBI:4153 [Term] id: CHEBI:17543 name: 1-phospho-alpha-D-galacturonic acid alt_id: CHEBI:19089 alt_id: CHEBI:680 alt_id: CHEBI:11293 synonym: "1-O-phosphono-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "D-Galacturonate 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:35139 [Term] id: CHEBI:16085 name: UDP-alpha-D-galacturonic acid alt_id: CHEBI:9812 alt_id: CHEBI:22101 synonym: "uridine 5'-(alpha-D-galactopyranosyluronic acid pyrophosphate)" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "UDPgalacturonate" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00617 "KEGG COMPOUND" xref: ChemIDplus:50722-58-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:13488 [Term] id: CHEBI:13488 name: UDP-D-galacturonic acid synonym: "uridine 5'-[3-(D-galacturonosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O18P2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:33885 is_a: CHEBI:17297 [Term] id: CHEBI:47954 name: beta-D-galacturonic acid synonym: "beta-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1427743 "Beilstein Registry Number" xref: Beilstein:8136236 "Beilstein Registry Number" is_a: CHEBI:4153 [Term] id: CHEBI:47962 name: aldehydo-D-galacturonic acid synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "aldehydo-D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-galacturonic acid" EXACT [IntEnz:] synonym: "D-galacturonic acid" RELATED [ChemIDplus:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1727087 "Beilstein Registry Number" xref: Gmelin:465146 "Gmelin Registry Number" xref: ChemIDplus:685-73-4 "CAS Registry Number" is_a: CHEBI:18024 [Term] id: CHEBI:35333 name: 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid synonym: "4-O-(4-deoxy-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O12" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] is_a: CHEBI:33808 [Term] id: CHEBI:15863 name: 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:1768 alt_id: CHEBI:11934 alt_id: CHEBI:20291 synonym: "4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid" RELATED [IntEnz:] synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04733 "KEGG COMPOUND" is_a: CHEBI:35333 [Term] id: CHEBI:27450 name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid alt_id: CHEBI:20290 alt_id: CHEBI:1767 alt_id: CHEBI:1769 alt_id: CHEBI:20289 alt_id: CHEBI:28551 synonym: "4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate" RELATED [KEGG COMPOUND:] synonym: "C12H16O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1/f/h17,19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06118 "KEGG COMPOUND" is_a: CHEBI:35333 [Term] id: CHEBI:33886 name: glucuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24298 name: glucuronic acid synonym: "Glucuronsaeure" RELATED [ChEBI:] synonym: "Glukuronsaeure" RELATED [ChEBI:] synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:24297 is_a: CHEBI:33886 [Term] id: CHEBI:4178 name: D-glucuronic acid synonym: "D-Glucuronsaeure" RELATED [ChEBI:] synonym: "D-Glukuronsaeure" RELATED [ChEBI:] synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucuronic acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:6556-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" is_a: CHEBI:24298 relationship: is_conjugate_acid_of CHEBI:15748 [Term] id: CHEBI:35145 name: D-glucuronic acid 1-phosphate synonym: "1-O-phosphono-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] is_a: CHEBI:35139 relationship: is_conjugate_acid_of CHEBI:28547 relationship: has_functional_parent CHEBI:4178 [Term] id: CHEBI:16787 name: 1-phospho-alpha-D-glucuronic acid alt_id: CHEBI:19090 alt_id: CHEBI:681 alt_id: CHEBI:11294 synonym: "1-O-phosphono-alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phospho-alpha-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "1-phospho-alpha-D-glucuronic acid" EXACT [IntEnz:] synonym: "C6H11O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1/f/h10,12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01195 "KEGG COMPOUND" is_a: CHEBI:33886 is_a: CHEBI:35145 relationship: has_functional_parent CHEBI:42717 [Term] id: CHEBI:18268 name: D-glucurono-6,3-lactone alt_id: CHEBI:12976 alt_id: CHEBI:4181 alt_id: CHEBI:21018 synonym: "D-glucurono-6,3-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucofuranuronic acid, gamma-lactone" RELATED [ChemIDplus:] synonym: "D-Glucuronic acid lactone" RELATED [ChemIDplus:] synonym: "Glucurolactone" RELATED [ChemIDplus:] synonym: "D-glucurono-3,6-lactone" RELATED [IntEnz:] synonym: "D-Glucurone" RELATED [KEGG COMPOUND:] synonym: "D-Glucurono-3,6-lactone" RELATED [KEGG COMPOUND:] synonym: "D-Glucuronolactone" RELATED [KEGG COMPOUND:] synonym: "Glucofuranurono-6,3-lactone" RELATED [KEGG COMPOUND:] synonym: "Glucurone" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:32449-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C02670 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24301 [Term] id: CHEBI:17039 name: D-glucurono-6,2-lactone alt_id: CHEBI:21019 alt_id: CHEBI:4180 alt_id: CHEBI:12977 synonym: "D-glucurono-6,2-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucurono-6,2-lactone" EXACT [KEGG COMPOUND:] synonym: "D-glucurono-6,2-lactone" EXACT [IntEnz:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03387 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4178 is_a: CHEBI:24301 [Term] id: CHEBI:47952 name: D-glucopyranuronic acid synonym: "D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucuronic acid" RELATED [IntEnz:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1427741 "Beilstein Registry Number" xref: Gmelin:397418 "Gmelin Registry Number" xref: KEGG COMPOUND:C00191 "KEGG COMPOUND" is_a: CHEBI:4178 [Term] id: CHEBI:42717 name: alpha-D-glucuronic acid alt_id: CHEBI:42714 alt_id: CHEBI:35182 synonym: "D-GLUCURONIC ACID" RELATED [MSDchem:] synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [MSDchem:] synonym: "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1285548 "Beilstein Registry Number" xref: Gmelin:397419 "Gmelin Registry Number" xref: MSDchem:GCU "MSDchem" is_a: CHEBI:47952 [Term] id: CHEBI:17200 name: UDP-alpha-D-glucuronic acid alt_id: CHEBI:22104 alt_id: CHEBI:46309 alt_id: CHEBI:13506 alt_id: CHEBI:13489 alt_id: CHEBI:9846 synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine diphosphate glucuronic acid" RELATED [ChemIDplus:] synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" RELATED [MSDchem:] synonym: "UDP-D-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDP-glucuronate" RELATED [KEGG COMPOUND:] synonym: "UDPglucuronate" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] xref: ChemIDplus:2616-64-0 "CAS Registry Number" xref: Beilstein:78881 "Beilstein Registry Number" xref: MSDchem:UGA "MSDchem" xref: KEGG COMPOUND:C00167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42717 is_a: CHEBI:17297 [Term] id: CHEBI:48402 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid synonym: "UDP-alpha-D-GlcNAc3NAcA" RELATED [JCBN:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1/f/h20-22,30,33,35H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17200 [Term] id: CHEBI:28860 name: beta-D-glucuronic acid alt_id: CHEBI:21016 alt_id: CHEBI:40973 alt_id: CHEBI:10395 synonym: "beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucopyranuronic acid" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucuronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1427744 "Beilstein Registry Number" xref: Gmelin:2497864 "Gmelin Registry Number" xref: MSDchem:BDP "MSDchem" xref: KEGG COMPOUND:C08350 "KEGG COMPOUND" is_a: CHEBI:47952 [Term] id: CHEBI:47953 name: aldehydo-D-glucuronic acid synonym: "(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" RELATED [IUPAC:] synonym: "aldehydo-D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucuronic acid" RELATED [ChemIDplus:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1727083 "Beilstein Registry Number" xref: Gmelin:1876650 "Gmelin Registry Number" xref: Beilstein:2050314 "Beilstein Registry Number" xref: ChemIDplus:6556-12-3 "CAS Registry Number" is_a: CHEBI:4178 relationship: has_functional_parent CHEBI:42758 [Term] id: CHEBI:28870 name: 1-O-all-trans-retinoyl-beta-glucuronic acid alt_id: CHEBI:22350 alt_id: CHEBI:10196 synonym: "1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Retinoyl glucuronide" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoyl-beta-glucuronide" RELATED [KEGG COMPOUND:] synonym: "C26H36O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1/f/h31H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:401-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C11061 "KEGG COMPOUND" is_a: CHEBI:33886 relationship: has_functional_parent CHEBI:15367 [Term] id: CHEBI:22872 name: (glucosyluronic acid)bilirubins synonym: "bilirubin glucuronosides" RELATED [ChEBI:] is_a: CHEBI:33886 [Term] id: CHEBI:18392 name: bis(beta-glucosyluronic acid)bilirubin alt_id: CHEBI:22871 alt_id: CHEBI:22873 alt_id: CHEBI:13899 alt_id: CHEBI:3100 synonym: "1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "bilirubin-bisglucuronoside" RELATED [IntEnz:] synonym: "Bilirubin beta-diglucuronide" RELATED [KEGG COMPOUND:] synonym: "Bilirubin-bisglucuronoside" RELATED [KEGG COMPOUND:] synonym: "C45H52N4O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\\C=C4\\NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1/f/h48-49,60,62H" RELATED InChI [ChEBI:] xref: ChemIDplus:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:17459-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C05787 "KEGG COMPOUND" is_a: CHEBI:22872 [Term] id: CHEBI:16427 name: mono(glucosyluronic acid)bilirubin alt_id: CHEBI:3101 alt_id: CHEBI:22874 alt_id: CHEBI:13900 synonym: "1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bilirubin glucuronate" RELATED [ChemIDplus:] synonym: "Bilirubin glucuronide" RELATED [ChemIDplus:] synonym: "Bilirubin monoglucuronide" RELATED [KEGG COMPOUND:] synonym: "Bilirubin-glucuronoside" RELATED [KEGG COMPOUND:] synonym: "bilirubin-glucuronoside" RELATED [IntEnz:] synonym: "C39H44N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\\C=C4\\NC(=O)C(C=C)=C4C)c(C)c3CCC(O)=O)c(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1/f/h42-44,52H" RELATED InChI [ChEBI:] xref: ChemIDplus:27071-67-6 "CAS Registry Number" xref: KEGG COMPOUND:27071-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C03374 "KEGG COMPOUND" is_a: CHEBI:22872 [Term] id: CHEBI:33896 name: guluronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24464 name: guluronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_base_of CHEBI:33816 is_a: CHEBI:33896 [Term] id: CHEBI:28378 name: L-guluronic acid alt_id: CHEBI:21322 alt_id: CHEBI:6238 synonym: "L-guluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Guluronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1986-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C06477 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:33817 is_a: CHEBI:24464 [Term] id: CHEBI:33897 name: iduronic acids is_a: CHEBI:24592 [Term] id: CHEBI:24769 name: iduronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33820 is_a: CHEBI:33897 [Term] id: CHEBI:28481 name: L-iduronic acid alt_id: CHEBI:6252 alt_id: CHEBI:21341 synonym: "L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Iduronic acid" EXACT [KEGG COMPOUND:] synonym: "D-ido-hexuronic acid" RELATED [ChEBI:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2073-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C06472 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:21338 is_a: CHEBI:24769 [Term] id: CHEBI:27890 name: L-iduronic acid 2-sulfate alt_id: CHEBI:21339 alt_id: CHEBI:6251 synonym: "2-O-sulfo-L-iduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Iduronate 2-sulfate" RELATED [ChemIDplus:] synonym: "L-Iduronic acid, 2-(hydrogen sulfate)" RELATED [ChemIDplus:] synonym: "L-Iduronate 2-sulfate" RELATED [KEGG COMPOUND:] synonym: "C6H10O10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03126 "KEGG COMPOUND" is_a: CHEBI:24589 relationship: has_functional_parent CHEBI:28481 [Term] id: CHEBI:47902 name: idopyranuronic acid synonym: "idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24769 [Term] id: CHEBI:47903 name: L-idopyranuronic acid synonym: "L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2213581 "Beilstein Registry Number" is_a: CHEBI:47902 [Term] id: CHEBI:43394 name: alpha-L-iduronic acid synonym: "alpha-L-idopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-IDURONIC ACID" RELATED [MSDchem:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: MSDchem:IDR "MSDchem" is_a: CHEBI:47903 [Term] id: CHEBI:33898 name: mannuronic acids is_a: CHEBI:24592 [Term] id: CHEBI:25176 name: mannuronic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33821 is_a: CHEBI:33898 [Term] id: CHEBI:16224 name: D-mannuronic acid alt_id: CHEBI:21064 alt_id: CHEBI:4214 synonym: "D-mannuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number" xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C02024 "KEGG COMPOUND" is_a: CHEBI:25176 relationship: is_conjugate_acid_of CHEBI:30624 [Term] id: CHEBI:33899 name: tagaturonic acids is_a: CHEBI:24592 [Term] id: CHEBI:26845 name: tagaturonic acid synonym: "C6H10O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33899 [Term] id: CHEBI:21099 name: D-tagaturonic acid synonym: "D-arabino-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26845 relationship: is_conjugate_acid_of CHEBI:17886 [Term] id: CHEBI:33807 name: penturonic acids synonym: "penturonic acid" RELATED [ChEBI:] is_a: CHEBI:27252 [Term] id: CHEBI:33550 name: xyluronic acid alt_id: CHEBI:27357 alt_id: CHEBI:27356 synonym: "C5H8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33807 [Term] id: CHEBI:46646 name: D-xyluronic acid synonym: "D-xyluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1725519 "Beilstein Registry Number" is_a: CHEBI:33550 [Term] id: CHEBI:25432 name: muramic acids is_a: CHEBI:28963 is_a: CHEBI:33720 [Term] id: CHEBI:28118 name: muramic acid alt_id: CHEBI:25431 synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [JCBN:] synonym: "Mur" RELATED [JCBN:] synonym: "Muraminsaeure" RELATED [ChEBI:] synonym: "muramic acid" EXACT [JCBN:] synonym: "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "3-O-alpha-carboxyethyl-D-glucosamine" RELATED [ChEBI:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33986 relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:25432 [Term] id: CHEBI:7027 name: 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose synonym: "2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-alpha-Carboxyethyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "Muramic acid" RELATED [KEGG COMPOUND:] synonym: "C9H17NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1114-41-6 "CAS Registry Number" xref: Beilstein:2334586 "Beilstein Registry Number" xref: KEGG COMPOUND:C06470 "KEGG COMPOUND" is_a: CHEBI:28118 relationship: has_functional_parent CHEBI:47977 [Term] id: CHEBI:44312 name: beta-muramic acid synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [JCBN:] synonym: "beta-muramic acid" EXACT [JCBN:] synonym: "MURAMIC ACID" RELATED [MSDchem:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] xref: Beilstein:7689750 "Beilstein Registry Number" xref: MSDchem:MUR "MSDchem" is_a: CHEBI:7027 relationship: has_functional_parent CHEBI:28393 [Term] id: CHEBI:40729 name: N-acetyl-beta-muramic acid synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-N-ACETYLMURAMIC ACID" RELATED [MSDchem:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] xref: Beilstein:6373636 "Beilstein Registry Number" xref: MSDchem:AMU "MSDchem" is_a: CHEBI:21615 relationship: has_functional_parent CHEBI:44312 [Term] id: CHEBI:40666 name: 1,6-anhydro-N-acetylmuramic acid synonym: "(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhMurNAc" RELATED [ChEBI:] synonym: "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" RELATED [MSDchem:] synonym: "C11H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,15H" RELATED InChI [ChEBI:] xref: Beilstein:5094595 "Beilstein Registry Number" xref: MSDchem:AH0 "MSDchem" relationship: has_functional_parent CHEBI:40729 [Term] id: CHEBI:47967 name: N-acetyl-beta-muramic acid 6-phosphate synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,15,18-19H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:40729 is_a: CHEBI:47968 [Term] id: CHEBI:21615 name: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylmuramic acid" RELATED [KEGG COMPOUND:] synonym: "C11H19NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] xref: Beilstein:3085879 "Beilstein Registry Number" xref: KEGG COMPOUND:61633-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C02713 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:28881 is_a: CHEBI:47965 relationship: has_functional_parent CHEBI:7027 [Term] id: CHEBI:47571 name: N-acetyl-alpha-muramic acid synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [MSDchem:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ACETYLMURAMIC ACID" RELATED [MSDchem:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] xref: Beilstein:6068658 "Beilstein Registry Number" xref: MSDchem:MUB "MSDchem" is_a: CHEBI:21615 relationship: is_conjugate_acid_of CHEBI:47979 [Term] id: CHEBI:47969 name: alpha-muramic acid synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose" RELATED [JCBN:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1714864 "Beilstein Registry Number" is_a: CHEBI:7027 relationship: has_functional_parent CHEBI:44678 [Term] id: CHEBI:47970 name: aldehydo-muramic acid synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:1114-41-6 "CAS Registry Number" xref: Beilstein:7762748 "Beilstein Registry Number" is_a: CHEBI:28118 relationship: has_functional_parent CHEBI:20993 [Term] id: CHEBI:47966 name: aldehydo-N-acetylmuramic acid synonym: "(R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylmuramic acid" RELATED [ChemIDplus:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1/f/h12,18H" RELATED InChI [ChEBI:] xref: ChemIDplus:10597-89-4 "CAS Registry Number" xref: Beilstein:7008215 "Beilstein Registry Number" is_a: CHEBI:47965 relationship: has_functional_parent CHEBI:47970 [Term] id: CHEBI:47965 name: N-acetylmuramic acid synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "acetylmuramic acid" RELATED [ChemIDplus:] synonym: "C11H19NO8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1856-93-5 "CAS Registry Number" is_a: CHEBI:25432 relationship: is_conjugate_acid_of CHEBI:47978 [Term] id: CHEBI:47968 name: N-acetylmuramic acid 6-phosphate synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "MurNAc-6-P" RELATED [ChEBI:] synonym: "C11H20NO11P" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1/f/h12,15,18-19H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:47965 [Term] id: CHEBI:37696 name: carbohydrate acid esters is_a: CHEBI:23008 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:33720 [Term] id: CHEBI:15880 name: S-methyl 3-phospho-1-thio-D-glycerate alt_id: CHEBI:8964 alt_id: CHEBI:12749 alt_id: CHEBI:22055 synonym: "S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-3-phospho-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "S-methyl-3-phospho-1-thio-D-glycerate" RELATED [IntEnz:] synonym: "C4H9O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1/f/h7-8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04399 "KEGG COMPOUND" is_a: CHEBI:26959 is_a: CHEBI:37696 is_a: CHEBI:37702 [Term] id: CHEBI:17163 name: S-methyl D-thioglycerate alt_id: CHEBI:22054 alt_id: CHEBI:12748 alt_id: CHEBI:8963 synonym: "S-methyl (2R)-2,3-dihydroxypropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methyl-1-thio-D-glycerate" RELATED [IntEnz:] synonym: "S-Methyl-1-thio-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "C4H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03804 "KEGG COMPOUND" is_a: CHEBI:26959 is_a: CHEBI:37696 [Term] id: CHEBI:17522 name: alditols alt_id: CHEBI:2556 alt_id: CHEBI:22298 alt_id: CHEBI:13754 def: "Acyclic polyols having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] synonym: "Alditol" RELATED [KEGG COMPOUND:] synonym: "alditol" RELATED [IntEnz:] synonym: "C3H8O3R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00717 "KEGG COMPOUND" is_a: CHEBI:23008 is_a: CHEBI:30879 [Term] id: CHEBI:33729 name: tetritols synonym: "tetritol" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:48299 name: butane-1,2,3,4-tetrol synonym: "butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1735878 "Beilstein Registry Number" xref: ChemIDplus:7541-59-5 "CAS Registry Number" is_a: CHEBI:33729 [Term] id: CHEBI:26981 name: threitol synonym: "(R*,R*)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "rel-(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "threo-tetritol" RELATED [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7493-90-5 "CAS Registry Number" xref: Gmelin:82500 "Gmelin Registry Number" is_a: CHEBI:48299 [Term] id: CHEBI:42090 name: L-threitol synonym: "(2S,3S)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-tetritol" RELATED [IUPAC:] synonym: "D-TREITOL" RELATED [MSDchem:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1719754 "Beilstein Registry Number" xref: Gmelin:1971390 "Gmelin Registry Number" xref: Beilstein:4652748 "Beilstein Registry Number" xref: Beilstein:5725953 "Beilstein Registry Number" xref: MSDchem:DTL "MSDchem" is_a: CHEBI:26981 relationship: is_enantiomer_of CHEBI:48300 [Term] id: CHEBI:48300 name: D-threitol synonym: "(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-tetritol" RELATED [IUPAC:] synonym: "C4H10O4" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1719752 "Beilstein Registry Number" xref: Gmelin:1782960 "Gmelin Registry Number" xref: Beilstein:5725952 "Beilstein Registry Number" is_a: CHEBI:26981 relationship: is_enantiomer_of CHEBI:42090 [Term] id: CHEBI:17113 name: erythritol alt_id: CHEBI:23946 alt_id: CHEBI:14215 alt_id: CHEBI:44263 alt_id: CHEBI:4840 synonym: "(2R,3S)-butane-1,2,3,4-tetrol" RELATED [IUPAC:] synonym: "erythro-tetritol" RELATED [IUPAC:] synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrit" RELATED [NIST Chemistry WebBook:] synonym: "mesoerythritol" RELATED [ChemIDplus:] synonym: "MESO-ERYTHRITOL" RELATED [MSDchem:] synonym: "Erythrite" RELATED [KEGG COMPOUND:] synonym: "Erythritol" EXACT [KEGG COMPOUND:] synonym: "Erythrol" RELATED [KEGG COMPOUND:] synonym: "Phycite" RELATED [KEGG COMPOUND:] synonym: "Phycitol" RELATED [KEGG COMPOUND:] synonym: "C4H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] xref: ChemIDplus:149-32-6 "CAS Registry Number" xref: Beilstein:1719753 "Beilstein Registry Number" xref: Gmelin:82499 "Gmelin Registry Number" xref: NIST Chemistry WebBook:149-32-6 "CAS Registry Number" xref: MSDchem:MRY "MSDchem" xref: KEGG COMPOUND:149-32-6 "CAS Registry Number" xref: KEGG COMPOUND:C00503 "KEGG COMPOUND" is_a: CHEBI:48299 [Term] id: CHEBI:35183 name: D-erythritol is_a: CHEBI:17113 [Term] id: CHEBI:15770 name: D-erythritol 4-phosphate alt_id: CHEBI:4112 alt_id: CHEBI:20922 alt_id: CHEBI:12920 synonym: "(2R,3S)-2,3,4-trihydroxybutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythritol" RELATED [IUPAC:] synonym: "D-erythritol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythritol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1725684 "Beilstein Registry Number" xref: KEGG COMPOUND:C03494 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35183 is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:48310 name: apiitol synonym: "2-(hydroxymethyl)butane-1,2,3,4-tetrol" RELATED [ChEBI:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:5917048 "Beilstein Registry Number" is_a: CHEBI:33729 [Term] id: CHEBI:48307 name: L-apiitol synonym: "OC[C@@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:48310 relationship: is_enantiomer_of CHEBI:17702 [Term] id: CHEBI:17702 name: D-apiitol alt_id: CHEBI:12910 alt_id: CHEBI:20907 alt_id: CHEBI:4098 synonym: "(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)erythritol" RELATED [ChemIDplus:] synonym: "D-apiitol" EXACT [IntEnz:] synonym: "3-(Hydroxymethyl)erythritol" RELATED [KEGG COMPOUND:] synonym: "D-Apiitol" EXACT [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4242143 "Beilstein Registry Number" xref: ChemIDplus:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:10592-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01569 "KEGG COMPOUND" is_a: CHEBI:48310 relationship: is_enantiomer_of CHEBI:48307 [Term] id: CHEBI:17754 name: glycerol alt_id: CHEBI:5448 alt_id: CHEBI:14334 alt_id: CHEBI:42998 alt_id: CHEBI:24351 synonym: "Oelsuess" RELATED [ChEBI:] synonym: "Glyzerin" RELATED [ChEBI:] synonym: "Gro" RELATED [JCBN:] synonym: "glycerine" RELATED [ChEBI:] synonym: "glycerol" EXACT [ChEBI:] synonym: "glycerol" RELATED INN [ChemIDplus:] synonym: "glycerolum" RELATED INN [ChemIDplus:] synonym: "glycyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Propanetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG COMPOUND:] synonym: "Glycerin" RELATED [KEGG COMPOUND:] synonym: "Glycerol" EXACT [KEGG COMPOUND:] synonym: "GLYCEROL" EXACT [MSDchem:] synonym: "C3H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:56-81-5 "CAS Registry Number" xref: Beilstein:635685 "Beilstein Registry Number" xref: KEGG DRUG:D00028 "KEGG DRUG" xref: DrugBank:DB04077 "DrugBank" xref: KEGG COMPOUND:56-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C00116 "KEGG COMPOUND" xref: MSDchem:GOL "MSDchem" xref: ChemIDplus:56-81-5 "CAS Registry Number" xref: UM-BBD:c0066 "UM-BBD compID" is_a: CHEBI:17522 is_a: CHEBI:27136 [Term] id: CHEBI:16597 name: glycerol 1,2-cyclic phosphate alt_id: CHEBI:14335 alt_id: CHEBI:5449 alt_id: CHEBI:24352 synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol 1,2-cyclic phosphate" EXACT [IntEnz:] synonym: "Glycerol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1COP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:26707 [Term] id: CHEBI:15978 name: sn-glycerol 3-phosphate alt_id: CHEBI:42793 alt_id: CHEBI:12848 alt_id: CHEBI:26705 alt_id: CHEBI:10648 alt_id: CHEBI:12843 synonym: "(2R)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "L-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "SN-GLYCEROL-3-PHOSPHATE" RELATED [MSDchem:] synonym: "Glycerol-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "sn-Gro-1-P" RELATED [KEGG COMPOUND:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1723975 "Beilstein Registry Number" xref: MSDchem:G3P "MSDchem" xref: KEGG COMPOUND:C00093 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17754 relationship: is_enantiomer_of CHEBI:16221 is_a: CHEBI:14336 is_a: CHEBI:26706 [Term] id: CHEBI:17805 name: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate alt_id: CHEBI:20923 alt_id: CHEBI:12888 alt_id: CHEBI:4270 synonym: "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate" EXACT [IntEnz:] synonym: "D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-erythro-Imidazole-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-erythro-Imidazole-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1/f/h7,11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04666 "KEGG COMPOUND" is_a: CHEBI:26706 relationship: has_functional_parent CHEBI:17754 is_a: CHEBI:24780 [Term] id: CHEBI:18299 name: 1-(indol-3-yl)glycerol 3-phosphate alt_id: CHEBI:11201 alt_id: CHEBI:12417 alt_id: CHEBI:5915 alt_id: CHEBI:24825 synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "IGPS" RELATED [ChemIDplus:] synonym: "Indole-3-glycerophosphate" RELATED [ChemIDplus:] synonym: "1-C-(indol-3-yl)glycerol 3-phosphate" RELATED [IntEnz:] synonym: "(3-Indolyl)-glycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "1-(Indol-3-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C1-(3-Indolyl)-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Indoleglycerol phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COP(O)(O)=O)C(O)C1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)" RELATED InChI [ChEBI:] xref: ChemIDplus:4220-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C03506 "KEGG COMPOUND" is_a: CHEBI:26706 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:35741 name: glycerolipids is_a: CHEBI:18059 relationship: has_functional_parent CHEBI:17754 [Term] id: CHEBI:47778 name: glycerides alt_id: CHEBI:13730 alt_id: CHEBI:22230 def: "Esters of glycerol (propane-1,2,3-triol) with fatty acids, widely distributed in nature. They are by long-established custom subdivided into triglycerides, 1,2- or 1,3-diglycerides, and 1- or 2-monoglycerides, according to the number and position of acyl groups (not, as one might suppose, the number of glycerol residues). The recommended method for naming individual glycerides is mono-, di- or tri-O-acylglycerol, as appropriate." [] synonym: "acylglycerol" RELATED [IntEnz:] synonym: "acylglycerols" RELATED [ChEBI:] synonym: "glyceride" RELATED [ChEBI:] synonym: "glycerides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35741 is_a: CHEBI:33308 [Term] id: CHEBI:18035 name: diglycerides alt_id: CHEBI:14135 alt_id: CHEBI:4481 alt_id: CHEBI:23653 synonym: "diacylglycerols" RELATED [LIPID MAPS:] synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "diacylglycerol" RELATED [IntEnz:] synonym: "Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Diglyceride" RELATED [KEGG COMPOUND:] synonym: "di-O-acylglycerols" RELATED [ChEBI:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMGL0201 "LIPID MAPS class" xref: KEGG COMPOUND:C00165 "KEGG COMPOUND" is_a: CHEBI:47778 [Term] id: CHEBI:49172 name: 1,2-diglycerides alt_id: CHEBI:18900 alt_id: CHEBI:11151 synonym: "1,2-diglyceride" RELATED [ChEBI:] synonym: "1,2-diacylglycerols" RELATED [ChEBI:] synonym: "1,2-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diacylglycerol" RELATED [IntEnz:] synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:] synonym: "OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:18035 [Term] id: CHEBI:11152 name: 1,2-didecanoylglycerol synonym: "1,2-dicaprin" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:17863-69-3 "CAS Registry Number" xref: Beilstein:1805171 "Beilstein Registry Number" is_a: CHEBI:49172 [Term] id: CHEBI:18155 name: (S)-1,2-didecanoylglycerol alt_id: CHEBI:49559 alt_id: CHEBI:18884 alt_id: CHEBI:499 synonym: "(2S)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-di-O-decanoylglycerol" RELATED [JCBN:] synonym: "1,2-didecanoyl-sn-glycerol" RELATED [IntEnz:] synonym: "sn-1,2-didecanoylglycerol" RELATED [ChemIDplus:] synonym: "1,2-Didecanoyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Didecanoylglycerol" RELATED [KEGG COMPOUND:] synonym: "C23H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1715874 "Beilstein Registry Number" xref: ChemIDplus:60514-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C03199 "KEGG COMPOUND" is_a: CHEBI:11152 relationship: is_enantiomer_of CHEBI:49181 is_a: CHEBI:17815 [Term] id: CHEBI:49181 name: (R)-1,2-didecanoylglycerol synonym: "(2R)-3-hydroxypropane-1,2-diyl didecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H44O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8362656 "Beilstein Registry Number" is_a: CHEBI:11152 relationship: is_enantiomer_of CHEBI:18155 [Term] id: CHEBI:17815 name: 1,2-diacyl-sn-glycerols alt_id: CHEBI:13582 alt_id: CHEBI:495 alt_id: CHEBI:11150 synonym: "1,2-Diacyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "D-1,2-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1,2-diacyl-sn-glycerol" RELATED [IntEnz:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGL02010000 "LIPID MAPS instance" xref: KEGG COMPOUND:C00641 "KEGG COMPOUND" is_a: CHEBI:49172 [Term] id: CHEBI:47777 name: 1,3-diglycerides alt_id: CHEBI:18916 alt_id: CHEBI:518 synonym: "1,3-diglyceride" RELATED [ChEBI:] synonym: "1,3-diacylglycerols" RELATED [ChEBI:] synonym: "1,3-diglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Diacylglycerol" RELATED [KEGG COMPOUND:] synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COC([*])=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06437 "KEGG COMPOUND" is_a: CHEBI:18035 [Term] id: CHEBI:17408 name: monoglycerides alt_id: CHEBI:14613 alt_id: CHEBI:25377 alt_id: CHEBI:18994 alt_id: CHEBI:2465 synonym: "monoacylglycerols" RELATED [LIPID MAPS:] synonym: "monoacylglycerol" RELATED [IntEnz:] synonym: "mono-O-acylglycerols" RELATED [ChEBI:] synonym: "Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "Glyceride" RELATED [KEGG COMPOUND:] synonym: "Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Monoglyceride" RELATED [KEGG COMPOUND:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMGL0101 "LIPID MAPS class" xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" is_a: CHEBI:47778 [Term] id: CHEBI:35759 name: 1-monoglycerides synonym: "1-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "1-monoacylglycerols" RELATED [ChEBI:] synonym: "1-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01885 "KEGG COMPOUND" is_a: CHEBI:17408 [Term] id: CHEBI:34071 name: 1-arachidonoyl-sn-glycerol synonym: "(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Arachidonoyl-sn-glycerol" EXACT [KEGG COMPOUND:] synonym: "1-Arachidonoylglycerol" RELATED [KEGG COMPOUND:] synonym: "C23H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:9806383 "Beilstein Registry Number" xref: KEGG COMPOUND:C13857 "KEGG COMPOUND" is_a: CHEBI:35759 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:17389 name: 2-monoglycerides alt_id: CHEBI:19442 alt_id: CHEBI:988 alt_id: CHEBI:11501 synonym: "2-monoglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acylglycerol" RELATED [KEGG COMPOUND:] synonym: "2-Glyceride" RELATED [KEGG COMPOUND:] synonym: "2-Monoacylglycerol" RELATED [KEGG COMPOUND:] synonym: "2-acylglycerol" RELATED [IntEnz:] synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02112 "KEGG COMPOUND" is_a: CHEBI:17408 [Term] id: CHEBI:17855 name: triglycerides alt_id: CHEBI:15255 alt_id: CHEBI:27085 alt_id: CHEBI:9664 synonym: "Triglycerid" RELATED [ChEBI:] synonym: "Triglyzerid" RELATED [ChEBI:] synonym: "triacylglycerols" RELATED [LIPID MAPS:] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC:] synonym: "triacylglycerol" RELATED [IntEnz:] synonym: "Triacylglycerol" RELATED [KEGG COMPOUND:] synonym: "Triglyceride" RELATED [KEGG COMPOUND:] synonym: "C6H5O6R3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[*]C(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGL0301 "LIPID MAPS class" xref: KEGG COMPOUND:C00422 "KEGG COMPOUND" is_a: CHEBI:47778 [Term] id: CHEBI:47776 name: very-low-density lipoprotein triglycerides def: "Triglycerides which are contained in very low density lipoproteins (VLDL)." [] synonym: "VLDL triacylglycerol" RELATED [ChEBI:] synonym: "VLDL triglyceride" RELATED [ChEBI:] relationship: is_part_of CHEBI:39027 is_a: CHEBI:17855 [Term] id: CHEBI:37739 name: glycerophospholipids alt_id: CHEBI:5456 alt_id: CHEBI:24362 def: "Any derivative of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(alk-1-enyl) group attached to the glycerol residue." [] is_a: CHEBI:16247 is_a: CHEBI:35741 [Term] id: CHEBI:24360 name: glycerophosphoglycerols is_a: CHEBI:37739 [Term] id: CHEBI:27923 name: 2-acyl-sn-glycero-3-phosphoglycerols alt_id: CHEBI:985 alt_id: CHEBI:19439 is_a: CHEBI:24360 [Term] id: CHEBI:17517 name: phosphatidylglycerols alt_id: CHEBI:8130 alt_id: CHEBI:14804 alt_id: CHEBI:26032 alt_id: CHEBI:26033 synonym: "phosphatidylglycerol" RELATED [IntEnz:] is_a: CHEBI:24360 [Term] id: CHEBI:17264 name: phosphatidylglycerol phosphates alt_id: CHEBI:14805 alt_id: CHEBI:8131 alt_id: CHEBI:36724 is_a: CHEBI:17517 [Term] id: CHEBI:37393 name: 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphates alt_id: CHEBI:19930 alt_id: CHEBI:11681 is_a: CHEBI:17264 [Term] id: CHEBI:29039 name: 3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol alt_id: CHEBI:11878 alt_id: CHEBI:20188 is_a: CHEBI:17517 is_a: CHEBI:25095 [Term] id: CHEBI:34080 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}glycerol is_a: CHEBI:17517 [Term] id: CHEBI:17511 name: 1-O-(3-O-L-alanylphosphatidyl)glycerols alt_id: CHEBI:11749 alt_id: CHEBI:19947 alt_id: CHEBI:1613 is_a: CHEBI:17517 [Term] id: CHEBI:28494 name: cardiolipins alt_id: CHEBI:23037 alt_id: CHEBI:3411 is_a: CHEBI:17517 [Term] id: CHEBI:5457 name: glycerophosphoglycerol is_a: CHEBI:24360 [Term] id: CHEBI:36315 name: glycerophosphoinositols alt_id: CHEBI:35770 alt_id: CHEBI:26040 is_a: CHEBI:37739 relationship: has_functional_parent CHEBI:24848 [Term] id: CHEBI:28874 name: phosphatidylinositols alt_id: CHEBI:18877 alt_id: CHEBI:494 synonym: "phosphatidylinositols" EXACT [ChEBI:] is_a: CHEBI:36315 [Term] id: CHEBI:16749 name: 1-phosphatidyl-1D-myo-inositols alt_id: CHEBI:19086 alt_id: CHEBI:11292 alt_id: CHEBI:11283 alt_id: CHEBI:677 alt_id: CHEBI:19088 alt_id: CHEBI:11291 alt_id: CHEBI:11280 alt_id: CHEBI:679 synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" RELATED [IUPAC:] synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" RELATED [IUPAC:] synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns" RELATED [IUPAC:] synonym: "phosphoinositide" RELATED [IUPAC:] synonym: "1-phosphatidyl-1D-myo-inositol" RELATED [IntEnz:] synonym: "(3-Phosphatidyl)-1-D-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-1D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C11H17O13PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01194 "KEGG COMPOUND" is_a: CHEBI:28874 [Term] id: CHEBI:17283 name: 1-phosphatidyl-1D-myo-inositol 3-phosphates alt_id: CHEBI:674 alt_id: CHEBI:11287 alt_id: CHEBI:19084 alt_id: CHEBI:11281 alt_id: CHEBI:8133 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns-3-P" RELATED [JCBN:] synonym: "PtdIns3P" RELATED [JCBN:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 3-phosphate" RELATED [IntEnz:] synonym: "Phosphatidylinositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04549 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:26034 [Term] id: CHEBI:17526 name: 1-phosphatidyl-1D-myo-inositol 4-phosphates alt_id: CHEBI:19085 alt_id: CHEBI:11289 alt_id: CHEBI:675 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns-4-P" RELATED [JCBN:] synonym: "PtdIns4P" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 4-monophosphate" RELATED [ChEBI:] synonym: "1-phosphatidyl-1D-myo-inositol 4-phosphate" RELATED [IntEnz:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C01277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37530 [Term] id: CHEBI:16500 name: 1-phosphatidyl-1D-myo-inositol 5-phosphates alt_id: CHEBI:11290 alt_id: CHEBI:676 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtdIns-5-P" RELATED [JCBN:] synonym: "PtdIns5P" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate" RELATED [IntEnz:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H18O16P2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11557 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37329 [Term] id: CHEBI:16152 name: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphates alt_id: CHEBI:11285 alt_id: CHEBI:672 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtsIns(3,4)P2" RELATED [JCBN:] synonym: "PtsIns-3,4-P2" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [IntEnz:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11554 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37328 [Term] id: CHEBI:16851 name: 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphates alt_id: CHEBI:673 alt_id: CHEBI:11286 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtsIns(3,5)P2" RELATED [JCBN:] synonym: "PtsIns-3,5-P2" RELATED [JCBN:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate" RELATED [IntEnz:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C11556 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:37328 [Term] id: CHEBI:18348 name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphates alt_id: CHEBI:678 alt_id: CHEBI:11288 alt_id: CHEBI:19087 alt_id: CHEBI:11282 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtsIns(4,5)P2" RELATED [JCBN:] synonym: "PtsIns-4,5-P2" RELATED [JCBN:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [IntEnz:] synonym: "C11H19O19P3R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:28910 [Term] id: CHEBI:16618 name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphates alt_id: CHEBI:11284 alt_id: CHEBI:26039 alt_id: CHEBI:8136 alt_id: CHEBI:14807 synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PtsIns(3,4,5)P3" RELATED [JCBN:] synonym: "PtsIns-3,4,5-P3" RELATED [JCBN:] synonym: "1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" RELATED [IntEnz:] synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-3,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "C11H20O22P4R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C05981 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16749 is_a: CHEBI:28765 [Term] id: CHEBI:34079 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}-1D-myo-inositol is_a: CHEBI:16749 [Term] id: CHEBI:24410 name: glycosylphosphatidylinositols is_a: CHEBI:24385 is_a: CHEBI:24397 is_a: CHEBI:28874 [Term] id: CHEBI:24275 name: glucosaminylphosphatidylinositols is_a: CHEBI:24410 [Term] id: CHEBI:17049 name: D-glucosaminylphosphatidylinositols alt_id: CHEBI:4166 alt_id: CHEBI:12964 alt_id: CHEBI:20998 is_a: CHEBI:24275 [Term] id: CHEBI:15935 name: N-acetyl-D-glucosaminylphosphatidylinositols alt_id: CHEBI:12572 alt_id: CHEBI:7139 alt_id: CHEBI:21537 is_a: CHEBI:17049 [Term] id: CHEBI:24409 name: glycosylphosphatidylinositolethanolamines is_a: CHEBI:24410 [Term] id: CHEBI:21668 name: N-alanyl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:21675 name: N-asparaginyl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:21676 name: N-aspartyl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:21698 name: N-cysteinyl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:21732 name: N-glycyl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:21787 name: N-seryl-glycosylphosphatidylinositolethanolamines is_a: CHEBI:24409 [Term] id: CHEBI:28564 name: 1,2-didecanoyl-sn-phosphatidylinositol alt_id: CHEBI:18883 alt_id: CHEBI:498 is_a: CHEBI:28874 [Term] id: CHEBI:28765 name: phosphatidylinositol phosphates alt_id: CHEBI:8135 alt_id: CHEBI:26037 alt_id: CHEBI:26038 is_a: CHEBI:28874 [Term] id: CHEBI:37328 name: phosphatidylinositol bisphosphates is_a: CHEBI:28765 [Term] id: CHEBI:28910 name: 1-phosphatidyl-myo-inositol 4,5-bisphosphate alt_id: CHEBI:26028 alt_id: CHEBI:14796 alt_id: CHEBI:8127 synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "phosphatidyl inositol-4,5-bisphosphate" RELATED [IntEnz:] synonym: "Phosphatidyl-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylinositol-4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C11H15O19P3R2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04637 "KEGG COMPOUND" is_a: CHEBI:37328 [Term] id: CHEBI:26036 name: phosphatidylinositol monophosphates is_a: CHEBI:28765 [Term] id: CHEBI:26034 name: phosphatidylinositol 3-phosphates is_a: CHEBI:26036 [Term] id: CHEBI:37530 name: phosphatidylinositol 4-phosphates alt_id: CHEBI:26035 alt_id: CHEBI:8134 is_a: CHEBI:26036 [Term] id: CHEBI:37329 name: phosphatidylinositol 5-phosphates is_a: CHEBI:26036 [Term] id: CHEBI:16617 name: 1-acylglycerophosphoinositols alt_id: CHEBI:18997 alt_id: CHEBI:11231 alt_id: CHEBI:592 is_a: CHEBI:36315 [Term] id: CHEBI:28914 name: 1-acyl-sn-glycero-3-phosphoinositols alt_id: CHEBI:18990 alt_id: CHEBI:589 is_a: CHEBI:16617 [Term] id: CHEBI:35771 name: glycerophosphoinositol phosphates is_a: CHEBI:36315 [Term] id: CHEBI:36314 name: glycerophosphoethanolamines alt_id: CHEBI:35765 alt_id: CHEBI:26700 is_a: CHEBI:36711 is_a: CHEBI:37739 [Term] id: CHEBI:17476 name: 1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:18998 alt_id: CHEBI:21931 alt_id: CHEBI:11234 alt_id: CHEBI:7665 alt_id: CHEBI:12681 alt_id: CHEBI:26021 is_a: CHEBI:36314 [Term] id: CHEBI:37641 name: 1-alk-1-enyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:11236 alt_id: CHEBI:18958 is_a: CHEBI:36314 [Term] id: CHEBI:36712 name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:21932 alt_id: CHEBI:19010 alt_id: CHEBI:12682 is_a: CHEBI:36314 [Term] id: CHEBI:18382 name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:11278 alt_id: CHEBI:601 alt_id: CHEBI:19012 is_a: CHEBI:36712 [Term] id: CHEBI:18244 name: 1-alkyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:19019 alt_id: CHEBI:602 alt_id: CHEBI:11271 alt_id: CHEBI:19014 alt_id: CHEBI:19017 is_a: CHEBI:36314 [Term] id: CHEBI:21311 name: L-glutamyl 5-glycerophosphoethanolamine is_a: CHEBI:24317 is_a: CHEBI:36314 [Term] id: CHEBI:25912 name: peptidyl-L-glutamyl 5-glycerophosphoethanolamine relationship: has_functional_parent CHEBI:21311 is_a: CHEBI:25919 [Term] id: CHEBI:37814 name: dialkylglycerophosphoethanolamines is_a: CHEBI:36314 [Term] id: CHEBI:35098 name: sn-caldarchaeo-1-phosphoethanolamine is_a: CHEBI:37814 relationship: has_functional_parent CHEBI:34606 [Term] id: CHEBI:35099 name: sn-caldito-1-phosphoethanolamine is_a: CHEBI:37814 [Term] id: CHEBI:29017 name: 1-acyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:588 alt_id: CHEBI:6266 alt_id: CHEBI:18992 is_a: CHEBI:36314 [Term] id: CHEBI:28936 name: 2-acyl-sn-glycero-3-phosphoethanolamines alt_id: CHEBI:12702 alt_id: CHEBI:6165 alt_id: CHEBI:19438 alt_id: CHEBI:7662 alt_id: CHEBI:21934 is_a: CHEBI:36314 [Term] id: CHEBI:16038 name: phosphatidylethanolamines alt_id: CHEBI:12701 alt_id: CHEBI:7661 alt_id: CHEBI:26031 alt_id: CHEBI:26030 alt_id: CHEBI:14803 alt_id: CHEBI:8129 def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxyl group of ethanolamine." [] synonym: "1,2-diacyl-sn-glycero-3-phosphoethanolamine" RELATED [LIPID MAPS:] synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "phosphatidylethanolamine" RELATED [IntEnz:] synonym: "(3-Phosphatidyl)-ethanolamine" RELATED [KEGG COMPOUND:] synonym: "(3-Phosphatidyl)ethanolamine" RELATED [KEGG COMPOUND:] synonym: "Cephalin" RELATED [KEGG COMPOUND:] synonym: "Phosphatidylethanolamine" RELATED [KEGG COMPOUND:] synonym: "C7H12NO8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMGP02010000 "LIPID MAPS instance" xref: KEGG COMPOUND:C00350 "KEGG COMPOUND" is_a: CHEBI:36314 [Term] id: CHEBI:34083 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}ethanolamine is_a: CHEBI:16038 [Term] id: CHEBI:47764 name: 1,2-distearoylphosphatidylethanolamine synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" RELATED [ChemIDplus:] synonym: "1,2-distearoylphosphatidylethanolamine" EXACT [ChemIDplus:] synonym: "1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate" RELATED [ChemIDplus:] synonym: "3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate" RELATED [IUPAC:] synonym: "3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "DSPE" RELATED [ChemIDplus:] synonym: "octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" RELATED [ChemIDplus:] synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/f/h45H" RELATED InChI [ChEBI:] xref: Beilstein:1730642 "Beilstein Registry Number" xref: Beilstein:1811185 "Beilstein Registry Number" xref: ChemIDplus:4537-76-2 "CAS Registry Number" is_a: CHEBI:16038 relationship: has_functional_parent CHEBI:28842 [Term] id: CHEBI:47766 name: (R)-1,2-distearoylphosphatidylethanolamine alt_id: CHEBI:47765 alt_id: CHEBI:44886 synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h45H" RELATED InChI [ChEBI:] relationship: is_enantiomer_of CHEBI:47767 relationship: is_tautomer_of CHEBI:39934 is_a: CHEBI:47764 [Term] id: CHEBI:47767 name: (S)-1,2-distearoylphosphatidylethanolamine synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1/f/h45H" RELATED InChI [ChEBI:] is_a: CHEBI:47764 relationship: is_enantiomer_of CHEBI:47766 relationship: is_conjugate_base_of CHEBI:44887 [Term] id: CHEBI:47768 name: 1,2-distearoylphosphatidylethanolamine zwitterion synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/f/h42H" RELATED InChI [ChEBI:] is_a: CHEBI:16038 [Term] id: CHEBI:39934 name: (R)-1,2-distearoylphosphatidylethanolamine zwitterion synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h42H" RELATED InChI [ChEBI:] is_a: CHEBI:47768 relationship: is_tautomer_of CHEBI:47766 [Term] id: CHEBI:47769 name: 1,2-distearoylphosphatidylethanolaminium synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/fC41H83NO8P/h42,45H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:16038 [Term] id: CHEBI:44887 name: (S)-1,2-distearoylphosphatidylethanolaminium synonym: "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1/fC41H83NO8P/h42,45H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:47769 relationship: is_conjugate_acid_of CHEBI:47767 [Term] id: CHEBI:17152 name: phosphatidyldi-N-methylethanolamines alt_id: CHEBI:14798 alt_id: CHEBI:26026 alt_id: CHEBI:8125 is_a: CHEBI:16038 [Term] id: CHEBI:15958 name: phosphatidyl-N-methylethanolamines alt_id: CHEBI:14799 alt_id: CHEBI:14800 alt_id: CHEBI:26027 alt_id: CHEBI:8126 is_a: CHEBI:16038 [Term] id: CHEBI:35766 name: glycerophosphoserines is_a: CHEBI:37739 [Term] id: CHEBI:18303 name: phosphatidyl-L-serines alt_id: CHEBI:26041 alt_id: CHEBI:14801 alt_id: CHEBI:8137 synonym: "phosphatidyl-L-serine" RELATED [IntEnz:] is_a: CHEBI:35766 [Term] id: CHEBI:11750 name: 3-sn-phosphatidyl-L-serines is_a: CHEBI:18303 [Term] id: CHEBI:34086 name: \{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}serine is_a: CHEBI:11750 [Term] id: CHEBI:37646 name: 2-acyl-sn-glycero-3-phosphoserines alt_id: CHEBI:986 alt_id: CHEBI:19440 is_a: CHEBI:35766 [Term] id: CHEBI:35774 name: CDP-glycerols is_a: CHEBI:37739 [Term] id: CHEBI:16371 name: CDP-acylglycerols alt_id: CHEBI:20866 alt_id: CHEBI:13267 alt_id: CHEBI:3267 is_a: CHEBI:35774 [Term] id: CHEBI:17962 name: CDP-diacylglycerols alt_id: CHEBI:3269 alt_id: CHEBI:13269 alt_id: CHEBI:20868 synonym: "CDP-diacylglycerol" RELATED [IntEnz:] is_a: CHEBI:35774 [Term] id: CHEBI:34046 name: 1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 [Term] id: CHEBI:34077 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate is_a: CHEBI:17962 [Term] id: CHEBI:16337 name: phosphatidic acids alt_id: CHEBI:26023 alt_id: CHEBI:8122 alt_id: CHEBI:14795 def: "Derivatives of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids." [] synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-sn-Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidate" RELATED [KEGG COMPOUND:] synonym: "Phosphatidic acid" RELATED [KEGG COMPOUND:] synonym: "phosphatidic acid" RELATED [IntEnz:] synonym: "C5H7O8PR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00416 "KEGG COMPOUND" is_a: CHEBI:37739 [Term] id: CHEBI:29089 name: 1,2-diacyl-sn-glycerol 3-phosphates alt_id: CHEBI:18879 alt_id: CHEBI:11149 synonym: "1,2-diacyl-sn-glycerol 3-phosphate" RELATED [IntEnz:] is_a: CHEBI:26706 is_a: CHEBI:16337 [Term] id: CHEBI:34078 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-phosphate is_a: CHEBI:29089 [Term] id: CHEBI:34081 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate is_a: CHEBI:29089 [Term] id: CHEBI:34087 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate is_a: CHEBI:29089 [Term] id: CHEBI:26025 name: phosphatidyl group def: "An acyl group derived from a phosphatidic acid." [] synonym: "1,2-diacyl-sn-glycero(3)phospho" EXACT IUPAC_NAME [IUPAC:] synonym: "Ptd" RELATED [IUPAC:] synonym: "phosphatidyl" RELATED [ChEBI:] relationship: is_substituent_group_from CHEBI:16337 [Term] id: CHEBI:36570 name: monoacylglycerol phosphates is_a: CHEBI:37739 [Term] id: CHEBI:17088 name: acyl-sn-glycerol 3-phosphates alt_id: CHEBI:22224 alt_id: CHEBI:2460 alt_id: CHEBI:13726 synonym: "Acyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "acyl-sn-glycerol 3-phosphate" RELATED [IntEnz:] xref: KEGG COMPOUND:C03849 "KEGG COMPOUND" is_a: CHEBI:36570 is_a: CHEBI:26706 [Term] id: CHEBI:37296 name: 1-alkyl-2-acyl-sn-glycerol 3-phosphates alt_id: CHEBI:597 alt_id: CHEBI:19007 is_a: CHEBI:17088 is_a: CHEBI:22329 [Term] id: CHEBI:17555 name: 1-alkyl-2-acetyl-sn-glycerol 3-phosphates alt_id: CHEBI:11237 alt_id: CHEBI:11241 alt_id: CHEBI:19003 alt_id: CHEBI:594 is_a: CHEBI:37296 [Term] id: CHEBI:16975 name: 1-acyl-sn-glycerol 3-phosphates alt_id: CHEBI:590 alt_id: CHEBI:18993 alt_id: CHEBI:11227 synonym: "1-Acyl-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-acyl-sn-glycerol 3-phosphate" RELATED [IntEnz:] synonym: "C4H8O7PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00681 "KEGG COMPOUND" is_a: CHEBI:17088 [Term] id: CHEBI:15799 name: 1-palmitoyl-sn-glycerol 3-phosphate alt_id: CHEBI:19078 alt_id: CHEBI:11279 alt_id: CHEBI:664 synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate" RELATED [ChEBI:] synonym: "1-palmitoyl-sn-glycerol 3-phosphate" EXACT [IntEnz:] synonym: "1-Hexadecanoyl-sn-glycero-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-Palmitoylglycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C19H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1/f/h22-23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04036 "KEGG COMPOUND" is_a: CHEBI:16975 [Term] id: CHEBI:28656 name: 3-phosphoglycerol-glutathione alt_id: CHEBI:1660 alt_id: CHEBI:20190 is_a: CHEBI:16975 is_a: CHEBI:24337 [Term] id: CHEBI:17936 name: 2-acyl-sn-glycerol 3-phosphates alt_id: CHEBI:987 alt_id: CHEBI:19441 alt_id: CHEBI:11500 is_a: CHEBI:17088 [Term] id: CHEBI:36571 name: prenylglycerol phosphates is_a: CHEBI:37739 [Term] id: CHEBI:24232 name: geranylgeranylglycerol 1-phosphates is_a: CHEBI:36571 is_a: CHEBI:26707 [Term] id: CHEBI:16266 name: 2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate) alt_id: CHEBI:871 alt_id: CHEBI:11416 alt_id: CHEBI:19305 synonym: "2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate" RELATED [IntEnz:] synonym: "2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate" RELATED [ChEBI:] synonym: "C43H73O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04638 "KEGG COMPOUND" is_a: CHEBI:24232 [Term] id: CHEBI:48869 name: 3-O-(geranylgeranyl)glycerol 1-phosphate synonym: "2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/f/h25-26H" RELATED InChI [ChEBI:] is_a: CHEBI:24232 [Term] id: CHEBI:48868 name: sn-1-O-(geranylgeranyl)glycerol 3-phosphate synonym: "(2R)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H41O6P" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m1/s1/f/h25-26H" RELATED InChI [ChEBI:] xref: Beilstein:10308191 "Beilstein Registry Number" is_a: CHEBI:48869 relationship: is_enantiomer_of CHEBI:16206 [Term] id: CHEBI:16206 name: sn-3-O-(geranylgeranyl)glycerol 1-phosphate alt_id: CHEBI:12845 alt_id: CHEBI:10644 alt_id: CHEBI:26694 alt_id: CHEBI:12846 synonym: "(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-3-O-(Geranylgeranyl)glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C23H41O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1/f/h25-26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04590 "KEGG COMPOUND" xref: Beilstein:6156507 "Beilstein Registry Number" is_a: CHEBI:48869 relationship: is_enantiomer_of CHEBI:48868 [Term] id: CHEBI:36567 name: glycerophosphonolipids is_a: CHEBI:35741 is_a: CHEBI:36568 [Term] id: CHEBI:37731 name: diacylglycerol 2-aminoethylphosphonates alt_id: CHEBI:23661 alt_id: CHEBI:4482 is_a: CHEBI:36567 [Term] id: CHEBI:34085 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate) is_a: CHEBI:37731 [Term] id: CHEBI:27980 name: diacylglycerol 2-trimethylaminoethylphosphonates alt_id: CHEBI:4483 alt_id: CHEBI:23662 is_a: CHEBI:36567 [Term] id: CHEBI:34084 name: 1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate) is_a: CHEBI:27980 [Term] id: CHEBI:19000 name: 1-alkenyl-2-acylglycerols is_a: CHEBI:35741 [Term] id: CHEBI:36594 name: 1-alkylglycerols alt_id: CHEBI:18982 alt_id: CHEBI:19018 is_a: CHEBI:35741 [Term] id: CHEBI:19052 name: 1-hydroxyalkyl-sn-glycerols is_a: CHEBI:36594 [Term] id: CHEBI:36727 name: 1-alkyl-2,3-diacylglycerols is_a: CHEBI:35741 [Term] id: CHEBI:18979 name: 1-alkyl-2-acetyl-3-acyl-sn-glycerols is_a: CHEBI:36727 [Term] id: CHEBI:19009 name: 1-alkyl-2-acylglycerols is_a: CHEBI:35741 [Term] id: CHEBI:16291 name: 1-alkyl-2-acetyl-sn-glycerols alt_id: CHEBI:19006 alt_id: CHEBI:596 alt_id: CHEBI:18980 alt_id: CHEBI:11240 is_a: CHEBI:19009 [Term] id: CHEBI:37812 name: dialkylglycerols is_a: CHEBI:35741 [Term] id: CHEBI:34227 name: 2,3-di-O-phytanyl-sn-glycerol is_a: CHEBI:37812 [Term] id: CHEBI:34606 name: caldarchaeol is_a: CHEBI:37812 [Term] id: CHEBI:36307 name: glycosyl alditols is_a: CHEBI:17522 [Term] id: CHEBI:24406 name: glycosylglycerols is_a: CHEBI:36307 [Term] id: CHEBI:24168 name: galactosylglycerols is_a: CHEBI:24406 is_a: CHEBI:36307 [Term] id: CHEBI:15754 name: 3-O-beta-D-galactosyl-sn-glycerol alt_id: CHEBI:1677 alt_id: CHEBI:11746 alt_id: CHEBI:20243 alt_id: CHEBI:5259 synonym: "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-beta-D-galactosyl-sn-glycerol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-beta-D-galactosyl-sn-glycerol" RELATED [IntEnz:] synonym: "3-beta-D-Galactosyl-sn-glycerol" RELATED [KEGG COMPOUND:] synonym: "Galactosylglycerol" RELATED [KEGG COMPOUND:] synonym: "C9H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05401 "KEGG COMPOUND" is_a: CHEBI:24168 [Term] id: CHEBI:24167 name: galactosylglycerol phosphates is_a: CHEBI:36310 relationship: has_functional_parent CHEBI:24168 [Term] id: CHEBI:17506 name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:11465 alt_id: CHEBI:976 alt_id: CHEBI:19415 synonym: "(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate" EXACT [ChEBI:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04641 "KEGG COMPOUND" is_a: CHEBI:24167 [Term] id: CHEBI:17954 name: 1-alpha-D-galactosyl-sn-glycerol 3-phosphate alt_id: CHEBI:22375 alt_id: CHEBI:12307 alt_id: CHEBI:10233 is_a: CHEBI:24167 [Term] id: CHEBI:24287 name: glucosylglycerols is_a: CHEBI:24406 is_a: CHEBI:36307 [Term] id: CHEBI:24286 name: glucosylglycerol phosphates is_a: CHEBI:36310 relationship: has_functional_parent CHEBI:24287 [Term] id: CHEBI:16720 name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate alt_id: CHEBI:980 alt_id: CHEBI:11468 alt_id: CHEBI:19416 alt_id: CHEBI:11469 synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](CO)(COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1/f/h15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C10517 "KEGG COMPOUND" is_a: CHEBI:24286 [Term] id: CHEBI:46658 name: heptitols synonym: "heptitol" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:46657 name: perseitol synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46658 [Term] id: CHEBI:22297 name: alditol phosphates synonym: "alditol phosphate" RELATED [ChEBI:] is_a: CHEBI:26816 is_a: CHEBI:17522 [Term] id: CHEBI:22292 name: alditol 1-phosphates synonym: "alditol 1-phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:16298 name: D-mannitol 1-phosphate alt_id: CHEBI:4205 alt_id: CHEBI:21051 alt_id: CHEBI:12997 synonym: "1-O-phosphono-D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-mannitol 1-phosphate" EXACT [IntEnz:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16899 is_a: CHEBI:22292 is_a: CHEBI:24582 [Term] id: CHEBI:28663 name: galactitol 1-phosphate alt_id: CHEBI:5252 alt_id: CHEBI:14287 alt_id: CHEBI:24140 synonym: "1-O-phosphono-D-galactitol" RELATED [IUPAC:] synonym: "D-galactitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactitol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Galactitol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "L-Galactitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "galactitol-1-phosphate" RELATED [IntEnz:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15664-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C06311 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16813 is_a: CHEBI:22292 is_a: CHEBI:24582 [Term] id: CHEBI:22293 name: alditol 3-phosphates synonym: "alditol 3-phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:21092 name: D-glucitol 3-phosphate synonym: "3-O-phosphono-D-glucitol" RELATED [IUPAC:] synonym: "D-glucitol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sorbitol 3-phosphate" RELATED [ChEBI:] synonym: "C6H15O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] is_a: CHEBI:22293 is_a: CHEBI:26725 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:22294 name: alditol 4-phosphates synonym: "alditol 4-phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:16578 name: 4-CDP-2-C-methyl-D-erythritol alt_id: CHEBI:1770 alt_id: CHEBI:11938 synonym: "cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11435 "KEGG COMPOUND" is_a: CHEBI:35240 is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:16840 name: 4-CDP-2-C-methyl-D-erythritol 2-phosphate alt_id: CHEBI:1266 alt_id: CHEBI:11649 alt_id: CHEBI:11650 synonym: "4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol" RELATED [KEGG COMPOUND:] synonym: "C14H26N3O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O)[C@]([H])(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N3O17P3/c14-9-1-2-16(13(21)15-9)12-11(20)10(19)8(31-12)5-30-36(27,28)33-35(25,26)29-4-6(18)7(3-17)32-34(22,23)24/h1-2,6-8,10-12,17-20H,3-5H2,(H,25,26)(H,27,28)(H2,14,15,21)(H2,22,23,24)/t6-,7+,8-,10-,11-,12-/m1/s1/f/h22-23,25,27H,14H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11436 "KEGG COMPOUND" is_a: CHEBI:35240 is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:31692 name: 1-deoxy-1-iminoerythritol 4-phosphate is_a: CHEBI:22294 is_a: CHEBI:26980 [Term] id: CHEBI:22295 name: alditol 5-phosphates synonym: "alditol 5-phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:28455 name: L-arabinitol 5-phosphate alt_id: CHEBI:21227 alt_id: CHEBI:6176 synonym: "1-O-phosphono-D-arabinitol" RELATED [IUPAC:] synonym: "5-O-phosphono-L-arabinitol" RELATED [ChEBI:] synonym: "D-arabinitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03509 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18403 relationship: has_functional_parent CHEBI:18333 is_a: CHEBI:22295 is_a: CHEBI:22593 [Term] id: CHEBI:37534 name: ribitol 5-phosphate alt_id: CHEBI:8842 alt_id: CHEBI:26553 is_a: CHEBI:22295 is_a: CHEBI:26554 [Term] id: CHEBI:16246 name: D-ribitol 5-phosphate alt_id: CHEBI:44693 alt_id: CHEBI:45310 alt_id: CHEBI:13009 alt_id: CHEBI:4231 alt_id: CHEBI:21075 synonym: "5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribitol 5-phosphate" EXACT [IntEnz:] synonym: "D-Ribitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: MSDchem:OR5 "MSDchem" xref: MSDchem:R5P "MSDchem" xref: KEGG COMPOUND:C01068 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:37534 [Term] id: CHEBI:16772 name: xylitol 5-phosphate alt_id: CHEBI:10079 alt_id: CHEBI:42125 alt_id: CHEBI:27340 alt_id: CHEBI:15329 synonym: "D-xylitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylitol 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02895 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17151 is_a: CHEBI:22295 is_a: CHEBI:27341 [Term] id: CHEBI:18247 name: 5-amino-6-(5-phosphoribitylamino)uracil alt_id: CHEBI:2031 alt_id: CHEBI:12107 synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5'-phosphoribitylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5-phosphoribitylamino)uracil" EXACT [KEGG COMPOUND:] synonym: "5-amino-6-(5-phosphoribitylamino)uracil" EXACT [IntEnz:] synonym: "C9H17N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=C(NCC(O)C(O)C(O)COP(O)(O)=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04454 "KEGG COMPOUND" is_a: CHEBI:26554 is_a: CHEBI:22295 is_a: CHEBI:22532 [Term] id: CHEBI:35375 name: alditol 6-phosphates alt_id: CHEBI:2557 alt_id: CHEBI:22296 synonym: "Alditol 6-phosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02810 "KEGG COMPOUND" is_a: CHEBI:22297 [Term] id: CHEBI:17044 name: D-glucitol 6-phosphate alt_id: CHEBI:15094 alt_id: CHEBI:4247 alt_id: CHEBI:9202 alt_id: CHEBI:45426 alt_id: CHEBI:21093 alt_id: CHEBI:13021 synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucitol, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Sorbitol-6-phosphate" RELATED [ChemIDplus:] synonym: "sorbitol 6-phosphate" RELATED [IntEnz:] synonym: "D-Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sorbitol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-sorbitol 6-phosphate" RELATED [IntEnz:] synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:20479-58-7 "CAS Registry Number" xref: KEGG COMPOUND:C01096 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17924 is_a: CHEBI:35375 is_a: CHEBI:26725 [Term] id: CHEBI:24582 name: hexitol phosphates synonym: "hexitol phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:26725 name: glucitol phosphates synonym: "sorbitol phosphate" RELATED [ChEBI:] is_a: CHEBI:24582 [Term] id: CHEBI:25898 name: pentitol phosphates synonym: "pentitol phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:22593 name: arabinitol phosphates synonym: "arabinitol phosphate" RELATED [ChEBI:] is_a: CHEBI:25898 [Term] id: CHEBI:26554 name: ribitol phosphates synonym: "ribitol phosphate" RELATED [ChEBI:] synonym: "ribitol phosphate" RELATED [IntEnz:] is_a: CHEBI:25898 [Term] id: CHEBI:26172 name: poly(ribitol phosphate)s is_a: CHEBI:26554 [Term] id: CHEBI:17398 name: N-acetyl-D-glucosaminyl-poly(ribitol phosphate) alt_id: CHEBI:21534 alt_id: CHEBI:12569 alt_id: CHEBI:7135 is_a: CHEBI:26172 [Term] id: CHEBI:16644 name: O-D-alanyl-poly(ribitol phosphate) alt_id: CHEBI:12707 alt_id: CHEBI:7679 alt_id: CHEBI:21935 is_a: CHEBI:26172 [Term] id: CHEBI:16051 name: poly(ribitol phosphate) alt_id: CHEBI:8292 alt_id: CHEBI:26171 alt_id: CHEBI:14849 is_a: CHEBI:26172 [Term] id: CHEBI:27863 name: beta-D-glucosylpoly(ribitol phosphate) alt_id: CHEBI:10403 alt_id: CHEBI:22802 alt_id: CHEBI:12377 is_a: CHEBI:26172 [Term] id: CHEBI:32098 name: riboflavin sodium phosphate relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:26554 [Term] id: CHEBI:15045 name: riboflavin cyclic 4',5'-phosphate relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:26554 [Term] id: CHEBI:43395 name: (1S)-1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol 5-phosphate is_a: CHEBI:38670 is_a: CHEBI:26554 is_a: CHEBI:46776 [Term] id: CHEBI:44126 name: (5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1,2-dideoxyribofuranose 5-monophosphate is_a: CHEBI:26554 is_a: CHEBI:47810 [Term] id: CHEBI:27341 name: xylitol phosphates synonym: "xylitol phosphate" RELATED [ChEBI:] is_a: CHEBI:25898 [Term] id: CHEBI:45538 name: 1,4-anhydro-5-O-phosphono-D-xylitol alt_id: CHEBI:44321 alt_id: CHEBI:45535 is_a: CHEBI:27341 [Term] id: CHEBI:26980 name: tetritol phosphates synonym: "tetritol phosphate" RELATED [ChEBI:] is_a: CHEBI:22297 [Term] id: CHEBI:18425 name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate alt_id: CHEBI:1029 alt_id: CHEBI:11482 alt_id: CHEBI:11481 synonym: "(6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Methyl-D-erythritol 2,4-cyclodiphosphate" RELATED [KEGG COMPOUND:] synonym: "3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2-C-methyl-D-erythritol 2,4-cyclodiphosphate" RELATED [IntEnz:] synonym: "C5H12O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:143488-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C11453 "KEGG COMPOUND" is_a: CHEBI:26980 [Term] id: CHEBI:17764 name: 2-C-methyl-D-erythritol 4-(dihydrogen phosphate) alt_id: CHEBI:1030 alt_id: CHEBI:11483 synonym: "(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Methyl-D-erythritol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "2-C-methyl-D-erythritol 4-phosphate" RELATED [IntEnz:] synonym: "C5H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CO)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11434 "KEGG COMPOUND" is_a: CHEBI:26980 [Term] id: CHEBI:26707 name: glycerol phosphates is_a: CHEBI:22297 [Term] id: CHEBI:26706 name: sn-glycerol 3-phosphates is_a: CHEBI:26707 [Term] id: CHEBI:22329 name: alkyl-sn-glycerol 3-phosphates synonym: "alkyl-sn-glycerol 3-phosphate" RELATED [ChEBI:] is_a: CHEBI:26706 [Term] id: CHEBI:17106 name: 1-alkyl-sn-glycerol 3-phosphates alt_id: CHEBI:11246 alt_id: CHEBI:18981 alt_id: CHEBI:11216 alt_id: CHEBI:654 alt_id: CHEBI:11245 alt_id: CHEBI:19015 alt_id: CHEBI:603 synonym: "[H]C(OP(O)(O)=O)[C@H](O)CO[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:22329 [Term] id: CHEBI:18321 name: 1-(sn-glycero-3-phospho)-1D-myo-inositol alt_id: CHEBI:11200 alt_id: CHEBI:26695 alt_id: CHEBI:10645 synonym: "1-(sn-glycero-3-phospho)-1D-myo-inositol" EXACT [JCBN:] synonym: "1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(sn-glycero-3-Phospho)-1D-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "sn-glycero-3-Phospho-1-inositol" RELATED [KEGG COMPOUND:] synonym: "C9H19O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7+,8+,9-/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01225 "KEGG COMPOUND" is_a: CHEBI:26706 is_a: CHEBI:25446 [Term] id: CHEBI:16929 name: sn-glycero-3-phosphoethanolamine alt_id: CHEBI:12842 alt_id: CHEBI:26699 alt_id: CHEBI:10647 synonym: "2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycerophosphorylethanolamine" RELATED [ChemIDplus:] synonym: "Glycerylphosphorylethanolamine" RELATED [ChemIDplus:] synonym: "sn-Glycerol-3-phosphoethanolamine" RELATED [ChemIDplus:] synonym: "sn-glycero-3-phosphoethanolamine" EXACT [IntEnz:] synonym: "Glycerophosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "sn-glycero-3-Phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "C5H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)COP(O)(=O)OCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1190-00-7 "CAS Registry Number" is_a: CHEBI:26706 is_a: CHEBI:36711 [Term] id: CHEBI:36310 name: glycosylglycerol phosphates is_a: CHEBI:26707 [Term] id: CHEBI:3121 name: bis(glycerophospho)glycerol is_a: CHEBI:26707 [Term] id: CHEBI:37528 name: sn-glycerol 1-phosphates is_a: CHEBI:26707 [Term] id: CHEBI:16221 name: sn-glycerol 1-phosphate alt_id: CHEBI:39668 alt_id: CHEBI:26703 alt_id: CHEBI:5450 alt_id: CHEBI:26702 alt_id: CHEBI:12844 synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(glycerol 3-phosphate)" RELATED [CBN:] synonym: "L-(glycerol 1-phosphate)" RELATED [CBN:] synonym: "SN-GLYCEROL-1-PHOSPHATE" RELATED [MSDchem:] synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "sn-glycerol-1-phosphate" RELATED [IntEnz:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1723976 "Beilstein Registry Number" xref: MSDchem:1GP "MSDchem" xref: KEGG COMPOUND:C00623 "KEGG COMPOUND" is_a: CHEBI:37528 relationship: is_enantiomer_of CHEBI:15978 is_a: CHEBI:14336 [Term] id: CHEBI:21929 name: O-(sn-glycero-1-phosphoryl)-L-serine is_a: CHEBI:26649 is_a: CHEBI:37528 is_a: CHEBI:21968 [Term] id: CHEBI:15943 name: poly(glycerol phosphate)s alt_id: CHEBI:284 alt_id: CHEBI:26170 alt_id: CHEBI:14848 alt_id: CHEBI:11109 is_a: CHEBI:26707 [Term] id: CHEBI:15338 name: alanyl poly(glycerol phosphate)s alt_id: CHEBI:13750 alt_id: CHEBI:22282 alt_id: CHEBI:2541 is_a: CHEBI:15943 is_a: CHEBI:36951 [Term] id: CHEBI:15798 name: D-alanylalanyl poly(glycerol phosphate) alt_id: CHEBI:12901 alt_id: CHEBI:20895 alt_id: CHEBI:4089 is_a: CHEBI:15338 [Term] id: CHEBI:27602 name: alpha-D-glucosyl poly(glycerol phosphate) alt_id: CHEBI:10252 alt_id: CHEBI:12324 alt_id: CHEBI:22395 is_a: CHEBI:15943 is_a: CHEBI:21008 [Term] id: CHEBI:16890 name: glycerol monophosphate alt_id: CHEBI:10649 alt_id: CHEBI:35141 alt_id: CHEBI:35772 alt_id: CHEBI:12849 synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "sn-Glyceryl phosphate" RELATED [KEGG COMPOUND:] synonym: "sn-glyceryl phosphate" RELATED [IntEnz:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:27082-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C03189 "KEGG COMPOUND" is_a: CHEBI:26707 [Term] id: CHEBI:17270 name: glycerol 2-phosphate alt_id: CHEBI:42620 alt_id: CHEBI:14337 alt_id: CHEBI:5451 alt_id: CHEBI:26704 synonym: "1,2,3-propanetriol, 2-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1,3-hydroxy-2-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "beta-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "glycerol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE" RELATED [MSDchem:] synonym: "glycerol 2-phosphate" EXACT [IntEnz:] synonym: "Glycerol 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: MSDchem:G2H "MSDchem" xref: KEGG COMPOUND:C02979 "KEGG COMPOUND" xref: ChemIDplus:17181-54-3 "CAS Registry Number" is_a: CHEBI:16890 [Term] id: CHEBI:31336 name: calcium glycerophosphate relationship: has_functional_parent CHEBI:17270 [Term] id: CHEBI:14336 name: glycerol 1-phosphate synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "1-glycerophosphate" RELATED [ChemIDplus:] synonym: "1-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "3-glycerophosphate" RELATED [ChemIDplus:] synonym: "alpha-glycerophosphoric acid" RELATED [ChemIDplus:] synonym: "alpha-phosphoglycerol" RELATED [ChemIDplus:] synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol alpha-phosphate" RELATED [ChemIDplus:] synonym: "C3H9O6P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:57-03-4 "CAS Registry Number" is_a: CHEBI:16890 [Term] id: CHEBI:24583 name: hexitols synonym: "hexitol" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:16813 name: galactitol alt_id: CHEBI:24139 alt_id: CHEBI:5251 alt_id: CHEBI:14286 synonym: "meso-galactitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dulcitol" RELATED [KEGG COMPOUND:] synonym: "Dulcose" RELATED [KEGG COMPOUND:] synonym: "Galactitol" EXACT [KEGG COMPOUND:] synonym: "galactitol" EXACT [IntEnz:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:608-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01697 "KEGG COMPOUND" is_a: CHEBI:24583 [Term] id: CHEBI:24766 name: iditol synonym: "rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "Idit" RELATED [ChEBI:] synonym: "iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] xref: Beilstein:1721910 "Beilstein Registry Number" is_a: CHEBI:24583 [Term] id: CHEBI:17459 name: D-iditol alt_id: CHEBI:12993 alt_id: CHEBI:4198 alt_id: CHEBI:21042 synonym: "(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "D-Idit" RELATED [ChEBI:] synonym: "D-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-iditol" EXACT [IntEnz:] synonym: "D-Iditol" EXACT [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721905 "Beilstein Registry Number" xref: KEGG COMPOUND:25878-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C01489 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18202 is_a: CHEBI:24766 [Term] id: CHEBI:18202 name: L-iditol alt_id: CHEBI:6249 alt_id: CHEBI:21334 alt_id: CHEBI:13125 synonym: "(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "L-Idit" RELATED [ChEBI:] synonym: "L-iditol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Iditol" EXACT [KEGG COMPOUND:] synonym: "L-iditol" EXACT [IntEnz:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721900 "Beilstein Registry Number" xref: KEGG COMPOUND:488-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C01507 "KEGG COMPOUND" xref: ChemIDplus:488-45-9 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:17459 is_a: CHEBI:24766 [Term] id: CHEBI:29864 name: mannitol alt_id: CHEBI:14574 alt_id: CHEBI:25163 synonym: "mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "mannitol" EXACT [IntEnz:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24583 [Term] id: CHEBI:38030 name: L-mannitol is_a: CHEBI:29864 [Term] id: CHEBI:16899 name: D-mannitol alt_id: CHEBI:6686 alt_id: CHEBI:21050 alt_id: CHEBI:44192 alt_id: CHEBI:12996 synonym: "D-mannitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannitol" EXACT [KEGG COMPOUND:] synonym: "Mannitol" RELATED [KEGG COMPOUND:] synonym: "D-mannitol" EXACT [ChEBI:] synonym: "D-mannitol" EXACT [IntEnz:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:69-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C00392 "KEGG COMPOUND" is_a: CHEBI:29864 is_a: CHEBI:23366 [Term] id: CHEBI:49182 name: 1,5-anhydro-D-mannitol synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-Anhydro-mannitol" RELATED [ChemIDplus:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:492-93-3 "CAS Registry Number" xref: Beilstein:80735 "Beilstein Registry Number" is_a: CHEBI:22558 relationship: has_functional_parent CHEBI:16899 [Term] id: CHEBI:30911 name: glucitol alt_id: CHEBI:15093 alt_id: CHEBI:9201 alt_id: CHEBI:33796 alt_id: CHEBI:26724 alt_id: CHEBI:26726 alt_id: CHEBI:33795 synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "gulitol" RELATED [ChEBI:] synonym: "sorbitol" RELATED [IntEnz:] synonym: "Sorbitol" RELATED [KEGG COMPOUND:] synonym: "C6H14O6" RELATED FORMULA [ChEBI:] xref: Beilstein:1721909 "Beilstein Registry Number" xref: Gmelin:83165 "Gmelin Registry Number" is_a: CHEBI:24583 [Term] id: CHEBI:17924 name: D-glucitol alt_id: CHEBI:12954 alt_id: CHEBI:4246 alt_id: CHEBI:21091 alt_id: CHEBI:13020 alt_id: CHEBI:45559 synonym: "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "(-)-sorbitol" RELATED [ChemIDplus:] synonym: "D-(-)-sorbitol" RELATED [ChemIDplus:] synonym: "D-Sorbit" RELATED [NIST Chemistry WebBook:] synonym: "D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucitol" EXACT [KEGG COMPOUND:] synonym: "D-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "L-Gulitol" RELATED [KEGG COMPOUND:] synonym: "D-sorbitol" RELATED [IntEnz:] synonym: "D-SORBITOL" RELATED [MSDchem:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721899 "Beilstein Registry Number" xref: Beilstein:4656395 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-70-4 "CAS Registry Number" xref: Gmelin:83162 "Gmelin Registry Number" xref: KEGG DRUG:D00096 "KEGG DRUG" xref: KEGG COMPOUND:50-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C00794 "KEGG COMPOUND" xref: ChemIDplus:50-70-4 "CAS Registry Number" xref: MSDchem:SOR "MSDchem" is_a: CHEBI:30911 relationship: is_enantiomer_of CHEBI:28789 [Term] id: CHEBI:16070 name: 1,5-anhydro-D-glucitol alt_id: CHEBI:40816 alt_id: CHEBI:11176 alt_id: CHEBI:18943 alt_id: CHEBI:550 synonym: "(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-ANHYDROSORBITOL" RELATED [MSDchem:] synonym: "1,5-anhydro-D-glucitol" EXACT [IntEnz:] synonym: "1,5-anhydro-D-glucitol" EXACT [ChEBI:] synonym: "1,5-anhydro-D-sorbitol" RELATED [ChEBI:] synonym: "1,5-anhydroglucitol" RELATED [ChEBI:] synonym: "1,5-Anhydro-D-glucitol" EXACT [KEGG COMPOUND:] synonym: "1,5-Anhydro-D-sorbitol" RELATED [KEGG COMPOUND:] synonym: "1,5-Anhydroglucitol" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:154-58-5 "CAS Registry Number" xref: MSDchem:ASO "MSDchem" xref: KEGG COMPOUND:154-58-5 "CAS Registry Number" xref: KEGG COMPOUND:C07326 "KEGG COMPOUND" is_a: CHEBI:22558 relationship: has_functional_parent CHEBI:17924 [Term] id: CHEBI:28789 name: L-glucitol alt_id: CHEBI:6223 alt_id: CHEBI:21394 synonym: "(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "L-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gulitol" RELATED [KEGG COMPOUND:] synonym: "L-Glucitol" EXACT [KEGG COMPOUND:] synonym: "L-Sorbitol" RELATED [KEGG COMPOUND:] synonym: "D-gulitol" RELATED [ChEBI:] synonym: "L-glucitol" EXACT [ChEBI:] synonym: "L-sorbitol" RELATED [ChEBI:] synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721906 "Beilstein Registry Number" xref: Gmelin:648560 "Gmelin Registry Number" xref: KEGG COMPOUND:6706-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C01722 "KEGG COMPOUND" xref: ChemIDplus:6706-59-8 "CAS Registry Number" is_a: CHEBI:30911 relationship: is_enantiomer_of CHEBI:17924 [Term] id: CHEBI:27527 name: melibiitol alt_id: CHEBI:25181 alt_id: CHEBI:6732 synonym: "6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "Melibiitol" EXACT [KEGG COMPOUND:] synonym: "C12H24O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05399 "KEGG COMPOUND" is_a: CHEBI:17522 [Term] id: CHEBI:25899 name: pentitols synonym: "pentitol" RELATED [ChEBI:] is_a: CHEBI:17522 [Term] id: CHEBI:17151 name: xylitol alt_id: CHEBI:15328 alt_id: CHEBI:27339 alt_id: CHEBI:10078 alt_id: CHEBI:46522 synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Xylit" RELATED [ChEBI:] synonym: "xylite" RELATED [NIST Chemistry WebBook:] synonym: "Xylitol" EXACT [KEGG COMPOUND:] synonym: "D-XYLITOL" RELATED [MSDchem:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)C([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" RELATED InChI [ChEBI:] xref: ChemIDplus:1720523 "Beilstein Registry Number" xref: Gmelin:82893 "Gmelin Registry Number" xref: ChemIDplus:87-99-0 "CAS Registry Number" xref: NIST Chemistry WebBook:87-99-0 "CAS Registry Number" xref: KEGG COMPOUND:87-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C00379 "KEGG COMPOUND" xref: MSDchem:XYL "MSDchem" is_a: CHEBI:25899 [Term] id: CHEBI:22605 name: arabinitol synonym: "arabitol" RELATED [ChEBI:] synonym: "CH5H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:25899 [Term] id: CHEBI:18333 name: D-arabinitol alt_id: CHEBI:4105 alt_id: CHEBI:12912 alt_id: CHEBI:20916 synonym: "D-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "D-Arabinol" RELATED [KEGG COMPOUND:] synonym: "D-Arabitol" RELATED [KEGG COMPOUND:] synonym: "D-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "D-arabinitol" EXACT [IntEnz:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)C([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-82-4 "CAS Registry Number" xref: KEGG COMPOUND:C01904 "KEGG COMPOUND" is_a: CHEBI:22605 [Term] id: CHEBI:17077 name: 2-carboxy-D-arabinitol alt_id: CHEBI:1034 alt_id: CHEBI:19495 alt_id: CHEBI:11536 synonym: "2-C-(hydroxymethyl)-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-D-arabinitol" EXACT [KEGG COMPOUND:] synonym: "2-carboxy-D-arabitol" RELATED [ChEBI:] synonym: "2-carboxy-D-arabinitol" EXACT [IntEnz:] synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03215 "KEGG COMPOUND" xref: Beilstein:1726018 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18333 [Term] id: CHEBI:18403 name: L-arabinitol alt_id: CHEBI:21234 alt_id: CHEBI:13073 alt_id: CHEBI:6184 synonym: "L-arabinitol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinitol" EXACT [ChEBI:] synonym: "L-arabinol" RELATED [ChEBI:] synonym: "L-arabitol" RELATED [ChEBI:] synonym: "L-lyxitol" RELATED [ChEBI:] synonym: "L-arabinitol" EXACT [IntEnz:] synonym: "L-Arabinitol" EXACT [KEGG COMPOUND:] synonym: "L-Arabinol" RELATED [KEGG COMPOUND:] synonym: "L-Arabitol" RELATED [KEGG COMPOUND:] synonym: "L-Lyxitol" RELATED [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7643-75-6 "CAS Registry Number" xref: KEGG COMPOUND:C00532 "KEGG COMPOUND" is_a: CHEBI:22605 [Term] id: CHEBI:48505 name: ribitol is_a: CHEBI:25899 [Term] id: CHEBI:15963 name: D-ribitol alt_id: CHEBI:8841 alt_id: CHEBI:15043 alt_id: CHEBI:27854 alt_id: CHEBI:26552 alt_id: CHEBI:21074 alt_id: CHEBI:4230 synonym: "meso-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Adonitol" RELATED [KEGG COMPOUND:] synonym: "Ribitol" RELATED [KEGG COMPOUND:] synonym: "ribitol" RELATED [IntEnz:] synonym: "D-Adonitol" RELATED [KEGG COMPOUND:] synonym: "D-Ribitol" EXACT [KEGG COMPOUND:] synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-" RELATED InChI [ChEBI:] xref: ChemIDplus:1720524 "Beilstein Registry Number" xref: ChemIDplus:488-81-3 "CAS Registry Number" xref: NIST Chemistry WebBook:488-81-3 "CAS Registry Number" xref: Gmelin:82894 "Gmelin Registry Number" xref: KEGG COMPOUND:488-81-3 "CAS Registry Number" xref: KEGG COMPOUND:C00474 "KEGG COMPOUND" is_a: CHEBI:48505 [Term] id: CHEBI:15934 name: 4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine alt_id: CHEBI:1761 alt_id: CHEBI:20283 alt_id: CHEBI:11929 synonym: "1-[(5-amino-2,6-dihydroxypyrimidin-4-yl)amino]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine" EXACT [KEGG COMPOUND:] synonym: "4-(1-D-Ribitylamino)-5-aminouracil" RELATED [KEGG COMPOUND:] synonym: "4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine" EXACT [ChEBI:] synonym: "4-(1-D-ribitylamino)-5-aminouracil" RELATED [ChEBI:] synonym: "C9H16N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CNC1=C(N)C(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04732 "KEGG COMPOUND" is_a: CHEBI:38340 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22532 [Term] id: CHEBI:43332 name: 1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino\}-D-ribitol relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:44976 relationship: is_tautomer_of CHEBI:40193 [Term] id: CHEBI:40193 name: 1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino\}-D-ribitol relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 relationship: is_tautomer_of CHEBI:43332 [Term] id: CHEBI:17601 name: 6,7-dimethyl-8-(1-D-ribityl)lumazine alt_id: CHEBI:20682 alt_id: CHEBI:2154 alt_id: CHEBI:12185 synonym: "1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dimethyl-8-(1'-D-ribityl)lumazine" RELATED [ChemIDplus:] synonym: "6,7-Dimethyl-8-ribityllumazine" RELATED [ChEBI:] synonym: "DMDRL" RELATED [ChemIDplus:] synonym: "6,7-dimethyl-8-(1-D-ribityl)lumazine" EXACT [ChEBI:] synonym: "6,7-Dimethyl-8-(1-D-ribityl)lumazine" EXACT [KEGG COMPOUND:] synonym: "C13H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5118-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C04332 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16489 relationship: has_functional_parent CHEBI:15963 [Term] id: CHEBI:43549 name: 1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:48507 [Term] id: CHEBI:43691 name: 1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribito is_a: CHEBI:22532 relationship: has_functional_parent CHEBI:15963 is_a: CHEBI:48503 [Term] id: CHEBI:35241 name: nucleotide-carbohydrates synonym: "nucleotide-carbohydrate" RELATED [ChEBI:] is_a: CHEBI:23008 is_a: CHEBI:47784 [Term] id: CHEBI:35240 name: nucleotide-alditols synonym: "nucleotide-alditol" RELATED [ChEBI:] is_a: CHEBI:35241 [Term] id: CHEBI:17885 name: CDP-glycerol alt_id: CHEBI:20871 alt_id: CHEBI:29068 alt_id: CHEBI:13265 alt_id: CHEBI:13271 alt_id: CHEBI:3272 synonym: "CDP-glycerol" EXACT [KEGG COMPOUND:] synonym: "cytidine 5'-[3-(2,3-dihydroxypropyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-glycerol" EXACT [IntEnz:] synonym: "CDPglycerol" RELATED [IntEnz:] synonym: "C12H21N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1/f/h21,23H,13H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00513 "KEGG COMPOUND" is_a: CHEBI:35240 [Term] id: CHEBI:16022 name: CDP-ribitol alt_id: CHEBI:13272 alt_id: CHEBI:3273 alt_id: CHEBI:20872 synonym: "Cdp ribitol" RELATED [ChemIDplus:] synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" RELATED [ChemIDplus:] synonym: "Cytidine diphosphate ribitol" RELATED [ChemIDplus:] synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "CDPribitol" RELATED [KEGG COMPOUND:] synonym: "C14H25N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1/f/h25,27H,15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3506-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C00789 "KEGG COMPOUND" is_a: CHEBI:35240 [Term] id: CHEBI:25609 name: nucleotide-sugars synonym: "nucleotide-sugar" RELATED [ChEBI:] is_a: CHEBI:35381 is_a: CHEBI:35241 [Term] id: CHEBI:35239 name: ADP-sugars alt_id: CHEBI:13228 alt_id: CHEBI:20851 alt_id: CHEBI:20845 synonym: "ADP-sugar" RELATED [IntEnz:] relationship: has_functional_parent CHEBI:16761 is_a: CHEBI:25609 [Term] id: CHEBI:17193 name: ADP-aldoses alt_id: CHEBI:13229 alt_id: CHEBI:2348 synonym: "ADPaldose" RELATED [IntEnz:] synonym: "ADP-aldose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01547 "KEGG COMPOUND" is_a: CHEBI:35239 [Term] id: CHEBI:20847 name: ADP-glycero-D-manno-heptose synonym: "adenine 5'-[3-(glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:17193 [Term] id: CHEBI:16693 name: ADP-D-glycero-D-manno-heptose alt_id: CHEBI:13223 alt_id: CHEBI:2343 alt_id: CHEBI:20842 synonym: "adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-glycero-D-manno-heptose" EXACT [IntEnz:] synonym: "ADP-D-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1/f/h30,32H,18H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06397 "KEGG COMPOUND" is_a: CHEBI:20847 [Term] id: CHEBI:15915 name: ADP-L-glycero-D-manno-heptose alt_id: CHEBI:13226 alt_id: CHEBI:2347 alt_id: CHEBI:20844 synonym: "adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-L-glycero-D-manno-heptose" EXACT [IntEnz:] synonym: "ADP-L-glycero-D-manno-heptose" EXACT [KEGG COMPOUND:] synonym: "C17H27N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1/f/h30,32H,18H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06398 "KEGG COMPOUND" is_a: CHEBI:20847 [Term] id: CHEBI:28845 name: ADP-alpha-D-mannose alt_id: CHEBI:2350 alt_id: CHEBI:20848 synonym: "adenosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADPmannose" RELATED [KEGG COMPOUND:] synonym: "APD-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1/f/h28,30H,17H2" RELATED InChI [ChEBI:] xref: Beilstein:1207860 "Beilstein Registry Number" xref: KEGG COMPOUND:C06192 "KEGG COMPOUND" is_a: CHEBI:17193 [Term] id: CHEBI:40004 name: ADP-(3-O-acetyl-D-lyxose) is_a: CHEBI:17193 [Term] id: CHEBI:16864 name: ADP-D-ribose alt_id: CHEBI:20843 alt_id: CHEBI:2344 alt_id: CHEBI:13224 synonym: "adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "ADP-D-ribose" EXACT [KEGG COMPOUND:] synonym: "ADP-D-ribose" EXACT [IntEnz:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@H](CO)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01882 "KEGG COMPOUND" is_a: CHEBI:17193 [Term] id: CHEBI:15827 name: N(2)-(ADP-D-ribosyl)-L-arginine alt_id: CHEBI:7364 alt_id: CHEBI:12633 alt_id: CHEBI:25684 relationship: has_functional_parent CHEBI:16864 is_a: CHEBI:22617 [Term] id: CHEBI:37463 name: ADP-D-ribose 2'-phosphate alt_id: CHEBI:20849 alt_id: CHEBI:2352 synonym: "2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "ADP-ribose 2'-phosphate" RELATED [ChEBI:] synonym: "ADPribose 2'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C15H24N5O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@H](CO)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h25-26,28,30H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03246 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16864 [Term] id: CHEBI:20853 name: AMP-sugars synonym: "AMP-sugar" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:18374 name: 1-(5-phosphoribosyl)-5'-AMP alt_id: CHEBI:20628 alt_id: CHEBI:11195 alt_id: CHEBI:8166 alt_id: CHEBI:7354 synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C=Nc3c(ncn3[C@@H]4O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]4O)C2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h25-26,28-29H" RELATED InChI [ChEBI:] is_a: CHEBI:20853 [Term] id: CHEBI:20855 name: ATP-sugars synonym: "ATP-sugar" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:15422 [Term] id: CHEBI:20629 name: 5-phosphoribosyl-ATP synonym: "(5-phosphoribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphoribosyl-ATPs" RELATED [ChEBI:] synonym: "C15H25N5O20P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:20855 [Term] id: CHEBI:18263 name: 1-(5-phospho-D-ribosyl)-ATP alt_id: CHEBI:11196 alt_id: CHEBI:11192 alt_id: CHEBI:8167 alt_id: CHEBI:18970 synonym: "1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-Phosphoribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "N1-(5-Phospho-D-ribosyl)-ATP" RELATED [KEGG COMPOUND:] synonym: "Phosphoribosyl-ATP" RELATED [KEGG COMPOUND:] synonym: "1-(5-phospho-D-ribosyl)-ATP" EXACT [ChEBI:] synonym: "N1-(5-phospho-D-ribosyl)-ATP" RELATED [ChEBI:] synonym: "C15H25N5O20P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)N2C=Nc3c(ncn3[C@@H]4O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]4O)C2=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1/f/h25-26,28-29,31,33H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02739 "KEGG COMPOUND" is_a: CHEBI:20629 [Term] id: CHEBI:20873 name: CDP-sugars synonym: "CDP-sugar" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:17239 [Term] id: CHEBI:17259 name: CDP-3,6-dideoxy-D-mannose alt_id: CHEBI:13260 alt_id: CHEBI:20861 alt_id: CHEBI:3262 synonym: "cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [IntEnz:] synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [KEGG COMPOUND:] synonym: "CDPtyvelose" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)[C@@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03599 "KEGG COMPOUND" is_a: CHEBI:20873 [Term] id: CHEBI:16049 name: CDP-abequose alt_id: CHEBI:3266 alt_id: CHEBI:13266 alt_id: CHEBI:20865 synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDPabequose" RELATED [KEGG COMPOUND:] synonym: "CDPabequose" RELATED [IntEnz:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01788 "KEGG COMPOUND" is_a: CHEBI:20873 [Term] id: CHEBI:28942 name: CDP-glucose alt_id: CHEBI:13264 alt_id: CHEBI:3271 alt_id: CHEBI:20870 is_a: CHEBI:20873 [Term] id: CHEBI:35242 name: CDP-D-glucose synonym: "cytidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] is_a: CHEBI:28942 [Term] id: CHEBI:17338 name: CDP-3,6-dideoxy-D-glucose alt_id: CHEBI:13259 alt_id: CHEBI:3261 alt_id: CHEBI:20860 synonym: "cytidine 5'-[3-(3,6-dideoxy-beta-D-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [IntEnz:] synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "CDPparatose" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)[C@H](O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03598 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 [Term] id: CHEBI:17817 name: CDP-4-dehydro-3,6-dideoxy-D-glucose alt_id: CHEBI:3263 alt_id: CHEBI:20862 alt_id: CHEBI:13261 synonym: "cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [IntEnz:] synonym: "C15H23N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)[C@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14?/m1/s1/f/h24,26H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 [Term] id: CHEBI:17494 name: CDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:13262 alt_id: CHEBI:20863 alt_id: CHEBI:3264 synonym: "cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [IntEnz:] synonym: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C15H23N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1/f/h25,27H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01219 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35242 [Term] id: CHEBI:20878 name: CMP-sugars synonym: "CMP-sugar" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:17361 [Term] id: CHEBI:18014 name: CMP-3-deoxy-D-manno-octulosonate alt_id: CHEBI:20874 alt_id: CHEBI:13275 alt_id: CHEBI:3277 is_a: CHEBI:20878 [Term] id: CHEBI:16788 name: CMP-N-acylneuraminates alt_id: CHEBI:20876 alt_id: CHEBI:3279 alt_id: CHEBI:13277 synonym: "CMP-N-acylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-N-acylneuraminate" RELATED [IntEnz:] synonym: "C19H28N4O16PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01064 "KEGG COMPOUND" is_a: CHEBI:20878 [Term] id: CHEBI:16556 name: CMP-N-acetylneuraminate alt_id: CHEBI:13279 alt_id: CHEBI:20875 alt_id: CHEBI:13276 alt_id: CHEBI:3278 synonym: "CMP-beta-Neu5Ac" RELATED [IUPAC:] synonym: "cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP-N-acetylneuraminate" EXACT [KEGG COMPOUND:] synonym: "C20H31N4O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]1C(O)C(O)CO)(OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(N)=NC3=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9?,10+,12+,13?,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3063-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C00128 "KEGG COMPOUND" is_a: CHEBI:16788 [Term] id: CHEBI:18098 name: CMP-N-glycoloylneuraminate alt_id: CHEBI:3280 alt_id: CHEBI:13280 alt_id: CHEBI:20877 alt_id: CHEBI:13278 synonym: "cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CMP-N-glycoloylneuraminate" EXACT [KEGG COMPOUND:] synonym: "CMP-N-glycolylneuraminate" RELATED [KEGG COMPOUND:] synonym: "CMP-NeuNGc" RELATED [KEGG COMPOUND:] synonym: "C20H31N4O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)C(O)C(O)CO)C(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8?,9+,12+,13?,14+,15+,16+,17+,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03691 "KEGG COMPOUND" is_a: CHEBI:16788 [Term] id: CHEBI:21169 name: GDP-sugars synonym: "GDP-sugar" RELATED [ChEBI:] is_a: CHEBI:25609 relationship: has_functional_parent CHEBI:17552 [Term] id: CHEBI:21161 name: GDP-D-mannuronic acid synonym: "GDP-D-mannuronic acid" EXACT [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-mannopyranosyluronic acid) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N5O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(O)=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1/f/h20,28,30,32H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" is_a: CHEBI:21169 relationship: is_conjugate_acid_of CHEBI:17466 [Term] id: CHEBI:21167 name: GDP-hexoses synonym: "GDP-hexose" RELATED [ChEBI:] is_a: CHEBI:21169 [Term] id: CHEBI:16097 name: GDP-6-deoxy-alpha-D-talose alt_id: CHEBI:13331 alt_id: CHEBI:21157 alt_id: CHEBI:5218 synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-alpha-D-talose" EXACT [IntEnz:] synonym: "GDP-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02977 "KEGG COMPOUND" is_a: CHEBI:21167 [Term] id: CHEBI:29062 name: GDP-glucose alt_id: CHEBI:13337 alt_id: CHEBI:21166 synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:17383 name: GDP-D-glucose alt_id: CHEBI:13338 alt_id: CHEBI:5223 synonym: "GDP-glucose" RELATED [KEGG COMPOUND:] synonym: "guanosine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-D-glucose" EXACT [IntEnz:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00394 "KEGG COMPOUND" is_a: CHEBI:29062 [Term] id: CHEBI:17009 name: GDP-L-fucose alt_id: CHEBI:5221 alt_id: CHEBI:21162 alt_id: CHEBI:13335 synonym: "guanosine 5'-[3-(6-deoxy-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-L-fucose" EXACT [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O16P2/c16-15-18-10-4(11(26)19-15)17-2-20(10)12-7(23)5(21)3(33-12)1-32-37(28,29)36-38(30,31)35-14-9(25)6(22)8(24)13(27)34-14/h2-3,5-9,12-14,21-25,27H,1H2,(H,28,29)(H,30,31)(H3,16,18,19,26)/t3-,5-,6-,7-,8+,9+,12-,13-,14?/m1/s1/f/h19,28,30H,16H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00325 "KEGG COMPOUND" is_a: CHEBI:21167 [Term] id: CHEBI:28530 name: GDP-4-oxo-L-fucose alt_id: CHEBI:5216 alt_id: CHEBI:21155 relationship: has_functional_parent CHEBI:17009 [Term] id: CHEBI:13332 name: GDP-beta-L-fucose synonym: "guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O16P2/c16-15-18-10-4(11(26)19-15)17-2-20(10)12-7(23)5(21)3(33-12)1-32-37(28,29)36-38(30,31)35-14-9(25)6(22)8(24)13(27)34-14/h2-3,5-9,12-14,21-25,27H,1H2,(H,28,29)(H,30,31)(H3,16,18,19,26)/t3-,5-,6-,7-,8+,9+,12-,13-,14+/m1/s1/f/h19,28,30H,16H2" RELATED InChI [ChEBI:] is_a: CHEBI:17009 [Term] id: CHEBI:21168 name: GDP-mannose synonym: "GDP-mannoses" RELATED [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:15820 name: GDP-alpha-D-mannose alt_id: CHEBI:13340 alt_id: CHEBI:5225 alt_id: CHEBI:13328 alt_id: CHEBI:13333 alt_id: CHEBI:21159 synonym: "Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "Guanosine diphosphate mannose" RELATED [ChemIDplus:] synonym: "Guanosine diphosphomannose" RELATED [ChemIDplus:] synonym: "Guanosine pyrophosphate mannose" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDPmannose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3123-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C00096 "KEGG COMPOUND" is_a: CHEBI:21168 [Term] id: CHEBI:17661 name: GDP-6-deoxy-alpha-D-mannose alt_id: CHEBI:5217 alt_id: CHEBI:21156 alt_id: CHEBI:13330 synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "GDP-6-deoxy-D-mannose" RELATED [IntEnz:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 [Term] id: CHEBI:16955 name: GDP-4-dehydro-6-deoxy-alpha-D-mannose alt_id: CHEBI:13329 alt_id: CHEBI:5214 alt_id: CHEBI:21153 synonym: "Gdp-4-keto-6-deoxymannose" RELATED [ChemIDplus:] synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester" RELATED [ChemIDplus:] synonym: "Guanosine diphosphate-4-keto-6-deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-4-dehydro-6-deoxy-alpha-D-mannose" EXACT [IntEnz:] synonym: "GDP-4-dehydro-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-6-deoxy-D-talose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-dehydro-D-rhamnose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-keto-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-oxo-6-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15820 [Term] id: CHEBI:21164 name: GDP-L-mannose synonym: "guanosine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O16P2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(N)=Nc34)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] is_a: CHEBI:21168 [Term] id: CHEBI:27719 name: GDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:5215 alt_id: CHEBI:21154 synonym: "guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "GDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H23N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(N)=Nc34)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05344 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21164 [Term] id: CHEBI:27886 name: GDP-6-deoxy-L-mannose alt_id: CHEBI:21158 alt_id: CHEBI:5219 synonym: "GDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "GDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "C16H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(N)=Nc34)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1/f/h20,28,30H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05386 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21164 [Term] id: CHEBI:35245 name: GDP-galactose synonym: "guanosine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H25N5O15P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:21167 [Term] id: CHEBI:18038 name: GDP-L-galactose alt_id: CHEBI:21163 alt_id: CHEBI:5222 alt_id: CHEBI:13336 synonym: "guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-L-galactose" EXACT [KEGG COMPOUND:] synonym: "GDP-L-galactose" EXACT [IntEnz:] synonym: "C16H25N5O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02280 "KEGG COMPOUND" is_a: CHEBI:35245 [Term] id: CHEBI:35246 name: GDP-D-galactose synonym: "guanosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7+,8-,9+,10-,11-,14-,15?/m1/s1/f/h20,29,31H,17H2" RELATED InChI [ChEBI:] is_a: CHEBI:35245 [Term] id: CHEBI:28439 name: GDP-3,6-dideoxy-D-galactose alt_id: CHEBI:5213 alt_id: CHEBI:21152 synonym: "guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(N)=Nc34)[C@H](O)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1/f/h20,27,29H,17H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35246 [Term] id: CHEBI:17466 name: GDP-D-mannuronate alt_id: CHEBI:5220 alt_id: CHEBI:21160 alt_id: CHEBI:13334 synonym: "guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP-D-mannuronate" EXACT [KEGG COMPOUND:] synonym: "GDP-D-mannuronate" EXACT [IntEnz:] synonym: "C16H20N5O17P2" RELATED FORMULA [ChEBI:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OC4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C([O-])=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1/fC16H20N5O17P2/h20H,17H2/q-3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00976 "KEGG COMPOUND" is_a: CHEBI:21169 relationship: is_conjugate_base_of CHEBI:21161 [Term] id: CHEBI:22080 name: TDP-sugars is_a: CHEBI:25609 [Term] id: CHEBI:23557 name: dTDP-sugars synonym: "dTDP-sugar" RELATED [ChEBI:] is_a: CHEBI:22080 relationship: has_functional_parent CHEBI:18075 [Term] id: CHEBI:27948 name: dTDP-D-desosamine alt_id: CHEBI:29727 alt_id: CHEBI:23549 synonym: "thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "dTDP-D-desosamine" EXACT [KEGG COMPOUND:] synonym: "C18H31N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@@H]([C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@H]2O)N3C=C(C)C(=O)NC3=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1/f/h19,26,28H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11911 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:17510 name: dTDP-D-fucose alt_id: CHEBI:14085 alt_id: CHEBI:10521 alt_id: CHEBI:23550 synonym: "thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-D-fucose" EXACT [IntEnz:] synonym: "dTDP-D-fucose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07277 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:15848 name: dTDP-galactose alt_id: CHEBI:23555 alt_id: CHEBI:10527 alt_id: CHEBI:14090 synonym: "thymidine 5'-(3-galactopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDPgalactose" RELATED [KEGG COMPOUND:] synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:14086 name: dTDP-D-galactose synonym: "dTDP-D-galactose" EXACT [IntEnz:] synonym: "dTDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02097 "KEGG COMPOUND" is_a: CHEBI:15848 [Term] id: CHEBI:16620 name: dTDP-4-dehydro-6-deoxy-D-galactose alt_id: CHEBI:23541 alt_id: CHEBI:14080 alt_id: CHEBI:10509 synonym: "thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14086 [Term] id: CHEBI:15972 name: dTDP-4-amino-4,6-dideoxy-D-galactose alt_id: CHEBI:23539 alt_id: CHEBI:10507 alt_id: CHEBI:14078 synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-amino-4,6-dideoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1/f/h18,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04346 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15848 [Term] id: CHEBI:15700 name: dTDP-glucose alt_id: CHEBI:14089 alt_id: CHEBI:14091 alt_id: CHEBI:23556 alt_id: CHEBI:10528 synonym: "thymidine 5'-(3-glucopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDPglucose" RELATED [KEGG COMPOUND:] synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00842 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:35248 name: dTDP-D-glucose synonym: "thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] is_a: CHEBI:15700 [Term] id: CHEBI:28511 name: dTDP-3,4-didehydro-2,6-dideoxy-D-glucose alt_id: CHEBI:23534 alt_id: CHEBI:10501 synonym: "thymidine 5'-[3-(2-deoxy-D-hexo-3,4-diulopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-{3-[(6R)-6-(hydroxymethyl)-4,5-dioxotetrahydro-2H-pyran-2-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3,4-dioxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H22N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13?/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06620 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:28375 name: dTDP-3-amino-3,4,6-trideoxy-D-glucose alt_id: CHEBI:29718 alt_id: CHEBI:23535 synonym: "thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-amino-3,4,6-trideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1/f/h18,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11910 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:30906 name: dTDP-3-dehydro-4,6-dideoxy-D-glucose alt_id: CHEBI:23536 alt_id: CHEBI:29721 synonym: "thymidine 5'-[3-(4,6-dideoxy-D-erythro-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [ChEBI:] synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15?/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11909 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:27678 name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:10504 alt_id: CHEBI:23537 synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-3-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06617 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:28294 name: dTDP-4-acetamido-4,6-dideoxy-D-glucose alt_id: CHEBI:10505 alt_id: CHEBI:23538 synonym: "dTDP-4-acetamido-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C18H29N3O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1/f/h19-20,28,30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06018 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:15952 name: dTDP-4-amino-4,6-dideoxy-D-glucose alt_id: CHEBI:23540 alt_id: CHEBI:14079 alt_id: CHEBI:10508 synonym: "thymidine 5'-[3-(4-amino-4,6-dideoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-amino-4,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C16H27N3O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1/f/h18,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:16128 name: dTDP-4-dehydro-6-deoxy-alpha-D-glucose alt_id: CHEBI:14081 alt_id: CHEBI:10510 alt_id: CHEBI:23542 synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00687 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:30940 name: dTDP-4-dehydro-2,6-dideoxy-D-glucose alt_id: CHEBI:23544 alt_id: CHEBI:29723 synonym: "thymidine 5'-[3-(2,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-2,6-dideoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13?/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35248 [Term] id: CHEBI:35249 name: dTDP-L-glucose synonym: "2'-deoxythymidine 5'-[3-(L-glucopyranosyl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13-,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] is_a: CHEBI:15700 [Term] id: CHEBI:28176 name: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:23545 alt_id: CHEBI:10514 synonym: "thymidine 5'-[3-(2,6-dideoxy-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-2,6-dideoxy-L-glucose" RELATED [KEGG COMPOUND:] synonym: "C16H24N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1/f/h17,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06622 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 [Term] id: CHEBI:27498 name: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose alt_id: CHEBI:23546 alt_id: CHEBI:10515 synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose" RELATED [KEGG COMPOUND:] synonym: "C17H26N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1/f/h18,25,27H" RELATED InChI [ChEBI:] xref: Beilstein:8741239 "Beilstein Registry Number" xref: KEGG COMPOUND:C06623 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35249 [Term] id: CHEBI:16081 name: dTDP-L-dihydrostreptose alt_id: CHEBI:10524 alt_id: CHEBI:14088 alt_id: CHEBI:23553 synonym: "thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-L-dihydrostreptose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@]1(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03442 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:27801 name: dTDP-L-mycarose alt_id: CHEBI:23554 alt_id: CHEBI:29731 synonym: "dTDP-2,6-dideoxy-3-C-methyl-L-ribo-hexose" RELATED [ChEBI:] synonym: "thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-L-ribo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-L-mycarose" EXACT [KEGG COMPOUND:] synonym: "C17H28N2O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13?,14-,17+/m0/s1/f/h18,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11916 "KEGG COMPOUND" is_a: CHEBI:23557 [Term] id: CHEBI:35251 name: dTDP-mannose synonym: "thymidine 5'-(3-mannopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23557 [Term] id: CHEBI:35252 name: dTDP-L-mannose synonym: "thymidine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] is_a: CHEBI:35251 [Term] id: CHEBI:15744 name: dTDP-4-dehydro-6-deoxy-L-mannose alt_id: CHEBI:10511 alt_id: CHEBI:23543 alt_id: CHEBI:14082 synonym: "thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "dTDP-4-oxo-6-deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "dTDP-4-oxo-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [IntEnz:] synonym: "C16H24N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00688 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 [Term] id: CHEBI:15774 name: dTDP-6-deoxy-L-mannose alt_id: CHEBI:10518 alt_id: CHEBI:23547 alt_id: CHEBI:14083 synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:] synonym: "dTDP-L-rhamnose" RELATED [KEGG COMPOUND:] synonym: "dTDP-6-deoxy-L-mannose" EXACT [IntEnz:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: ChemIDplus:2147-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C03319 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35252 [Term] id: CHEBI:35253 name: dTDP-talose synonym: "thymidine 5'-(3-talopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23557 [Term] id: CHEBI:35254 name: dTDP-L-talose synonym: "thymidine 5'-[3-(L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1/f/h17,26,28H" RELATED InChI [ChEBI:] is_a: CHEBI:35253 [Term] id: CHEBI:17307 name: dTDP-6-deoxy-L-talose alt_id: CHEBI:14084 alt_id: CHEBI:23548 alt_id: CHEBI:10519 synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "dTDP-6-deoxy-L-talose" EXACT [IntEnz:] synonym: "dTDP-6-deoxy-L-talose" EXACT [KEGG COMPOUND:] synonym: "C16H26N2O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03187 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35254 [Term] id: CHEBI:35452 name: dTDP-L-rhamnose synonym: "Dtdp-L-rhamnose" EXACT [ChemIDplus:] synonym: "Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate rhamnose" RELATED [ChemIDplus:] synonym: "Thymidine diphosphate-L-rhamnose" RELATED [ChemIDplus:] synonym: "thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N2O15P2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1/f/h17,25,27H" RELATED InChI [ChEBI:] xref: ChemIDplus:2147-59-3 "CAS Registry Number" is_a: CHEBI:23557 [Term] id: CHEBI:17297 name: UDP-sugars alt_id: CHEBI:9840 alt_id: CHEBI:22135 alt_id: CHEBI:13500 synonym: "UDP-sugar" RELATED [KEGG COMPOUND:] synonym: "UDP-sugar" RELATED [IntEnz:] xref: KEGG COMPOUND:C05227 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17659 is_a: CHEBI:25609 [Term] id: CHEBI:35451 name: UDP-D-mannose synonym: "Udp mannose" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate mannose" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24N2O17P2" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:16375-64-7 "CAS Registry Number" is_a: CHEBI:17297 [Term] id: CHEBI:47028 name: UDP-beta-L-threo-pentopyranos-4-ulose synonym: "UDP-4''-ketopentose" RELATED [KEGG COMPOUND:] synonym: "UDP-L-Ara4O" RELATED [KEGG COMPOUND:] synonym: "Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)" RELATED [ChEBI:] synonym: "uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20N2O16P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1/f/h15,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16155 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:48404 name: UDP-alpha-D-mannuronic acid synonym: "O[C@@H]1[C@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11+,12-,14-/m1/s1/f/h16,24,27,29H" RELATED InChI [ChEBI:] is_a: CHEBI:17297 [Term] id: CHEBI:48403 name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid synonym: "UDP-alpha-D-ManNAc3NAcA" RELATED [IUPAC:] synonym: "uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N4O18P2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1/f/h20-22,30,33,35H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:48404 [Term] id: CHEBI:15933 name: UDP-D-apiose alt_id: CHEBI:13502 alt_id: CHEBI:22132 alt_id: CHEBI:9842 synonym: "UDP-apiose" RELATED [IntEnz:] synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-apiose" EXACT [KEGG COMPOUND:] synonym: "UDPapiose" RELATED [KEGG COMPOUND:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1/f/h15,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01623 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:18307 name: UDP-D-galactose alt_id: CHEBI:13495 alt_id: CHEBI:22100 alt_id: CHEBI:13487 alt_id: CHEBI:9811 synonym: "Udp galactose" RELATED [ChemIDplus:] synonym: "Udpgal" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactose" RELATED [ChemIDplus:] synonym: "Uridine diphosphogalactose" RELATED [ChemIDplus:] synonym: "Uridine pyrophosphogalactose" RELATED [ChemIDplus:] synonym: "Uridinediphosphogalactose" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-galactopyranose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galactose" EXACT [KEGG COMPOUND:] synonym: "UDPgalactose" RELATED [KEGG COMPOUND:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:2956-16-3 "CAS Registry Number" xref: KEGG COMPOUND:C00052 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:18251 name: UDP-D-galactofuranose alt_id: CHEBI:9839 alt_id: CHEBI:13486 alt_id: CHEBI:22098 synonym: "uridine 5'-[3-(D-galactofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-galacto-1,4-furanose" RELATED [KEGG COMPOUND:] synonym: "UDP-D-galacto-1,4-furanose" RELATED [IntEnz:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03733 "KEGG COMPOUND" is_a: CHEBI:18307 [Term] id: CHEBI:18066 name: UDP-glucose alt_id: CHEBI:27234 alt_id: CHEBI:13505 alt_id: CHEBI:9845 alt_id: CHEBI:22103 alt_id: CHEBI:13498 alt_id: CHEBI:9895 synonym: "UDP-Glc" RELATED [JCBN:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridinediphosphoglucose" RELATED [JCBN:] synonym: "UDP-D-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-glucose" EXACT [KEGG COMPOUND:] synonym: "UDPglucose" RELATED [KEGG COMPOUND:] synonym: "Uridine diphosphate glucose" RELATED [KEGG COMPOUND:] synonym: "C15H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,26,28H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:133-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C00029 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:27988 name: UDP-2-deoxyglucose alt_id: CHEBI:9806 alt_id: CHEBI:22094 synonym: "UDP-2-deoxy-D-glucose" RELATED [ChEBI:] synonym: "uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2-deoxyglucose" EXACT [ChEBI:] synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1/f/h16,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01009 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 [Term] id: CHEBI:16553 name: UDP-4-dehydro-6-deoxy-D-glucose alt_id: CHEBI:13451 alt_id: CHEBI:9809 alt_id: CHEBI:22097 synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [IntEnz:] synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "UDP-4-keto-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "UDP-4-oxo-6-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C15H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1/f/h16,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04089 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18066 [Term] id: CHEBI:16082 name: UDP-alpha-D-xylose alt_id: CHEBI:22105 alt_id: CHEBI:13490 alt_id: CHEBI:9813 synonym: "Udp xylose" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate xylose" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-D-xylose" RELATED [KEGG COMPOUND:] synonym: "UDP-alpha-D-xylose" EXACT [KEGG COMPOUND:] synonym: "UDPxylose" RELATED [KEGG COMPOUND:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](O)CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O15P2/c1-6-7(18)4-28-14(10(6)20)31-34(26,27)32-33(24,25)29-5-8-11(21)12(22)13(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/t6-,7+,8+,10+,11+,12+,13+,14+/m0/s1/f/h16,24,26H" RELATED InChI [ChEBI:] xref: ChemIDplus:3616-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C00190 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:17983 name: UDP-L-arabinose alt_id: CHEBI:9814 alt_id: CHEBI:22106 alt_id: CHEBI:13491 synonym: "uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "UDP-L-arabinose" EXACT [IntEnz:] synonym: "C14H22N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1/f/h15,24,26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00935 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:17454 name: UDP-L-rhamnose alt_id: CHEBI:22108 alt_id: CHEBI:9816 alt_id: CHEBI:13493 synonym: "uridine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-[3-(L-rhamnopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-L-rhamnose" EXACT [KEGG COMPOUND:] synonym: "UDP-L-rhamnose" EXACT [IntEnz:] synonym: "C15H24N2O16P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1/f/h16,25,27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02199 "KEGG COMPOUND" is_a: CHEBI:17297 [Term] id: CHEBI:35262 name: UDP-amino sugars synonym: "UDP-amino sugar" RELATED [ChEBI:] is_a: CHEBI:17297 is_a: CHEBI:28963 [Term] id: CHEBI:16287 name: UDP-N-acetyl-D-mannosamine alt_id: CHEBI:9824 alt_id: CHEBI:22116 alt_id: CHEBI:13474 alt_id: CHEBI:13457 synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosamine" EXACT [IntEnz:] synonym: "UDP-N-acetyl-D-mannosamine" EXACT [IntEnz:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](O)[C@H](NC(C)=O)C(O[C@@H]1CO)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29N3O16P2/c1-7-9(5-22)35-17(12(13(7)25)19-8(2)23)36-39(31,32)37-38(29,30)33-6-10-14(26)15(27)16(34-10)21-4-3-11(24)20-18(21)28/h3-4,7,9-10,12-17,22,25-27H,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/t7-,9-,10-,12+,13+,14-,15-,16-,17?/m1/s1/f/h19-20,29,31H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01170 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:22119 name: UDP-N-acetylmannosaminouronate synonym: "UDP-N-acetylmannosaminouronates" RELATED [ChEBI:] is_a: CHEBI:35262 [Term] id: CHEBI:28581 name: UDP-N-acetyl-D-mannosaminouronate alt_id: CHEBI:9825 alt_id: CHEBI:22117 synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosaminouronate" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-mannosaminuronic acid" RELATED [KEGG COMPOUND:] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06240 "KEGG COMPOUND" is_a: CHEBI:22119 [Term] id: CHEBI:17783 name: UDP-N-acetyl-beta-D-mannosaminouronate alt_id: CHEBI:22118 alt_id: CHEBI:13469 alt_id: CHEBI:9826 synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-beta-D-mannopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" EXACT [IntEnz:] synonym: "UDP-N-acetyl-beta-D-mannosaminouronate" EXACT [KEGG COMPOUND:] synonym: "C17H25N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1/f/h18-19,27,30,32H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04427 "KEGG COMPOUND" is_a: CHEBI:28581 [Term] id: CHEBI:17882 name: UDP-N-acetylmuramic acid alt_id: CHEBI:9827 alt_id: CHEBI:13458 alt_id: CHEBI:22120 alt_id: CHEBI:13477 synonym: "uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-MurNAc" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramate" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramic acid" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramic acid" EXACT [IntEnz:] synonym: "C20H31N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1/f/h21-22,30,33,35H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01050 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:16932 name: UDP-N-acetylmuramoyl-L-alanine alt_id: CHEBI:22123 alt_id: CHEBI:9830 alt_id: CHEBI:13459 alt_id: CHEBI:13478 synonym: "uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucopyranosyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetylmuramoyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanine" EXACT [IntEnz:] synonym: "C23H36N4O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1/f/h24-26,35,38,40H" RELATED InChI [ChEBI:] xref: Beilstein:8249201 "Beilstein Registry Number" xref: KEGG COMPOUND:C01212 "KEGG COMPOUND" is_a: CHEBI:35258 relationship: has_functional_parent CHEBI:17882 [Term] id: CHEBI:16970 name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid alt_id: CHEBI:22125 alt_id: CHEBI:13461 alt_id: CHEBI:9832 alt_id: CHEBI:13482 synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid" EXACT [IntEnz:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamate" RELATED [KEGG COMPOUND:] synonym: "UDP-MurNAc-L-Ala-D-Glu" RELATED [ChEBI:] synonym: "C28H43N5O23P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1/f/h29-32,37,44,47,49H" RELATED InChI [ChEBI:] xref: Beilstein:8250679 "Beilstein Registry Number" xref: KEGG COMPOUND:C00692 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16932 [Term] id: CHEBI:46143 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid synonym: "URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE" RELATED [MSDchem:] synonym: "C28H43N5O23P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1/f/h29-32,37,44,47,49H" RELATED InChI [ChEBI:] xref: MSDchem:UAG "MSDchem" is_a: CHEBI:16970 [Term] id: CHEBI:9837 name: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C34H55N7O24P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04700 "KEGG COMPOUND" is_a: CHEBI:28289 relationship: has_functional_parent CHEBI:46143 [Term] id: CHEBI:28289 name: UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine alt_id: CHEBI:13484 alt_id: CHEBI:22130 alt_id: CHEBI:13464 synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [IntEnz:] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] xref: ChEBI:C04700 "KEGG COMPOUND" is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16970 [Term] id: CHEBI:48740 name: N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine synonym: "D-Lys(UDP-MurNAc-L-Ala-D-Glu)" RELATED [ChEBI:] synonym: "C34H55N7O24P2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1/f/h36-40,45,53,56,58H" RELATED InChI [ChEBI:] is_a: CHEBI:35257 relationship: has_functional_parent CHEBI:16970 [Term] id: CHEBI:13497 name: UDP-glucosamine synonym: "UDP-glucosamine" EXACT [IntEnz:] synonym: "UDPglucosamine" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02200 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:22102 name: UDP-D-glucosamine synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1/f/h17,26,28H" RELATED InChI [ChEBI:] is_a: CHEBI:13497 [Term] id: CHEBI:17787 name: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:22091 alt_id: CHEBI:9803 alt_id: CHEBI:13447 synonym: "uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C43H77N3O20P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1/f/h44-45,57,59H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04652 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 [Term] id: CHEBI:27392 name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine alt_id: CHEBI:9807 alt_id: CHEBI:22095 synonym: "uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C29H51N3O18P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1/f/h31,41,43H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06022 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 [Term] id: CHEBI:16435 name: UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine alt_id: CHEBI:13466 alt_id: CHEBI:22110 alt_id: CHEBI:9818 alt_id: CHEBI:13467 synonym: "UDP-N-acetylglucosamine enol-pyruvic acid" RELATED [ChEBI:] synonym: "uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylglucosamine-3-O-pyruvateether" RELATED [KEGG COMPOUND:] synonym: "C20H29N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1/f/h21-22,30,33,35H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 [Term] id: CHEBI:17222 name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine alt_id: CHEBI:9819 alt_id: CHEBI:22111 alt_id: CHEBI:13468 synonym: "uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[beta-D-galactopyranosyloxy(hydroxy)phosphoryl]-D-glucopyranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [IntEnz:] synonym: "C23H38N3O25P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1/f/h24-25,38,40,42H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04739 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 [Term] id: CHEBI:16264 name: UDP-N-acetyl-D-glucosamine alt_id: CHEBI:13475 alt_id: CHEBI:13476 alt_id: CHEBI:22115 alt_id: CHEBI:9823 alt_id: CHEBI:13473 alt_id: CHEBI:13456 synonym: "uridine 5'-[3-(acetamido-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16?/m1/s1/f/h18-19,29,31H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00043 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22102 [Term] id: CHEBI:16549 name: UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose alt_id: CHEBI:9804 alt_id: CHEBI:13448 alt_id: CHEBI:22092 relationship: has_functional_parent CHEBI:13497 [Term] id: CHEBI:17867 name: UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose alt_id: CHEBI:22093 alt_id: CHEBI:13449 alt_id: CHEBI:9805 relationship: has_functional_parent CHEBI:13497 [Term] id: CHEBI:28131 name: UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine alt_id: CHEBI:22096 alt_id: CHEBI:9808 synonym: "uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine" EXACT [KEGG COMPOUND:] synonym: "UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine" RELATED [KEGG COMPOUND:] synonym: "C31H53N3O19P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1/f/h32-33,44,46H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04738 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:13497 [Term] id: CHEBI:16846 name: UDP-galactosamine alt_id: CHEBI:35263 alt_id: CHEBI:13503 alt_id: CHEBI:9843 synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-galactosamine" EXACT [IntEnz:] synonym: "UDPgalactosamine" RELATED [KEGG COMPOUND:] synonym: "C15H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02467 "KEGG COMPOUND" is_a: CHEBI:35262 [Term] id: CHEBI:22099 name: UDP-D-galactosamine synonym: "Udp galactosamine" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Uridine 5'-diphosphogalactosamine" RELATED [ChemIDplus:] synonym: "Uridine diphosphate galactosamine" RELATED [ChEBI:] synonym: "Uridine diphosphate galactosamine" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1/f/h17,26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:17479-06-0 "CAS Registry Number" is_a: CHEBI:16846 [Term] id: CHEBI:16650 name: UDP-N-acetyl-D-galactosamine alt_id: CHEBI:22112 alt_id: CHEBI:13470 alt_id: CHEBI:13455 alt_id: CHEBI:9820 synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate N-acetylgalactosamine" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1/f/h18-19,29,31H" RELATED InChI [ChEBI:] xref: ChemIDplus:7277-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22099 [Term] id: CHEBI:17550 name: UDP-N-acetyl-D-galactosamine 4-sulfate alt_id: CHEBI:9822 alt_id: CHEBI:13472 alt_id: CHEBI:22114 synonym: "Udp-Ga1NAc-S" RELATED [ChemIDplus:] synonym: "Udp-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranosyl) ester" RELATED [ChemIDplus:] synonym: "Uridine diphosphate-N-acetylgalactosamine 4-sulfate" RELATED [ChemIDplus:] synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [IntEnz:] synonym: "C17H27N3O20P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1/f/h18-19,28,30,32H" RELATED InChI [ChEBI:] xref: ChemIDplus:3863-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C04426 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16650 is_a: CHEBI:37861 [Term] id: CHEBI:16544 name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate alt_id: CHEBI:13471 alt_id: CHEBI:22113 alt_id: CHEBI:9821 synonym: "uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [IntEnz:] synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [KEGG COMPOUND:] synonym: "C17H27N3O23P2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1/f/h18-19,27,29,31,34H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04589 "KEGG COMPOUND" is_a: CHEBI:37861 relationship: has_functional_parent CHEBI:16650 [Term] id: CHEBI:47025 name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose synonym: "UDP-beta-L-Ara4N" RELATED [ChEBI:] synonym: "uridine 5'-[3-(4-amino-4-deoxy-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N3O15P2" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1/f/h16,24,26H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:46993 is_a: CHEBI:35262 [Term] id: CHEBI:47027 name: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose synonym: "UDP-beta-L-Ara4FN" RELATED [ChEBI:] synonym: "Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)" RELATED [KEGG COMPOUND:] synonym: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N3O16P2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1/f/h16-17,26,28H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:47025 [Term] id: CHEBI:42608 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:42730 name: [(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:44276 name: [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25609 [Term] id: CHEBI:35244 name: nucleotide-oligosaccharides synonym: "nucleotide-oligosaccharide" RELATED [ChEBI:] is_a: CHEBI:35241 [Term] id: CHEBI:37398 name: nucleotide-aldonic acids is_a: CHEBI:35241 [Term] id: CHEBI:16515 name: 3-ADP-glyceric acid alt_id: CHEBI:11733 alt_id: CHEBI:1434 alt_id: CHEBI:19937 synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ADP-glyceric acid" EXACT [IntEnz:] synonym: "3-(ADP)-glycerate" RELATED [KEGG COMPOUND:] synonym: "C13H19N5O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02509 "KEGG COMPOUND" is_a: CHEBI:37398 is_a: CHEBI:24346 [Term] id: CHEBI:35258 name: glyco-amino acids synonym: "glyco-amino acid" RELATED [ChEBI:] is_a: CHEBI:33709 is_a: CHEBI:23008 [Term] id: CHEBI:35269 name: N-glycosyl amino acids synonym: "N-glycosyl amino acid" RELATED [ChEBI:] is_a: CHEBI:35258 is_a: CHEBI:21731 [Term] id: CHEBI:21836 name: N(4)-glycosyl-L-asparagines is_a: CHEBI:22654 is_a: CHEBI:35269 [Term] id: CHEBI:17261 name: N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine alt_id: CHEBI:7385 alt_id: CHEBI:19031 alt_id: CHEBI:12641 alt_id: CHEBI:11206 alt_id: CHEBI:21835 alt_id: CHEBI:691 synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" RELATED [ChemIDplus:] synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChemIDplus:] synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [ChEBI:] synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" RELATED [JCBN:] synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-N-acetylglucosaminyl-L-asparagine" RELATED [JCBN:] synonym: "AADG" RELATED [ChemIDplus:] synonym: "N-Acetylglucosaminylasparagine" RELATED [ChemIDplus:] synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" RELATED [KEGG COMPOUND:] synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" RELATED [KEGG COMPOUND:] synonym: "N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine" EXACT [IntEnz:] synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" RELATED [KEGG COMPOUND:] synonym: "C12H21N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2776-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C04540 "KEGG COMPOUND" is_a: CHEBI:21836 is_a: CHEBI:24273 [Term] id: CHEBI:21833 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 [Term] id: CHEBI:21834 name: N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine is_a: CHEBI:21836 [Term] id: CHEBI:28501 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:7080 alt_id: CHEBI:21460 is_a: CHEBI:21836 [Term] id: CHEBI:27807 name: N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine alt_id: CHEBI:7079 alt_id: CHEBI:21459 is_a: CHEBI:21836 [Term] id: CHEBI:27661 name: N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21465 alt_id: CHEBI:7083 is_a: CHEBI:21836 [Term] id: CHEBI:28372 name: N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine alt_id: CHEBI:21464 alt_id: CHEBI:7082 is_a: CHEBI:21836 [Term] id: CHEBI:18845 name: 1'-glycosyl-L-tryptophans is_a: CHEBI:27164 is_a: CHEBI:35269 [Term] id: CHEBI:35270 name: S-glycosyl amino acids synonym: "S-glycosyl amino acid" RELATED [ChEBI:] is_a: CHEBI:35258 is_a: CHEBI:35275 [Term] id: CHEBI:22049 name: S-glycosyl-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:35270 [Term] id: CHEBI:37566 name: S-beta-D-glucosyl-L-cysteine synonym: "S-beta-D-glucopyranosyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:8712840 "Beilstein Registry Number" is_a: CHEBI:22049 [Term] id: CHEBI:35272 name: O-glycosyl amino acids alt_id: CHEBI:21956 alt_id: CHEBI:35271 synonym: "O-glycosyl amino acid" RELATED [ChEBI:] is_a: CHEBI:35258 [Term] id: CHEBI:40861 name: (2S,5S)-2-amino-5-(3-fluoro-beta-D-ribofuranosyloxy)-5-hydroxypentanoic acid is_a: CHEBI:35272 is_a: CHEBI:37143 is_a: CHEBI:33704 [Term] id: CHEBI:21993 name: O(4)-glycosyl-L-hydroxyprolines is_a: CHEBI:24741 is_a: CHEBI:35272 [Term] id: CHEBI:21994 name: 5-glycosyloxy-L-lysine synonym: "O(5)-glycosyl-L-hydroxylysine" RELATED [ChEBI:] is_a: CHEBI:25095 is_a: CHEBI:35272 [Term] id: CHEBI:37564 name: 5-(beta-D-galactosyloxy)-L-lysine alt_id: CHEBI:37561 alt_id: CHEBI:20531 synonym: "C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC(CN)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26N2O7/c1-6-10(17)11(18)9(5-16)22-13(6)21-7(4-14)2-3-8(15)12(19)20/h6-11,13,16-18H,2-5,14-15H2,1H3,(H,19,20)/t6-,7?,8+,9-,10-,11+,13+/m1/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:21994 [Term] id: CHEBI:21957 name: O-glycosyl-L-serines synonym: "O-glycosyl-L-serine" RELATED [ChEBI:] is_a: CHEBI:26649 is_a: CHEBI:35272 [Term] id: CHEBI:37556 name: O-(alpha-D-mannosyl)-L-serine synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid" RELATED [IUPAC:] synonym: "3-O-(alpha-D-mannopyranosyl)-L-serine" RELATED [ChEBI:] synonym: "O-(alpha-D-mannopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Man-ser" RELATED [ChEBI:] synonym: "O-Mannopyranosyl-L-serine" RELATED [ChemIDplus:] synonym: "O-Mannopyranosylserine" RELATED [ChemIDplus:] synonym: "C9H17NO8" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:5439876 "Beilstein Registry Number" xref: ChemIDplus:78609-14-0 "CAS Registry Number" is_a: CHEBI:21957 [Term] id: CHEBI:21958 name: O-glycosyl-L-threonines is_a: CHEBI:26987 is_a: CHEBI:35272 [Term] id: CHEBI:37557 name: O-(alpha-D-mannosyl)-L-threonine synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid" RELATED [IUPAC:] synonym: "O-(alpha-D-mannopyranosyl)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Man-thr" RELATED [ChemIDplus:] synonym: "O-Mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "O-Mannopyranosylthreonine" RELATED [ChemIDplus:] synonym: "O-alpha-D-mannopyranosyl-L-threonine" RELATED [ChemIDplus:] synonym: "C10H19NO8" RELATED FORMULA [ChemIDplus:] synonym: "CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3?,4-,5+,6-,7+,8+,10+/m1/s1/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:5442330 "Beilstein Registry Number" xref: ChemIDplus:78609-12-8 "CAS Registry Number" is_a: CHEBI:21958 [Term] id: CHEBI:21990 name: O(4')-glycosyl-L-tyrosines is_a: CHEBI:27177 is_a: CHEBI:35272 [Term] id: CHEBI:24109 name: fructosyllysine synonym: "1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose lysine" RELATED [ChemIDplus:] synonym: "Fructosyl-lysine" RELATED [ChemIDplus:] synonym: "epsilon-Fructoselysine" RELATED [ChemIDplus:] synonym: "C12H24N2O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:21291-40-7 "CAS Registry Number" xref: Beilstein:2420179 "Beilstein Registry Number" is_a: CHEBI:24103 is_a: CHEBI:35258 [Term] id: CHEBI:24108 name: fructosylglycine synonym: "1-[(carboxymethyl)amino]-1-deoxy-D-fructose" RELATED [IUPAC:] synonym: "N-(1-deoxy-D-fructos-1-yl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose glycine" RELATED [ChemIDplus:] synonym: "Fructoseglycine" RELATED [ChemIDplus:] synonym: "Fructosyl-glycine" RELATED [ChemIDplus:] synonym: "C8H15NO7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2417529 "Beilstein Registry Number" xref: ChemIDplus:4429-05-4 "CAS Registry Number" is_a: CHEBI:24103 is_a: CHEBI:35258 [Term] id: CHEBI:28920 name: N-acetylmuramoyl-L-alanine alt_id: CHEBI:21541 alt_id: CHEBI:7213 is_a: CHEBI:35258 [Term] id: CHEBI:45383 name: 5-(3-amino-3-carboxypropylsulfanylmethyl)-5-deoxy-beta-D-ribose relationship: has_functional_parent CHEBI:17230 is_a: CHEBI:35258 [Term] id: CHEBI:20857 name: C-glycosyl compounds def: "Compounds arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." [] is_a: CHEBI:23008 [Term] id: CHEBI:37086 name: C-nucleosides is_a: CHEBI:20857 [Term] id: CHEBI:36991 name: C-glycosyl pyrimidines is_a: CHEBI:37086 [Term] id: CHEBI:26366 name: pseudouridines is_a: CHEBI:36991 [Term] id: CHEBI:25339 name: methylpseudouridines is_a: CHEBI:26366 [Term] id: CHEBI:19068 name: 1-methylpseudouridine is_a: CHEBI:25339 [Term] id: CHEBI:19231 name: 2'-O-methylpseudouridine is_a: CHEBI:25339 [Term] id: CHEBI:17802 name: pseudouridine alt_id: CHEBI:8610 alt_id: CHEBI:14964 alt_id: CHEBI:26364 synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" RELATED [ChEBI:] synonym: "5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Psi-uridine" RELATED [ChEBI:] synonym: "Pseudouridine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1445-07-4 "CAS Registry Number" xref: Beilstein:32779 "Beilstein Registry Number" xref: KEGG COMPOUND:1445-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C02067 "KEGG COMPOUND" is_a: CHEBI:26366 [Term] id: CHEBI:18116 name: pseudouridine 5'-phosphate alt_id: CHEBI:26365 alt_id: CHEBI:14965 alt_id: CHEBI:8611 synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol" RELATED [ChEBI:] synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "Pseudouridine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)C2=CNC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1157-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01168 "KEGG COMPOUND" is_a: CHEBI:37040 relationship: has_functional_parent CHEBI:17802 [Term] id: CHEBI:37040 name: C-nucleoside phosphates is_a: CHEBI:26816 relationship: has_functional_parent CHEBI:37086 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:47669 name: 1,3-selenazole-4-carboxamide adenine dinucleotide is_a: CHEBI:29347 is_a: CHEBI:48103 is_a: CHEBI:37040 relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:47668 name: 1,3-selenazole-4-carboxamide adenine beta-methylenedinucleotide is_a: CHEBI:48101 is_a: CHEBI:48103 relationship: has_functional_parent CHEBI:40730 is_a: CHEBI:29347 is_a: CHEBI:37040 [Term] id: CHEBI:6682 name: mangiferin synonym: "(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol" RELATED [ChEBI:] synonym: "2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Mangiferin" EXACT [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4773-96-0 "CAS Registry Number" xref: KEGG COMPOUND:C10077 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37647 is_a: CHEBI:20857 [Term] id: CHEBI:6553 name: lucenin-2 synonym: "2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Lucenin-2" EXACT [KEGG COMPOUND:] synonym: "Luteolin 6,8-di-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "C27H30O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4OC(=CC(=O)c4c2O)c5ccc(O)c(O)c5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1338702 "Beilstein Registry Number" xref: KEGG COMPOUND:29428-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C10102 "KEGG COMPOUND" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:7781 name: orientin synonym: "2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-beta-D-glucosylluteolin" RELATED [ChEBI:] synonym: "Luteolin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Orientin" EXACT [KEGG COMPOUND:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28608-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C10114 "KEGG COMPOUND" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:15864 [Term] id: CHEBI:16954 name: vitexin alt_id: CHEBI:27308 alt_id: CHEBI:15315 alt_id: CHEBI:10012 synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "apigenin 8-C-glucoside" RELATED [IUBMB:] synonym: "Apigenin 8-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Vitexin" EXACT [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C3OC(=CC(=O)C3=C(O)C=C2O)C4=CC=C(O)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3681-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C01460 "KEGG COMPOUND" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:18330 name: isovitexin alt_id: CHEBI:22806 alt_id: CHEBI:2771 alt_id: CHEBI:14482 synonym: "(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Glucosylapigenin" RELATED [ChemIDplus:] synonym: "beta-D-isovitexin" RELATED [ChEBI:] synonym: "6-C-Glucosylapigenin" RELATED [KEGG COMPOUND:] synonym: "Apigenin 6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Apigenin-6-C-glucoside" RELATED [KEGG COMPOUND:] synonym: "Isovitexin" EXACT [KEGG COMPOUND:] synonym: "Saponaretin" RELATED [KEGG COMPOUND:] synonym: "C21H20O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C=C3OC(=CC(=O)C3=C2O)C4=CC=C(O)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:29702-25-8 "CAS Registry Number" xref: KEGG COMPOUND:38953-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C01714 "KEGG COMPOUND" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:18388 [Term] id: CHEBI:17965 name: isoorientin alt_id: CHEBI:6034 alt_id: CHEBI:14471 alt_id: CHEBI:24905 synonym: "(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Homoorientin" RELATED [ChemIDplus:] synonym: "Isoorientin" EXACT [KEGG COMPOUND:] synonym: "isoorientin" EXACT [IntEnz:] synonym: "C21H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=CC(=O)c3c2O)c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4261-42-1 "CAS Registry Number" xref: KEGG COMPOUND:4261-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C01821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15864 is_a: CHEBI:20857 [Term] id: CHEBI:24088 name: formycins is_a: CHEBI:25605 is_a: CHEBI:38669 is_a: CHEBI:20857 [Term] id: CHEBI:42452 name: formycin A synonym: "(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMYCIN" RELATED [MSDchem:] synonym: "Formycin" RELATED [ChemIDplus:] synonym: "C10H13N5O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2c(n[nH]c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1/f/h15H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:624229 "Beilstein Registry Number" xref: ChemIDplus:6742-12-7 "CAS Registry Number" xref: MSDchem:FMC "MSDchem" is_a: CHEBI:24088 is_a: CHEBI:35610 [Term] id: CHEBI:42575 name: N(7)-methylformycin A synonym: "(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [MSDchem:] synonym: "C11H15N5O4" RELATED FORMULA [MSDchem:] synonym: "CNc1ncnc2c(n[nH]c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1/f/h12,16H" RELATED InChI [ChEBI:] xref: Beilstein:1022577 "Beilstein Registry Number" xref: MSDchem:FM1 "MSDchem" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:42452 [Term] id: CHEBI:42495 name: 6-methylformycin A synonym: "(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [MSDchem:] synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2c(nnc2c1N)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4529052 "Beilstein Registry Number" xref: MSDchem:FM2 "MSDchem" is_a: CHEBI:20857 relationship: has_functional_parent CHEBI:42452 [Term] id: CHEBI:42506 name: formycin A 5'-monophosphate relationship: has_functional_parent CHEBI:42452 is_a: CHEBI:35159 [Term] id: CHEBI:42654 name: formycin B synonym: "(1S)-1,4-anhydro-1-(7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMYCIN B" EXACT [MSDchem:] synonym: "Laurusin" RELATED [ChemIDplus:] synonym: "Ohyamycin" RELATED [ChemIDplus:] synonym: "C10H12N4O5" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2n[nH]c3C(=O)N=CNc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1/f/h11,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:13877-76-4 "CAS Registry Number" xref: Beilstein:624230 "Beilstein Registry Number" xref: MSDchem:FMB "MSDchem" is_a: CHEBI:24088 [Term] id: CHEBI:44722 name: 2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole synonym: "(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE" RELATED [MSDchem:] synonym: "C9H14N2O6" RELATED FORMULA [ChEBI:] synonym: "Cc1nnc(o1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:OX2 "MSDchem" is_a: CHEBI:20857 is_a: CHEBI:46810 [Term] id: CHEBI:46943 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(D-galactopyranosyl)benzamide is_a: CHEBI:46845 is_a: CHEBI:35716 is_a: CHEBI:20857 is_a: CHEBI:22702 [Term] id: CHEBI:43535 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(alpha-D-galactopyranosyl)benzamide is_a: CHEBI:46943 [Term] id: CHEBI:39606 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(beta-D-galactopyranosyl)benzamide is_a: CHEBI:46943 [Term] id: CHEBI:45823 name: 2-(beta-D-glucosyl)benzothiazole synonym: "(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15NO5S" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc3ccccc3s2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:20857 is_a: CHEBI:37947 [Term] id: CHEBI:43513 name: 2-(beta-D-glucosyl)benzimidazole synonym: "(1S)-1,5-anhydro-1-(1H-benzimidazol-2-yl)-D-glucitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc3ccccc3[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:20857 is_a: CHEBI:22715 [Term] id: CHEBI:47810 name: C-glycosylpyridines is_a: CHEBI:26421 is_a: CHEBI:20857 [Term] id: CHEBI:42018 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine-2,6-dicarboxylic acid is_a: CHEBI:47810 relationship: has_functional_parent CHEBI:46837 is_a: CHEBI:19569 [Term] id: CHEBI:42051 name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine is_a: CHEBI:47810 is_a: CHEBI:19569 [Term] id: CHEBI:41991 name: 1-(2-deoxy-5-O-phosphonoribofuranosyl)-2,4-difluoro-5-methylbenzene is_a: CHEBI:20857 is_a: CHEBI:19569 is_a: CHEBI:35496 [Term] id: CHEBI:45146 name: 5-O-phosphono-D-ribofuranosylbenzene is_a: CHEBI:20857 is_a: CHEBI:35159 [Term] id: CHEBI:45999 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol is_a: CHEBI:20857 is_a: CHEBI:48890 [Term] id: CHEBI:45855 name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol is_a: CHEBI:48890 is_a: CHEBI:20857 [Term] id: CHEBI:21731 name: N-glycosyl compounds synonym: "N-glycosyl compound" RELATED [ChEBI:] synonym: "glycosylamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23008 [Term] id: CHEBI:26789 name: streptothricin is_a: CHEBI:21731 is_a: CHEBI:21730 [Term] id: CHEBI:33838 name: nucleosides alt_id: CHEBI:13661 alt_id: CHEBI:25611 alt_id: CHEBI:7647 def: "Nucleosides are ribosyl or deoxyribosyl derivatives of the pyrimidine or purine bases adenine, guanine, xanthine, thymine, cytosine, and uracil." [] synonym: "nucleosides" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleoside" RELATED [IntEnz:] synonym: "Nucleoside" RELATED [KEGG COMPOUND:] synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00801 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:26912 [Term] id: CHEBI:47896 name: pyridine nucleosides is_a: CHEBI:33838 is_a: CHEBI:36979 [Term] id: CHEBI:46242 name: 1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione is_a: CHEBI:47896 [Term] id: CHEBI:27748 name: D-ribosylnicotinate alt_id: CHEBI:7560 alt_id: CHEBI:25531 is_a: CHEBI:47896 is_a: CHEBI:25533 [Term] id: CHEBI:15927 name: N-ribosylnicotinamide alt_id: CHEBI:21786 alt_id: CHEBI:7337 alt_id: CHEBI:12527 alt_id: CHEBI:47589 synonym: "3-carbamoyl-1-beta-D-ribofuranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "nicotinamide ribonucleoside" RELATED [ChemIDplus:] synonym: "nicotinamide ribose" RELATED [ChemIDplus:] synonym: "nicotinamide-beta-riboside" RELATED [ChemIDplus:] synonym: "N-Ribosylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "N-ribosylnicotinamide" EXACT [IntEnz:] synonym: "Nicotinamide riboside" RELATED [MSDchem:] synonym: "C11H15N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1/fC11H15N2O5/h12H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3912857 "Beilstein Registry Number" xref: ChemIDplus:1341-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C03150 "KEGG COMPOUND" xref: MSDchem:NNR "MSDchem" is_a: CHEBI:25526 is_a: CHEBI:47896 [Term] id: CHEBI:44355 name: (3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide is_a: CHEBI:47896 [Term] id: CHEBI:23636 name: deoxyribonucleosides is_a: CHEBI:33838 [Term] id: CHEBI:18274 name: 2'-deoxyribonucleosides alt_id: CHEBI:4421 alt_id: CHEBI:11568 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:19560 alt_id: CHEBI:19259 alt_id: CHEBI:1083 synonym: "2'-Deoxynucleoside" RELATED [KEGG COMPOUND:] synonym: "Deoxynucleoside" RELATED [KEGG COMPOUND:] synonym: "2'-deoxynucleoside" RELATED [IntEnz:] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02269 "KEGG COMPOUND" xref: KEGG COMPOUND:C03216 "KEGG COMPOUND" is_a: CHEBI:47018 is_a: CHEBI:23636 [Term] id: CHEBI:50131 name: 5-aza-2'-deoxycytidine synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "5-azadeoxycytidine" RELATED [ChemIDplus:] synonym: "decitabine" RELATED INN [ChemIDplus:] synonym: "C8H12N4O4" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1/f/h9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2353-33-5 "CAS Registry Number" xref: Beilstein:617982 "Beilstein Registry Number" is_a: CHEBI:18274 [Term] id: CHEBI:19254 name: purine 2'-deoxyribonucleosides is_a: CHEBI:18274 is_a: CHEBI:26394 [Term] id: CHEBI:17256 name: 2'-deoxyadenosine alt_id: CHEBI:40560 alt_id: CHEBI:4405 alt_id: CHEBI:14112 alt_id: CHEBI:19234 alt_id: CHEBI:39863 alt_id: CHEBI:40535 synonym: "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol" RELATED [IUPAC:] synonym: "2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine" RELATED [NIST Chemistry WebBook:] synonym: "9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [NIST Chemistry WebBook:] synonym: "adenine deoxyribonucleoside" RELATED [ChemIDplus:] synonym: "adenyldeoxyriboside" RELATED [ChemIDplus:] synonym: "2'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "Deoxyadenosine" RELATED [KEGG COMPOUND:] synonym: "dA" RELATED [ChEBI:] synonym: "5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [MSDchem:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h11H2" RELATED InChI [ChEBI:] xref: Gmelin:283189 "Gmelin Registry Number" xref: Beilstein:91015 "Beilstein Registry Number" xref: NIST Chemistry WebBook:958-09-8 "CAS Registry Number" xref: KEGG COMPOUND:958-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00559 "KEGG COMPOUND" xref: ChemIDplus:958-09-8 "CAS Registry Number" xref: MSDchem:3D1 "MSDchem" is_a: CHEBI:19254 [Term] id: CHEBI:17172 name: 2'-deoxyguanosine alt_id: CHEBI:4412 alt_id: CHEBI:14116 alt_id: CHEBI:23624 alt_id: CHEBI:19244 synonym: "2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "2'-Deoxyguanosine" EXACT [KEGG COMPOUND:] synonym: "Deoxyguanosine" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyguanosine" EXACT [ChEBI:] synonym: "dG" RELATED [ChEBI:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CN2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:961-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C00330 "KEGG COMPOUND" is_a: CHEBI:19254 [Term] id: CHEBI:27549 name: O(6)-methyl-2'-deoxyguanosine alt_id: CHEBI:21995 alt_id: CHEBI:7711 is_a: CHEBI:17172 [Term] id: CHEBI:28997 name: 2'-deoxyinosine alt_id: CHEBI:4413 alt_id: CHEBI:23629 alt_id: CHEBI:19248 synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxyinosine" RELATED [ChemIDplus:] synonym: "Deoxyinosine" RELATED [KEGG COMPOUND:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)N2C=NC3=C2N=CNC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:890-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C05512 "KEGG COMPOUND" is_a: CHEBI:19254 [Term] id: CHEBI:43971 name: 9-(2-deoxy-beta-D-ribofuranosyl)-6-methyl-9H-purine is_a: CHEBI:19254 [Term] id: CHEBI:19255 name: pyrimidine 2'-deoxyribonucleosides is_a: CHEBI:18274 is_a: CHEBI:26440 [Term] id: CHEBI:15698 name: 2'-deoxycytidine alt_id: CHEBI:4407 alt_id: CHEBI:41806 alt_id: CHEBI:19240 synonym: "2'-deoxycytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxycytidine" EXACT [IntEnz:] synonym: "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "dCYD" RELATED [ChemIDplus:] synonym: "2'-Deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "Deoxycytidine" RELATED [KEGG COMPOUND:] synonym: "2'-DEOXYCYTIDINE" EXACT [MSDchem:] synonym: "dC" RELATED [ChEBI:] synonym: "C9H13N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10H2" RELATED InChI [ChEBI:] xref: Gmelin:1321747 "Gmelin Registry Number" xref: Beilstein:87567 "Beilstein Registry Number" xref: ChemIDplus:951-77-9 "CAS Registry Number" xref: NIST Chemistry WebBook:951-77-9 "CAS Registry Number" xref: KEGG COMPOUND:951-77-9 "CAS Registry Number" xref: KEGG COMPOUND:C00881 "KEGG COMPOUND" xref: MSDchem:DCZ "MSDchem" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:19255 [Term] id: CHEBI:47876 name: 5-methyl-2'-deoxycytidine alt_id: CHEBI:20609 alt_id: CHEBI:2090 alt_id: CHEBI:43886 synonym: "2'-deoxy-5-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldeoxycytidine" RELATED [ChemIDplus:] synonym: "5-Methyl-2'-deoxycytidine" EXACT [KEGG COMPOUND:] synonym: "5-METHYL-2'-DEOXYCYTIDINE" EXACT [MSDchem:] synonym: "C10H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1/f/h11H2" RELATED InChI [ChEBI:] xref: Beilstein:24189 "Beilstein Registry Number" xref: ChemIDplus:838-07-3 "CAS Registry Number" xref: KEGG COMPOUND:838-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C03592 "KEGG COMPOUND" xref: MSDchem:MCY "MSDchem" is_a: CHEBI:15698 [Term] id: CHEBI:16450 name: 2'-deoxyuridine alt_id: CHEBI:23640 alt_id: CHEBI:19261 alt_id: CHEBI:14123 alt_id: CHEBI:11398 alt_id: CHEBI:11572 alt_id: CHEBI:4434 synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil" EXACT IUPAC_NAME [IUPAC:] synonym: "dU" RELATED [ChEBI:] synonym: "2'-Deoxyuridine" EXACT [KEGG COMPOUND:] synonym: "2-Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridine" RELATED [KEGG COMPOUND:] synonym: "C9H12N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(C[C@@H]1O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:951-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C00526 "KEGG COMPOUND" is_a: CHEBI:19255 [Term] id: CHEBI:17748 name: thymidine alt_id: CHEBI:19273 alt_id: CHEBI:9579 alt_id: CHEBI:45834 alt_id: CHEBI:15244 synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "2'-deoxy-5-methyluridine" RELATED [ChemIDplus:] synonym: "2'-deoxythymidine" RELATED [ChemIDplus:] synonym: "5-methyl-2'-deoxyuridine" RELATED [ChemIDplus:] synonym: "dThd" RELATED [CBN:] synonym: "thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-thymidine" RELATED [ChEBI:] synonym: "thymine 2'-deoxyriboside" RELATED [ChEBI:] synonym: "Deoxythymidine" RELATED [KEGG COMPOUND:] synonym: "Thymidine" EXACT [KEGG COMPOUND:] synonym: "THYMIDINE" EXACT [MSDchem:] synonym: "C10H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Gmelin:282610 "Gmelin Registry Number" xref: Beilstein:89285 "Beilstein Registry Number" xref: ChemIDplus:50-89-5 "CAS Registry Number" xref: KEGG COMPOUND:50-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C00214 "KEGG COMPOUND" xref: MSDchem:THM "MSDchem" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:19255 [Term] id: CHEBI:27001 name: thymidine phosphates is_a: CHEBI:25608 relationship: has_functional_parent CHEBI:17748 [Term] id: CHEBI:18075 name: dTDP alt_id: CHEBI:46061 alt_id: CHEBI:14077 alt_id: CHEBI:26998 alt_id: CHEBI:10500 synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" RELATED [ChEBI:] synonym: "deoxy-TDP" RELATED [ChemIDplus:] synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-diphosphate" RELATED [ChemIDplus:] synonym: "thymidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'- DIPHOSPHATE" RELATED [MSDchem:] synonym: "Deoxythymidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dTDP" EXACT [KEGG COMPOUND:] synonym: "C10H16N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19H" RELATED InChI [ChEBI:] xref: Beilstein:64132 "Beilstein Registry Number" xref: MSDchem:TYD "MSDchem" xref: ChemIDplus:491-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C00363 "KEGG COMPOUND" is_a: CHEBI:37037 is_a: CHEBI:27001 [Term] id: CHEBI:27645 name: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose alt_id: CHEBI:10503 synonym: "C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1/f/h17,24,26H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:18075 [Term] id: CHEBI:18077 name: dTTP alt_id: CHEBI:14093 alt_id: CHEBI:27000 alt_id: CHEBI:10530 alt_id: CHEBI:46175 synonym: "2'-deoxythymidine triphosphate" RELATED [ChemIDplus:] synonym: "5'-TTP" RELATED [ChemIDplus:] synonym: "dThd5'PPP" RELATED [CBN:] synonym: "deoxy-TTP" RELATED [ChemIDplus:] synonym: "pppdT" RELATED [CBN:] synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "dTTP" EXACT [IntEnz:] synonym: "Deoxythymidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxythymidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "TTP" RELATED [KEGG COMPOUND:] synonym: "dTTP" EXACT [KEGG COMPOUND:] synonym: "THYMIDINE-5'-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "C10H17N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:71453 "Beilstein Registry Number" xref: ChemIDplus:365-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C00459 "KEGG COMPOUND" xref: MSDchem:TTP "MSDchem" is_a: CHEBI:37043 relationship: is_conjugate_acid_of CHEBI:37568 is_a: CHEBI:27001 [Term] id: CHEBI:37568 name: dTTP(4-) synonym: "thymidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N2O14P3" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1/fC10H13N2O14P3/h11H/q-4" RELATED InChI [ChEBI:] xref: Beilstein:4628471 "Beilstein Registry Number" is_a: CHEBI:27001 relationship: is_conjugate_base_of CHEBI:18077 [Term] id: CHEBI:15246 name: thymidylate is_a: CHEBI:27001 [Term] id: CHEBI:15245 name: thymidine 5'-monophosphate synonym: "thymidine 5'-phosphate" RELATED [IntEnz:] is_a: CHEBI:36995 is_a: CHEBI:27001 [Term] id: CHEBI:17013 name: dTMP alt_id: CHEBI:45759 alt_id: CHEBI:14092 alt_id: CHEBI:46036 alt_id: CHEBI:47711 alt_id: CHEBI:10529 synonym: "5'-TMP" RELATED [ChemIDplus:] synonym: "5'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-dUMP" RELATED [ChemIDplus:] synonym: "deoxyribosylthymine monophosphate" RELATED [ChemIDplus:] synonym: "thymidine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "thymidine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "thymidine-5'-monophosphoric acid" RELATED [ChemIDplus:] synonym: "THYMIDINE-5'-PHOSPHATE" RELATED [MSDchem:] synonym: "5'-Thymidylic acid" RELATED [KEGG COMPOUND:] synonym: "Thymidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Thymidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thymidylate" RELATED [KEGG COMPOUND:] synonym: "Thymidylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:365-07-1 "CAS Registry Number" xref: Beilstein:47541 "Beilstein Registry Number" xref: MSDchem:TMPdF10 "MSDchem" xref: KEGG COMPOUND:365-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00364 "KEGG COMPOUND" is_a: CHEBI:15245 relationship: is_conjugate_acid_of CHEBI:46960 relationship: is_enantiomer_of CHEBI:42112 [Term] id: CHEBI:50300 name: dTMP residue alt_id: CHEBI:44821 alt_id: CHEBI:42220 synonym: "-dT-" RELATED [CBN:] synonym: "[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate" RELATED [MSDchem:] synonym: "5'-thymidylic acid" RELATED [MSDchem:] synonym: "5'-thymidylic acid residue" RELATED [ChEBI:] synonym: "THYMIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "C10H13N2O7P" RELATED FORMULA [ChEBI:] xref: MSDchem:PBT "MSDchem" xref: MSDchem:DT "MSDchem" relationship: is_substituent_group_from CHEBI:17013 is_a: CHEBI:50298 [Term] id: CHEBI:26999 name: dTMP(2-) synonym: "5'-O-phosphonatothymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-monophosphate" RELATED [ChEBI:] synonym: "thymidine 5'-phosphate" RELATED [CBN:] synonym: "thymidine 5'-phosphate(2-)" RELATED [ChEBI:] synonym: "C10H13N2O8P" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1/fC10H13N2O8P/h11H/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3916216 "Beilstein Registry Number" is_a: CHEBI:15245 relationship: is_conjugate_base_of CHEBI:46960 [Term] id: CHEBI:46960 name: dTMP(-) synonym: "5'-O-(hydroxyphosphinato)thymidine" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidine 5'-(hydrogen phosphate)" RELATED [CBN:] synonym: "thymidine 5'-phosphate(1-)" RELATED [ChEBI:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1/fC10H14N2O8P/h11,16H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:4159138 "Beilstein Registry Number" xref: Beilstein:7727735 "Beilstein Registry Number" is_a: CHEBI:15245 relationship: is_conjugate_base_of CHEBI:17013 relationship: is_conjugate_acid_of CHEBI:26999 [Term] id: CHEBI:41822 name: 2',3'-didehydro-3'-deoxythymidine 5'-diphosphate is_a: CHEBI:27001 is_a: CHEBI:37037 [Term] id: CHEBI:39789 name: 3'-deoxythymidine 5'-monophosphate is_a: CHEBI:27001 is_a: CHEBI:47973 [Term] id: CHEBI:26194 name: polyoxins is_a: CHEBI:25605 relationship: has_functional_parent CHEBI:17748 [Term] id: CHEBI:26192 name: polyoxin A is_a: CHEBI:26194 [Term] id: CHEBI:27559 name: polyoxin B alt_id: CHEBI:26193 alt_id: CHEBI:8313 is_a: CHEBI:26194 [Term] id: CHEBI:42198 name: 1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl\}thymine is_a: CHEBI:19255 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:43597 name: 1-(2-deoxy-beta-L-ribofuranosyl)cytosine is_a: CHEBI:19255 [Term] id: CHEBI:36987 name: 3'-deoxyribonucleosides is_a: CHEBI:23636 is_a: CHEBI:47018 [Term] id: CHEBI:29014 name: cordycepin alt_id: CHEBI:19841 alt_id: CHEBI:3881 is_a: CHEBI:36987 is_a: CHEBI:22260 is_a: CHEBI:25605 [Term] id: CHEBI:42839 name: 3'-amino-3'-deoxy-N,N-dimethyladenosine synonym: "3'-Amino-3'-deoxy-N6,N6-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-amino-3'-deoxy-N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Dimethylamino-9-(3'-ribosylamine)purine" RELATED [ChemIDplus:] synonym: "Puromycin aminonucleoside" RELATED [ChemIDplus:] synonym: "Stylomycin aminonucleoside" RELATED [ChemIDplus:] synonym: "C12H18N6O3" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:58-60-6 "CAS Registry Number" xref: Beilstein:93902 "Beilstein Registry Number" is_a: CHEBI:36987 is_a: CHEBI:22260 [Term] id: CHEBI:39874 name: 3'-deoxyguanosine is_a: CHEBI:36987 is_a: CHEBI:24458 [Term] id: CHEBI:36988 name: 5'-deoxyribonucleosides is_a: CHEBI:23636 [Term] id: CHEBI:17319 name: 5'-deoxyadenosine alt_id: CHEBI:12061 alt_id: CHEBI:1960 alt_id: CHEBI:20493 synonym: "5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-deoxyadenosine" EXACT [IntEnz:] synonym: "5'-Deoxyadenosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4754-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C05198 "KEGG COMPOUND" is_a: CHEBI:36988 is_a: CHEBI:22260 [Term] id: CHEBI:47945 name: 2',3'-dideoxyribonucleosides is_a: CHEBI:23636 [Term] id: CHEBI:48441 name: pyrimidine 2',3'-dideoxyribonucleosides is_a: CHEBI:47945 is_a: CHEBI:26440 [Term] id: CHEBI:42311 name: 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine is_a: CHEBI:37143 is_a: CHEBI:48441 [Term] id: CHEBI:48442 name: purine 2',3'-dideoxyribonucleosides is_a: CHEBI:47945 is_a: CHEBI:26394 [Term] id: CHEBI:39738 name: 9-(2,3-dideoxy-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one is_a: CHEBI:48442 [Term] id: CHEBI:47309 name: 2-chloro-2',3'-dideoxyadenosine is_a: CHEBI:36683 is_a: CHEBI:22260 is_a: CHEBI:48442 [Term] id: CHEBI:25608 name: nucleoside phosphates relationship: has_functional_parent CHEBI:33838 is_a: CHEBI:25703 is_a: CHEBI:26816 is_a: CHEBI:37734 [Term] id: CHEBI:25607 name: nucleoside monophosphates is_a: CHEBI:25608 [Term] id: CHEBI:19257 name: 2'-deoxyribonucleoside monophosphates is_a: CHEBI:25607 [Term] id: CHEBI:19252 name: 2'-deoxyribonucleoside 3'-monophosphates is_a: CHEBI:19257 is_a: CHEBI:37014 [Term] id: CHEBI:36994 name: pyrimidine 2'-deoxyribonucleoside 3'-monophosphates is_a: CHEBI:26434 is_a: CHEBI:19252 is_a: CHEBI:26436 [Term] id: CHEBI:46186 name: 2'-deoxy-2'-fluorouridine 3'-monophosphate is_a: CHEBI:23641 is_a: CHEBI:36994 is_a: CHEBI:37143 [Term] id: CHEBI:36992 name: purine 2'-deoxyribonucleoside 3'-monophosphates is_a: CHEBI:26388 is_a: CHEBI:19252 is_a: CHEBI:26390 [Term] id: CHEBI:39935 name: 2'-deoxy-3'-guanylic acid is_a: CHEBI:36992 is_a: CHEBI:23625 [Term] id: CHEBI:18241 name: 2'-deoxyribonucleoside 5'-monophosphates alt_id: CHEBI:13587 alt_id: CHEBI:4425 alt_id: CHEBI:4423 alt_id: CHEBI:19253 alt_id: CHEBI:11395 alt_id: CHEBI:23637 alt_id: CHEBI:14120 is_a: CHEBI:37016 is_a: CHEBI:19257 [Term] id: CHEBI:18326 name: cyclobutadipyrimidine bis(deoxyribonucleotide) alt_id: CHEBI:14045 alt_id: CHEBI:3998 alt_id: CHEBI:23455 is_a: CHEBI:38923 is_a: CHEBI:18241 [Term] id: CHEBI:36995 name: pyrimidine 2'-deoxyribonucleoside 5'-monophosphates is_a: CHEBI:26434 is_a: CHEBI:18241 is_a: CHEBI:26436 [Term] id: CHEBI:17622 name: dUMP alt_id: CHEBI:10532 alt_id: CHEBI:14094 alt_id: CHEBI:19263 synonym: "2'-deoxy-5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyuridylic acid" RELATED [KEGG COMPOUND:] synonym: "dUMP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyuridine 5'-monophosphate" RELATED [ChEBI:] synonym: "deoxyuridylate" RELATED [ChEBI:] synonym: "C9H13N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:964-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00365 "KEGG COMPOUND" is_a: CHEBI:36995 is_a: CHEBI:23641 [Term] id: CHEBI:15918 name: dCMP alt_id: CHEBI:19242 alt_id: CHEBI:10493 alt_id: CHEBI:14115 alt_id: CHEBI:41875 alt_id: CHEBI:14071 alt_id: CHEBI:14070 alt_id: CHEBI:41838 synonym: "2'-deoxy-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxycytosine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-Deoxycytidine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidylate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidylic acid" RELATED [KEGG COMPOUND:] synonym: "dCMP" EXACT [KEGG COMPOUND:] synonym: "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "C9H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16H,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1032-65-1 "CAS Registry Number" xref: KEGG COMPOUND:1032-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00239 "KEGG COMPOUND" xref: MSDchem:DCM "MSDchem" is_a: CHEBI:37092 is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:41929 [Term] id: CHEBI:50321 name: dCMP residue synonym: "-dC-" RELATED [CBN:] synonym: "2'-deoxy-5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "C9H12N3O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:15918 [Term] id: CHEBI:16764 name: 2'-deoxy-5-methyl-5'-cytidylic acid alt_id: CHEBI:12145 alt_id: CHEBI:40181 alt_id: CHEBI:20610 alt_id: CHEBI:14110 alt_id: CHEBI:4403 synonym: "2'-Deoxy-5-methylcytidine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5-methyl-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxy-5-methylcytidylic acid" RELATED [ChemIDplus:] synonym: "5-methyldeoxycytidine 5'-phosphate" RELATED [IntEnz:] synonym: "5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "5-Methyldeoxycytidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxy-5-methylcytidylate" RELATED [KEGG COMPOUND:] synonym: "C10H16N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2498-41-1 "CAS Registry Number" xref: MSDchem:5CM "MSDchem" xref: KEGG COMPOUND:C03495 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:36995 [Term] id: CHEBI:16952 name: 5-hydroxymethyldeoxycytidylic acid alt_id: CHEBI:2078 alt_id: CHEBI:20590 alt_id: CHEBI:12138 is_a: CHEBI:37092 is_a: CHEBI:36995 [Term] id: CHEBI:2129 name: 5-fluorodeoxyuridine monophosphate is_a: CHEBI:36995 [Term] id: CHEBI:3747 name: clitidine 5'-phosphate is_a: CHEBI:36995 [Term] id: CHEBI:8676 name: pyrimidine 2'-deoxyriboside 5'-phosphate is_a: CHEBI:36995 [Term] id: CHEBI:46563 name: 2'-deoxyzebularine 5'-phosphate synonym: "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one" RELATED [IUPAC:] synonym: "ZEBULARINE" RELATED [MSDchem:] synonym: "C9H13N2O7P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N2C=CC=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1/f/h14-15H" RELATED InChI [ChEBI:] xref: MSDchem:Z "MSDchem" relationship: has_functional_parent CHEBI:46938 is_a: CHEBI:36995 [Term] id: CHEBI:46023 name: 1-[(3xi,5S)-5-C-amino-2-deoxy-5-O-phosphono-D-glycero-pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione is_a: CHEBI:36995 [Term] id: CHEBI:42176 name: 2',3'-dideoxycytidine 5'-monophosphate is_a: CHEBI:23621 is_a: CHEBI:36995 [Term] id: CHEBI:49932 name: 2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate) alt_id: CHEBI:39778 alt_id: CHEBI:49931 is_a: CHEBI:23641 is_a: CHEBI:36995 [Term] id: CHEBI:41929 name: 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:15918 [Term] id: CHEBI:42112 name: 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine synonym: "1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "L-5'-thymidylic acid" RELATED [ChEBI:] synonym: "C10H15N2O8P" RELATED FORMULA [MSDchem:] synonym: "CC1=CN([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1/f/h11,16-17H" RELATED InChI [ChEBI:] xref: Beilstein:764603 "Beilstein Registry Number" xref: MSDchem:DRT "MSDchem" is_a: CHEBI:36995 relationship: is_enantiomer_of CHEBI:17013 [Term] id: CHEBI:42308 name: 2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine is_a: CHEBI:36995 is_a: CHEBI:27577 is_a: CHEBI:23641 [Term] id: CHEBI:43353 name: 2'-deoxy-5-methylisocytidylic acid relationship: has_functional_parent CHEBI:48118 is_a: CHEBI:36995 [Term] id: CHEBI:46089 name: 5'-O-[(S)-\{[6-(\{[6-(\{6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl\}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl\}amino)hexyl]oxy\}(hydroxy)phosphoryl]thymidine is_a: CHEBI:48133 is_a: CHEBI:36995 is_a: CHEBI:29347 [Term] id: CHEBI:46503 name: N(4)-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate) is_a: CHEBI:36995 is_a: CHEBI:37092 [Term] id: CHEBI:36993 name: purine 2'-deoxyribonucleoside 5'-monophosphates is_a: CHEBI:26388 is_a: CHEBI:18241 is_a: CHEBI:26390 [Term] id: CHEBI:17713 name: dAMP alt_id: CHEBI:10490 alt_id: CHEBI:19236 alt_id: CHEBI:41815 alt_id: CHEBI:41864 alt_id: CHEBI:14068 synonym: "2'-dAMP" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-AMP" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2'-deoxyadenosine monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxyadenylic acid" RELATED [ChemIDplus:] synonym: "deoxy-5'-adenylic acid" RELATED [ChemIDplus:] synonym: "deoxy-AMP" RELATED [ChemIDplus:] synonym: "deoxyadenosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "deoxyadenosine 5'-phosphate" RELATED [ChemIDplus:] synonym: "2'-Deoxyadenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyadenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenylic acid" RELATED [KEGG COMPOUND:] synonym: "dAMP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyadenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "C10H14N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:653-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C00360 "KEGG COMPOUND" xref: ChemIDplus:653-63-4 "CAS Registry Number" xref: MSDchem:D5M "MSDchem" is_a: CHEBI:36993 is_a: CHEBI:19237 [Term] id: CHEBI:50323 name: dAMP residue synonym: "-dA-" RELATED [CBN:] synonym: "2'-deoxy-5'-adenylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:17713 [Term] id: CHEBI:16192 name: dGMP alt_id: CHEBI:41902 alt_id: CHEBI:14074 alt_id: CHEBI:10496 alt_id: CHEBI:41939 alt_id: CHEBI:47449 alt_id: CHEBI:19246 synonym: "2'-deoxy-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyguanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxyguanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanylic acid" RELATED [KEGG COMPOUND:] synonym: "dGMP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyguanosine 5'-monophosphate" RELATED [ChEBI:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h14,18-19H,11H2" RELATED InChI [ChEBI:] xref: MSDchem:DGPdF10 "MSDchem" xref: KEGG COMPOUND:902-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C00362 "KEGG COMPOUND" xref: MSDchem:GdF10 "MSDchem" xref: ChemIDplus:902-04-5 "CAS Registry Number" is_a: CHEBI:36993 relationship: is_tautomer_of CHEBI:45049 relationship: is_enantiomer_of CHEBI:41945 is_a: CHEBI:23625 [Term] id: CHEBI:50322 name: dGMP residue synonym: "-dG-" RELATED [CBN:] synonym: "2'-deoxy-5'-guanylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50298 relationship: is_substituent_group_from CHEBI:16192 [Term] id: CHEBI:28806 name: 2'-deoxy-5'-inosinic acid alt_id: CHEBI:837 alt_id: CHEBI:19250 alt_id: CHEBI:44500 alt_id: CHEBI:41998 synonym: "2'-Deoxyinosine 5'-monophosphate" RELATED [ChemIDplus:] synonym: "2'-deoxy-5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC:] synonym: "Deoxyinosine monophosphate" RELATED [ChemIDplus:] synonym: "Hypoxanthine deoxyriboside" RELATED [ChemIDplus:] synonym: "[(2R,3S,4R,5R)-3-hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyinosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "dIMP" RELATED [KEGG COMPOUND:] synonym: "C10H15N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n2cnc3C(=O)NC=Nc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h12,17-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:3393-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C06196 "KEGG COMPOUND" is_a: CHEBI:36993 relationship: has_functional_parent CHEBI:17202 is_a: CHEBI:23630 [Term] id: CHEBI:45049 name: 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol is_a: CHEBI:36993 relationship: is_tautomer_of CHEBI:16192 [Term] id: CHEBI:41304 name: 6-O-benzyldeoxyguanylic acid relationship: has_functional_parent CHEBI:45049 [Term] id: CHEBI:41935 name: 2',3'-dideoxyguanylic acid is_a: CHEBI:23625 is_a: CHEBI:36993 [Term] id: CHEBI:39730 name: 2',3'-dideoxyadenosine 5'-monophosphate is_a: CHEBI:36993 is_a: CHEBI:23612 [Term] id: CHEBI:41945 name: 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine synonym: "2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2'-deoxy-5'-guanylic acid" RELATED [ChEBI:] synonym: "C10H14N5O7P" RELATED FORMULA [MSDchem:] synonym: "NC1=Nc2c(ncn2[C@@H]3C[C@@H](O)[C@H](COP(O)(O)=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1/f/h14,18-19H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:1231121 "Beilstein Registry Number" xref: MSDchem:DFG "MSDchem" is_a: CHEBI:36993 relationship: is_enantiomer_of CHEBI:16192 [Term] id: CHEBI:41982 name: 9-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-6-(phosphonooxy)-9H-purine is_a: CHEBI:36993 [Term] id: CHEBI:42284 name: 2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate) is_a: CHEBI:36993 is_a: CHEBI:48136 [Term] id: CHEBI:23447 name: cyclic nucleotides is_a: CHEBI:25607 is_a: CHEBI:29075 [Term] id: CHEBI:18271 name: 2',3'-cyclic nucleotides alt_id: CHEBI:19216 alt_id: CHEBI:14670 alt_id: CHEBI:827 synonym: "a nucleoside 2',3'-cyclic phosphate" RELATED [IntEnz:] synonym: "2',3'-Cyclic nucleotide" RELATED [KEGG COMPOUND:] synonym: "Nucleoside 2',3'-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H8O6PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01240 "KEGG COMPOUND" is_a: CHEBI:23447 [Term] id: CHEBI:19217 name: 2',3'-cyclic purine nucleotides is_a: CHEBI:36982 is_a: CHEBI:18271 [Term] id: CHEBI:27844 name: 2',3'-cyclic AMP alt_id: CHEBI:19212 alt_id: CHEBI:823 is_a: CHEBI:19217 [Term] id: CHEBI:28181 name: 2',3'-cyclic GMP alt_id: CHEBI:825 alt_id: CHEBI:19214 is_a: CHEBI:19217 [Term] id: CHEBI:19218 name: 2',3'-cyclic pyrimidine nucleotides is_a: CHEBI:36983 is_a: CHEBI:18271 [Term] id: CHEBI:27652 name: 2',3'-cyclic CMP alt_id: CHEBI:824 alt_id: CHEBI:19213 is_a: CHEBI:19218 [Term] id: CHEBI:28637 name: 2',3'-cyclic UMP alt_id: CHEBI:19215 alt_id: CHEBI:826 is_a: CHEBI:19218 [Term] id: CHEBI:41473 name: cytidine 5'-phosphate 2',3'-cyclic phosphate is_a: CHEBI:23521 is_a: CHEBI:19218 [Term] id: CHEBI:36982 name: cyclic purine nucleotides is_a: CHEBI:26395 is_a: CHEBI:23447 [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotides is_a: CHEBI:18375 is_a: CHEBI:36982 [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP alt_id: CHEBI:41588 alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST Chemistry WebBook:] synonym: "(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" RELATED [MSDchem:] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "3',5'-cyclic AMP" EXACT [IntEnz:] synonym: "3',5'-Cyclic AMP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Cyclic AMP" RELATED [KEGG COMPOUND:] synonym: "Cyclic adenylic acid" RELATED [KEGG COMPOUND:] synonym: "cAMP" RELATED [KEGG COMPOUND:] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:52645 "Beilstein Registry Number" xref: ChemIDplus:60-92-4 "CAS Registry Number" xref: DrugBank:DB02527 "DrugBank" xref: MSDchem:CMP "MSDchem" xref: KEGG COMPOUND:60-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C00575 "KEGG COMPOUND" xref: NIST Chemistry WebBook:60-92-4 "CAS Registry Number" is_a: CHEBI:19834 [Term] id: CHEBI:50095 name: bucladesine synonym: "3',5'-cyclic AMP dibutyrate" RELATED [ChemIDplus:] synonym: "6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6),2'-O-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "N(6),2'-O-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cyclic 3',5'-AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryl-3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "N(6),O(2')-dibutyryladenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "bucladesina" RELATED INN [ChemIDplus:] synonym: "bucladesine" RELATED INN [ChemIDplus:] synonym: "bucladesinum" RELATED INN [ChemIDplus:] synonym: "dibutyryl 3',5'-cyclic AMP" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-cyclic phosphate" RELATED [ChemIDplus:] synonym: "dibutyryl adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl cAMP" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic 3',5'-adenylic acid" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic AMP" RELATED [ChemIDplus:] synonym: "dibutyryl cyclic adenosine 3',5'-monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryl-3',5'-AMP" RELATED [ChemIDplus:] synonym: "dibutyryladenosine 3',5'-cyclic monophosphate" RELATED [ChemIDplus:] synonym: "dibutyryladenosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "C18H24N5O8P" RELATED FORMULA [ChEBI:] synonym: "CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3OC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1/f/h22,26H" RELATED InChI [ChEBI:] xref: ChemIDplus:362-74-3 "CAS Registry Number" xref: Beilstein:871714 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17489 [Term] id: CHEBI:28074 name: 3',5'-cyclic dAMP alt_id: CHEBI:1329 alt_id: CHEBI:19831 is_a: CHEBI:19834 [Term] id: CHEBI:27682 name: 3',5'-cyclic dGMP alt_id: CHEBI:19832 alt_id: CHEBI:1330 is_a: CHEBI:19834 [Term] id: CHEBI:16356 name: 3',5'-cyclic GMP alt_id: CHEBI:19829 alt_id: CHEBI:11675 alt_id: CHEBI:1327 alt_id: CHEBI:14377 synonym: "Guanosine cyclic monophosphate" RELATED [ChemIDplus:] synonym: "guanosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5'-cyclic GMP" EXACT [IntEnz:] synonym: "3',5'-Cyclic GMP" EXACT [KEGG COMPOUND:] synonym: "Cyclic GMP" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 3',5'-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "cGMP" RELATED [KEGG COMPOUND:] synonym: "C10H12N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7665-99-8 "CAS Registry Number" xref: KEGG COMPOUND:7665-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C00942 "KEGG COMPOUND" is_a: CHEBI:19834 [Term] id: CHEBI:27541 name: 3',5'-cyclic IMP alt_id: CHEBI:1328 alt_id: CHEBI:19830 is_a: CHEBI:19834 [Term] id: CHEBI:47037 name: cyclic purine dinucleotides synonym: "cyclic purine dinucleotide" RELATED [ChEBI:] is_a: CHEBI:36982 [Term] id: CHEBI:49537 name: c-di-GMP alt_id: CHEBI:47036 alt_id: CHEBI:49535 synonym: "3',5'-cyclic di-GMP" RELATED [ChEBI:] synonym: "9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [ChEBI:] synonym: "bis(3',5')-cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "bis-(3'-5')-cyclic dimeric guanosine monophosphate" RELATED [ChEBI:] synonym: "c-(GpGp)" RELATED [ChemIDplus:] synonym: "cGpGp" RELATED [ChemIDplus:] synonym: "cyclic di-3',5'-guanylic acid" RELATED [IntEnz:] synonym: "cyclic di-GMP" RELATED [ChEBI:] synonym: "cyclic diguanylic acid" RELATED [ChemIDplus:] synonym: "cyclic dinucleotide di-GMP" RELATED [ChEBI:] synonym: "cyclic-bis(3',5')diguanylic acid" RELATED [ChemIDplus:] synonym: "cyclic-bis(3'->5') dimeric GMP" RELATED [IUBMB:] synonym: "guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide" RELATED [ChemIDplus:] synonym: "C20H24N10O14P2" RELATED FORMULA [ChemIDplus:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@@H]4COP(O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5COP(O)(=O)O[C@H]4[C@H]3O)n6cnc7C(=O)NC(N)=Nc67)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,35,37H,21-22H2" RELATED InChI [ChEBI:] xref: ChemIDplus:61093-23-0 "CAS Registry Number" xref: Beilstein:9696190 "Beilstein Registry Number" is_a: CHEBI:47037 [Term] id: CHEBI:36983 name: cyclic pyrimidine nucleotides is_a: CHEBI:23447 is_a: CHEBI:26441 [Term] id: CHEBI:19835 name: 3',5'-cyclic pyrimidine nucleotides is_a: CHEBI:18375 is_a: CHEBI:36983 [Term] id: CHEBI:17065 name: 3',5'-cyclic CMP alt_id: CHEBI:11674 alt_id: CHEBI:1326 alt_id: CHEBI:19828 synonym: "Cyclic cmp" RELATED [ChemIDplus:] synonym: "Cytidine, cyclic 3',5'-(hydrogen phosphate)" RELATED [ChemIDplus:] synonym: "cytidine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5'-cyclic CMP" EXACT [IntEnz:] synonym: "3',5'-Cyclic CMP" EXACT [KEGG COMPOUND:] synonym: "Cytidine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:] synonym: "cCMP" RELATED [ChEBI:] synonym: "C9H12N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3616-08-8 "CAS Registry Number" xref: KEGG COMPOUND:3616-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C00941 "KEGG COMPOUND" is_a: CHEBI:19835 [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphates alt_id: CHEBI:14672 alt_id: CHEBI:1331 alt_id: CHEBI:19833 synonym: "nucleoside 3',5'-cyclic phosphate" RELATED [IntEnz:] is_a: CHEBI:23447 [Term] id: CHEBI:26392 name: purine nucleoside monophosphates is_a: CHEBI:25607 [Term] id: CHEBI:26388 name: purine 2'-deoxyribonucleoside monophosphates is_a: CHEBI:26392 [Term] id: CHEBI:26397 name: purine ribonucleoside monophosphates is_a: CHEBI:26392 is_a: CHEBI:26558 [Term] id: CHEBI:37020 name: purine ribonucleoside 3'-monophosphates is_a: CHEBI:26397 is_a: CHEBI:26400 is_a: CHEBI:37009 [Term] id: CHEBI:28931 name: adenosine 3'-monophosphate alt_id: CHEBI:1333 alt_id: CHEBI:22241 synonym: "3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "synadenylic acid" RELATED [ChemIDplus:] synonym: "3'-AMP" RELATED [KEGG COMPOUND:] synonym: "3'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "3'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "AMP 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine-3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:54478 "Beilstein Registry Number" xref: Gmelin:905125 "Gmelin Registry Number" xref: KEGG COMPOUND:84-21-9 "CAS Registry Number" xref: KEGG COMPOUND:C01367 "KEGG COMPOUND" xref: ChemIDplus:84-21-9 "CAS Registry Number" is_a: CHEBI:37097 is_a: CHEBI:37020 [Term] id: CHEBI:28072 name: guanosine 3'-monophosphate alt_id: CHEBI:24447 alt_id: CHEBI:5567 is_a: CHEBI:37120 is_a: CHEBI:37020 [Term] id: CHEBI:37021 name: purine ribonucleoside 5'-monophosphates is_a: CHEBI:26397 is_a: CHEBI:26400 is_a: CHEBI:37010 [Term] id: CHEBI:21865 name: N(6)-dimethylallyladenosine 5'-monophosphates is_a: CHEBI:37021 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:20837 name: 9-ribosyldihydrozeatin 5'-monophosphate is_a: CHEBI:21865 [Term] id: CHEBI:20839 name: 9-ribosylzeatin 5'-monophosphate is_a: CHEBI:21865 [Term] id: CHEBI:20834 name: 9-ribosyl-cis-zeatin 5'-monophosphate is_a: CHEBI:20839 [Term] id: CHEBI:15819 name: N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate) alt_id: CHEBI:12659 alt_id: CHEBI:7408 alt_id: CHEBI:21864 alt_id: CHEBI:12661 synonym: "N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate" RELATED [ChEBI:] synonym: "N(6)-(dimethylallyl)adenosine 5'-phosphate" RELATED [IntEnz:] synonym: "C15H22N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CNC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04713 "KEGG COMPOUND" is_a: CHEBI:21865 [Term] id: CHEBI:17345 name: GMP alt_id: CHEBI:47450 alt_id: CHEBI:13341 alt_id: CHEBI:24450 alt_id: CHEBI:14381 alt_id: CHEBI:5228 alt_id: CHEBI:42647 alt_id: CHEBI:24449 alt_id: CHEBI:40119 synonym: "5'-GMP" RELATED [ChemIDplus:] synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-guanylic acid" RELATED [MSDchem:] synonym: "GMP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Guanylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20H,11H2" RELATED InChI [ChEBI:] xref: MSDchem:GrF10 "MSDchem" xref: KEGG COMPOUND:85-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00144 "KEGG COMPOUND" xref: ChemIDplus:85-32-5 "CAS Registry Number" xref: MSDchem:5GPrF10 "MSDchem" is_a: CHEBI:37121 is_a: CHEBI:37021 [Term] id: CHEBI:17825 name: 7-methylguanosine 5'-phosphate alt_id: CHEBI:2275 alt_id: CHEBI:20795 alt_id: CHEBI:12259 synonym: "7-methyl-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methylguanosine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "7-Methylguanosine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "7-methylguanosine 5'-phosphate" EXACT [IntEnz:] synonym: "C11H17N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=[N+](C)C3=C2N=C(N)NC3=O)[C@]([H])(O)C1([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6?,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17345 [Term] id: CHEBI:21869 name: N(6)-(5'-guanylyl)-L-lysine is_a: CHEBI:25095 is_a: CHEBI:37745 relationship: has_functional_parent CHEBI:17345 [Term] id: CHEBI:50324 name: GMP residue alt_id: CHEBI:42613 alt_id: CHEBI:50304 synonym: "GUANOSINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "-G-" RELATED [CBN:] synonym: "5'-guanylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:] xref: MSDchem:G25 "MSDchem" is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:17345 [Term] id: CHEBI:17202 name: IMP alt_id: CHEBI:14457 alt_id: CHEBI:47501 alt_id: CHEBI:12057 alt_id: CHEBI:13373 alt_id: CHEBI:12063 alt_id: CHEBI:5849 alt_id: CHEBI:19271 alt_id: CHEBI:43524 alt_id: CHEBI:43418 alt_id: CHEBI:13372 synonym: "5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-IMP" RELATED [KEGG COMPOUND:] synonym: "5'-Inosinate" RELATED [KEGG COMPOUND:] synonym: "5'-Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "IMP" EXACT [KEGG COMPOUND:] synonym: "Inosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Inosinic acid" RELATED [KEGG COMPOUND:] synonym: "2'-inosine-5'-monophosphate" RELATED [ChEBI:] synonym: "inosinic acid" RELATED [MSDchem:] synonym: "C10H13N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n2cnc3C(=O)NC=Nc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h12,18-19H" RELATED InChI [ChEBI:] xref: Gmelin:528845 "Gmelin Registry Number" xref: Beilstein:630517 "Beilstein Registry Number" xref: MSDchem:IrF10 "MSDchem" xref: KEGG COMPOUND:131-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C00130 "KEGG COMPOUND" xref: ChemIDplus:131-99-7 "CAS Registry Number" xref: MSDchem:IMPrF10 "MSDchem" is_a: CHEBI:37021 is_a: CHEBI:24843 [Term] id: CHEBI:15652 name: 5'-xanthylic acid alt_id: CHEBI:10938 alt_id: CHEBI:27328 alt_id: CHEBI:15324 alt_id: CHEBI:10067 synonym: "5'-xanthylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9-D-ribosylxanthine)-5'-phosphate" RELATED [ChEBI:] synonym: "XMP" RELATED [IntEnz:] synonym: "(9-D-Ribosylxanthine)-5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "XMP" RELATED [KEGG COMPOUND:] synonym: "Xanthosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Xanthylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H13N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C=NC3=C2NC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:523-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00655 "KEGG COMPOUND" is_a: CHEBI:37021 is_a: CHEBI:27329 [Term] id: CHEBI:17145 name: urate D-ribonucleotide alt_id: CHEBI:9886 alt_id: CHEBI:15291 alt_id: CHEBI:27217 synonym: "8-oxoxanthosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Urate D-ribonucleotide" EXACT [KEGG COMPOUND:] synonym: "C10H13N4O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C(=O)NC3=C2NC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03312 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15652 [Term] id: CHEBI:16027 name: AMP alt_id: CHEBI:13235 alt_id: CHEBI:13234 alt_id: CHEBI:22245 alt_id: CHEBI:2356 alt_id: CHEBI:12056 alt_id: CHEBI:40726 alt_id: CHEBI:22242 alt_id: CHEBI:47222 alt_id: CHEBI:40510 alt_id: CHEBI:13736 alt_id: CHEBI:13740 synonym: "5'-O-phosphonoadenosine" RELATED [CBN:] synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PAdo" RELATED [CBN:] synonym: "ADENOSINE MONOPHOSPHATE" RELATED [MSDchem:] synonym: "Ado5'P" RELATED [CBN:] synonym: "adenosine 5'-(dihydrogen phosphate)" RELATED [CBN:] synonym: "adenosine phosphate" RELATED [ChemIDplus:] synonym: "adenosine-5'P" RELATED [CBN:] synonym: "AMP" EXACT [IntEnz:] synonym: "5'-AMP" RELATED [KEGG COMPOUND:] synonym: "5'-Adenosine monophosphate" RELATED [KEGG COMPOUND:] synonym: "5'-Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "AMP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Adenylate" RELATED [KEGG COMPOUND:] synonym: "Adenylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:54612 "Beilstein Registry Number" xref: ChemIDplus:61-19-8 "CAS Registry Number" xref: COMe:MOL000174 "COMe" xref: Gmelin:38561 "Gmelin Registry Number" xref: KEGG COMPOUND:61-19-8 "CAS Registry Number" xref: KEGG COMPOUND:C00020 "KEGG COMPOUND" xref: MSDchem:AMPrF10 "MSDchem" xref: MSDchem:ArF10 "MSDchem" is_a: CHEBI:37096 is_a: CHEBI:37021 [Term] id: CHEBI:35483 name: adenosine 5'-monophosphate 1-oxide synonym: "AMP N1-oxide" RELATED [ChEBI:] synonym: "adenosine 5'-(dihydrogen phosphate) 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:] synonym: "Nc1c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h19-20H" RELATED InChI [ChEBI:] xref: Beilstein:59433 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:16771 name: adenosine 5'-phosphoramidate alt_id: CHEBI:13737 alt_id: CHEBI:2477 alt_id: CHEBI:22246 synonym: "adenosine 5'-(hydrogen phosphoramidate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-phosphoramidate" EXACT [IntEnz:] synonym: "Adenosine 5'-phosphoramidate" EXACT [KEGG COMPOUND:] synonym: "C10H15N6O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(N)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6154-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C03851 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:28722 name: 3'-dehydro-AMP alt_id: CHEBI:1349 alt_id: CHEBI:19852 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:15919 name: N(6)-(1,2-dicarboxyethyl)-AMP alt_id: CHEBI:12656 alt_id: CHEBI:21857 alt_id: CHEBI:7405 alt_id: CHEBI:12657 synonym: "N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(1,2-dicarboxyethyl)-AMP" EXACT [IntEnz:] synonym: "N6-(1,2-dicarboxyethyl)-AMP" RELATED [ChEBI:] synonym: "Adenylosuccinate" RELATED [KEGG COMPOUND:] synonym: "Adenylosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "N6-(1,2-Dicarboxyethyl)-AMP" RELATED [KEGG COMPOUND:] synonym: "C14H18N5O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C=NC3=C2N=CN=C3NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19046-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C03794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: has_functional_parent CHEBI:16027 relationship: is_conjugate_acid_of CHEBI:22262 [Term] id: CHEBI:21868 name: N(6)-(5'-adenylyl)-L-lysine is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:37745 [Term] id: CHEBI:21928 name: O-(5'-adenylyl)-L-threonine is_a: CHEBI:26987 is_a: CHEBI:37745 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:21988 name: O(4')-(5'-adenylyl)-L-tyrosine is_a: CHEBI:37745 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:45796 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]carbamoyl\}threonine is_a: CHEBI:48116 is_a: CHEBI:26987 relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:40643 name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl\}threonine relationship: has_functional_parent CHEBI:16027 is_a: CHEBI:26987 is_a: CHEBI:48116 [Term] id: CHEBI:50306 name: AMP residue synonym: "-A-" RELATED [CBN:] synonym: "5'-adenylic acid residue" RELATED [ChEBI:] synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:50299 relationship: is_substituent_group_from CHEBI:16027 [Term] id: CHEBI:15572 name: 2,3-dihydroxybenzoyl 5'-adenylate alt_id: CHEBI:10846 alt_id: CHEBI:170 alt_id: CHEBI:18521 synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OC(=O)C4=CC=CC(O)=C4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16027 [Term] id: CHEBI:2285 name: 7-(5-phospho-alpha-D-ribosyl)adenine is_a: CHEBI:37021 [Term] id: CHEBI:2332 name: 9-(5-phosphoribofuranosyl)-6-mercaptopurine is_a: CHEBI:37021 is_a: CHEBI:35666 [Term] id: CHEBI:41332 name: 5'-O-[(R)-hydroxy(\{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl\}oxy)phosphoryl]adenosine is_a: CHEBI:37021 is_a: CHEBI:47029 [Term] id: CHEBI:44379 name: 2-aminoadenosine 5'-(dihydrogen phosphate) is_a: CHEBI:37021 [Term] id: CHEBI:39869 name: N(6)-1,2-dicarboxyethyl-5'-adenylic acid is_a: CHEBI:37096 relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:37021 [Term] id: CHEBI:47346 name: 6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium is_a: CHEBI:37021 is_a: CHEBI:36683 [Term] id: CHEBI:40291 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:21731 is_a: CHEBI:37021 [Term] id: CHEBI:40349 name: 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine is_a: CHEBI:37021 [Term] id: CHEBI:44086 name: 9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:37021 [Term] id: CHEBI:37649 name: purine ribonucleoside 2'-monophosphates is_a: CHEBI:26397 is_a: CHEBI:26558 [Term] id: CHEBI:28223 name: adenosine 2'-phosphate alt_id: CHEBI:2474 alt_id: CHEBI:22239 is_a: CHEBI:37649 [Term] id: CHEBI:37514 name: purine arabinonucleoside monophosphates is_a: CHEBI:26392 [Term] id: CHEBI:31616 name: fludarabine phosphate is_a: CHEBI:37514 [Term] id: CHEBI:47974 name: purine 3'-deoxyribonucleoside monophosphates is_a: CHEBI:26392 [Term] id: CHEBI:26438 name: pyrimidine nucleoside monophosphates is_a: CHEBI:25607 [Term] id: CHEBI:26434 name: pyrimidine 2'-deoxyribonucleoside monophosphates is_a: CHEBI:26438 [Term] id: CHEBI:26443 name: pyrimidine ribonucleoside monophosphates is_a: CHEBI:26438 is_a: CHEBI:26558 [Term] id: CHEBI:37018 name: pyrimidine ribonucleoside 3'-monophosphates is_a: CHEBI:26443 is_a: CHEBI:26446 is_a: CHEBI:37009 [Term] id: CHEBI:28929 name: 3'-CMP alt_id: CHEBI:23517 alt_id: CHEBI:1335 is_a: CHEBI:37018 is_a: CHEBI:23518 [Term] id: CHEBI:28895 name: 3'-UMP alt_id: CHEBI:27229 alt_id: CHEBI:46259 alt_id: CHEBI:1361 synonym: "3'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-UMP" EXACT [KEGG COMPOUND:] synonym: "Uridine 3'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine 3'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:84-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C01368 "KEGG COMPOUND" is_a: CHEBI:37018 is_a: CHEBI:27237 [Term] id: CHEBI:46322 name: 2'-deoxyuridine 3'-monophosphate alt_id: CHEBI:29135 alt_id: CHEBI:46318 synonym: "2'-deoxyuridine 3'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-DEOXYURIDINE 3'-MONOPHOSPHATE" EXACT [MSDchem:] synonym: "C9H13N2O8P1" RELATED FORMULA [MSDchem:] synonym: "OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16H" RELATED InChI [ChEBI:] xref: MSDchem:UM3 "MSDchem" relationship: has_functional_parent CHEBI:28895 [Term] id: CHEBI:39457 name: pyrimidine ribonucleoside 5'-monophosphates alt_id: CHEBI:13682 alt_id: CHEBI:8677 alt_id: CHEBI:37019 synonym: "pyrimidine ribonucleoside 5'-phosphate" RELATED [ChEBI:] synonym: "pyrimidine 5'-nucleotide" RELATED [IntEnz:] synonym: "Pyrimidine 5'-nucleotide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03536 "KEGG COMPOUND" is_a: CHEBI:26443 is_a: CHEBI:26446 is_a: CHEBI:37010 [Term] id: CHEBI:42261 name: 2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 is_a: CHEBI:24780 is_a: CHEBI:27232 [Term] id: CHEBI:45271 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one is_a: CHEBI:39457 [Term] id: CHEBI:44352 name: 5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 [Term] id: CHEBI:44437 name: 2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:39457 [Term] id: CHEBI:45057 name: 5'-O-\{(S)-hydroxy[(3-\{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino\}propanoyl)oxy]phosphoryl\}cytidine is_a: CHEBI:23521 is_a: CHEBI:39457 is_a: CHEBI:29347 [Term] id: CHEBI:28687 name: 2,4-dioxotetrahydropyrimidine D-ribonucleotide alt_id: CHEBI:19361 alt_id: CHEBI:922 is_a: CHEBI:39457 [Term] id: CHEBI:15842 name: orotidine 5'-(dihydrogen phosphate) alt_id: CHEBI:14699 alt_id: CHEBI:7788 alt_id: CHEBI:25723 synonym: "2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxy-5'-uridylic acid" RELATED [ChEBI:] synonym: "orotidine 5'-phosphate" RELATED [IntEnz:] synonym: "Orotidine 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "Orotidylic acid" RELATED [KEGG COMPOUND:] synonym: "C10H13N2O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2149-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01103 "KEGG COMPOUND" is_a: CHEBI:39457 [Term] id: CHEBI:17361 name: CMP alt_id: CHEBI:23520 alt_id: CHEBI:3275 alt_id: CHEBI:48799 alt_id: CHEBI:13274 synonym: "5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-monophosphate" RELATED [ChEBI:] synonym: "cytidylate" RELATED [ChEBI:] synonym: "CMP" EXACT [KEGG COMPOUND:] synonym: "Cytidine-5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidylic acid" RELATED [KEGG COMPOUND:] synonym: "C9H14N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:84-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C00055 "KEGG COMPOUND" is_a: CHEBI:39457 is_a: CHEBI:23521 [Term] id: CHEBI:50308 name: CMP residue alt_id: CHEBI:41265 alt_id: CHEBI:41373 synonym: "-C-" RELATED [CBN:] synonym: "5'-cytidylic acid residue" RELATED [ChEBI:] synonym: "CYTIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] xref: MSDchem:C25 "MSDchem" relationship: is_substituent_group_from CHEBI:17361 is_a: CHEBI:50299 [Term] id: CHEBI:16695 name: UMP alt_id: CHEBI:9849 alt_id: CHEBI:47721 alt_id: CHEBI:27231 alt_id: CHEBI:13508 alt_id: CHEBI:46382 alt_id: CHEBI:46362 alt_id: CHEBI:13509 synonym: "5'-UMP" RELATED [ChemIDplus:] synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pU" RELATED [CBN:] synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "uridine 5'-phosphate" RELATED [ChemIDplus:] synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus:] synonym: "5'Uridylic acid" RELATED [KEGG COMPOUND:] synonym: "UMP" EXACT [KEGG COMPOUND:] synonym: "Uridine 5'-monophosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Uridylic acid" RELATED [KEGG COMPOUND:] synonym: "uridylate" RELATED [ChEBI:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H" RELATED InChI [ChEBI:] xref: Gmelin:310455 "Gmelin Registry Number" xref: Beilstein:47486 "Beilstein Registry Number" xref: KEGG COMPOUND:58-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C00105 "KEGG COMPOUND" xref: MSDchem:UrF10 "MSDchem" xref: ChemIDplus:58-97-9 "CAS Registry Number" xref: MSDchem:U5PrF10 "MSDchem" is_a: CHEBI:27232 is_a: CHEBI:39457 [Term] id: CHEBI:21989 name: O(4')-(5'-uridylyl)-L-tyrosine relationship: has_functional_parent CHEBI:16695 is_a: CHEBI:37745 [Term] id: CHEBI:41150 name: 5,6-dihydro-6-oxouridine 5'-(dihydrogen phosphate) relationship: has_functional_parent CHEBI:16695 relationship: has_functional_parent CHEBI:16294 [Term] id: CHEBI:46470 name: UMP residue alt_id: CHEBI:46347 synonym: "-U-" RELATED [CBN:] synonym: "5'-uridylic acid residue" RELATED [ChEBI:] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:] synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:] xref: MSDchem:U25 "MSDchem" relationship: is_substituent_group_from CHEBI:16695 is_a: CHEBI:50299 [Term] id: CHEBI:37651 name: pyrimidine ribonucleoside 2'-monophosphates is_a: CHEBI:37650 is_a: CHEBI:26443 [Term] id: CHEBI:28507 name: cytidine 2'-monophosphate alt_id: CHEBI:4054 alt_id: CHEBI:23516 is_a: CHEBI:37651 is_a: CHEBI:23523 [Term] id: CHEBI:28070 name: uridine 2'-phosphate alt_id: CHEBI:9894 alt_id: CHEBI:27228 alt_id: CHEBI:46247 synonym: "OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)C1O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6?,7-,8-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37651 [Term] id: CHEBI:47930 name: pyrimidine 3'-deoxyribonucleoside monophosphates is_a: CHEBI:26438 [Term] id: CHEBI:45829 name: 3'-deoxy-2'-O,3'-C,5-trimethyluridine 5'-(dihydrogen phosphate) is_a: CHEBI:47929 is_a: CHEBI:47930 [Term] id: CHEBI:47973 name: pyrimidine 2',3'-dideoxyribonucleoside monophosphates is_a: CHEBI:26438 [Term] id: CHEBI:26558 name: ribonucleoside monophosphates is_a: CHEBI:25607 [Term] id: CHEBI:37010 name: ribonucleoside 5'-monophosphates alt_id: CHEBI:1977 alt_id: CHEBI:1976 alt_id: CHEBI:20500 alt_id: CHEBI:36996 is_a: CHEBI:37015 is_a: CHEBI:26558 [Term] id: CHEBI:24041 name: flavin mononucleotides is_a: CHEBI:23357 is_a: CHEBI:30527 is_a: CHEBI:36981 is_a: CHEBI:37010 [Term] id: CHEBI:17621 name: FMN alt_id: CHEBI:4960 alt_id: CHEBI:21127 alt_id: CHEBI:13317 alt_id: CHEBI:42587 synonym: "riboflavin 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "FMN" EXACT [KEGG COMPOUND:] synonym: "Flavin mononucleotide" RELATED [KEGG COMPOUND:] synonym: "Riboflavin-5-phosphate" RELATED [KEGG COMPOUND:] synonym: "FLAVIN MONONUCLEOTIDE" RELATED [MSDchem:] synonym: "C17H21N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:146-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:146-17-8 "CAS Registry Number" xref: Gmelin:477717 "Gmelin Registry Number" xref: Beilstein:68086 "Beilstein Registry Number" xref: COMe:MOL000043 "COMe" xref: KEGG COMPOUND:146-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00061 "KEGG COMPOUND" xref: MSDchem:FMN "MSDchem" is_a: CHEBI:24041 [Term] id: CHEBI:16048 name: FMNH2 alt_id: CHEBI:15017 alt_id: CHEBI:8782 alt_id: CHEBI:21128 alt_id: CHEBI:13318 is_a: CHEBI:24041 [Term] id: CHEBI:22018 name: S-(6-FMN)-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:24041 [Term] id: CHEBI:37009 name: ribonucleoside 3'-monophosphates alt_id: CHEBI:19858 alt_id: CHEBI:1356 alt_id: CHEBI:36997 alt_id: CHEBI:1351 alt_id: CHEBI:1355 is_a: CHEBI:37013 is_a: CHEBI:26558 [Term] id: CHEBI:44310 name: 3'-O-phosphono-ADP-[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacosane] is_a: CHEBI:47784 is_a: CHEBI:37409 is_a: CHEBI:37038 is_a: CHEBI:37009 [Term] id: CHEBI:37650 name: ribonucleoside 2'-monophosphates is_a: CHEBI:26558 [Term] id: CHEBI:16862 name: nucleoside diphosphates alt_id: CHEBI:13662 alt_id: CHEBI:7652 alt_id: CHEBI:25606 alt_id: CHEBI:7428 alt_id: CHEBI:14675 alt_id: CHEBI:13401 synonym: "Nucleoside diphosphate" RELATED [KEGG COMPOUND:] synonym: "nucleoside diphosphates" EXACT [ChEBI:] synonym: "NDP" RELATED [KEGG COMPOUND:] synonym: "NDP" RELATED [IntEnz:] xref: KEGG COMPOUND:C00454 "KEGG COMPOUND" is_a: CHEBI:25608 [Term] id: CHEBI:17955 name: 2'-deoxyribonucleoside diphosphates alt_id: CHEBI:11396 alt_id: CHEBI:19256 alt_id: CHEBI:838 synonym: "2'-deoxyribonucleoside diphosphate" RELATED [IntEnz:] synonym: "2'-Deoxyribonucleoside diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O9P2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04232 "KEGG COMPOUND" is_a: CHEBI:16862 [Term] id: CHEBI:26387 name: purine 2'-deoxyribonucleoside diphosphates is_a: CHEBI:26391 is_a: CHEBI:17955 [Term] id: CHEBI:37036 name: purine 2'-deoxyribonucleoside 5'-diphosphates is_a: CHEBI:26387 is_a: CHEBI:26390 is_a: CHEBI:16350 [Term] id: CHEBI:16174 name: dADP alt_id: CHEBI:14067 alt_id: CHEBI:10489 alt_id: CHEBI:19235 alt_id: CHEBI:41890 synonym: "2'-deoxyadenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyadenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dADP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyadenosine 5'-diphosphate" RELATED [ChEBI:] synonym: "deoxyadenosine diphosphate" RELATED [ChEBI:] synonym: "2'-DEOXYADENOSINE-5'-DIPHOSPHATE" RELATED [MSDchem:] synonym: "C10H15N5O9P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00206 "KEGG COMPOUND" xref: MSDchem:DAT "MSDchem" is_a: CHEBI:37036 is_a: CHEBI:19237 [Term] id: CHEBI:28862 name: dGDP alt_id: CHEBI:19245 alt_id: CHEBI:10495 synonym: "2'-deoxyguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:] synonym: "deoxyguanosine diphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyguanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dGDP" EXACT [KEGG COMPOUND:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CN2[C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00361 "KEGG COMPOUND" is_a: CHEBI:37036 is_a: CHEBI:23625 [Term] id: CHEBI:28823 name: dIDP alt_id: CHEBI:19249 alt_id: CHEBI:10498 is_a: CHEBI:37036 is_a: CHEBI:23630 [Term] id: CHEBI:40508 name: 2',3'-dideoxyadenosine 5'-diphosphate is_a: CHEBI:23612 is_a: CHEBI:37036 [Term] id: CHEBI:26433 name: pyrimidine 2'-deoxyribonucleoside diphosphates is_a: CHEBI:26437 is_a: CHEBI:17955 [Term] id: CHEBI:37037 name: pyrimidine 2'-deoxyribonucleoside 5'-diphosphates is_a: CHEBI:26436 is_a: CHEBI:26433 is_a: CHEBI:16350 [Term] id: CHEBI:28850 name: dUDP alt_id: CHEBI:19262 alt_id: CHEBI:10531 synonym: "2'-deoxyuridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "dUDP" EXACT [KEGG COMPOUND:] synonym: "C9H14N2O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01346 "KEGG COMPOUND" is_a: CHEBI:37037 is_a: CHEBI:23641 [Term] id: CHEBI:28846 name: dCDP alt_id: CHEBI:49966 alt_id: CHEBI:10492 alt_id: CHEBI:19241 synonym: "2'-deoxycytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-1beta-Ribofuranosylcytosine diphosphate" RELATED [ChemIDplus:] synonym: "2'-Deoxycytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-Deoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "dCDP" EXACT [KEGG COMPOUND:] synonym: "deoxycytidine diphosphate" RELATED [ChEBI:] synonym: "C9H15N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16,18H,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:800-73-7 "CAS Registry Number" is_a: CHEBI:37092 is_a: CHEBI:37037 [Term] id: CHEBI:27964 name: 5-methyldeoxycytidine 5'-(trihydrogen diphosphate) alt_id: CHEBI:12144 alt_id: CHEBI:20611 alt_id: CHEBI:2096 synonym: "2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldeoxycytidine diphosphate" RELATED [IntEnz:] synonym: "5-methyldeoxycytidine diphosphate" RELATED [ChEBI:] synonym: "5-Methyldeoxycytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N=C1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04187 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:37037 [Term] id: CHEBI:835 name: 2'-deoxy-5-hydroxymethyl-CDP synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-diphosphate" RELATED [ChEBI:] synonym: "diphosphoric acid mono-(5-hydroxymethyl-2'-deoxy-cytidin-5'-yl ester)" RELATED [ChEBI:] synonym: "C10H17N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1/f/h17-18,20H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:64127 "Beilstein Registry Number" xref: KEGG COMPOUND:C11038 "KEGG COMPOUND" is_a: CHEBI:37037 relationship: has_functional_parent CHEBI:17239 [Term] id: CHEBI:47689 name: (2R,3R,4S,5R,6R)-3,4-dihydroxy-5-\{[(1E)-\{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl\}methylidene]amino\}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:25381 is_a: CHEBI:37037 relationship: has_functional_parent CHEBI:18405 [Term] id: CHEBI:26391 name: purine nucleoside diphosphates is_a: CHEBI:16862 [Term] id: CHEBI:26396 name: purine ribonucleoside diphosphates is_a: CHEBI:26391 is_a: CHEBI:17668 [Term] id: CHEBI:37038 name: purine ribonucleoside 5'-diphosphates is_a: CHEBI:26396 is_a: CHEBI:26400 is_a: CHEBI:37075 [Term] id: CHEBI:17552 name: GDP alt_id: CHEBI:13327 alt_id: CHEBI:14379 alt_id: CHEBI:42738 alt_id: CHEBI:24448 alt_id: CHEBI:5212 synonym: "guanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "GDP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20,22H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:146-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00035 "KEGG COMPOUND" is_a: CHEBI:37121 is_a: CHEBI:37038 [Term] id: CHEBI:38309 name: GDP-beta-S synonym: "Gdp(beta-S)" RELATED [ChemIDplus:] synonym: "Guanosine 5'-O-(2-thiodiphosphate)" RELATED [ChemIDplus:] synonym: "Guanyl-5'-yl thiophosphate" RELATED [ChemIDplus:] synonym: "guanosine 5'-(trihydrogen 3-thiodiphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N5O10P2S" RELATED FORMULA [ChemIDplus:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19,21-22H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:71376-97-1 "CAS Registry Number" is_a: CHEBI:38310 relationship: has_functional_parent CHEBI:17552 [Term] id: CHEBI:17808 name: IDP alt_id: CHEBI:13371 alt_id: CHEBI:19270 alt_id: CHEBI:5848 alt_id: CHEBI:43252 synonym: "Inosine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "inosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "IDP" EXACT [IntEnz:] synonym: "2'-inosine-5'-diphosphate" RELATED [ChEBI:] synonym: "IDP" EXACT [KEGG COMPOUND:] synonym: "Inosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine diphosphate" RELATED [KEGG COMPOUND:] synonym: "INOSINE-5'-DIPHOSPHATE" RELATED [MSDchem:] synonym: "C10H14N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N2C=NC3=C2N=CNC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:86-04-4 "CAS Registry Number" xref: KEGG COMPOUND:86-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C00104 "KEGG COMPOUND" xref: MSDchem:IDP "MSDchem" is_a: CHEBI:37038 is_a: CHEBI:24843 [Term] id: CHEBI:16761 name: ADP alt_id: CHEBI:40553 alt_id: CHEBI:13222 alt_id: CHEBI:22244 alt_id: CHEBI:2342 synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus:] synonym: "H3adp" RELATED [IUPAC:] synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [MSDchem:] synonym: "ADP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:67722 "Beilstein Registry Number" xref: Gmelin:88452 "Gmelin Registry Number" xref: COMe:MOL000173 "COMe" xref: MSDchem:ADP "MSDchem" xref: ChemIDplus:58-64-0 "CAS Registry Number" xref: KEGG COMPOUND:20398-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C00008 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37038 [Term] id: CHEBI:15346 name: coenzyme A alt_id: CHEBI:23355 alt_id: CHEBI:41597 alt_id: CHEBI:13294 alt_id: CHEBI:3771 alt_id: CHEBI:13295 alt_id: CHEBI:13298 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI:] synonym: "Coenzym A" RELATED [ChEBI:] synonym: "HSCoA" RELATED [ChEBI:] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI:] synonym: "COENZYME A" EXACT [MSDchem:] synonym: "CoA" RELATED [IntEnz:] synonym: "CoA" RELATED [KEGG COMPOUND:] synonym: "CoA-SH" RELATED [KEGG COMPOUND:] synonym: "Coenzyme A" EXACT [KEGG COMPOUND:] synonym: "Koenzym A" RELATED [ChEBI:] synonym: "CoASH" RELATED [ChEBI:] synonym: "C21H36N7O16P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2" RELATED InChI [ChEBI:] xref: Beilstein:77809 "Beilstein Registry Number" xref: ChemIDplus:85-61-0 "CAS Registry Number" xref: MSDchem:COA "MSDchem" xref: KEGG COMPOUND:85-61-0 "CAS Registry Number" xref: KEGG COMPOUND:C00010 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16761 is_a: CHEBI:37240 is_a: CHEBI:23354 [Term] id: CHEBI:15474 name: 2-furoyl-CoA alt_id: CHEBI:19584 alt_id: CHEBI:11578 alt_id: CHEBI:1102 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-furoyl-CoA" EXACT [IntEnz:] synonym: "2-Furoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccco4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00845 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30845 [Term] id: CHEBI:15510 name: 5-hydroxy-2-furoyl-CoA alt_id: CHEBI:22017 alt_id: CHEBI:8935 alt_id: CHEBI:12736 synonym: "3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(5-hydroxy-2-furoyl)-CoA" RELATED [ChEBI:] synonym: "S-(5-Hydroxy-2-furoyl)-CoA" RELATED [KEGG COMPOUND:] synonym: "S-(5-hydroxy-2-furoyl)-CoA" RELATED [IntEnz:] synonym: "C26H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)o4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03724 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15474 is_a: CHEBI:15346 [Term] id: CHEBI:15517 name: butyryl-CoA alt_id: CHEBI:13926 alt_id: CHEBI:22973 alt_id: CHEBI:22953 alt_id: CHEBI:3235 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Butyryl-CoA" EXACT [UM-BBD:] synonym: "Butyryl-coa" EXACT [ChemIDplus:] synonym: "Butyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-butanoate" RELATED [ChemIDplus:] synonym: "butanoyl-CoA" RELATED [IntEnz:] synonym: "Butanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-48-9 "CAS Registry Number" xref: ChEBI:c0023 "UM-BBD compID" xref: KEGG COMPOUND:C00136 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:37050 name: 3-hydroxybutanoyl-CoA alt_id: CHEBI:1541 alt_id: CHEBI:20068 synonym: "3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "3-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-hydroxybutanoate)" RELATED [ChEBI:] synonym: "beta-Hydroxybutyryl-coa" RELATED [ChemIDplus:] synonym: "beta-Hydroxybutyryl-coenzyme A" RELATED [ChemIDplus:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05116 "KEGG COMPOUND" xref: ChemIDplus:2871-66-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:20067 [Term] id: CHEBI:15452 name: (R)-3-hydroxybutanoyl-CoA alt_id: CHEBI:10879 alt_id: CHEBI:18667 alt_id: CHEBI:323 alt_id: CHEBI:10984 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Hydroxybutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03561 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17066 is_a: CHEBI:37050 [Term] id: CHEBI:15453 name: (S)-3-hydroxybutanoyl-CoA alt_id: CHEBI:18749 alt_id: CHEBI:39978 alt_id: CHEBI:394 alt_id: CHEBI:11048 synonym: "(3S)-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L(+)-3-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "L(+)-beta-hydroxybutyroyl-CoA" RELATED [UM-BBD:] synonym: "L-3-hydroxybutanoyl-CoA" RELATED [UM-BBD:] synonym: "(S)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-Hydroxybutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-hydroxybutanoyl-CoA" EXACT [IntEnz:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: ChEBI:c0030 "UM-BBD compID" xref: KEGG COMPOUND:C01144 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17290 is_a: CHEBI:37050 [Term] id: CHEBI:15487 name: 3-isovaleryl-CoA alt_id: CHEBI:14481 alt_id: CHEBI:20126 alt_id: CHEBI:1598 alt_id: CHEBI:11856 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "isovaleryl-CoA" RELATED [IntEnz:] synonym: "3-Methylbutanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Isovaleryl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-methylbutanoyl-CoA" RELATED [IntEnz:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02939 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28484 relationship: has_functional_parent CHEBI:15517 [Term] id: CHEBI:15449 name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA alt_id: CHEBI:18553 alt_id: CHEBI:191 alt_id: CHEBI:10871 alt_id: CHEBI:18552 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-3-Hydroxy-2-methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA" EXACT [IntEnz:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04405 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37052 relationship: has_functional_parent CHEBI:15517 [Term] id: CHEBI:15345 name: acetoacetyl-CoA alt_id: CHEBI:11756 alt_id: CHEBI:2392 alt_id: CHEBI:13706 alt_id: CHEBI:22173 alt_id: CHEBI:41333 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Acetoacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Acetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "acetoacetyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1420-36-6 "CAS Registry Number" xref: KEGG COMPOUND:1420-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C00332 "KEGG COMPOUND" xref: ChEBI:c0229 "UM-BBD compID" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:15344 [Term] id: CHEBI:15476 name: 2-methylacetoacetyl-CoA alt_id: CHEBI:1195 alt_id: CHEBI:19687 alt_id: CHEBI:11613 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-3-acetoacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylacetoacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-methyl-3-acetoacetyl-CoA" RELATED [ChEBI:] synonym: "2-methylacetoacetyl-CoA" EXACT [IntEnz:] synonym: "C26H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03344 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 [Term] id: CHEBI:28317 name: 3-aminobutanoyl-CoA alt_id: CHEBI:19964 alt_id: CHEBI:1453 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05117 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:37081 [Term] id: CHEBI:15512 name: L-3-aminobutanoyl-CoA alt_id: CHEBI:6168 alt_id: CHEBI:13060 alt_id: CHEBI:21209 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-Aminobutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "L-3-aminobutyryl-CoA" RELATED [IntEnz:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05231 "KEGG COMPOUND" is_a: CHEBI:28317 [Term] id: CHEBI:15496 name: 4-aminobutanoyl-CoA alt_id: CHEBI:20319 alt_id: CHEBI:11962 alt_id: CHEBI:1787 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminobutanoyl-CoA" EXACT [IntEnz:] synonym: "4-Aminobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02801 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:16865 [Term] id: CHEBI:28684 name: 4-acetamidobutanoyl-CoA alt_id: CHEBI:11952 alt_id: CHEBI:20304 alt_id: CHEBI:1778 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidobutanoyl-CoA" EXACT [ChEBI:] synonym: "4-Acetamidobutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H45N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1/f/h29-31,42-43,45,47H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 [Term] id: CHEBI:28291 name: 3-hydroxyisovaleryl-CoA alt_id: CHEBI:20073 alt_id: CHEBI:1545 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methylbutanoyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxy-3-methylbutyryl-CoA" RELATED [ChEBI:] synonym: "3-Hydroxyisovaleryl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisovaleryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05998 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15517 relationship: has_functional_parent CHEBI:37084 [Term] id: CHEBI:15454 name: (3S)-3-carboxy-3-hydroxypropanoyl-CoA alt_id: CHEBI:207 alt_id: CHEBI:18565 alt_id: CHEBI:14572 alt_id: CHEBI:10886 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-Carboxy-3-hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(3S)-3-Carboxy-3-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "L-Malyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Malyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1/f/h27-28,39,41-42,44,46H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04348 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30797 relationship: has_functional_parent CHEBI:15517 [Term] id: CHEBI:15477 name: 2-methylbutanoyl-CoA alt_id: CHEBI:19693 alt_id: CHEBI:1201 alt_id: CHEBI:11616 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylbutanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-Methylbutyryl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-methylbutanoyl-CoA" EXACT [IntEnz:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01033 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37070 [Term] id: CHEBI:36926 name: but-2-enoyl-CoA alt_id: CHEBI:11531 alt_id: CHEBI:13921 synonym: "S-But-2-enoylcoenzyme A" RELATED [ChemIDplus:] synonym: "2-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-butenoyl-CoA" RELATED [IntEnz:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "But-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "but-2-enoyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: ChemIDplus:992-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17217 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15486 name: 3-methylbut-2-enoyl-CoA alt_id: CHEBI:1599 alt_id: CHEBI:20128 alt_id: CHEBI:23802 alt_id: CHEBI:4615 alt_id: CHEBI:11853 alt_id: CHEBI:11858 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Dimethylacryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-methylbut-2-enoyl-CoA" EXACT [IntEnz:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03069 "KEGG COMPOUND" xref: KEGG COMPOUND:C02973 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36926 relationship: has_functional_parent CHEBI:37127 [Term] id: CHEBI:15478 name: 2-methylcrotonoyl-CoA alt_id: CHEBI:19691 alt_id: CHEBI:1199 alt_id: CHEBI:19697 alt_id: CHEBI:11619 alt_id: CHEBI:1204 alt_id: CHEBI:10949 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylcrotonoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylcrotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tigloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Tiglyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-Methylbut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-methylcrotanoyl-CoA" RELATED [IntEnz:] synonym: "2-Methylcrotanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E)-2-methylcrotonoyl-CoA" RELATED [IntEnz:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03345 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36926 relationship: has_functional_parent CHEBI:9592 [Term] id: CHEBI:15473 name: crotonoyl-CoA alt_id: CHEBI:14032 alt_id: CHEBI:3928 alt_id: CHEBI:14031 alt_id: CHEBI:23408 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-butyr-2-enoyl-CoA" RELATED [UM-BBD:] synonym: "crotonyl-CoA" RELATED [IntEnz:] synonym: "Crotonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Crotonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-But-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "crotonoyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00877 "KEGG COMPOUND" xref: ChEBI:c0032 "UM-BBD compID" is_a: CHEBI:36926 relationship: has_functional_parent CHEBI:41131 [Term] id: CHEBI:15493 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA alt_id: CHEBI:1699 alt_id: CHEBI:20222 alt_id: CHEBI:11899 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,12-Trihydroxy-5beta-cholestanoyl-CoA" RELATED [ChemIDplus:] synonym: "3,7,12-Trihydroxycholestan-26-oyl-coa" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-" RELATED [ChemIDplus:] synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A" RELATED [JCBN:] synonym: "S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate" RELATED [ChemIDplus:] synonym: "Thca-CoA" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" EXACT [IntEnz:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] xref: ChemIDplus:57458-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C04760 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:23197 [Term] id: CHEBI:37643 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] is_a: CHEBI:15493 [Term] id: CHEBI:37642 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,64-65,67,69H,49H2" RELATED InChI [ChEBI:] is_a: CHEBI:15493 [Term] id: CHEBI:15494 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:20234 alt_id: CHEBI:1709 alt_id: CHEBI:11903 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA" RELATED [IntEnz:] synonym: "C48H80N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5OP(O)(O)=O)n6cnc7c(N)ncnc67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,63-64,66,68H,49H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16577 is_a: CHEBI:48887 is_a: CHEBI:23197 [Term] id: CHEBI:48474 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H80N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5OP(O)(O)=O)n6cnc7c(N)ncnc67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,63-64,66,68H,49H2" RELATED InChI [ChEBI:] is_a: CHEBI:15494 relationship: has_functional_parent CHEBI:48467 [Term] id: CHEBI:27458 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA alt_id: CHEBI:1691 alt_id: CHEBI:20213 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H82N7O21P3S/c1-25(28-9-10-29-36-30(18-34(60)49(28,29)7)48(6)14-12-27(57)19-47(48,5)20-32(36)59)8-11-31(58)26(2)45(65)81-17-16-51-35(61)13-15-52-43(64)40(63)46(3,4)22-74-80(71,72)77-79(69,70)73-21-33-39(76-78(66,67)68)38(62)44(75-33)56-24-55-37-41(50)53-23-54-42(37)56/h23-34,36,38-40,44,57-60,62-63H,8-22H2,1-7H3,(H,51,61)(H,52,64)(H,69,70)(H,71,72)(H2,50,53,54)(H2,66,67,68)/t25-,26?,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,66-67,69,71H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05450 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:48887 is_a: CHEBI:23197 [Term] id: CHEBI:27379 name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA alt_id: CHEBI:20214 alt_id: CHEBI:1693 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O21P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H80N7O21P3S/c1-25(28-9-10-29-36-30(18-34(60)49(28,29)7)48(6)14-12-27(57)19-47(48,5)20-32(36)59)8-11-31(58)26(2)45(65)81-17-16-51-35(61)13-15-52-43(64)40(63)46(3,4)22-74-80(71,72)77-79(69,70)73-21-33-39(76-78(66,67)68)38(62)44(75-33)56-24-55-37-41(50)53-23-54-42(37)56/h23-30,32-34,36,38-40,44,57,59-60,62-63H,8-22H2,1-7H3,(H,51,61)(H,52,64)(H,69,70)(H,71,72)(H2,50,53,54)(H2,66,67,68)/t25-,26?,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,66-67,69,71H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05467 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:23197 [Term] id: CHEBI:27403 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl-CoA alt_id: CHEBI:1701 alt_id: CHEBI:20225 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C48H80N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H82N7O20P3S/c1-26(29-9-10-30-36-31(13-15-48(29,30)6)49(7)16-12-28(57)20-47(49,5)21-33(36)59)8-11-32(58)27(2)45(64)80-19-18-51-35(60)14-17-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-34-39(75-77(65,66)67)38(61)44(74-34)56-25-55-37-41(50)53-24-54-42(37)56/h24-34,36,38-40,44,57-59,61-62H,8-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,27?,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05448 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:23197 [Term] id: CHEBI:28533 name: 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl-CoA alt_id: CHEBI:1704 alt_id: CHEBI:20229 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H80N7O20P3S/c1-26(29-9-10-30-36-31(13-15-48(29,30)6)49(7)16-12-28(57)20-47(49,5)21-33(36)59)8-11-32(58)27(2)45(64)80-19-18-51-35(60)14-17-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-34-39(75-77(65,66)67)38(61)44(74-34)56-25-55-37-41(50)53-24-54-42(37)56/h24-31,33-34,36,38-40,44,57,59,61-62H,8-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,27?,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05449 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:23197 [Term] id: CHEBI:27505 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA alt_id: CHEBI:1695 alt_id: CHEBI:20217 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C48H78N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H80N7O20P3S/c1-26(29-11-12-30-36-31(19-34(59)49(29,30)7)48(6)15-13-28(57)20-47(48,5)21-32(36)58)9-8-10-27(2)45(64)80-18-17-51-35(60)14-16-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-33-39(75-77(65,66)67)38(61)44(74-33)56-25-55-37-41(50)53-24-54-42(37)56/h10,24-26,28-34,36,38-40,44,57-59,61-62H,8-9,11-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05460 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:48887 is_a: CHEBI:23203 [Term] id: CHEBI:28701 name: chenodeoxycholoyl-CoA alt_id: CHEBI:23095 alt_id: CHEBI:3589 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Chenodeoxycholoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C45H74N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,60-61,63,65H,46H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05337 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:23218 [Term] id: CHEBI:15471 name: trans-dodec-2-enoyl-CoA alt_id: CHEBI:11489 alt_id: CHEBI:1287 alt_id: CHEBI:19790 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-dodec-2-enoyl-CoA" EXACT [IntEnz:] synonym: "(2E)-Dodec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(2E)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-trans-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03221 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37162 [Term] id: CHEBI:27989 name: cis-dodec-3-enoyl-CoA alt_id: CHEBI:11752 alt_id: CHEBI:19987 alt_id: CHEBI:1680 synonym: "cis-dodec-3-enoyl coenzyme A" RELATED [IntEnz:] synonym: "(3Z)-Dodec-3-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(3Z)-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-cis-Dodecenoyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-cis-Dodecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02944 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37207 [Term] id: CHEBI:15488 name: trans-3-methylglutaconyl-CoA alt_id: CHEBI:1603 alt_id: CHEBI:12863 alt_id: CHEBI:20132 alt_id: CHEBI:11860 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylglutaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-3-Methylglutaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans-3-methylglutaconyl-CoA" EXACT [IntEnz:] synonym: "3-methylglutaconyl-CoA" RELATED [IntEnz:] synonym: "C27H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37245 is_a: CHEBI:24311 [Term] id: CHEBI:15497 name: trans-4-carboxybut-2-enoyl-CoA alt_id: CHEBI:24310 alt_id: CHEBI:5430 alt_id: CHEBI:14320 alt_id: CHEBI:11969 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxybut-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Glutaconyl-1-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] xref: ChEBI:c0227 "UM-BBD compID" xref: KEGG COMPOUND:C02411 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:15670 [Term] id: CHEBI:15524 name: glutaryl-CoA alt_id: CHEBI:14326 alt_id: CHEBI:5436 alt_id: CHEBI:24332 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxybutanoyl-CoA" RELATED [ChEBI:] synonym: "glutaryl-CoA" EXACT [IntEnz:] synonym: "Glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:103192-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C00527 "KEGG COMPOUND" xref: ChEBI:c0222 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:28578 name: 2-hydroxyglutaryl-CoA alt_id: CHEBI:19639 alt_id: CHEBI:1161 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyglutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h28-29,36,42-43,45,47H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03058 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15524 relationship: has_functional_parent CHEBI:17084 [Term] id: CHEBI:11814 name: 3-hydroxy-3-methylglutaryl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1/f/h29-30,36,43-44,46,48H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15524 relationship: has_functional_parent CHEBI:16831 [Term] id: CHEBI:15467 name: (S)-3-hydroxy-3-methylglutaryl-CoA alt_id: CHEBI:18747 alt_id: CHEBI:392 alt_id: CHEBI:11045 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxy-3-methylglutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxy-3-methylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "HMG-CoA" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Hydroxymethylglutaryl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-hydroxy-3-methylglutaryl-CoA" EXACT [IntEnz:] synonym: "C27H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1/f/h29-30,36,43-44,46,48H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1553-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C00356 "KEGG COMPOUND" is_a: CHEBI:11814 [Term] id: CHEBI:15483 name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA alt_id: CHEBI:11811 alt_id: CHEBI:11810 alt_id: CHEBI:20040 alt_id: CHEBI:1521 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA" EXACT [IntEnz:] synonym: "3-hydroxy-3-(4-methylpent-3-en-1-yl)-glutaryl-CoA" RELATED [IntEnz:] synonym: "3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H52N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "C32H52N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04675 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:24333 [Term] id: CHEBI:15525 name: palmitoyl-CoA alt_id: CHEBI:14397 alt_id: CHEBI:24543 alt_id: CHEBI:7898 alt_id: CHEBI:14732 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus:] synonym: "Palmitoyl coenzyme A" RELATED [ChemIDplus:] synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus:] synonym: "hexadecanoyl-CoA" RELATED [IntEnz:] synonym: "Hexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "palmitoyl-CoA" EXACT [IntEnz:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1763-10-6 "CAS Registry Number" xref: Beilstein:78534 "Beilstein Registry Number" xref: KEGG COMPOUND:C00154 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:15756 [Term] id: CHEBI:27402 name: (S)-3-hydroxypalmitoyl-CoA alt_id: CHEBI:18752 alt_id: CHEBI:397 synonym: "(S)-3-hydroxyhexadecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-hydroxypalmitoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxyhexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H66N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1/f/h39-40,51-52,54,56H,38H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05258 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37250 [Term] id: CHEBI:15491 name: 3-oxopalmitoyl-CoA alt_id: CHEBI:20176 alt_id: CHEBI:11875 alt_id: CHEBI:1647 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxopalmitoyl-CoA" EXACT [IntEnz:] synonym: "3-Ketopalmitoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxohexadecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C37H64N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1/f/h39-40,51-52,54,56H,38H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05259 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15525 relationship: has_functional_parent CHEBI:37251 [Term] id: CHEBI:28935 name: (E)-hexadec-2-enoyl-CoA alt_id: CHEBI:10728 alt_id: CHEBI:27047 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hexadecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Hexadec-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C37H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b18-17+/t27-,31-,32-,33+,37-/m1/s1/f/h40-41,51-52,54,56H,39H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05272 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37252 [Term] id: CHEBI:15533 name: octanoyl-CoA alt_id: CHEBI:25651 alt_id: CHEBI:41542 alt_id: CHEBI:7724 alt_id: CHEBI:14681 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-octanoate" RELATED [ChemIDplus:] synonym: "Octanoyl-coa" EXACT [ChemIDplus:] synonym: "Octanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Octanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "octanoyl-CoA" EXACT [IntEnz:] synonym: "C29H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1264-52-4 "CAS Registry Number" xref: Beilstein:6562085 "Beilstein Registry Number" xref: UM-BBD:c0048 "UM-BBD compID" xref: ChEBI:c0048 "UM-BBD compID" xref: KEGG COMPOUND:C01944 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28837 [Term] id: CHEBI:28573 name: (R)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:324 alt_id: CHEBI:18668 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H50N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05278 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:37099 [Term] id: CHEBI:28632 name: (S)-3-hydroxyoctanoyl-CoA alt_id: CHEBI:420 alt_id: CHEBI:18781 alt_id: CHEBI:395 alt_id: CHEBI:18750 synonym: "(S)-3-hydroxyoctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Hydroxyoctanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Hydroxycapryloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05266 "KEGG COMPOUND" xref: KEGG COMPOUND:C05277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37100 relationship: has_functional_parent CHEBI:15533 [Term] id: CHEBI:28264 name: 3-oxooctanoyl-CoA alt_id: CHEBI:20175 alt_id: CHEBI:1645 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxooctanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05267 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:44680 [Term] id: CHEBI:15506 name: 7-methyl-3-oxooctanoyl-CoA alt_id: CHEBI:2272 alt_id: CHEBI:20792 alt_id: CHEBI:12258 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Methyl-3-oxooctanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "7-methyl-3-oxooctanoyl-CoA" EXACT [IntEnz:] synonym: "C30H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03685 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15533 relationship: has_functional_parent CHEBI:37107 [Term] id: CHEBI:15536 name: pentanoyl-CoA alt_id: CHEBI:25893 alt_id: CHEBI:7981 alt_id: CHEBI:14752 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "valeryl-CoA" RELATED [ChEBI:] synonym: "Pentanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "pentanoyl-CoA" EXACT [IntEnz:] synonym: "C26H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00888 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:15501 name: 5-hydroxypentanoyl-CoA alt_id: CHEBI:12134 alt_id: CHEBI:20593 alt_id: CHEBI:2066 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxypentanoyl-coenzyme A" RELATED [ChEBI:] synonym: "5-hydroxy-pentanoyl-CoA" RELATED [IntEnz:] synonym: "5-Hydroxy-pentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03237 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15536 relationship: has_functional_parent CHEBI:45564 [Term] id: CHEBI:15538 name: phytanoyl-CoA alt_id: CHEBI:14835 alt_id: CHEBI:8190 alt_id: CHEBI:26113 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "phytanoyl-CoA" EXACT [IntEnz:] synonym: "Phytanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02060 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16285 [Term] id: CHEBI:15475 name: 2-hydroxyphytanoyl-CoA alt_id: CHEBI:19657 alt_id: CHEBI:11600 alt_id: CHEBI:1170 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyphytanoyl-CoA" EXACT [IntEnz:] synonym: "2-Hydroxyphytanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C41H74N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1/f/h43-44,55-56,58,60H,42H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07343 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15538 relationship: has_functional_parent CHEBI:37258 [Term] id: CHEBI:15504 name: pimeloyl-CoA alt_id: CHEBI:2176 alt_id: CHEBI:26131 alt_id: CHEBI:12210 alt_id: CHEBI:14838 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(hydrogen heptanedioate)" RELATED [ChemIDplus:] synonym: "Pimeloyl-coa" EXACT [ChemIDplus:] synonym: "Pimeloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Pimelyl-CoA" RELATED [UM-BBD:] synonym: "6-Carboxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Pimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "6-carboxyhexanoyl-CoA" RELATED [IntEnz:] synonym: "pimeloyl-CoA" EXACT [IntEnz:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,37,43-44,46,48H,29H2" RELATED InChI [ChEBI:] xref: ChemIDplus:18907-20-5 "CAS Registry Number" xref: KEGG COMPOUND:C01063 "KEGG COMPOUND" xref: ChEBI:c0218 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30531 [Term] id: CHEBI:15485 name: 3-hydroxypimeloyl-CoA alt_id: CHEBI:11834 alt_id: CHEBI:1551 alt_id: CHEBI:20077 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypimeloyl-CoA" EXACT [IntEnz:] synonym: "3-Hydroxypimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxypimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1/f/h30-31,38,44-45,47,49H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06714 "KEGG COMPOUND" xref: ChEBI:c0220 "UM-BBD compID" relationship: has_functional_parent CHEBI:15504 [Term] id: CHEBI:15492 name: 3-oxopimeloyl-CoA alt_id: CHEBI:20098 alt_id: CHEBI:11876 alt_id: CHEBI:1649 alt_id: CHEBI:20178 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxopimeloyl-CoA" EXACT [IntEnz:] synonym: "3-Ketopimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxopimeloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,38,44-45,47,49H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0221 "UM-BBD compID" xref: KEGG COMPOUND:C06715 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15504 relationship: has_functional_parent CHEBI:37259 [Term] id: CHEBI:15503 name: 2,3-didehydropimeloyl-CoA alt_id: CHEBI:12208 alt_id: CHEBI:20707 alt_id: CHEBI:2174 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-carboxyhex-2-enoyl-CoA" RELATED [IntEnz:] synonym: "2,3-Didehydro-pimeloyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-Carboxyhex-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1/f/h30-31,37,43-44,46,48H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0219 "UM-BBD compID" xref: KEGG COMPOUND:C06723 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37260 relationship: has_functional_parent CHEBI:15504 [Term] id: CHEBI:15539 name: propionyl-CoA alt_id: CHEBI:14904 alt_id: CHEBI:14907 alt_id: CHEBI:26295 alt_id: CHEBI:8479 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Propionyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-Propionylcoenzyme A" RELATED [ChemIDplus:] synonym: "propanoyl-CoA" RELATED [IntEnz:] synonym: "Propanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Propionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Propionyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,37-38,40,42H,25H2" RELATED InChI [ChEBI:] xref: ChemIDplus:317-66-8 "CAS Registry Number" xref: ChEBI:c0363 "UM-BBD compID" xref: KEGG COMPOUND:317-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C00100 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:27762 name: 3-hydroxypropanoyl-CoA alt_id: CHEBI:20080 alt_id: CHEBI:1554 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanoyl coenzymeA" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,38-39,41,43H,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05668 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 relationship: has_functional_parent CHEBI:33404 [Term] id: CHEBI:15482 name: 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:20039 alt_id: CHEBI:11809 alt_id: CHEBI:1520 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [IntEnz:] synonym: "3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,46-47,49,51H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 [Term] id: CHEBI:17068 name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA alt_id: CHEBI:1844 alt_id: CHEBI:11996 alt_id: CHEBI:20381 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA" EXACT [IntEnz:] synonym: "C31H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,46-47,49,51H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07303 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15539 is_a: CHEBI:20081 [Term] id: CHEBI:15513 name: acryloyl-CoA alt_id: CHEBI:26301 alt_id: CHEBI:8488 alt_id: CHEBI:13722 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Acryloyl-coa" EXACT [ChEBI:] synonym: "Acryloyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Acrylyl-coa" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-2-propenoate" RELATED [ChemIDplus:] synonym: "Acryloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Acrylyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Propenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "acryloyl-CoA" EXACT [IntEnz:] synonym: "C24H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,37-38,40,42H,25H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5776-58-9 "CAS Registry Number" xref: Beilstein:78117 "Beilstein Registry Number" xref: ChEBI:c0150 "UM-BBD compID" xref: KEGG COMPOUND:C00894 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:15532 name: myristoyl-CoA alt_id: CHEBI:9475 alt_id: CHEBI:14637 alt_id: CHEBI:26898 alt_id: CHEBI:15218 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Myristoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Tetradecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "myristoyl-CoA" EXACT [IntEnz:] synonym: "tetradecanoyl-CoA" RELATED [IntEnz:] synonym: "C35H62N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02593 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28875 [Term] id: CHEBI:28726 name: 3-oxotetradecanoyl-CoA alt_id: CHEBI:1654 alt_id: CHEBI:20183 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxomyristoyl-CoA" RELATED [ChEBI:] synonym: "3-Oxotetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H60N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,49-50,52,54H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05261 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15532 relationship: has_functional_parent CHEBI:37270 [Term] id: CHEBI:27466 name: (S)-3-hydroxytetradecanoyl-CoA alt_id: CHEBI:400 alt_id: CHEBI:18754 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxytetradecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H62N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1/f/h37-38,49-50,52,54H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05260 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15532 relationship: has_functional_parent CHEBI:37374 [Term] id: CHEBI:27721 name: trans-tetradec-2-enoyl-CoA alt_id: CHEBI:27079 alt_id: CHEBI:10734 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-tetradec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-tetradec-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Tetradec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:26900 relationship: has_functional_parent CHEBI:37271 [Term] id: CHEBI:15461 name: cis-tetradec-11-enoyl-CoA alt_id: CHEBI:18810 alt_id: CHEBI:11078 alt_id: CHEBI:449 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-tetradecenoyl-CoA" RELATED [IntEnz:] synonym: "(11Z)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(Z)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06737 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37273 is_a: CHEBI:26900 [Term] id: CHEBI:15531 name: malonyl-CoA alt_id: CHEBI:25135 alt_id: CHEBI:6661 alt_id: CHEBI:14565 alt_id: CHEBI:43979 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Malonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "malonyl-CoA" EXACT [IntEnz:] synonym: "C24H38N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1/f/h26-27,33,39-40,42,44H,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:524-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C00083 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:25136 [Term] id: CHEBI:15465 name: (R)-methylmalonyl-CoA alt_id: CHEBI:18654 alt_id: CHEBI:313 alt_id: CHEBI:10976 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYLMALONYL-COENZYME A" RELATED [MSDchem:] synonym: "(R)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(R)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(R)-methylmalonyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1/f/h27-28,37,40-41,43,45H,26H2" RELATED InChI [ChEBI:] xref: MSDchem:MCA "MSDchem" xref: KEGG COMPOUND:C01213 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:16625 [Term] id: CHEBI:15466 name: (S)-methylmalonyl-CoA alt_id: CHEBI:11038 alt_id: CHEBI:18742 alt_id: CHEBI:384 alt_id: CHEBI:43874 alt_id: CHEBI:11068 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Methylmalonyl-coenzyme A" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1/f/h27-28,37,40-41,43,45H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00683 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:16625 [Term] id: CHEBI:29119 name: (2-trans,4-cis)-deca-2,4-dienoyl-CoA synonym: "2-trans-4-cis-decadienoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC/C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15463 name: cinnamoyl-CoA alt_id: CHEBI:13995 alt_id: CHEBI:3712 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylprop-2-enoyl-coenzyme A" RELATED [ChEBI:] synonym: "cinnamoyl-CoA" EXACT [IntEnz:] synonym: "Cinnamoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00540 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:10956 name: (E)-cinnamoyl-CoA synonym: "(E)-cinnamoyl-CoA" EXACT [IntEnz:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cinnamoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-phenyl-2-propenoate), (E)-" RELATED [ChemIDplus:] synonym: "C30H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] xref: ChemIDplus:76109-04-1 "CAS Registry Number" is_a: CHEBI:15463 [Term] id: CHEBI:15499 name: 4-coumaroyl-CoA alt_id: CHEBI:11979 alt_id: CHEBI:1813 alt_id: CHEBI:20349 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaroyl-coa" EXACT [ChemIDplus:] synonym: "4-Coumaroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "4-coumaroyl-CoA" EXACT [IntEnz:] synonym: "4-Coumaroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxycinnamoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] xref: ChemIDplus:119785-99-8 "CAS Registry Number" xref: Beilstein:6047295 "Beilstein Registry Number" xref: KEGG COMPOUND:C00223 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36090 relationship: has_functional_parent CHEBI:15463 [Term] id: CHEBI:11010 name: (R)-phenyllactoyl-CoA synonym: "(R)-3-phenyllactyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15515 name: benzoyl-CoA alt_id: CHEBI:22735 alt_id: CHEBI:8952 alt_id: CHEBI:13882 alt_id: CHEBI:13883 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "S-Benzoate coenzyme A" RELATED [KEGG COMPOUND:] synonym: "benzoyl-CoA" EXACT [IntEnz:] synonym: "benzoyl-S-CoA" RELATED [IntEnz:] synonym: "C28H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0119 "UM-BBD compID" xref: KEGG COMPOUND:6756-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C00512 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27490 name: 2-fluorobenzoyl-CoA alt_id: CHEBI:1097 alt_id: CHEBI:19578 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02784 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:19577 [Term] id: CHEBI:28042 name: 3-fluorobenzoyl-CoA alt_id: CHEBI:1505 alt_id: CHEBI:20022 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4cccc(F)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02792 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:20021 [Term] id: CHEBI:27677 name: 4-fluorobenzoyl-CoA alt_id: CHEBI:1829 alt_id: CHEBI:20365 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Fluorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H39FN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(F)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02802 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:20364 [Term] id: CHEBI:15470 name: 2,4-dichlorobenzoyl-CoA alt_id: CHEBI:19349 alt_id: CHEBI:11439 alt_id: CHEBI:908 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorobenzoyl-CoA" EXACT [IntEnz:] synonym: "2,4-Dichlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H38Cl2N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] xref: ChEBI:c0189 "UM-BBD compID" xref: KEGG COMPOUND:C06671 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30748 [Term] id: CHEBI:15498 name: 4-chlorobenzoyl-CoA alt_id: CHEBI:1804 alt_id: CHEBI:20335 alt_id: CHEBI:11974 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Cba-coa" RELATED [ChemIDplus:] synonym: "4-Chlorobenzoyl coa" RELATED [KEGG COMPOUND:] synonym: "4-Chlorobenzoyl coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(4-chlorobenzoate)" RELATED [ChemIDplus:] synonym: "4-Chlorobenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4-chlorobenzoyl-CoA" EXACT [IntEnz:] synonym: "C28H39ClN7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(Cl)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: ChemIDplus:117380-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C06387 "KEGG COMPOUND" xref: ChEBI:c0190 "UM-BBD compID" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30747 [Term] id: CHEBI:15509 name: 2-succinylbenzoyl-CoA alt_id: CHEBI:12700 alt_id: CHEBI:1279 alt_id: CHEBI:12836 alt_id: CHEBI:19779 synonym: "2-Succinylbenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxypropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)" RELATED [ChemIDplus:] synonym: "o-Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "ortho-Succinylbenzoyl-coa" RELATED [ChemIDplus:] synonym: "2-Succinylbenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Succinylbenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1/f/h34-35,42,48-49,51,53H,33H2" RELATED InChI [ChEBI:] xref: ChemIDplus:72471-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C03160 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:44788 [Term] id: CHEBI:15472 name: anthranilyl-CoA alt_id: CHEBI:2758 alt_id: CHEBI:13842 alt_id: CHEBI:22579 alt_id: CHEBI:11521 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminobenzoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Anthranilyl-CoA" EXACT [KEGG COMPOUND:] synonym: "anthranilyl-CoA" EXACT [IntEnz:] synonym: "2-aminobenzoyl-CoA" RELATED [IntEnz:] synonym: "C28H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02247 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30754 [Term] id: CHEBI:15484 name: 3-hydroxybenzoyl-CoA alt_id: CHEBI:11829 alt_id: CHEBI:1539 alt_id: CHEBI:20065 synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxybenzoyl-CoA" EXACT [IntEnz:] synonym: "3-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4cccc(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30764 [Term] id: CHEBI:15500 name: 4-hydroxybenzoyl-CoA alt_id: CHEBI:12005 alt_id: CHEBI:12004 alt_id: CHEBI:40998 alt_id: CHEBI:20399 alt_id: CHEBI:1859 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzoyl-coa" EXACT [ChemIDplus:] synonym: "4-Hydroxybenzoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(4-hydroxybenzoate)" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoyl-CoA" EXACT [IntEnz:] synonym: "4-hydroxybenzoyl CoA" RELATED [IntEnz:] synonym: "4-Hydroxybenzoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: ChemIDplus:27718-41-8 "CAS Registry Number" xref: ChEBI:c0124 "UM-BBD compID" xref: KEGG COMPOUND:C02949 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:30763 [Term] id: CHEBI:32587 name: 2-hydroxybenzoyl-CoA synonym: "2-hydroxybenzoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "o-hydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "salicoyl-CoA" RELATED [ChEBI:] synonym: "salicoyl-coenzyme A" RELATED [ChEBI:] synonym: "C28H40N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:49178 name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA synonym: "2,3-dihydro-2,3-dihydroxybenzoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC(O)C4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15515 relationship: has_functional_parent CHEBI:15941 [Term] id: CHEBI:34300 name: 2-naphthoyl-CoA synonym: "2-Naphthoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1/f/h34-35,45-46,48,50H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14120 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:36106 [Term] id: CHEBI:15460 name: trans-tetradec-11-enoyl-CoA alt_id: CHEBI:18625 alt_id: CHEBI:10946 alt_id: CHEBI:273 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-11-tetradecenoyl-CoA" RELATED [IntEnz:] synonym: "(11E)-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "(E)-11-Tetradecenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C35H60N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30+,34-/m1/s1/f/h37-38,48-49,51,53H,36H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06736 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37274 [Term] id: CHEBI:37283 name: heptanoyl-CoA synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" RELATED [ChEBI:] synonym: "C28H48N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: Beilstein:9607758 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:45571 [Term] id: CHEBI:29004 name: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA alt_id: CHEBI:203 alt_id: CHEBI:18561 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11407 "KEGG COMPOUND" xref: ChEBI:c0678 "UM-BBD compID" relationship: has_functional_parent CHEBI:37283 relationship: has_functional_parent CHEBI:37287 [Term] id: CHEBI:212 name: (3S)-3-isopropenyl-6-oxoheptanoyl-CoA synonym: "(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37283 relationship: has_functional_parent CHEBI:37291 [Term] id: CHEBI:15479 name: isobutyryl-CoA alt_id: CHEBI:41634 alt_id: CHEBI:19712 alt_id: CHEBI:12754 alt_id: CHEBI:1214 alt_id: CHEBI:11629 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropionyl-CoA" RELATED [ChEBI:] synonym: "2-Methylpropanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Isobutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "isobutyryl-CoA" EXACT [IntEnz:] synonym: "C25H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:16135 [Term] id: CHEBI:28259 name: (S)-3-hydroxyisobutyryl-CoA alt_id: CHEBI:18753 alt_id: CHEBI:399 synonym: "(S)-3-hydroxyisobutyryl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxyisobutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06000 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15479 relationship: has_functional_parent CHEBI:37373 [Term] id: CHEBI:21979 name: O(3)-(phosphoribosyl dephospho-CoA)-L-serine is_a: CHEBI:26649 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15519 name: choloyl-CoA alt_id: CHEBI:13988 alt_id: CHEBI:3671 alt_id: CHEBI:37644 synonym: "choloyl-CoA" EXACT [IntEnz:] synonym: "Choloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA" RELATED [ChEBI:] synonym: "C45H74N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,61-62,64,66H,46H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16359 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:29126 name: trans-dec-3-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-dec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-trans-decenoyl-CoA" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:37809 [Term] id: CHEBI:1373 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA relationship: has_functional_parent CHEBI:15346 is_a: CHEBI:46969 [Term] id: CHEBI:11614 name: 2-methylbut-2-enoyl-CoA synonym: "2-methylbut-2-enoyl-CoA" EXACT [IntEnz:] synonym: "2-methylcrotonoyl-CoA" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20?,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:36432 [Term] id: CHEBI:49281 name: 6-hydroxyhex-3-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhex-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxy-3-hexenoyl-CoA" RELATED [ChEBI:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:49293 [Term] id: CHEBI:49294 name: cis-6-hydroxyhex-3-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3Z)-6-hydroxyhex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] is_a: CHEBI:49281 [Term] id: CHEBI:50111 name: deoxycholoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H74N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])CC[C@]7([H])C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1/f/h47-48,60-61,63,65H,46H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15560 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:28834 [Term] id: CHEBI:50117 name: phenylglyoxylyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylglyoxylyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15524 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:18280 [Term] id: CHEBI:17586 name: CoA-glutathione alt_id: CHEBI:13297 alt_id: CHEBI:20881 alt_id: CHEBI:3773 is_a: CHEBI:24337 is_a: CHEBI:15346 [Term] id: CHEBI:15448 name: (1-hydroxycyclohexyl)acetyl-CoA alt_id: CHEBI:18506 alt_id: CHEBI:10819 alt_id: CHEBI:140 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(1-hydroxycyclohexan-1-yl)acetyl-CoA" RELATED [IntEnz:] synonym: "(1-Hydroxycyclohexan-1-yl)acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C29H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC4(O)CCCCC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04316 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37276 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15459 name: (3S)-citryl-CoA alt_id: CHEBI:18572 alt_id: CHEBI:10891 alt_id: CHEBI:216 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-citryl-CoA" EXACT [ChEBI:] synonym: "(3S)-citryl-CoA" EXACT [IntEnz:] synonym: "(3S)-Citryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H42N7O22P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1/f/h29-30,36,42,45-46,48,50H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00566 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30769 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15464 name: (E,E)-piperonyl-CoA alt_id: CHEBI:18632 alt_id: CHEBI:10958 alt_id: CHEBI:281 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-piperoyl-CoA" RELATED [ChEBI:] synonym: "(E,E)-piperoyl-CoA" RELATED [IntEnz:] synonym: "(E,E)-Piperoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c4ccc5OCOc5c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02611 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37316 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28202 name: [hydroxy(phenyl)methyl]succinyl-CoA alt_id: CHEBI:18835 alt_id: CHEBI:285 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(Hydroxymethylphenyl)succinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] xref: ChEBI:c0343 "UM-BBD compID" xref: KEGG COMPOUND:C09819 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28276 name: (S)-3-hydroxyhexanoyl-CoA alt_id: CHEBI:18780 alt_id: CHEBI:419 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyhexanoyl-coenzyme A" RELATED [ChEBI:] synonym: "(S)-3-Hydroxyhexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Hydroxyhexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05268 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37049 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:18206 name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA alt_id: CHEBI:11516 alt_id: CHEBI:19464 alt_id: CHEBI:1009 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-oxocyclohex-1-enecarboxyl-CoA" RELATED [IntEnz:] synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [ChEBI:] synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [ChEBI:] synonym: "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H43N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=C(N)CCC(=O)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: ChEBI:c0549 "UM-BBD compID" xref: KEGG COMPOUND:C05165 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27754 name: methacrylyl-CoA alt_id: CHEBI:1208 alt_id: CHEBI:19706 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(2-methyl-2-propenoate)" RELATED [ChemIDplus:] synonym: "Methacrylyl-coenzyme A" RELATED [ChemIDplus:] synonym: "2-Methylprop-2-enoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methacrylyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Methylacrylyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: ChemIDplus:6008-91-9 "CAS Registry Number" xref: KEGG COMPOUND:C03460 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25219 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27866 name: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA alt_id: CHEBI:19734 alt_id: CHEBI:1245 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: ChEBI:c0411 "UM-BBD compID" xref: KEGG COMPOUND:C07160 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28045 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15480 name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA alt_id: CHEBI:11728 alt_id: CHEBI:11729 alt_id: CHEBI:1432 alt_id: CHEBI:19935 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-methylpent-3-en-1-yl)-pent-2-enedioyl-CoA" RELATED [IntEnz:] synonym: "3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA" EXACT [IntEnz:] synonym: "3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H50N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "C32H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01291 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27874 name: 3-hydroxy-3-methylbutyl-CoA alt_id: CHEBI:20072 alt_id: CHEBI:1544 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methylbutyl coenzyme A" RELATED [ChEBI:] synonym: "3-Hydroxyisopentyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyisopentyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05997 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:37439 name: 3-isopropenylpimeloyl-CoA alt_id: CHEBI:29481 alt_id: CHEBI:20091 synonym: "3-Isopropenylpimelyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Isopropenylpimelyl-CoA" RELATED [UM-BBD:] synonym: "C31H50N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-6-7-8-19(18(2)3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19-20,24-26,30,41-42H,2,6-15H2,1,3-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11936 "KEGG COMPOUND" xref: ChEBI:c0686 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28188 name: 3-methylbut-3-enoyl-CoA alt_id: CHEBI:1589 alt_id: CHEBI:20120 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-vinylacetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03466 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15490 name: 3-oxoadipyl-CoA alt_id: CHEBI:1632 alt_id: CHEBI:11872 alt_id: CHEBI:20164 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxoadipyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-oxoadipyl-CoA" EXACT [IntEnz:] synonym: "C27H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,37,43-44,46,48H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37440 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15371 name: 3-oxopristanoyl-CoA alt_id: CHEBI:1650 alt_id: CHEBI:20179 alt_id: CHEBI:10739 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxopristanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-oxopristanoyl-CoA" EXACT [ChEBI:] synonym: "3-oxopristanoyl-CoA" EXACT [IntEnz:] synonym: "C40H70N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1/f/h42-43,54-55,57,59H,41H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15495 name: 4,8,12-trimethyltridecanoyl-CoA alt_id: CHEBI:1757 alt_id: CHEBI:11928 alt_id: CHEBI:20281 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8,12-Trimethyltridecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "4,8,12-trimethyltridecanoyl-CoA" EXACT [IntEnz:] synonym: "C37H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1/f/h39-40,50-51,53,55H,38H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07296 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28522 name: 4-hydroxybutyryl-CoA alt_id: CHEBI:20403 alt_id: CHEBI:1861 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybutyryl-CoA" EXACT [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11062 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15502 name: 5-hydroxythiophene-2-carbonyl-CoA alt_id: CHEBI:20594 alt_id: CHEBI:2130 alt_id: CHEBI:12141 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxythiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxythiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "5-hydroxythiophene-2-carbonyl-CoA" EXACT [IntEnz:] synonym: "C26H38N7O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)s4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1/f/h28-29,40-41,43,45H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07348 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15505 name: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:20724 alt_id: CHEBI:12215 alt_id: CHEBI:2189 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxycyclohex-1-enecarbonyl-CoA" RELATED [IntEnz:] synonym: "6-Hydroxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxycyclohex-1-enecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0230 "UM-BBD compID" xref: KEGG COMPOUND:C06749 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28168 name: 6-oxocyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:2206 alt_id: CHEBI:20737 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Ketoxycyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27979 name: all-cis-icosa-8,11,14-trienoyl-CoA alt_id: CHEBI:20806 alt_id: CHEBI:2300 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(8Z,11Z,14Z)-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Eicosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "8,11,14-Icosatrienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03595 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15351 name: acetyl-CoA alt_id: CHEBI:13712 alt_id: CHEBI:40470 alt_id: CHEBI:22192 alt_id: CHEBI:2408 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl-CoA" EXACT [IntEnz:] synonym: "Acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Acetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C23H38N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1/f/h25-26,36-37,39,41H,24H2" RELATED InChI [ChEBI:] xref: ChEBI:c0031 "UM-BBD compID" xref: KEGG COMPOUND:72-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C00024 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15537 name: phenylacetyl-CoA alt_id: CHEBI:25980 alt_id: CHEBI:14780 alt_id: CHEBI:8086 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(benzeneacetate)" RELATED [ChemIDplus:] synonym: "Phenylacetyl-coa" EXACT [ChemIDplus:] synonym: "Phenylacetyl-coenzyme A" RELATED [ChemIDplus:] synonym: "phenylacetyl-CoA" EXACT [IntEnz:] synonym: "Phenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7532-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C00582 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30745 relationship: has_functional_parent CHEBI:15351 [Term] id: CHEBI:28773 name: 4-hydroxyphenylacetyl-CoA alt_id: CHEBI:20421 alt_id: CHEBI:1876 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc4ccc(O)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05338 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15537 relationship: has_functional_parent CHEBI:18101 is_a: CHEBI:25981 [Term] id: CHEBI:17984 name: acyl-CoAs alt_id: CHEBI:22223 alt_id: CHEBI:2455 alt_id: CHEBI:13727 alt_id: CHEBI:13802 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:49173 name: 2-hydroxy-3-methylacyl-CoAs synonym: "2-hydroxy-3-methylacyl-CoA" RELATED [ChEBI:] synonym: "CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] is_a: CHEBI:17984 [Term] id: CHEBI:49174 name: 2-hydroxy-3-methylhexadecanoyl-CoA synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme A" RELATED [ChEBI:] synonym: "C38H68N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1/f/h40-41,52-53,55,57H,39H2" RELATED InChI [ChEBI:] is_a: CHEBI:49173 relationship: has_functional_parent CHEBI:49175 [Term] id: CHEBI:20060 name: 3-hydroxyacyl-CoAs is_a: CHEBI:17984 [Term] id: CHEBI:15456 name: (R)-3-hydroxyacyl-CoA alt_id: CHEBI:195 alt_id: CHEBI:10982 alt_id: CHEBI:18559 is_a: CHEBI:20060 [Term] id: CHEBI:15455 name: (3S)-3-hydroxyacyl-CoA alt_id: CHEBI:208 alt_id: CHEBI:10887 alt_id: CHEBI:11046 alt_id: CHEBI:18566 is_a: CHEBI:20060 [Term] id: CHEBI:20161 name: 3-oxoacyl-CoAs is_a: CHEBI:17984 [Term] id: CHEBI:23589 name: dehydroacyl-CoAs is_a: CHEBI:17984 [Term] id: CHEBI:19308 name: 2,3-dehydroacyl-CoAs is_a: CHEBI:23589 [Term] id: CHEBI:23277 name: cis-2,3-dehydroacyl-CoAs is_a: CHEBI:23589 [Term] id: CHEBI:27034 name: trans,trans-2,3,4,5-tetradehydroacyl-CoAs is_a: CHEBI:23589 [Term] id: CHEBI:27042 name: trans-2,3-dehydroacyl-CoAs is_a: CHEBI:23589 [Term] id: CHEBI:27043 name: trans-2,3-didehydroacyl-CoAs is_a: CHEBI:23589 [Term] id: CHEBI:37554 name: fatty-acyl-CoA alt_id: CHEBI:4987 alt_id: CHEBI:24025 is_a: CHEBI:17984 relationship: has_functional_parent CHEBI:35366 [Term] id: CHEBI:33184 name: long-chain acyl-CoAs alt_id: CHEBI:6523 alt_id: CHEBI:25073 synonym: "Long-chain acyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C23H38N7O17P3S(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02843 "KEGG COMPOUND" is_a: CHEBI:17984 [Term] id: CHEBI:25271 name: methylacyl-CoA is_a: CHEBI:17984 [Term] id: CHEBI:15450 name: (2R)-2-methylacyl-CoA alt_id: CHEBI:10858 alt_id: CHEBI:182 alt_id: CHEBI:18542 is_a: CHEBI:25271 [Term] id: CHEBI:15451 name: (2S)-2-methylacyl-CoA alt_id: CHEBI:10864 alt_id: CHEBI:185 alt_id: CHEBI:18544 is_a: CHEBI:25271 [Term] id: CHEBI:18100 name: multi-methyl-branched acyl-CoA alt_id: CHEBI:25428 alt_id: CHEBI:7019 alt_id: CHEBI:14625 is_a: CHEBI:17984 [Term] id: CHEBI:37555 name: omega-carboxyacyl-CoA alt_id: CHEBI:13782 alt_id: CHEBI:10614 alt_id: CHEBI:25688 relationship: has_functional_parent CHEBI:28383 is_a: CHEBI:17984 [Term] id: CHEBI:15514 name: arachidonoyl-CoA alt_id: CHEBI:13853 alt_id: CHEBI:13854 alt_id: CHEBI:22611 alt_id: CHEBI:2800 alt_id: CHEBI:22613 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "arachidonoyl-CoA" EXACT [IntEnz:] synonym: "arachidonyl-CoA" RELATED [IntEnz:] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Arachidonoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Arachidonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C41H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17046-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C02249 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27388 name: benzoylacetyl-CoA alt_id: CHEBI:3037 alt_id: CHEBI:22732 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzoyl acetyl-CoenzymeA" RELATED [UM-BBD:] synonym: "Benzoyl acetyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Benzoyl acetyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C30H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,44-45,47,49H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07118 "KEGG COMPOUND" xref: ChEBI:c0268 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28882 name: 2-benzoylsuccinyl-CoA alt_id: CHEBI:22734 alt_id: CHEBI:3042 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzoylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Benzoylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H44N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1/f/h34-35,41,48-49,51,53H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09820 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:22736 name: benzoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:23136 name: chlorobenzoyl-CoAs is_a: CHEBI:22736 is_a: CHEBI:36683 [Term] id: CHEBI:23698 name: dichlorobenzoyl-CoAs is_a: CHEBI:23136 [Term] id: CHEBI:24072 name: fluorobenzoyl-CoAs is_a: CHEBI:22736 is_a: CHEBI:37143 [Term] id: CHEBI:24678 name: hydroxybenzoyl-CoAs is_a: CHEBI:22736 [Term] id: CHEBI:22746 name: 2-benzylsuccinyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzylsuccinyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] xref: ChEBI:C09817 "KEGG COMPOUND" xref: ChEBI:c0341 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:10970 name: (R)-2-benzylsuccinyl-CoA synonym: "(R)-2-benzylsuccinyl-CoA" EXACT [IntEnz:] synonym: "(R)-2-Benzylsuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09817 "KEGG COMPOUND" is_a: CHEBI:22746 [Term] id: CHEBI:15507 name: beta-alanyl-CoA alt_id: CHEBI:22825 alt_id: CHEBI:12391 alt_id: CHEBI:10346 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-alanyl-CoA" EXACT [ChEBI:] synonym: "beta-alanyl-CoA" EXACT [IntEnz:] synonym: "beta-Alanyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H41N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02335 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15516 name: biotinyl-CoA alt_id: CHEBI:3111 alt_id: CHEBI:13908 alt_id: CHEBI:22886 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Biotinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "biotinyl-CoA" EXACT [IntEnz:] synonym: "C31H50N9O18P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CS[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n4cnc5c(N)ncnc45)[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1/f/h33-34,38-39,47-48,50,52H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01894 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:22954 name: butanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:22500 name: aminobutanoyl-CoAs is_a: CHEBI:22954 [Term] id: CHEBI:24685 name: hydroxybutanoyl-CoAs is_a: CHEBI:22954 [Term] id: CHEBI:25286 name: methylbutanoyl-CoAs is_a: CHEBI:22954 [Term] id: CHEBI:22961 name: butenoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:25287 name: methylbutenoyl-CoAs is_a: CHEBI:22961 [Term] id: CHEBI:25293 name: methylcrotonoyl-CoAs is_a: CHEBI:25287 [Term] id: CHEBI:15543 name: vinylacetyl-CoA alt_id: CHEBI:27294 alt_id: CHEBI:9991 alt_id: CHEBI:15311 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "but-3-enoyl-CoA" RELATED [ChEBI:] synonym: "3-Butenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Vinylacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "vinylacetyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02331 "KEGG COMPOUND" is_a: CHEBI:22961 [Term] id: CHEBI:15518 name: caffeoyl-CoA alt_id: CHEBI:3296 alt_id: CHEBI:13930 alt_id: CHEBI:22983 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyacryloyl-CoA" RELATED [ChEBI:] synonym: "Caffeoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "caffeoyl-CoA" EXACT [IntEnz:] synonym: "C30H42N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,45-46,48,50H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00323 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36281 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:23197 name: cholestanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:23203 name: cholestenoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:27393 name: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA alt_id: CHEBI:1705 alt_id: CHEBI:20230 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C48H78N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H80N7O19P3S/c1-27(30-11-12-31-36-32(14-16-48(30,31)6)49(7)17-13-29(57)21-47(49,5)22-33(36)58)9-8-10-28(2)45(63)79-20-19-51-35(59)15-18-52-43(62)40(61)46(3,4)24-72-78(69,70)75-77(67,68)71-23-34-39(74-76(64,65)66)38(60)44(73-34)56-26-55-37-41(50)53-25-54-42(37)56/h10,25-27,29-34,36,38-40,44,57-58,60-61H,8-9,11-24H2,1-7H3,(H,51,59)(H,52,62)(H,67,68)(H,69,70)(H2,50,53,54)(H2,64,65,66)/t27-,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,64-65,67,69H,50H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05447 "KEGG COMPOUND" is_a: CHEBI:23203 [Term] id: CHEBI:23218 name: choloyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:23253 name: cinnamoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24690 name: hydroxycinnamoyl-CoAs is_a: CHEBI:23253 [Term] id: CHEBI:28002 name: cis,cis-dodeca-3,6-dienoyl-CoA alt_id: CHEBI:23257 alt_id: CHEBI:10450 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis-3,6-dodecadienoyl-coenzyme A" RELATED [ChEBI:] synonym: "cis,cis-3,6-Dodecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37210 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15457 name: citramalyl-CoA alt_id: CHEBI:23320 alt_id: CHEBI:13998 alt_id: CHEBI:3726 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00904 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:36882 name: (3S)-citramalyl-CoA alt_id: CHEBI:10890 alt_id: CHEBI:18571 alt_id: CHEBI:215 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-citramalyl-CoA" EXACT [IntEnz:] synonym: "(3S)-Citramalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "L-Citramalyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C26H42N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01011 "KEGG COMPOUND" is_a: CHEBI:15457 [Term] id: CHEBI:16161 name: CoA-disulfide alt_id: CHEBI:3772 alt_id: CHEBI:20880 alt_id: CHEBI:13296 is_a: CHEBI:15346 [Term] id: CHEBI:28443 name: cyclohexa-1,4-diene-1-carbonyl-CoA alt_id: CHEBI:4004 alt_id: CHEBI:23459 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-1,4-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,4-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1,4-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09810 "KEGG COMPOUND" xref: ChEBI:c0214 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28005 name: cyclohex-1-ene-1-carbonyl-CoA alt_id: CHEBI:4005 alt_id: CHEBI:23461 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-1-ene-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "Cyclohex-1-enecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1-enecarboxyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-1-ene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09811 "KEGG COMPOUND" xref: ChEBI:c0215 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27610 name: cyclohexa-2,5-diene-1-carbonyl-CoA alt_id: CHEBI:4006 alt_id: CHEBI:23462 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-2,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-2,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-2,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-2,5-dienecarboxyl-CoA" RELATED [UM-BBD:] synonym: "Cyclohex-2,5-diene-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09809 "KEGG COMPOUND" xref: ChEBI:c0213 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28557 name: cyclohexane-1-carbonyl-CoA alt_id: CHEBI:23474 alt_id: CHEBI:4011 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "Cyclohexanecarboxyl-coa" RELATED [ChemIDplus:] synonym: "Cyclohexanecarboxyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Cyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5960-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C09823 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27664 name: 2-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:1181 alt_id: CHEBI:19670 synonym: "2-Ketocyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "2-ketocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-ketocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexane-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-oxocyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "2-Oxocyclohexane-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C28H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09813 "KEGG COMPOUND" xref: ChEBI:c0217 "UM-BBD compID" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37375 [Term] id: CHEBI:28169 name: 2-hydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:19635 alt_id: CHEBI:1153 synonym: "2-Hydroxycyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:] synonym: "2-Hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "2-Hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0216 "UM-BBD compID" xref: KEGG COMPOUND:C09812 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37377 [Term] id: CHEBI:28011 name: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA alt_id: CHEBI:2227 alt_id: CHEBI:20746 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexanecarbonyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-CoA" RELATED [UM-BBD:] synonym: "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09825 "KEGG COMPOUND" xref: ChEBI:c0232 "UM-BBD compID" relationship: has_functional_parent CHEBI:28557 [Term] id: CHEBI:28576 name: 2,6-dihydroxycyclohexane-1-carbonyl-CoA alt_id: CHEBI:951 alt_id: CHEBI:19399 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dihydroxycyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C28H46N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4C(O)CCCC4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C09824 "KEGG COMPOUND" xref: ChEBI:c0231 "UM-BBD compID" relationship: has_functional_parent CHEBI:28557 [Term] id: CHEBI:29489 name: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H48N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11935 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 [Term] id: CHEBI:29473 name: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA synonym: "2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H50N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11934 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28557 relationship: has_functional_parent CHEBI:37379 [Term] id: CHEBI:28493 name: decanoyl-CoA alt_id: CHEBI:4348 alt_id: CHEBI:23575 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-decanoate" RELATED [ChemIDplus:] synonym: "Decanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Decanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1264-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C05274 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30813 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28528 name: 3-oxodecanoyl-CoA alt_id: CHEBI:1633 alt_id: CHEBI:20166 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Oxodecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H52N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05265 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37157 relationship: has_functional_parent CHEBI:28493 [Term] id: CHEBI:23608 name: 3,4,4-trimethylhepta-2,5-dienyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(2,5)-3,4,4-trimethylpimeloyl-CoA" RELATED [ChEBI:] synonym: "delta2,5-3,4,4-trimethylpimelyl-CoA" RELATED [UM-BBD:] synonym: "C31H48N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)C(C)(C)C=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1/f/h33-34,40,46-47,49,51H,32H2" RELATED InChI [ChEBI:] xref: ChEBI:c0412 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15468 name: 3'-dephospho-CoA alt_id: CHEBI:4436 alt_id: CHEBI:14124 alt_id: CHEBI:23642 alt_id: CHEBI:11793 alt_id: CHEBI:41614 synonym: "adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Dephospho-CoA" RELATED [KEGG COMPOUND:] synonym: "C21H35N7O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,34,36H,22H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00882 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:23869 name: dodecenoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:27639 name: (E)-2-benzylidenesuccinyl-CoA alt_id: CHEBI:21124 alt_id: CHEBI:10948 alt_id: CHEBI:4731 synonym: "(E)-2-benzylidenesuccinyl-CoA" EXACT [IntEnz:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Benzylidenesuccinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "E-Phenylitaconyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C32H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C(CC(O)=O)=C\\c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1/f/h34-35,41,47-48,50,52H,33H2" RELATED InChI [ChEBI:] xref: ChEBI:c0342 "UM-BBD compID" xref: KEGG COMPOUND:C09818 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15527 name: icosanoyl-CoA alt_id: CHEBI:23900 alt_id: CHEBI:4763 alt_id: CHEBI:14432 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Eicosanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Icosanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "icosanoyl-CoA" EXACT [IntEnz:] synonym: "C41H74N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1/f/h43-44,54-55,57,59H,42H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02041 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:23917 name: enoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:19573 name: 2-enoyl-CoAs is_a: CHEBI:23917 [Term] id: CHEBI:27803 name: cis-2-Enoyl-CoA alt_id: CHEBI:10468 alt_id: CHEBI:23283 is_a: CHEBI:19573 [Term] id: CHEBI:16202 name: trans-2-enoyl-CoA alt_id: CHEBI:12862 alt_id: CHEBI:27046 alt_id: CHEBI:10709 is_a: CHEBI:19573 [Term] id: CHEBI:20012 name: 3-enoyl-CoAs is_a: CHEBI:23917 [Term] id: CHEBI:27773 name: cis-3-Enoyl-CoA alt_id: CHEBI:10475 alt_id: CHEBI:23291 is_a: CHEBI:20012 [Term] id: CHEBI:27700 name: trans-3-Enoyl-CoA alt_id: CHEBI:27054 alt_id: CHEBI:10712 is_a: CHEBI:20012 [Term] id: CHEBI:28562 name: farnesoyl-CoA alt_id: CHEBI:24015 alt_id: CHEBI:4979 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3,7,10-trimethyldodeca-2,6,10-trienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Farnesoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C36H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1/f/h38-39,49-50,52,54H,37H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02030 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36969 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15511 name: trans-feruloyl-CoA alt_id: CHEBI:5047 alt_id: CHEBI:12881 alt_id: CHEBI:24033 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "trans-Feruloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "trans-feruloyl-CoA" EXACT [IntEnz:] synonym: "feruloyl-CoA" RELATED [ChEBI:] synonym: "trans-feruloyl-CoA" EXACT [ChEBI:] synonym: "C31H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15522 name: formyl-CoA alt_id: CHEBI:49609 alt_id: CHEBI:5150 alt_id: CHEBI:24092 alt_id: CHEBI:14282 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Formyl-CoA" EXACT [KEGG COMPOUND:] synonym: "formyl-CoA" EXACT [IntEnz:] synonym: "C22H36N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1/f/h24-25,35-36,38,40H,23H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00798 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15508 name: gamma-linolenoyl-CoA alt_id: CHEBI:24198 alt_id: CHEBI:12405 alt_id: CHEBI:10574 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]-coenzyme A" RELATED [ChEBI:] synonym: "gamma-linolenoyl-CoA" EXACT [IntEnz:] synonym: "gamma-Linolenoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C39H64N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03035 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15523 name: geranoyl-CoA alt_id: CHEBI:5330 alt_id: CHEBI:24222 alt_id: CHEBI:14298 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2E)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Geranoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "geranoyl-CoA" EXACT [IntEnz:] synonym: "C31H50N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01920 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:24311 name: glutaconyl-1-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24333 name: glutaryl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24544 name: hexadecanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:24549 name: hexadecenoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:27540 name: hexanoyl-CoA alt_id: CHEBI:43306 alt_id: CHEBI:5703 alt_id: CHEBI:24575 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-hexanoate" RELATED [ChemIDplus:] synonym: "Hexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Hexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "hexanoyl-CoA" EXACT [ChEBI:] synonym: "C27H46N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5060-32-2 "CAS Registry Number" xref: Beilstein:78347 "Beilstein Registry Number" xref: KEGG COMPOUND:C05270 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27648 name: 3-oxohexanoyl-CoA alt_id: CHEBI:20172 alt_id: CHEBI:1641 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ketohexanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Coenzyme A, S-(3-oxohexanoate)" RELATED [ChemIDplus:] synonym: "3-Ketohexanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3-Oxohexanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H44N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] xref: ChemIDplus:19774-86-8 "CAS Registry Number" xref: KEGG COMPOUND:19774-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C05269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27540 relationship: has_functional_parent CHEBI:28422 [Term] id: CHEBI:20052 name: 3-hydroxy-5-oxohexanoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-5-oxohexanoyl-CoA" EXACT [UM-BBD:] synonym: "C27H44N7O19P3S" RELATED FORMULA [UM-BBD:] synonym: "CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1/f/h29-30,42-43,45,47H,28H2" RELATED InChI [ChEBI:] xref: ChEBI:c0029 "UM-BBD compID" relationship: has_functional_parent CHEBI:27540 relationship: has_functional_parent CHEBI:37032 [Term] id: CHEBI:34528 name: adipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxypentanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Adipyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C27H44N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14143 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 relationship: has_functional_parent CHEBI:27540 [Term] id: CHEBI:49179 name: cis-3,4-didehydroadipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3,4-dehydroadipyl-CoA" RELATED [ChEBI:] synonym: "cis-3,4-dehydroadipyl-CoA" RELATED [IntEnz:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:34528 [Term] id: CHEBI:49180 name: cis-3,4-didehydroadipoyl-CoA semialdehyde synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dehydroadipyl-CoA semialdehyde" RELATED [ChEBI:] synonym: "3,4-dehydroadipyl-CoA semialdehyde" RELATED [IntEnz:] synonym: "C27H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:34528 [Term] id: CHEBI:49295 name: trans-2,3-didehydroadipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3,4-dehydroadipyl-CoA" RELATED [ChEBI:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1/f/h29-30,36,42-43,45,47H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:34528 [Term] id: CHEBI:49303 name: 2-hydroxyadipoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-2-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyadipyl-CoA" RELATED [ChEBI:] synonym: "C27H44N7O20P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1/f/h29-30,37,43-44,46,48H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:34528 [Term] id: CHEBI:49304 name: 2-hydroxyadipoyl-CoA lactone synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyadipyl-CoA lactone" RELATED [ChEBI:] synonym: "C27H42N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC4CCC(=O)O4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:34528 [Term] id: CHEBI:15528 name: itaconyl-CoA alt_id: CHEBI:14485 alt_id: CHEBI:6075 alt_id: CHEBI:24934 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "itaconyl-CoA" EXACT [IntEnz:] synonym: "Itaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39,41-42,44,46H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00531 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:21263 name: L-cysteine coenzyme A disulfide is_a: CHEBI:15346 [Term] id: CHEBI:27855 name: L-erythro-3-methylmalyl-CoA alt_id: CHEBI:6330 alt_id: CHEBI:21284 synonym: "C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1/f/h28-29,39,42-43,45,47H,27H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15529 name: lactoyl-CoA alt_id: CHEBI:14499 alt_id: CHEBI:6356 alt_id: CHEBI:25008 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "lactoyl-CoA" EXACT [IntEnz:] synonym: "Lactoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H40N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1/f/h26-27,38-39,41,43H,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00827 "KEGG COMPOUND" xref: ChEBI:c0151 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15521 name: lauroyl-CoA alt_id: CHEBI:14188 alt_id: CHEBI:25014 alt_id: CHEBI:14501 alt_id: CHEBI:6392 alt_id: CHEBI:41874 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-dodecanoate" RELATED [ChemIDplus:] synonym: "Lauroyl-coenzyme A" RELATED [ChemIDplus:] synonym: "dodecanoyl-CoA" RELATED [IntEnz:] synonym: "lauroyl-CoA" EXACT [IntEnz:] synonym: "Dodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Lauroyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Lauroyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C33H58N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: ChemIDplus:6244-92-4 "CAS Registry Number" xref: ChEBI:c0567 "UM-BBD compID" xref: KEGG COMPOUND:6244-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C01832 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30805 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27868 name: 3-oxolauroyl-CoA alt_id: CHEBI:1636 alt_id: CHEBI:20169 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxododecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3-Oxododecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H56N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,47-48,50,52H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05263 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18037 relationship: has_functional_parent CHEBI:15521 [Term] id: CHEBI:27668 name: (S)-3-hydroxylauroyl-CoA alt_id: CHEBI:18751 alt_id: CHEBI:396 synonym: "(S)-3-hydroxydodecanoyl-coenzyme A" RELATED [ChEBI:] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxydodecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H58N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1/f/h35-36,47-48,50,52H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05262 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15521 relationship: has_functional_parent CHEBI:36210 [Term] id: CHEBI:15530 name: linoleoyl-CoA alt_id: CHEBI:14516 alt_id: CHEBI:6480 alt_id: CHEBI:25049 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "linoleoyl-CoA" EXACT [IntEnz:] synonym: "(9Z,12Z)-Octadecadienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Linoleoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C39H66N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02050 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28334 name: malonamoyl-CoA alt_id: CHEBI:25129 alt_id: CHEBI:6659 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-amino-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonamoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C24H39N8O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1/f/h27-28,39-40,42,44H,25-26H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06625 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27969 name: mesaconyl-CoA alt_id: CHEBI:25201 alt_id: CHEBI:6774 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Mesaconyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,35,41-42,44,46H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06028 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27770 name: nonanoyl-CoA alt_id: CHEBI:7617 alt_id: CHEBI:25581 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-nonanoate" RELATED [ChEBI:] synonym: "Nonanoyl-coa" EXACT [ChemIDplus:] synonym: "Nonanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "Nonanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C30H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1/f/h32-33,43-44,46,48H,31H2" RELATED InChI [ChEBI:] xref: ChemIDplus:17331-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C01942 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29019 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15534 name: oleoyl-CoA alt_id: CHEBI:7743 alt_id: CHEBI:25668 alt_id: CHEBI:14685 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "S-Oleoylcoenzyme A" RELATED [ChemIDplus:] synonym: "Oleoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "oleoyl-CoA" EXACT [IntEnz:] synonym: "C39H68N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00510 "KEGG COMPOUND" xref: ChemIDplus:1716-06-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15535 name: oxalyl-CoA alt_id: CHEBI:7817 alt_id: CHEBI:14707 alt_id: CHEBI:25738 alt_id: CHEBI:49814 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalyl-CoA" EXACT [KEGG COMPOUND:] synonym: "oxalyl-CoA" EXACT [IntEnz:] synonym: "C23H36N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1/f/h25-26,35,38-39,41,43H,24H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00313 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27962 name: pent-2-enoyl-CoA alt_id: CHEBI:7970 alt_id: CHEBI:25870 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pent-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl}dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pent-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02451 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:25894 name: pentanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:37002 name: perillyl-CoA alt_id: CHEBI:25937 alt_id: CHEBI:29662 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Perillyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] xref: ChEBI:c0677 "UM-BBD compID" xref: KEGG COMPOUND:C11929 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 relationship: has_functional_parent CHEBI:36999 [Term] id: CHEBI:28964 name: phenoxyacetyl-CoA alt_id: CHEBI:8076 alt_id: CHEBI:25971 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenoxyacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenoxyacetyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:25981 name: phenylacetyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26114 name: phytanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26132 name: pimeloyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:26296 name: propanoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:20081 name: 3-hydroxypropionyl-CoAs is_a: CHEBI:26296 [Term] id: CHEBI:28673 name: 3-Oxopropionyl-CoA alt_id: CHEBI:20181 alt_id: CHEBI:1652 is_a: CHEBI:26296 [Term] id: CHEBI:25336 name: methylpropanoyl-CoAs is_a: CHEBI:26296 [Term] id: CHEBI:15481 name: 3-hydroxy-2-methylpropanoyl-CoA alt_id: CHEBI:11806 alt_id: CHEBI:1517 alt_id: CHEBI:20036 synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylpropanoyl-CoA" EXACT [IntEnz:] synonym: "3-Hydroxy-2-methylpropanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxy-2-methylpropionyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C25H42N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C2N=CN=C3N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19?,23-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04047 "KEGG COMPOUND" is_a: CHEBI:25336 [Term] id: CHEBI:25136 name: malonyl-CoAs is_a: CHEBI:25336 [Term] id: CHEBI:25320 name: methylmalonyl-CoAs is_a: CHEBI:25136 [Term] id: CHEBI:16625 name: methylmalonyl-CoA alt_id: CHEBI:6882 alt_id: CHEBI:19683 alt_id: CHEBI:14604 synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylmalonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "Methylmalonyl coemzyme A" RELATED [KEGG COMPOUND:] synonym: "Methylmalonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "2-methyl-3-oxopropanoyl-CoAs" RELATED [ChEBI:] synonym: "2-methylmalonyl-CoA" RELATED [ChEBI:] synonym: "methylmalonyl coenzyme A" RELATED [ChEBI:] synonym: "methylmalonyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:1264-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C02557 "KEGG COMPOUND" is_a: CHEBI:25320 [Term] id: CHEBI:26302 name: propenoyl-CoAs is_a: CHEBI:15346 [Term] id: CHEBI:15520 name: cyclohexa-1,5-diene-1-carbonyl-CoA alt_id: CHEBI:14048 alt_id: CHEBI:23460 alt_id: CHEBI:8938 alt_id: CHEBI:22023 alt_id: CHEBI:14049 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohex-1,5-diene-1-carboxyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-diene-1-carbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-dienecarbonyl-CoA" RELATED [UM-BBD:] synonym: "cyclohex-1,5-dienecarboxyl-CoA" RELATED [UM-BBD:] synonym: "cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [IntEnz:] synonym: "Cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Cyclohexa-1,5-dienecarbonyl-CoA" RELATED [KEGG COMPOUND:] synonym: "S-1,5-Cyclohexadiene-1-carboxylate coenzymeA" RELATED [KEGG COMPOUND:] synonym: "cyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "cyclohexa-1,5-dienecarbonyl-CoA" RELATED [IntEnz:] synonym: "C28H42N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2" RELATED InChI [ChEBI:] xref: ChEBI:c0212 "UM-BBD compID" xref: KEGG COMPOUND:148471-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C06322 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49262 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:49261 name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohex-1,5-diene-1-carboxyl-CoA" RELATED [ChEBI:] synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA" RELATED [ChEBI:] synonym: "C28H42N7O18P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CC(O)CC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15520 [Term] id: CHEBI:15540 name: sinapoyl-CoA alt_id: CHEBI:15087 alt_id: CHEBI:9155 alt_id: CHEBI:26686 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA" RELATED [ChEBI:] synonym: "sinapoyl-CoA" EXACT [IntEnz:] synonym: "Sinapoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C32H46N7O20P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1/f/h34-35,46-47,49,51H,33H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00411 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15541 name: stearoyl-CoA alt_id: CHEBI:9256 alt_id: CHEBI:15107 alt_id: CHEBI:26754 synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Stearoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "Stearyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Stearyl-CoA" RELATED [KEGG COMPOUND:] synonym: "stearoyl-CoA" EXACT [IntEnz:] synonym: "C39H70N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,52-53,55,57H,40H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:362-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00412 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15380 name: succinyl-CoA alt_id: CHEBI:45541 alt_id: CHEBI:9310 alt_id: CHEBI:10746 alt_id: CHEBI:26811 alt_id: CHEBI:15127 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzyme A, S-(hydrogen butanedioate)" RELATED [ChemIDplus:] synonym: "S-(Hydrogen succinyl)coenzyme A" RELATED [ChemIDplus:] synonym: "Succinyl-coenzyme A" RELATED [ChemIDplus:] synonym: "succinyl-CoA" EXACT [JCBN:] synonym: "SUCCINYL-COENZYME A" RELATED [MSDchem:] synonym: "Succinyl coenzyme A" RELATED [KEGG COMPOUND:] synonym: "Succinyl-CoA" EXACT [KEGG COMPOUND:] synonym: "succinyl-CoA" EXACT [IntEnz:] synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1/f/h27-28,34,40-41,43,45H,26H2" RELATED InChI [ChEBI:] xref: ChemIDplus:604-98-8 "CAS Registry Number" xref: MSDchem:SCA "MSDchem" xref: KEGG COMPOUND:604-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00091 "KEGG COMPOUND" xref: ChEBI:c0344 "UM-BBD compID" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:26899 name: tetradecanoyls-CoA is_a: CHEBI:15346 [Term] id: CHEBI:26900 name: tetradecenoyl-CoA relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:15542 name: thiophene-2-carbonyl-CoA alt_id: CHEBI:15238 alt_id: CHEBI:9562 alt_id: CHEBI:26972 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-carbonyl-CoA" EXACT [IntEnz:] synonym: "Thiophene-2-carbonyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C26H38N7O17P3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4cccs4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,39-40,42,44H,27H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07347 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27009 name: tinapoyl-CoA is_a: CHEBI:15346 [Term] id: CHEBI:28387 name: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA alt_id: CHEBI:27030 alt_id: CHEBI:10697 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,cis-2,6-laurodienoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans,cis-Lauro-2,6-dienoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C33H54N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05279 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37212 relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:28706 name: trans-hex-2-enoyl-CoA alt_id: CHEBI:27076 alt_id: CHEBI:10726 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-hexenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-Hexenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Hex-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C27H44N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05271 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:27537 name: trans-oct-2-enoyl-CoA alt_id: CHEBI:27078 alt_id: CHEBI:10732 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-octenoyl-coenzyme A" RELATED [ChEBI:] synonym: "(2E)-Octenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "trans-Oct-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C29H48N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05276 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15346 [Term] id: CHEBI:48584 name: ADP-ribose 1''-phosphate synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h25-26,28,30H,16H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:48582 name: ADP-ribose 1'',2''-cyclic phosphate synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@@H]5OP(O)(=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h24,26,28H,16H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:16960 name: 5-deoxy-D-ribofuranos-5-yl-ADP alt_id: CHEBI:32889 alt_id: CHEBI:20850 alt_id: CHEBI:13231 alt_id: CHEBI:2351 synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" RELATED [ChemIDplus:] synonym: "(Rib5)ppA" RELATED [ChEBI:] synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" RELATED [ChemIDplus:] synonym: "A5'pp5Rib" RELATED [ChEBI:] synonym: "ADP ribose" RELATED [ChemIDplus:] synonym: "ADP-Rib" RELATED [ChEBI:] synonym: "ADPribose" RELATED [ChEBI:] synonym: "AdoPPRib" RELATED [ChEBI:] synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-diphosphoribose" RELATED [ChemIDplus:] synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" RELATED [ChemIDplus:] synonym: "adenosine diphosphate ribose" RELATED [ChemIDplus:] synonym: "ribose adenosinediphosphate" RELATED [DrugBank:] synonym: "ADP-riboses" RELATED [ChEBI:] synonym: "ADP-ribose" RELATED [IntEnz:] synonym: "ADPribose" RELATED [KEGG COMPOUND:] synonym: "C15H23N5O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] xref: ChemIDplus:20762-30-5 "CAS Registry Number" xref: Beilstein:1236193 "Beilstein Registry Number" xref: KEGG COMPOUND:C00301 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:21924 name: O-(ADP-ribosyl)-L-serine is_a: CHEBI:26649 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:21832 name: N(4)-(ADP-ribosyl)-L-asparagine is_a: CHEBI:22654 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:22020 name: S-(ADP-ribosyl)-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:21315 name: L-glutamyl-5-poly(ADP-ribose) is_a: CHEBI:24315 relationship: has_functional_parent CHEBI:16960 [Term] id: CHEBI:40752 name: 5-deoxy-beta-D-ribos-5-yl-ADP synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] is_a: CHEBI:16960 [Term] id: CHEBI:40688 name: 5'-O-[(\{[2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato\}oxy)phosphinato]adenosine is_a: CHEBI:48652 relationship: has_functional_parent CHEBI:16761 [Term] id: CHEBI:40454 name: [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP synonym: "5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE" RELATED [MSDchem:] synonym: "adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol" RELATED [ChEBI:] synonym: "C15H24N6O12P2" RELATED FORMULA [MSDchem:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1/f/h26,28H,16H2" RELATED InChI [ChEBI:] xref: Beilstein:7260839 "Beilstein Registry Number" xref: MSDchem:A1R "MSDchem" is_a: CHEBI:37038 is_a: CHEBI:46776 [Term] id: CHEBI:26437 name: pyrimidine nucleoside diphosphates is_a: CHEBI:16862 [Term] id: CHEBI:26442 name: pyrimidine ribonucleoside diphosphates is_a: CHEBI:26437 is_a: CHEBI:17668 [Term] id: CHEBI:37039 name: pyrimidine ribonucleoside 5'-diphosphates is_a: CHEBI:26442 is_a: CHEBI:26446 is_a: CHEBI:37075 [Term] id: CHEBI:17239 name: CDP alt_id: CHEBI:3260 alt_id: CHEBI:41451 alt_id: CHEBI:23519 alt_id: CHEBI:13254 synonym: "5'-CDP" RELATED [ChemIDplus:] synonym: "Cytidine 5'-diphosphoric acid" RELATED [ChemIDplus:] synonym: "Cytidine 5'-pyrophosphate" RELATED [ChemIDplus:] synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP" EXACT [KEGG COMPOUND:] synonym: "Cytidine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "CYTIDINE-5'-DIPHOSPHATE" RELATED [MSDchem:] synonym: "C9H15N3O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:63-38-7 "CAS Registry Number" xref: KEGG COMPOUND:63-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00112 "KEGG COMPOUND" xref: MSDchem:CDF "MSDchem" is_a: CHEBI:37039 is_a: CHEBI:23521 [Term] id: CHEBI:17659 name: UDP alt_id: CHEBI:27230 alt_id: CHEBI:9802 alt_id: CHEBI:13445 synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "UDP" EXACT [KEGG COMPOUND:] synonym: "Uridine 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H14N2O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:58-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C00015 "KEGG COMPOUND" is_a: CHEBI:27232 is_a: CHEBI:37039 [Term] id: CHEBI:17668 name: ribonucleoside diphosphates alt_id: CHEBI:15046 alt_id: CHEBI:26557 alt_id: CHEBI:8845 synonym: "ribonucleoside diphosphate" RELATED [IntEnz:] synonym: "Ribonucleoside diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03723 "KEGG COMPOUND" is_a: CHEBI:16862 [Term] id: CHEBI:17326 name: nucleoside triphosphates alt_id: CHEBI:7655 alt_id: CHEBI:14677 alt_id: CHEBI:7442 alt_id: CHEBI:25610 alt_id: CHEBI:13411 synonym: "Nucleoside triphosphate" RELATED [KEGG COMPOUND:] synonym: "NTP" RELATED [KEGG COMPOUND:] synonym: "NTP" RELATED [IntEnz:] xref: KEGG COMPOUND:C00201 "KEGG COMPOUND" is_a: CHEBI:25608 [Term] id: CHEBI:16516 name: 2'-deoxyribonucleoside triphosphates alt_id: CHEBI:839 alt_id: CHEBI:11397 alt_id: CHEBI:19258 synonym: "2'-Deoxyribonucleoside triphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxyribonucleoside triphosphate" RELATED [IntEnz:] synonym: "C5H12O12P3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04283 "KEGG COMPOUND" is_a: CHEBI:17326 [Term] id: CHEBI:26435 name: pyrimidine deoxyribonucleoside triphosphates is_a: CHEBI:26439 is_a: CHEBI:16516 [Term] id: CHEBI:37043 name: pyrimidine 2'-deoxyribonucleoside 5'-triphosphates is_a: CHEBI:26435 is_a: CHEBI:26436 is_a: CHEBI:16381 [Term] id: CHEBI:17625 name: dUTP alt_id: CHEBI:10533 alt_id: CHEBI:19264 alt_id: CHEBI:14095 synonym: "2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxyuridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "dUTP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyuridine 5'-triphosphate" RELATED [ChEBI:] synonym: "deoxyuridine triphosphate" RELATED [ChEBI:] synonym: "dUTP" EXACT [IntEnz:] synonym: "C9H15N2O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00460 "KEGG COMPOUND" is_a: CHEBI:37043 is_a: CHEBI:23641 [Term] id: CHEBI:16311 name: dCTP alt_id: CHEBI:10494 alt_id: CHEBI:14072 alt_id: CHEBI:19243 synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxycytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dCTP" EXACT [KEGG COMPOUND:] synonym: "dCTP" EXACT [IntEnz:] synonym: "C9H16N3O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2056-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00458 "KEGG COMPOUND" is_a: CHEBI:37092 is_a: CHEBI:37043 [Term] id: CHEBI:836 name: 2'-deoxy-5-hydroxymethyl-CTP synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate" RELATED [ChEBI:] synonym: "C10H18N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11039 "KEGG COMPOUND" is_a: CHEBI:37043 relationship: has_functional_parent CHEBI:17677 [Term] id: CHEBI:26389 name: purine deoxyribonucleoside triphosphates is_a: CHEBI:26393 is_a: CHEBI:16516 [Term] id: CHEBI:37042 name: purine 2'-deoxyribonucleoside 5'-triphosphates is_a: CHEBI:26389 is_a: CHEBI:26390 is_a: CHEBI:16381 [Term] id: CHEBI:16284 name: dATP alt_id: CHEBI:14069 alt_id: CHEBI:42290 alt_id: CHEBI:19238 alt_id: CHEBI:10491 synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dATP" EXACT [IntEnz:] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dATP" EXACT [KEGG COMPOUND:] synonym: "C10H16N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20,22H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1927-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C00131 "KEGG COMPOUND" is_a: CHEBI:37042 is_a: CHEBI:19237 [Term] id: CHEBI:16497 name: dGTP alt_id: CHEBI:14076 alt_id: CHEBI:10497 alt_id: CHEBI:19247 synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dGTP" EXACT [IntEnz:] synonym: "2'-Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Deoxyguanosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "dGTP" EXACT [KEGG COMPOUND:] synonym: "2'-deoxyguanosine 5'-triphosphate" RELATED [ChEBI:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CN2[C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2564-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C00286 "KEGG COMPOUND" is_a: CHEBI:37042 is_a: CHEBI:23625 [Term] id: CHEBI:28807 name: dITP alt_id: CHEBI:10499 alt_id: CHEBI:19251 is_a: CHEBI:37042 is_a: CHEBI:23630 [Term] id: CHEBI:17972 name: ribonucleoside triphosphates alt_id: CHEBI:26559 alt_id: CHEBI:15047 alt_id: CHEBI:8846 synonym: "ribonucleoside triphosphate" RELATED [IntEnz:] synonym: "Ribonucleoside triphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03802 "KEGG COMPOUND" is_a: CHEBI:17326 [Term] id: CHEBI:26398 name: purine ribonucleoside triphosphates is_a: CHEBI:26393 is_a: CHEBI:17972 [Term] id: CHEBI:37045 name: purine ribonucleoside 5'-triphosphates is_a: CHEBI:26398 is_a: CHEBI:26400 is_a: CHEBI:37076 [Term] id: CHEBI:27529 name: P(1),P(2)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:7873 alt_id: CHEBI:21996 is_a: CHEBI:37096 is_a: CHEBI:37045 [Term] id: CHEBI:27775 name: P(1),P(3)-bis(5'-adenosyl) triphosphate alt_id: CHEBI:21997 alt_id: CHEBI:12728 alt_id: CHEBI:7874 synonym: "P(1),P(3)-bis(5'-adenosyl) trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "A(5')p3(5')A" RELATED [CBN:] synonym: "Adenosine(3)triphosphate adenosine" RELATED [ChemIDplus:] synonym: "Ap3A" RELATED [ChemIDplus:] synonym: "Diadenosine triphosphate" RELATED [ChemIDplus:] synonym: "adenosine(5')triphospho(5')adenosine" RELATED [CBN:] synonym: "P(1),P(3)-bis(5'-adenosyl) triphosphate" RELATED [IntEnz:] synonym: "ApppA" RELATED [KEGG COMPOUND:] synonym: "P1,P3-Bis(5'-adenosyl) triphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H27N10O16P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6=C5N=CN=C6N)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:56432-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C06197 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37045 [Term] id: CHEBI:16039 name: ITP alt_id: CHEBI:13374 alt_id: CHEBI:5851 alt_id: CHEBI:19272 synonym: "inosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ITP" EXACT [IntEnz:] synonym: "ITP" EXACT [KEGG COMPOUND:] synonym: "Inosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine triphosphate" RELATED [KEGG COMPOUND:] synonym: "Inosine tripolyphosphate" RELATED [KEGG COMPOUND:] synonym: "2'-inosine-5'-triphosphate" RELATED [ChEBI:] synonym: "C10H15N4O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N2C=NC3=C2N=CNC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:132-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00081 "KEGG COMPOUND" is_a: CHEBI:37045 is_a: CHEBI:24843 [Term] id: CHEBI:17851 name: m(7)G(5')pppAm alt_id: CHEBI:25101 alt_id: CHEBI:14545 alt_id: CHEBI:10591 is_a: CHEBI:37045 [Term] id: CHEBI:27746 name: m(7)G(5')pppAn alt_id: CHEBI:10592 alt_id: CHEBI:25102 is_a: CHEBI:37045 [Term] id: CHEBI:28166 name: m(7)G(5')pppGn alt_id: CHEBI:10593 alt_id: CHEBI:25103 is_a: CHEBI:37045 [Term] id: CHEBI:15422 name: ATP alt_id: CHEBI:22249 alt_id: CHEBI:10841 alt_id: CHEBI:40938 alt_id: CHEBI:2359 alt_id: CHEBI:13236 alt_id: CHEBI:10789 synonym: "Adenosine triphosphate" RELATED [ChemIDplus:] synonym: "H4atp" RELATED [IUPAC:] synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "ATP" EXACT [KEGG COMPOUND:] synonym: "Adenosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23H,11H2" RELATED InChI [ChEBI:] xref: Gmelin:34857 "Gmelin Registry Number" xref: ChemIDplus:56-65-5 "CAS Registry Number" xref: Beilstein:73010 "Beilstein Registry Number" xref: MSDchem:ATP "MSDchem" xref: KEGG COMPOUND:56-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C00002 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37045 relationship: is_conjugate_acid_of CHEBI:30616 [Term] id: CHEBI:27782 name: 3'-dehydro-ATP alt_id: CHEBI:1350 alt_id: CHEBI:19853 relationship: has_functional_parent CHEBI:15422 [Term] id: CHEBI:27575 name: adenosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:34527 alt_id: CHEBI:2476 alt_id: CHEBI:40964 alt_id: CHEBI:40663 alt_id: CHEBI:22243 synonym: "(gamma-S)ATP" RELATED [ChemIDplus:] synonym: "5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "ATP-gammaS" RELATED [ChEBI:] synonym: "Adenosine 5'-(3-thio)triphosphate" RELATED [ChemIDplus:] synonym: "Adenosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "gamma-Thio-ATP" RELATED [ChemIDplus:] synonym: "ATP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5-O-(3-thiotriphophate)" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-(gamma-thio)triphosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" RELATED [MSDchem:] synonym: "C10H16N5O12P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1/f/h18,20,22-23H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:35094-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C04380 "KEGG COMPOUND" xref: MSDchem:ATG "MSDchem" xref: MSDchem:AGS "MSDchem" relationship: has_functional_parent CHEBI:15422 is_a: CHEBI:37413 [Term] id: CHEBI:50104 name: TNP-ATP synonym: "2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)-ATP" RELATED [ChEBI:] synonym: "2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate" RELATED [ChEBI:] synonym: "C16H17N8O19P3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]4OC5(O[C@@H]34)C(C=C(C=C5N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1/f/h31-32,34,36H,17H2" RELATED InChI [ChEBI:] xref: Beilstein:9747873 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15422 relationship: has_functional_parent CHEBI:46149 relationship: is_conjugate_acid_of CHEBI:50105 [Term] id: CHEBI:26444 name: pyrimidine ribonucleoside triphosphates is_a: CHEBI:26439 is_a: CHEBI:17972 [Term] id: CHEBI:37044 name: pyrimidine ribonucleoside 5'-triphosphates is_a: CHEBI:26444 is_a: CHEBI:26446 is_a: CHEBI:37076 [Term] id: CHEBI:17677 name: CTP alt_id: CHEBI:41675 alt_id: CHEBI:13286 alt_id: CHEBI:23522 alt_id: CHEBI:3285 synonym: "5'-CTP" RELATED [ChemIDplus:] synonym: "H4ctp" RELATED [ChEBI:] synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "CTP" EXACT [KEGG COMPOUND:] synonym: "Cytidine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Cytidine triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H16N3O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19,21H,10H2" RELATED InChI [ChEBI:] xref: Beilstein:71190 "Beilstein Registry Number" xref: Gmelin:723598 "Gmelin Registry Number" xref: MSDchem:CTP "MSDchem" xref: ChemIDplus:65-47-4 "CAS Registry Number" xref: KEGG COMPOUND:65-47-4 "CAS Registry Number" xref: KEGG COMPOUND:C00063 "KEGG COMPOUND" is_a: CHEBI:37044 relationship: is_conjugate_acid_of CHEBI:37563 is_a: CHEBI:23521 [Term] id: CHEBI:15713 name: UTP alt_id: CHEBI:9850 alt_id: CHEBI:13510 alt_id: CHEBI:27233 synonym: "5'-UTP" RELATED [ChemIDplus:] synonym: "H4utp" RELATED [ChEBI:] synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "UTP" EXACT [KEGG COMPOUND:] synonym: "Uridine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "Uridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "C9H15N2O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H" RELATED InChI [ChEBI:] xref: Gmelin:307896 "Gmelin Registry Number" xref: Beilstein:71520 "Beilstein Registry Number" xref: KEGG COMPOUND:63-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C00075 "KEGG COMPOUND" xref: ChemIDplus:63-39-8 "CAS Registry Number" is_a: CHEBI:37044 is_a: CHEBI:27232 relationship: is_conjugate_acid_of CHEBI:46398 [Term] id: CHEBI:27985 name: formamidopyrimidine nucleoside triphosphate alt_id: CHEBI:24080 alt_id: CHEBI:5144 is_a: CHEBI:37044 [Term] id: CHEBI:26393 name: purine nucleoside triphosphates is_a: CHEBI:17326 [Term] id: CHEBI:26439 name: pyrimidine nucleoside triphosphates is_a: CHEBI:17326 [Term] id: CHEBI:36976 name: nucleotides is_a: CHEBI:25608 [Term] id: CHEBI:26971 name: thionucleotides is_a: CHEBI:36976 [Term] id: CHEBI:26395 name: purine nucleotides is_a: CHEBI:36976 is_a: CHEBI:26401 [Term] id: CHEBI:26390 name: purine 2'-deoxyribonucleotides is_a: CHEBI:26395 is_a: CHEBI:19260 [Term] id: CHEBI:37065 name: purine 2'-deoxyribonucleoside 5'-tetraphosphates is_a: CHEBI:37064 is_a: CHEBI:26390 is_a: CHEBI:37073 [Term] id: CHEBI:26400 name: purine ribonucleotides is_a: CHEBI:26395 is_a: CHEBI:26561 [Term] id: CHEBI:37067 name: purine ribonucleoside 5'-tetraphosphates is_a: CHEBI:37063 is_a: CHEBI:26400 is_a: CHEBI:37077 [Term] id: CHEBI:18334 name: adenosine 5'-(pentahydrogen tetraphosphate) alt_id: CHEBI:22248 alt_id: CHEBI:2478 alt_id: CHEBI:13738 synonym: "adenosine 5'-(pentahydrogen tetraphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "Adenosine tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "adenosine 5'-tetraphosphate" RELATED [IntEnz:] synonym: "C10H17N5O16P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03483 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37067 [Term] id: CHEBI:17422 name: P(1),P(4)-bis(5'-adenosyl) tetraphosphate alt_id: CHEBI:12726 alt_id: CHEBI:21998 alt_id: CHEBI:12729 alt_id: CHEBI:7875 synonym: "(ppA)2" RELATED [CBN:] synonym: "A(5')p4(5')A" RELATED [CBN:] synonym: "adenosine(5')tetraphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(5'-adenylyl) diphosphate" RELATED [CBN:] synonym: "AppppA" RELATED [KEGG COMPOUND:] synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H28N10O19P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6=C5N=CN=C6N)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01260 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:37067 [Term] id: CHEBI:15883 name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate alt_id: CHEBI:12727 alt_id: CHEBI:12730 alt_id: CHEBI:7876 alt_id: CHEBI:21999 synonym: "(ppG)2" RELATED [CBN:] synonym: "P(1),P(4)-bis(5'-guanosyl) tetrahydrogen tetraphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diguanosine tetraphosphate" RELATED [ChemIDplus:] synonym: "G(5')p4(5')G" RELATED [CBN:] synonym: "GP4G" RELATED [ChemIDplus:] synonym: "bis(guanylyl) diphosphate" RELATED [CBN:] synonym: "guanosine(5')tetraphospho(5')guanosine" RELATED [CBN:] synonym: "Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "GppppG" RELATED [KEGG COMPOUND:] synonym: "P1,P4-Bis(5'-guanosyl) tetraphosphate" RELATED [KEGG COMPOUND:] synonym: "P1,P4-bis(5'-guanosyl) tetraphosphate" RELATED [ChEBI:] synonym: "C20H28N10O21P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CN2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6=C5N=C(N)NC6=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,37,39,41,43H,21-22H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4130-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C01261 "KEGG COMPOUND" is_a: CHEBI:37121 is_a: CHEBI:37067 [Term] id: CHEBI:28505 name: inosine 5'-tetraphosphate alt_id: CHEBI:24842 alt_id: CHEBI:5928 is_a: CHEBI:37067 is_a: CHEBI:24843 [Term] id: CHEBI:28400 name: P(1),P(4)-bis(5'-xanthosyl) tetraphosphate alt_id: CHEBI:22001 alt_id: CHEBI:7878 is_a: CHEBI:37067 is_a: CHEBI:27329 [Term] id: CHEBI:26441 name: pyrimidine nucleotides is_a: CHEBI:36976 is_a: CHEBI:39447 [Term] id: CHEBI:26436 name: pyrimidine 2'-deoxyribonucleotides is_a: CHEBI:26441 is_a: CHEBI:19260 [Term] id: CHEBI:37069 name: pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates is_a: CHEBI:37061 is_a: CHEBI:26436 is_a: CHEBI:37073 [Term] id: CHEBI:26446 name: pyrimidine ribonucleotides is_a: CHEBI:26441 is_a: CHEBI:26561 [Term] id: CHEBI:37068 name: pyrimidine ribonucleoside 5'-tetraphosphates is_a: CHEBI:37062 is_a: CHEBI:26446 is_a: CHEBI:37077 [Term] id: CHEBI:27791 name: P(1),P(4)-bis(uridin-5'-yl) tetraphosphate alt_id: CHEBI:7877 alt_id: CHEBI:22000 is_a: CHEBI:37068 is_a: CHEBI:27232 [Term] id: CHEBI:26561 name: ribonucleotides is_a: CHEBI:36976 is_a: CHEBI:26562 [Term] id: CHEBI:24367 name: glycinamide ribonucleotides is_a: CHEBI:26561 [Term] id: CHEBI:18272 name: N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:12635 alt_id: CHEBI:1982 alt_id: CHEBI:20498 synonym: "N-(N-formylglycyl)-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide" EXACT [IntEnz:] synonym: "5'-Phosphoribosyl-N-formylglycinamide" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-GAR" RELATED [KEGG COMPOUND:] synonym: "N-Formylglycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "C8H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1/f/h9-10,15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04376 "KEGG COMPOUND" is_a: CHEBI:24367 [Term] id: CHEBI:37013 name: ribonucleoside 3'-phosphates is_a: CHEBI:16492 is_a: CHEBI:26561 [Term] id: CHEBI:37015 name: ribonucleoside 5'-phosphates is_a: CHEBI:16701 is_a: CHEBI:26561 [Term] id: CHEBI:37075 name: ribonucleoside 5'-diphosphates is_a: CHEBI:37015 [Term] id: CHEBI:37076 name: ribonucleoside 5'-triphosphates is_a: CHEBI:37015 [Term] id: CHEBI:37077 name: ribonucleoside 5'-tetraphosphates is_a: CHEBI:37015 [Term] id: CHEBI:36980 name: pyridine nucleotides is_a: CHEBI:36976 is_a: CHEBI:26421 [Term] id: CHEBI:25534 name: nicotinic acid nucleotides is_a: CHEBI:36980 [Term] id: CHEBI:37008 name: nicotinic acid mononucleotides is_a: CHEBI:25534 [Term] id: CHEBI:15763 name: nicotinic acid D-ribonucleotide alt_id: CHEBI:7561 alt_id: CHEBI:14651 alt_id: CHEBI:14652 alt_id: CHEBI:25532 synonym: "3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinate ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinic acid ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinate D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-nicotinate D-ribonucleotide" RELATED [ChEBI:] synonym: "C11H15NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[N+]2=CC=CC(=C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01185 "KEGG COMPOUND" is_a: CHEBI:37008 [Term] id: CHEBI:37584 name: nicotinic acid dinucleotides is_a: CHEBI:25534 is_a: CHEBI:47885 [Term] id: CHEBI:31906 name: nicotinic acid adenine dinucleotide phosphate is_a: CHEBI:37584 [Term] id: CHEBI:18304 name: deamido-NAD(+) alt_id: CHEBI:14103 alt_id: CHEBI:23567 alt_id: CHEBI:14104 alt_id: CHEBI:4340 synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "Deamido-NAD" RELATED [KEGG COMPOUND:] synonym: "Deamido-NAD+" RELATED [KEGG COMPOUND:] synonym: "Deamino-NAD+" RELATED [KEGG COMPOUND:] synonym: "C21H27N6O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1/fC21H27N6O15P2/h32,34,36H,22H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00857 "KEGG COMPOUND" is_a: CHEBI:37584 relationship: is_conjugate_acid_of CHEBI:14105 [Term] id: CHEBI:15846 name: NAD(+) alt_id: CHEBI:21901 alt_id: CHEBI:7422 alt_id: CHEBI:13394 synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "DPN" RELATED [KEGG COMPOUND:] synonym: "Diphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] synonym: "NAD" RELATED [KEGG COMPOUND:] synonym: "NAD+" RELATED [KEGG COMPOUND:] synonym: "Nadide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "C21H28N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:4120619 "Beilstein Registry Number" xref: Gmelin:544242 "Gmelin Registry Number" xref: COMe:MOL000026 "COMe" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: KEGG COMPOUND:53-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C00003 "KEGG COMPOUND" is_a: CHEBI:13390 is_a: CHEBI:13389 relationship: is_conjugate_acid_of CHEBI:44215 relationship: has_functional_parent CHEBI:18304 [Term] id: CHEBI:14105 name: deamido-NAD zwitterion synonym: "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N6O15P2" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1/f/h32,36H,22H2" RELATED InChI [ChEBI:] xref: Beilstein:3865990 "Beilstein Registry Number" is_a: CHEBI:37584 relationship: is_conjugate_base_of CHEBI:18304 [Term] id: CHEBI:44215 name: NAD zwitterion alt_id: CHEBI:44214 alt_id: CHEBI:13393 alt_id: CHEBI:44281 synonym: "NICOTINAMIDE-ADENINE-DINUCLEOTIDE" RELATED [MSDchem:] synonym: "DPN" RELATED [ChemIDplus:] synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "codehydrogenase I" RELATED [ChemIDplus:] synonym: "coenzyme I" RELATED [ChemIDplus:] synonym: "cozymase I" RELATED [ChemIDplus:] synonym: "diphosphopyridine nucleotide" RELATED [ChemIDplus:] synonym: "nadide" RELATED [ChemIDplus:] synonym: "C21H27N7O14P2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h36H,22-23H2" RELATED InChI [ChEBI:] xref: MSDchem:NAD "MSDchem" xref: ChemIDplus:3584133 "Beilstein Registry Number" xref: ChemIDplus:53-84-9 "CAS Registry Number" xref: Gmelin:684343 "Gmelin Registry Number" xref: MSDchem:NAH "MSDchem" relationship: has_functional_parent CHEBI:14105 is_a: CHEBI:13389 relationship: is_conjugate_base_of CHEBI:15846 [Term] id: CHEBI:25527 name: nicotinamide nucleotides is_a: CHEBI:36980 [Term] id: CHEBI:37006 name: nicotinamide mononucleotides is_a: CHEBI:25527 [Term] id: CHEBI:25528 name: nicotinamide ribonucleotides is_a: CHEBI:37006 [Term] id: CHEBI:16171 name: nicotinamide D-ribonucleotide alt_id: CHEBI:12397 alt_id: CHEBI:14646 alt_id: CHEBI:25522 alt_id: CHEBI:13409 alt_id: CHEBI:14647 alt_id: CHEBI:10433 alt_id: CHEBI:14648 alt_id: CHEBI:7557 alt_id: CHEBI:22850 alt_id: CHEBI:14649 synonym: "3-(aminocarbonyl)-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "NMN" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide D-ribonucleotide" EXACT [KEGG COMPOUND:] synonym: "Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide nucleotide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide D-ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide mononucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "C11H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=C[N+](=CC=C1)[C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1094-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00455 "KEGG COMPOUND" is_a: CHEBI:25528 [Term] id: CHEBI:37007 name: nicotinamide dinucleotides is_a: CHEBI:25527 is_a: CHEBI:47885 [Term] id: CHEBI:25524 name: NAD(P) def: "A coenzyme that may be NAD or NADP." [] is_a: CHEBI:37007 is_a: CHEBI:23354 [Term] id: CHEBI:25523 name: NADP def: "Abbreviation for nicotinamide-adenine dinucleotide phosphate when its oxidation state is unknown or unspecified." [] synonym: "nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] is_a: CHEBI:25524 [Term] id: CHEBI:18009 name: NADP(+) alt_id: CHEBI:21903 alt_id: CHEBI:13398 alt_id: CHEBI:7424 synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "beta-nicotinamide adenine dinucleotide phosphate" RELATED [ChEBI:] synonym: "NADP" RELATED [KEGG COMPOUND:] synonym: "NADP+" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "TPN" RELATED [KEGG COMPOUND:] synonym: "Triphosphopyridine nucleotide" RELATED [KEGG COMPOUND:] synonym: "beta-Nicotinamide adenine dinucleotide phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H29N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3645734 "Beilstein Registry Number" xref: COMe:MOL000029 "COMe" xref: KEGG COMPOUND:53-59-8 "CAS Registry Number" xref: KEGG COMPOUND:C00006 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:44409 is_a: CHEBI:13390 is_a: CHEBI:25523 [Term] id: CHEBI:16474 name: NADPH alt_id: CHEBI:21904 alt_id: CHEBI:44286 alt_id: CHEBI:7425 alt_id: CHEBI:13399 alt_id: CHEBI:13400 synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydronicotinamide-adenine dinucleotide phosphate" RELATED [ChemIDplus:] synonym: "reduced nicotinamide-adenine dinucleotide phosphate" RELATED [CBN:] synonym: "NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [MSDchem:] synonym: "NADPH" EXACT [KEGG COMPOUND:] synonym: "TPNH" RELATED [KEGG COMPOUND:] synonym: "NADPH" EXACT [IntEnz:] synonym: "C21H30N7O17P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2" RELATED InChI [ChEBI:] xref: Beilstein:77911 "Beilstein Registry Number" xref: COMe:MOL000028 "COMe" xref: ChemIDplus:53-57-6 "CAS Registry Number" xref: MSDchem:NDP "MSDchem" xref: KEGG COMPOUND:C00005 "KEGG COMPOUND" is_a: CHEBI:13392 is_a: CHEBI:25523 [Term] id: CHEBI:26915 name: tetrahydronicotinamide adenine dinucleotide phosphates relationship: has_functional_parent CHEBI:25523 [Term] id: CHEBI:28316 name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide 2'-phosphate alt_id: CHEBI:18610 alt_id: CHEBI:257 is_a: CHEBI:26915 [Term] id: CHEBI:44409 name: NADP zwitterion alt_id: CHEBI:44405 alt_id: CHEBI:13397 synonym: "NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" RELATED [MSDchem:] synonym: "2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "NAD phosphate" RELATED [ChemIDplus:] synonym: "NADP" RELATED [IntEnz:] synonym: "TPN" RELATED [ChemIDplus:] synonym: "codehydrase II" RELATED [ChemIDplus:] synonym: "codehydrogenase II" RELATED [ChemIDplus:] synonym: "coenzyme II" RELATED [ChemIDplus:] synonym: "triphosphopyridine nucleotide" RELATED [ChemIDplus:] synonym: "C21H28N7O17P3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,38H,22-23H2" RELATED InChI [ChEBI:] xref: MSDchem:NAP "MSDchem" xref: Beilstein:3885115 "Beilstein Registry Number" xref: ChemIDplus:53-59-8 "CAS Registry Number" is_a: CHEBI:25523 relationship: is_conjugate_base_of CHEBI:18009 [Term] id: CHEBI:44234 name: adenosine 5'-(trihydrogen diphosphate) P'-5'-ester with 3-(aminocarbonyl)-4-(1-hydroxy-2-oxo-3-phosphonooxypropyl)-1-beta-D-ribofuranosylpyridinium inner salt relationship: has_functional_parent CHEBI:44409 [Term] id: CHEBI:13390 name: NAD(P)(+) def: "A coenzyme that may be NAD(+) or NADP(+)." [] synonym: "NAD(P)(+)" EXACT [IntEnz:] is_a: CHEBI:25524 [Term] id: CHEBI:13389 name: NAD def: "Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified." [] synonym: "NAD" EXACT [IntEnz:] synonym: "nicotinamide-adenine dinucleotide" RELATED [CBN:] is_a: CHEBI:25524 [Term] id: CHEBI:16908 name: NADH alt_id: CHEBI:13396 alt_id: CHEBI:44216 alt_id: CHEBI:13395 alt_id: CHEBI:7423 alt_id: CHEBI:21902 synonym: "adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "NADH" EXACT [IntEnz:] synonym: "DPNH" RELATED [KEGG COMPOUND:] synonym: "NADH" EXACT [KEGG COMPOUND:] synonym: "nicotinamide adenine dinucleotide (reduced)" RELATED [ChEBI:] synonym: "C21H29N7O14P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2" RELATED InChI [ChEBI:] xref: Gmelin:544241 "Gmelin Registry Number" xref: COMe:MOL000027 "COMe" xref: MSDchem:NAI "MSDchem" xref: KEGG COMPOUND:C00004 "KEGG COMPOUND" xref: Beilstein:79324 "Beilstein Registry Number" is_a: CHEBI:13392 is_a: CHEBI:13389 [Term] id: CHEBI:44608 name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide relationship: has_functional_parent CHEBI:16908 [Term] id: CHEBI:26916 name: tetrahydronicotinamide adenine dinucleotides relationship: has_functional_parent CHEBI:13389 [Term] id: CHEBI:15644 name: (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide alt_id: CHEBI:256 alt_id: CHEBI:18609 alt_id: CHEBI:10928 synonym: "adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [ChEBI:] synonym: "(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" RELATED [IntEnz:] synonym: "C21H32N7O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N@+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p+1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1/fC21H32N7O15P2/h27,35,37H,22-23H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04856 "KEGG COMPOUND" is_a: CHEBI:26916 [Term] id: CHEBI:13392 name: NAD(P)H def: "A coenzyme that may be NADH or NADPH." [] is_a: CHEBI:25524 [Term] id: CHEBI:27416 name: nicotinamide hypoxanthine dinucleotide alt_id: CHEBI:7558 alt_id: CHEBI:25525 is_a: CHEBI:37007 [Term] id: CHEBI:44264 name: nicotinamide guanine dinucleotide is_a: CHEBI:37007 [Term] id: CHEBI:44671 name: 1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one is_a: CHEBI:36980 [Term] id: CHEBI:36981 name: flavin nucleotides is_a: CHEBI:36976 [Term] id: CHEBI:24040 name: flavin adenine dinucleotides is_a: CHEBI:23357 is_a: CHEBI:30527 is_a: CHEBI:36981 is_a: CHEBI:47885 [Term] id: CHEBI:16238 name: FAD alt_id: CHEBI:13315 alt_id: CHEBI:4956 alt_id: CHEBI:21125 alt_id: CHEBI:42388 synonym: "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" RELATED [ChemIDplus:] synonym: "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" RELATED [ChemIDplus:] synonym: "Riboflavin 5'-adenosine diphosphate" RELATED [ChemIDplus:] synonym: "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" RELATED [ChEBI:] synonym: "adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "FAD" EXACT [KEGG COMPOUND:] synonym: "Flavin adenine dinucleotide" RELATED [KEGG COMPOUND:] synonym: "FLAVIN-ADENINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "C27H33N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@]([H])(O)[C@@]([H])(O)CN4c5cc(C)c(C)cc5N=C6C(=O)NC(=O)N=C46" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1/f/h34,44,46H,28H2" RELATED InChI [ChEBI:] xref: Gmelin:108834 "Gmelin Registry Number" xref: Beilstein:1208946 "Beilstein Registry Number" xref: ChemIDplus:146-14-5 "CAS Registry Number" xref: COMe:MOL000039 "COMe" xref: KEGG COMPOUND:146-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C00016 "KEGG COMPOUND" xref: MSDchem:FAD "MSDchem" is_a: CHEBI:24040 [Term] id: CHEBI:17877 name: FADH2 alt_id: CHEBI:13316 alt_id: CHEBI:42427 alt_id: CHEBI:21126 alt_id: CHEBI:4957 synonym: "1,5-dihydro-FAD" RELATED [ChemIDplus:] synonym: "adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "flavin adenine dinucleotide (reduced)" RELATED [ChEBI:] synonym: "FADH2" EXACT [KEGG COMPOUND:] synonym: "C27H35N9O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]N1C(=O)NC(=O)C2=C1N(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)c6cc(C)c(C)cc6N2[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1/f/h33-34,44,46H,28H2" RELATED InChI [ChEBI:] xref: Beilstein:1208989 "Beilstein Registry Number" xref: ChemIDplus:1910-41-4 "CAS Registry Number" xref: MSDchem:FDA "MSDchem" xref: KEGG COMPOUND:C01352 "KEGG COMPOUND" is_a: CHEBI:24040 [Term] id: CHEBI:18614 name: (8alpha-FAD)-amino acids is_a: CHEBI:25359 is_a: CHEBI:24040 [Term] id: CHEBI:22019 name: S-(8alpha-FAD)-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:18614 [Term] id: CHEBI:18843 name: 1'-(8alpha-FAD)-L-histidine is_a: CHEBI:18614 is_a: CHEBI:18613 [Term] id: CHEBI:19838 name: 3'-(8alpha-FAD)-L-histidine is_a: CHEBI:18614 is_a: CHEBI:18613 [Term] id: CHEBI:21985 name: 4'-O-(8alpha-FAD)-L-tyrosine is_a: CHEBI:18614 is_a: CHEBI:27177 [Term] id: CHEBI:45686 name: (4aS)-10-[(2S,3S,4R)-5-\{[(S)-\{[(S)-\{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy\}(hydroxy)phosphoryl]oxy\}(hydroxy)phosphoryl]oxy\}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid is_a: CHEBI:24040 is_a: CHEBI:35719 [Term] id: CHEBI:19260 name: 2'-deoxyribonucleotides is_a: CHEBI:36976 is_a: CHEBI:47018 is_a: CHEBI:19569 [Term] id: CHEBI:37014 name: 2'-deoxyribonucleoside 3'-phosphates is_a: CHEBI:16492 is_a: CHEBI:19260 [Term] id: CHEBI:37016 name: 2'-deoxyribonucleoside 5'-phosphates is_a: CHEBI:16701 is_a: CHEBI:19260 [Term] id: CHEBI:16350 name: 2'-deoxyribonucleoside 5'-diphosphates alt_id: CHEBI:14119 alt_id: CHEBI:4424 alt_id: CHEBI:37071 is_a: CHEBI:37016 [Term] id: CHEBI:16381 name: 2'-deoxyribonucleoside 5'-triphosphates alt_id: CHEBI:14121 alt_id: CHEBI:37072 alt_id: CHEBI:4426 synonym: "O[C@H]1CC([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] is_a: CHEBI:37016 [Term] id: CHEBI:37073 name: 2'-deoxyribonucleoside 5'-tetraphosphates is_a: CHEBI:37016 [Term] id: CHEBI:26403 name: puromycin 5'-phosphates is_a: CHEBI:36976 relationship: has_functional_parent CHEBI:17939 [Term] id: CHEBI:28337 name: N-acetyl-N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:21566 alt_id: CHEBI:7157 is_a: CHEBI:26403 [Term] id: CHEBI:28060 name: N-acetyl-N(6),O-didemethylpuromycin 5'-phosphate alt_id: CHEBI:21567 alt_id: CHEBI:7158 is_a: CHEBI:26403 [Term] id: CHEBI:27883 name: N-acetyl-O-demethylpuromycin 5'-phosphate alt_id: CHEBI:7160 alt_id: CHEBI:21571 is_a: CHEBI:26403 [Term] id: CHEBI:27830 name: N(6),N(6),O-tridemethylpuromycin 5'-phosphate alt_id: CHEBI:7403 alt_id: CHEBI:21854 is_a: CHEBI:26403 [Term] id: CHEBI:29075 name: mononucleotides alt_id: CHEBI:25404 alt_id: CHEBI:6983 alt_id: CHEBI:14616 synonym: "Mononucleotide" RELATED [KEGG COMPOUND:] synonym: "mononucleotide" RELATED [IntEnz:] synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02171 "KEGG COMPOUND" is_a: CHEBI:36976 [Term] id: CHEBI:16492 name: nucleoside 3'-phosphates alt_id: CHEBI:25601 alt_id: CHEBI:14673 alt_id: CHEBI:25602 alt_id: CHEBI:25612 alt_id: CHEBI:7649 is_a: CHEBI:29075 [Term] id: CHEBI:42413 name: (3S,4R,5R)-5-(adenin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate is_a: CHEBI:16492 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:16701 name: nucleoside 5'-phosphates alt_id: CHEBI:7650 alt_id: CHEBI:14674 alt_id: CHEBI:25603 synonym: "Nucleoside 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "nucleoside 5'-phosphate" RELATED [IntEnz:] synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01117 "KEGG COMPOUND" is_a: CHEBI:29075 [Term] id: CHEBI:46508 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)thymine is_a: CHEBI:29075 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:46480 name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:29075 [Term] id: CHEBI:47885 name: dinucleotides alt_id: CHEBI:23823 alt_id: CHEBI:13207 alt_id: CHEBI:4626 synonym: "dinucleotide" RELATED [IntEnz:] synonym: "Dinucleotide" RELATED [KEGG COMPOUND:] synonym: "C10H18O13P2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01910 "KEGG COMPOUND" is_a: CHEBI:36976 [Term] id: CHEBI:47191 name: diadenosine 5',5'-diphosphate synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37H,21-22H2" RELATED InChI [ChEBI:] is_a: CHEBI:47885 [Term] id: CHEBI:47404 name: adenosin-5'-yl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate is_a: CHEBI:48156 is_a: CHEBI:47885 [Term] id: CHEBI:47190 name: adenosin-5'-yl [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate is_a: CHEBI:47885 [Term] id: CHEBI:48637 name: (3'->5')-dinucleotides is_a: CHEBI:47885 [Term] id: CHEBI:48638 name: 5'-phospho-(3'->5')-dinucleotides is_a: CHEBI:48637 [Term] id: CHEBI:48622 name: pGpG synonym: "5'-O-phosphonoguanylyl-(3'->5')-guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-phosphoguanylyl(3'->5')guanosine" RELATED [IntEnz:] synonym: "pG-G" RELATED [CBN:] synonym: "C20H26N10O15P2" RELATED FORMULA [ChEBI:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4COP(O)(O)=O)n5cnc6C(=O)NC(N)=Nc56)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h27-28,36-37,39H,21-22H2" RELATED InChI [ChEBI:] xref: Beilstein:955515 "Beilstein Registry Number" is_a: CHEBI:48638 [Term] id: CHEBI:37146 name: molybdopterin dinucleotides is_a: CHEBI:47885 [Term] id: CHEBI:21386 name: bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum is_a: CHEBI:37146 relationship: is_part_of CHEBI:49119 relationship: has_functional_parent CHEBI:30000 [Term] id: CHEBI:21392 name: bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum is_a: CHEBI:37146 relationship: is_part_of CHEBI:49123 relationship: has_functional_parent CHEBI:29999 [Term] id: CHEBI:22894 name: bis(molybdopterin guanine dinucleotide)molybdenum synonym: "Mo(Dtpp-mGDP)2" RELATED [ChEBI:] synonym: "bis(molybdopterin guanine dinucleotide)molybdenum cofactor" RELATED [IntEnz:] synonym: "C40H44MoN20O26P4S4" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(NC3C(N2)OC(COP([O-])(=O)OP([O-])(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(N)=Nc56)C7=C3S[Mo]8(S7)SC9=C(S8)C%10NC%11=C(NC%10OC9COP([O-])(=O)OP([O-])(=O)OCC%12O[C@H]([C@H](O)[C@@H]%12O)n%13cnc%14C(=O)NC(N)=Nc%13%14)N=C(N)NC%11=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1/f2C20H22N10O13P2S2.Mo/h2*46-47h,25,28-29H,21-22H2;/q2*-4;m" RELATED InChI [ChEBI:] is_a: CHEBI:21437 is_a: CHEBI:25372 is_a: CHEBI:37146 [Term] id: CHEBI:30404 name: molybdopterin guanine dinucleotide alt_id: CHEBI:44012 alt_id: CHEBI:30403 alt_id: CHEBI:39830 alt_id: CHEBI:30405 alt_id: CHEBI:45054 alt_id: CHEBI:25374 alt_id: CHEBI:30406 synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Dtpp-mGDP" RELATED [ChEBI:] synonym: "2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "dtpp-mGDP" RELATED [COMe:] synonym: "MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "C20H26N10O13P2S2" RELATED FORMULA [MSDchem:] synonym: "[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(N)=Nc56)O2)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1/f/h25,28-29,35,37H,21-22H2" RELATED InChI [ChEBI:] xref: MSDchem:MGD "MSDchem" xref: MSDchem:2MD "MSDchem" xref: MSDchem:PGD "MSDchem" xref: ChemIDplus:128007-95-4 "CAS Registry Number" xref: COMe:MOL000076 "COMe" is_a: CHEBI:35203 is_a: CHEBI:37146 [Term] id: CHEBI:25604 name: nucleotide-(amino alcohol)s is_a: CHEBI:22478 is_a: CHEBI:36976 [Term] id: CHEBI:16732 name: CDP-ethanolamine alt_id: CHEBI:20869 alt_id: CHEBI:13270 alt_id: CHEBI:3270 synonym: "CDP ethanolamine" RELATED [ChemIDplus:] synonym: "cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester" RELATED [ChemIDplus:] synonym: "cytidine diphosphate ethanolamine" RELATED [ChemIDplus:] synonym: "5'-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP-ethanolamine" EXACT [IntEnz:] synonym: "C11H20N4O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1/f/h19,21H,13H2" RELATED InChI [ChEBI:] xref: Beilstein:67058 "Beilstein Registry Number" xref: ChemIDplus:3036-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C00570 "KEGG COMPOUND" is_a: CHEBI:25604 is_a: CHEBI:36711 [Term] id: CHEBI:15868 name: CDP-N-methylethanolamine alt_id: CHEBI:20864 alt_id: CHEBI:3265 alt_id: CHEBI:13263 is_a: CHEBI:36711 is_a: CHEBI:25604 [Term] id: CHEBI:49086 name: CDP-choline(1+) synonym: "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester" RELATED [ChemIDplus:] synonym: "C14H27N4O11P2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1/fC14H27N4O11P2/h22,24H,15H2/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1256-10-6 "CAS Registry Number" xref: Beilstein:4169611 "Beilstein Registry Number" is_a: CHEBI:25604 relationship: is_conjugate_acid_of CHEBI:16436 [Term] id: CHEBI:37730 name: nucleotide 2-aminoethylphosphonates is_a: CHEBI:36976 [Term] id: CHEBI:3276 name: CMP-2-aminoethylphosphonate relationship: has_functional_parent CHEBI:15573 is_a: CHEBI:37730 [Term] id: CHEBI:3281 name: CMP-2-trimethylaminoethylphosphonate is_a: CHEBI:37730 relationship: has_functional_parent CHEBI:15573 [Term] id: CHEBI:37745 name: nucleotide-(amino acid)s is_a: CHEBI:36976 is_a: CHEBI:25359 [Term] id: CHEBI:47784 name: nucleotide conjugates is_a: CHEBI:36976 [Term] id: CHEBI:48116 name: nucleotide-amino acids is_a: CHEBI:47784 is_a: CHEBI:25359 [Term] id: CHEBI:45794 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-\{[3-oxo-3-(\{2-[(2-oxopropyl)sulfanyl]ethyl\}amino)propyl]amino\}butyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:41541 name: 4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-4-\{[3-(\{2-[(2-hydroxyethyl)disulfanyl]ethyl\}amino)-3-oxopropyl]amino\}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:46573 name: 4'-O-phosphonoadenosin-5'-yl (3R)-4-(\{3-[(2-\{[(3,5-dihydroxyphenyl)acetyl]amino\}ethyl)amino]-3-oxopropyl\}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate is_a: CHEBI:47784 [Term] id: CHEBI:47929 name: 3'-deoxyribonucleotides is_a: CHEBI:47018 is_a: CHEBI:36976 [Term] id: CHEBI:7754 name: oligonucleotides is_a: CHEBI:36976 [Term] id: CHEBI:15986 name: polynucleotides alt_id: CHEBI:14859 alt_id: CHEBI:8312 alt_id: CHEBI:13672 is_a: CHEBI:36976 is_a: CHEBI:33695 [Term] id: CHEBI:33696 name: nucleic acids def: "Macromolecules, the major organic matter of the nuclei of biological cells, made up of nucleotide units, and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid." [] synonym: "NA" RELATED [ChEBI:] synonym: "Nukleinsaeure" RELATED [ChEBI:] synonym: "nucleic acid" RELATED [ChEBI:] synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:15986 [Term] id: CHEBI:33697 name: ribonucleic acids def: "Naturally occurring polyribonucleotides." [] synonym: "RNA" RELATED [IUPAC:] synonym: "RNA" RELATED [IntEnz:] synonym: "RNS" RELATED [ChEBI:] synonym: "Ribonukleinsaeure" RELATED [ChEBI:] synonym: "pentosenucleic acids" RELATED [ChemIDplus:] synonym: "ribonucleic acid" RELATED [IUPAC:] synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "ribose nucleic acid" RELATED [ChEBI:] synonym: "yeast nucleic acid" RELATED [ChEBI:] xref: ChemIDplus:63231-63-0 "CAS Registry Number" is_a: CHEBI:33696 [Term] id: CHEBI:17843 name: transfer RNA alt_id: CHEBI:10652 alt_id: CHEBI:15163 alt_id: CHEBI:15145 alt_id: CHEBI:15165 alt_id: CHEBI:15164 def: "A single-stranded RNA molecule containing about 70-90 nucleotides, folded by intrastrand base pairing into a characteristic secondary ('cloverleaf') structure that carries a specific amino acid and matches it to its corresponding codon on an mRNA during protein synthesis." [] synonym: "RNA, transfer" RELATED [ChemIDplus:] synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "tRNA" RELATED [KEGG COMPOUND:] synonym: "transfer RNA" EXACT [KEGG COMPOUND:] synonym: "tRNA" RELATED [IntEnz:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:9014-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C00066 "KEGG COMPOUND" is_a: CHEBI:33697 [Term] id: CHEBI:29170 name: tRNA(Ala) alt_id: CHEBI:15166 alt_id: CHEBI:10672 synonym: "alanine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ala" RELATED [EMBL:] synonym: "tRNA(Ala)" EXACT [IntEnz:] synonym: "tRNA(Ala)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01635 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:17732 name: Ala-tRNA(Ala) alt_id: CHEBI:6172 alt_id: CHEBI:13071 alt_id: CHEBI:13070 synonym: "L-alanyl-tRNA(Ala)" RELATED [UniProt:] synonym: "L-Alanyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Alanyl-tRNA(Ala)" RELATED [KEGG COMPOUND:] synonym: "L-alanyl-tRNA(Ala)" RELATED [IntEnz:] synonym: "Ala-tRNA(Ala)" EXACT [CBN:] synonym: "L-alanyl-tRNA" RELATED [IntEnz:] synonym: "C13H22NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00886 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29170 [Term] id: CHEBI:29171 name: tRNA(Arg) alt_id: CHEBI:10673 alt_id: CHEBI:15167 synonym: "arginine tRNA" RELATED [CBN:] synonym: "tRNA(Arg)" EXACT [UniProt:] synonym: "transfer RNA-Arg" RELATED [EMBL:] synonym: "tRNA(Arg)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Arg)" EXACT [IntEnz:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01636 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:18366 name: Arg-tRNA(Arg) alt_id: CHEBI:13079 alt_id: CHEBI:6189 alt_id: CHEBI:13080 synonym: "Arg-tRNA(Arg)" EXACT [CBN:] synonym: "L-arginyl-tRNA(Arg)" RELATED [UniProt:] synonym: "L-arginyl-tRNA" RELATED [IntEnz:] synonym: "L-Arginyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Arginyl-tRNA(Arg)" RELATED [KEGG COMPOUND:] synonym: "L-arginyl-tRNA(Arg)" RELATED [IntEnz:] synonym: "C21H33N9O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02163 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29171 [Term] id: CHEBI:15172 name: tRNA(Asx) synonym: "tRNA(Asx)" EXACT [IntEnz:] is_a: CHEBI:17843 [Term] id: CHEBI:29172 name: tRNA(Asn) alt_id: CHEBI:15168 alt_id: CHEBI:10674 synonym: "asparagine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Asn" RELATED [EMBL:] synonym: "tRNA(Asn)" EXACT [IntEnz:] synonym: "tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01637 "KEGG COMPOUND" is_a: CHEBI:15172 [Term] id: CHEBI:29265 name: Asn-tRNA(Asn) alt_id: CHEBI:6192 alt_id: CHEBI:13084 alt_id: CHEBI:13251 synonym: "Asn-tRNA(Asn)" EXACT [CBN:] synonym: "L-asparaginyl-tRNA(Asn)" RELATED [UniProt:] synonym: "Asn-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "L-Asparaginyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] synonym: "L-asparaginyl-tRNA(Asn)" RELATED [IntEnz:] synonym: "C14H23N2O12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03402 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29172 [Term] id: CHEBI:29151 name: Asp-tRNA(Asn) alt_id: CHEBI:6195 alt_id: CHEBI:13252 synonym: "L-aspartyl-tRNA(Asn)" RELATED [ChEBI:] synonym: "Asp-tRNA(Asn)" EXACT [CBN:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [UniProt:] synonym: "Asp-tRNA(Asn)" EXACT [KEGG COMPOUND:] synonym: "L-Aspartyl-tRNA(Asn)" RELATED [KEGG COMPOUND:] synonym: "L-aspartyl-tRNA(Asn)" RELATED [IntEnz:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06113 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29172 is_a: CHEBI:13253 [Term] id: CHEBI:29186 name: tRNA(Asp) alt_id: CHEBI:10675 alt_id: CHEBI:15169 synonym: "aspartic acid tRNA" RELATED [JCBN:] synonym: "transfer RNA-Asp" RELATED [EMBL:] synonym: "tRNA(Asp)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Asp)" EXACT [IntEnz:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: PDB:3TRA "PDB" xref: KEGG COMPOUND:C01638 "KEGG COMPOUND" is_a: CHEBI:15172 [Term] id: CHEBI:29158 name: Asp-tRNA(Asp) alt_id: CHEBI:13088 alt_id: CHEBI:6196 synonym: "Asp-tRNA(Asp)" EXACT [CBN:] synonym: "L-aspartyl-tRNA(Asp)" RELATED [UniProt:] synonym: "L-aspartyl-tRNA(Asp)" RELATED [IntEnz:] synonym: "L-Aspartyl-tRNA(Asp)" RELATED [KEGG COMPOUND:] synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02984 "KEGG COMPOUND" is_a: CHEBI:13253 relationship: has_functional_parent CHEBI:29186 [Term] id: CHEBI:13253 name: Asp-tRNA(Asx) synonym: "L-aspartyl-tRNA(Asx)" RELATED [ChEBI:] synonym: "L-aspartyl-tRNA(Asx)" RELATED [IntEnz:] relationship: has_functional_parent CHEBI:15172 is_a: CHEBI:2651 [Term] id: CHEBI:29167 name: tRNA(Cys) alt_id: CHEBI:10678 alt_id: CHEBI:15173 synonym: "cysteine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Cys" RELATED [EMBL:] synonym: "tRNA(Cys)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Cys)" EXACT [IntEnz:] xref: KEGG COMPOUND:C01639 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29152 name: Cys-tRNA(Cys) alt_id: CHEBI:13096 alt_id: CHEBI:6208 synonym: "Cys-tRNA(Cys)" EXACT [CBN:] synonym: "L-cysteinyl-tRNA(Cys)" RELATED [UniProt:] synonym: "L-cysteinyl-tRNA(Cys)" RELATED [IntEnz:] synonym: "L-Cysteinyl-tRNA(Cys)" RELATED [KEGG COMPOUND:] synonym: "C18H26N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03125 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29167 [Term] id: CHEBI:15176 name: tRNA(Glx) synonym: "tRNA(Glx)" EXACT [IntEnz:] synonym: "RH" RELATED FORMULA [ChEBI:] is_a: CHEBI:17843 [Term] id: CHEBI:29168 name: tRNA(Gln) alt_id: CHEBI:15174 alt_id: CHEBI:10679 synonym: "glutamine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gln" RELATED [EMBL:] synonym: "tRNA(Gln)" EXACT [IntEnz:] synonym: "tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01640 "KEGG COMPOUND" is_a: CHEBI:15176 [Term] id: CHEBI:29165 name: Glu-tRNA(Gln) alt_id: CHEBI:13345 alt_id: CHEBI:6231 synonym: "L-glutamyl-tRNA(Gln)" RELATED [ChEBI:] synonym: "Glu-tRNA(Gln)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [UniProt:] synonym: "L-glutamyl-tRNA(Gln)" RELATED [IntEnz:] synonym: "Glu-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "L-Glutamyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06112 "KEGG COMPOUND" is_a: CHEBI:13346 relationship: has_functional_parent CHEBI:29168 [Term] id: CHEBI:29166 name: Gln-tRNA(Gln) alt_id: CHEBI:13344 alt_id: CHEBI:5433 alt_id: CHEBI:13112 synonym: "Gln-tRNA(Gln)" EXACT [CBN:] synonym: "L-glutaminyl-tRNA(Gln)" RELATED [UniProt:] synonym: "Gln-tRNA(Gln)" EXACT [KEGG COMPOUND:] synonym: "Glutaminyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Glutaminyl-tRNA(Gln)" RELATED [KEGG COMPOUND:] synonym: "L-glutaminyl-tRNA(Gln)" RELATED [IntEnz:] synonym: "C20H29N7O12PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02282 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29168 [Term] id: CHEBI:29175 name: tRNA(Glu) alt_id: CHEBI:10680 alt_id: CHEBI:15175 synonym: "glutamic acid tRNA" RELATED [JCBN:] synonym: "transfer RNA-Glu" RELATED [EMBL:] synonym: "tRNA(Glu)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Glu)" EXACT [IntEnz:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01641 "KEGG COMPOUND" is_a: CHEBI:15176 [Term] id: CHEBI:29157 name: Glu-tRNA(Glu) alt_id: CHEBI:13114 alt_id: CHEBI:6232 synonym: "Glu-tRNA(Glu)" EXACT [CBN:] synonym: "L-glutamyl-tRNA(Glu)" RELATED [UniProt:] synonym: "L-glutamyl-tRNA(Glu)" RELATED [IntEnz:] synonym: "L-Glutamyl-tRNA(Glu)" RELATED [KEGG COMPOUND:] synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02987 "KEGG COMPOUND" is_a: CHEBI:13346 relationship: has_functional_parent CHEBI:29175 [Term] id: CHEBI:13346 name: Glu-tRNA(Glx) synonym: "L-glutamyl-tRNA(Glx)" RELATED [ChEBI:] synonym: "L-glutamyl-tRNA(Glx)" RELATED [IntEnz:] synonym: "Glu-tRNA(Glx)" EXACT [CBN:] synonym: "C5H8NO3R" RELATED FORMULA [ChEBI:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:15176 [Term] id: CHEBI:29176 name: tRNA(Gly) alt_id: CHEBI:10681 alt_id: CHEBI:15177 synonym: "glycine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Gly" RELATED [EMBL:] synonym: "tRNA(Gly)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Gly)" EXACT [IntEnz:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01642 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29156 name: Gly-tRNA(Gly) alt_id: CHEBI:5503 alt_id: CHEBI:14363 synonym: "Gly-tRNA(Gly)" EXACT [CBN:] synonym: "glycyl-tRNA(Gly)" RELATED [UniProt:] synonym: "Glycyl-tRNA(Gly)" RELATED [KEGG COMPOUND:] synonym: "glycyl-tRNA(Gly)" RELATED [IntEnz:] synonym: "C12H20NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02412 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29176 [Term] id: CHEBI:29178 name: tRNA(His) alt_id: CHEBI:15178 alt_id: CHEBI:10682 synonym: "histidine tRNA" RELATED [JCBN:] synonym: "transfer RNA-His" RELATED [EMBL:] synonym: "tRNA(His)" EXACT [IntEnz:] synonym: "tRNA(His)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01643 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29155 name: His-tRNA(His) alt_id: CHEBI:13120 alt_id: CHEBI:6243 synonym: "His-tRNA(His)" EXACT [CBN:] synonym: "L-histidyl-tRNA(His)" RELATED [UniProt:] synonym: "L-histidyl-tRNA(His)" RELATED [IntEnz:] synonym: "L-Histidyl-tRNA(His)" RELATED [KEGG COMPOUND:] synonym: "C16H24N3O11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02988 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29178 [Term] id: CHEBI:29169 name: tRNA(Leu) alt_id: CHEBI:10684 alt_id: CHEBI:15180 synonym: "leucine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Leu" RELATED [EMBL:] synonym: "tRNA(Leu)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Leu)" EXACT [IntEnz:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01645 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16624 name: Leu-tRNA(Leu) alt_id: CHEBI:13133 alt_id: CHEBI:6262 alt_id: CHEBI:13134 synonym: "L-leucyl-tRNA(Leu)" RELATED [UniProt:] synonym: "Leu-tRNA(Leu)" EXACT [CBN:] synonym: "L-leucyl-tRNA" RELATED [IntEnz:] synonym: "L-Leucyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Leucyl-tRNA(Leu)" RELATED [KEGG COMPOUND:] synonym: "L-leucyl-tRNA(Leu)" RELATED [IntEnz:] synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02047 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29169 [Term] id: CHEBI:29185 name: tRNA(Lys) alt_id: CHEBI:15181 alt_id: CHEBI:10685 synonym: "lysine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Lys" RELATED [EMBL:] synonym: "tRNA(Lys)" EXACT [IntEnz:] synonym: "tRNA(Lys)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01646 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16047 name: Lys-tRNA(Lys) alt_id: CHEBI:13138 alt_id: CHEBI:13137 alt_id: CHEBI:6267 synonym: "L-lysyl-tRNA(Lys)" RELATED [IntEnz:] synonym: "L-Lysyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Lysyl-tRNA(Lys)" RELATED [KEGG COMPOUND:] synonym: "L-lysyl-tRNA(Lys)" RELATED [UniProt:] synonym: "Lys-tRNA(Lys)" EXACT [CBN:] synonym: "L-lysyl-tRNA" RELATED [IntEnz:] xref: KEGG COMPOUND:C01931 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29185 is_a: CHEBI:2651 [Term] id: CHEBI:29173 name: tRNA(Met) alt_id: CHEBI:10686 alt_id: CHEBI:15182 synonym: "methionine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Met" RELATED [EMBL:] synonym: "tRNA(Met)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Met)" EXACT [IntEnz:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01647 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:16635 name: Met-tRNA(Met) alt_id: CHEBI:13144 alt_id: CHEBI:6274 alt_id: CHEBI:13143 synonym: "L-methionyl-tRNA(Met)" RELATED [UniProt:] synonym: "Met-tRNA(Met)" EXACT [CBN:] synonym: "L-methionyl-tRNA(Met)" RELATED [IntEnz:] synonym: "L-Methionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "L-Methionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "C20H30N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02430 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29173 is_a: CHEBI:2651 [Term] id: CHEBI:9100 name: Sem-tRNA(Met) synonym: "L-selenomethionyl-tRNA(Met)" RELATED [ChEBI:] synonym: "Selenomethionyl-tRNA(Met)" RELATED [KEGG COMPOUND:] synonym: "Sem-tRNA(Met)" EXACT [JCBN:] synonym: "C20H30N6O11PSeR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05336 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29173 is_a: CHEBI:2651 [Term] id: CHEBI:29184 name: tRNA(Phe) alt_id: CHEBI:10687 alt_id: CHEBI:15183 synonym: "phenylalanine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Phe" RELATED [EMBL:] synonym: "tRNA(Phe)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Phe)" EXACT [IntEnz:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: PDB:1EHZ "PDB" xref: KEGG COMPOUND:C01648 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29153 name: Phe-tRNA(Phe) alt_id: CHEBI:13152 alt_id: CHEBI:6283 synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [UniProt:] synonym: "Phe-tRNA(Phe)" EXACT [CBN:] synonym: "L-phenylalanyl-tRNA(Phe)" RELATED [IntEnz:] synonym: "L-Phenylalanyl-tRNA(Phe)" RELATED [KEGG COMPOUND:] synonym: "C19H26NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29184 is_a: CHEBI:2651 [Term] id: CHEBI:29177 name: tRNA(Pro) alt_id: CHEBI:10688 alt_id: CHEBI:15184 synonym: "proline tRNA" RELATED [JCBN:] synonym: "transfer RNA-Pro" RELATED [EMBL:] synonym: "tRNA(Pro)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Pro)" EXACT [IntEnz:] synonym: "RH" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01649 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29154 name: Pro-tRNA(Pro) alt_id: CHEBI:13155 alt_id: CHEBI:6287 synonym: "L-prolyl-tRNA(Pro)" RELATED [UniProt:] synonym: "Pro-tRNA(Pro)" EXACT [CBN:] synonym: "L-prolyl-tRNA(Pro)" RELATED [IntEnz:] synonym: "L-Prolyl-tRNA(Pro)" RELATED [KEGG COMPOUND:] synonym: "RC5H8NO" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02702 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29177 [Term] id: CHEBI:49171 name: Cys-tRNA(Pro) synonym: "L-cysteinyl-tRNA(Pro)" RELATED [IntEnz:] synonym: "RC3H6NOS" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29177 is_a: CHEBI:2651 [Term] id: CHEBI:15185 name: tRNA(Pyl) synonym: "pyrrolysine tRNA" RELATED [JCBN:] synonym: "tRNA(Pyl)" EXACT [IntEnz:] is_a: CHEBI:17843 [Term] id: CHEBI:13139 name: Lys-tRNA(Pyl) synonym: "L-lysyl-tRNA(Pyl)" RELATED [IntEnz:] synonym: "Lys-tRNA(Pyl)" EXACT [JCBN:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:15185 [Term] id: CHEBI:29266 name: Pyl-tRNA(Pyl) synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [ChEBI:] synonym: "L-pyrrolysyl-tRNA(Pyl)" RELATED [IntEnz:] synonym: "Pyl-tRNA(Pyl)" EXACT [JCBN:] relationship: has_functional_parent CHEBI:15185 is_a: CHEBI:2651 [Term] id: CHEBI:29264 name: tRNA(Sec) is_a: CHEBI:17843 [Term] id: CHEBI:13170 name: Ser-tRNA(Sec) synonym: "L-seryl-tRNA(Sec)" RELATED [IntEnz:] synonym: "L-seryl-tRNA(Sec)" RELATED [UniProt:] synonym: "Ser-tRNA(Sec)" EXACT [JCBN:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29264 [Term] id: CHEBI:48621 name: Sep-tRNA(Sec) synonym: "O-phospho-L-seryl-tRNA(Sec)" RELATED [IntEnz:] synonym: "SerP-tRNA(Sec)" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:13170 is_a: CHEBI:2651 [Term] id: CHEBI:13166 name: Sec-tRNA(Sec) synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [IntEnz:] synonym: "L-selenocysteinyl-tRNA(Sec)" RELATED [UniProt:] synonym: "Sec-tRNA(Sec)" EXACT [JCBN:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29264 [Term] id: CHEBI:29179 name: tRNA(Ser) alt_id: CHEBI:15186 alt_id: CHEBI:10689 synonym: "serine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ser" RELATED [EMBL:] synonym: "tRNA(Ser)" EXACT [IntEnz:] synonym: "tRNA(Ser)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01650 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29162 name: Ser-tRNA(Ser) alt_id: CHEBI:6305 alt_id: CHEBI:13171 synonym: "L-seryl-tRNA(Ser)" RELATED [UniProt:] synonym: "Ser-tRNA(Ser)" EXACT [CBN:] synonym: "L-Seryl-tRNA(Ser)" RELATED [KEGG COMPOUND:] synonym: "L-seryl-tRNA(Ser)" RELATED [IntEnz:] synonym: "C13H22NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02553 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29179 [Term] id: CHEBI:29180 name: tRNA(Thr) alt_id: CHEBI:15187 alt_id: CHEBI:10690 synonym: "threonine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Thr" RELATED [EMBL:] synonym: "tRNA(Thr)" EXACT [IntEnz:] synonym: "tRNA(Thr)" EXACT [KEGG COMPOUND:] synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01651 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29163 name: Thr-tRNA(Thr) alt_id: CHEBI:6309 alt_id: CHEBI:13176 synonym: "L-threonyl-tRNA(Thr)" RELATED [UniProt:] synonym: "Thr-tRNA(Thr)" EXACT [CBN:] synonym: "L-Threonyl-tRNA(Thr)" RELATED [KEGG COMPOUND:] synonym: "L-threonyl-tRNA(Thr)" RELATED [IntEnz:] synonym: "C14H24NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02992 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29180 [Term] id: CHEBI:29181 name: tRNA(Trp) alt_id: CHEBI:15188 alt_id: CHEBI:10691 synonym: "transfer RNA-Trp" RELATED [EMBL:] synonym: "tryptophan tRNA" RELATED [EMBL:] synonym: "tRNA(Trp)" EXACT [IntEnz:] synonym: "tRNA(Trp)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01652 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29159 name: Trp-tRNA(Trp) alt_id: CHEBI:6312 alt_id: CHEBI:13179 synonym: "L-tryptophanyl-tRNA(Trp)" RELATED [UniProt:] synonym: "Trp-tRNA(Trp)" EXACT [CBN:] synonym: "L-Tryptophanyl-tRNA(Trp)" RELATED [KEGG COMPOUND:] synonym: "L-tryptophyl-tRNA(Trp)" RELATED [IntEnz:] synonym: "C26H31N7O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03512 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29181 [Term] id: CHEBI:29182 name: tRNA(Tyr) alt_id: CHEBI:10692 alt_id: CHEBI:15189 synonym: "transfer RNA-Tyr" RELATED [EMBL:] synonym: "tyrosine tRNA" RELATED [JCBN:] synonym: "tRNA(Tyr)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Tyr)" EXACT [IntEnz:] synonym: "RH" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00787 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29161 name: Tyr-tRNA(Tyr) alt_id: CHEBI:6318 alt_id: CHEBI:13185 synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [UniProt:] synonym: "Tyr-tRNA(Tyr)" EXACT [CBN:] synonym: "L-Tyrosyl-tRNA(Tyr)" RELATED [KEGG COMPOUND:] synonym: "L-tyrosyl-tRNA(Tyr)" RELATED [IntEnz:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02839 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29182 [Term] id: CHEBI:49170 name: D-Tyr-tRNA(Tyr) synonym: "D-tyrosyl-tRNA(Tyr)" RELATED [IntEnz:] synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29182 is_a: CHEBI:2651 [Term] id: CHEBI:29183 name: tRNA(Val) alt_id: CHEBI:15191 alt_id: CHEBI:10694 synonym: "transfer RNA-Val" RELATED [EMBL:] synonym: "valine tRNA" RELATED [JCBN:] synonym: "tRNA(Val)" EXACT [IntEnz:] synonym: "tRNA(Val)" EXACT [KEGG COMPOUND:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01653 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29164 name: Val-tRNA(Val) alt_id: CHEBI:13187 alt_id: CHEBI:6322 synonym: "L-valyl-tRNA(Val)" RELATED [UniProt:] synonym: "Val-tRNA(Val)" EXACT [CBN:] synonym: "L-valyl-tRNA(Val)" RELATED [IntEnz:] synonym: "L-Valyl-tRNA(Val)" RELATED [KEGG COMPOUND:] synonym: "C20H30N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02554 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29183 [Term] id: CHEBI:29174 name: tRNA(Ile) alt_id: CHEBI:10683 alt_id: CHEBI:15179 synonym: "isoleucine tRNA" RELATED [JCBN:] synonym: "transfer RNA-Ile" RELATED [EMBL:] synonym: "tRNA(Ile)" EXACT [KEGG COMPOUND:] synonym: "tRNA(Ile)" EXACT [IntEnz:] synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01644 "KEGG COMPOUND" is_a: CHEBI:17843 [Term] id: CHEBI:29160 name: Ile-tRNA(Ile) alt_id: CHEBI:6256 alt_id: CHEBI:13128 synonym: "Ile-tRNA(Ile)" EXACT [CBN:] synonym: "L-isoleucyl-tRNA(Ile)" RELATED [UniProt:] synonym: "L-Isoleucyl-tRNA(Ile)" RELATED [KEGG COMPOUND:] synonym: "L-isoleucyl-tRNA(Ile)" RELATED [IntEnz:] synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03127 "KEGG COMPOUND" is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:29174 [Term] id: CHEBI:2651 name: alpha-aminoacyl-tRNA synonym: "Aminoacyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "C12H19NO11PR3(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17843 [Term] id: CHEBI:13145 name: Met-tRNA(fMet) synonym: "L-methionyl-tRNA(fMet)" RELATED [IntEnz:] synonym: "L-methionyl-tRNA(fMet)" RELATED [UniProt:] synonym: "Met-tRNA(fMet)" EXACT [CBN:] is_a: CHEBI:2651 relationship: has_functional_parent CHEBI:33794 [Term] id: CHEBI:17119 name: fMet-tRNA(fMet) alt_id: CHEBI:7283 alt_id: CHEBI:12510 alt_id: CHEBI:12597 synonym: "N-formyl-L-methionyl-tRNA(fMet)" RELATED [ChEBI:] synonym: "N-Formylmethionyl-tRNA" RELATED [KEGG COMPOUND:] synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [IntEnz:] synonym: "N-formylmethionyl-tRNA(fMet)" RELATED [UniProt:] synonym: "fMet-tRNA(fMet)" EXACT [CBN:] xref: KEGG COMPOUND:C03294 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33794 is_a: CHEBI:2651 [Term] id: CHEBI:33794 name: tRNA(fMet) synonym: "formylmethionine tRNA" RELATED [ChEBI:] synonym: "transfer RNA-fMet" RELATED [EMBL:] is_a: CHEBI:17843 [Term] id: CHEBI:33699 name: messenger RNA def: "An RNA molecule that transfers the coding information for protein synthesis from the chromosomes to the ribosomes mRNA is formed from a DNA template by transcription. It may be a copy of a single gene or of several adjacent genes (polycistronic mRNA). On the ribosome, the sequence is converted into the programmed amino acid sequence through translation." [] synonym: "mRNA" RELATED [IUPAC:] synonym: "messenger RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "template RNA" RELATED [ChEBI:] is_a: CHEBI:33697 [Term] id: CHEBI:18111 name: ribosomal RNA alt_id: CHEBI:10636 alt_id: CHEBI:15010 def: "RNA molecules which are essential structural and functional components of ribosomes, the subcellular units responsible for protein synthesis." [] synonym: "ribosomal RNA" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribosomal RNA" EXACT [KEGG COMPOUND:] synonym: "rRNA" RELATED [KEGG COMPOUND:] synonym: "rRNA" RELATED [IntEnz:] synonym: "C15H25O16P2R3" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:33697 [Term] id: CHEBI:33792 name: canonical ribonucleoside residues synonym: "N" RELATED [CBN:] synonym: "Nuc" RELATED [CBN:] synonym: "common ribonucleoside residue" RELATED [CBN:] synonym: "common ribonucleoside residues" RELATED [CBN:] synonym: "standard ribonucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33791 relationship: is_part_of CHEBI:33697 [Term] id: CHEBI:50299 name: canonical ribonucleotide residues synonym: "canonical ribonucleotide residue" RELATED [ChEBI:] is_a: CHEBI:50297 relationship: is_part_of CHEBI:33697 [Term] id: CHEBI:16991 name: deoxyribonucleic acids alt_id: CHEBI:21123 alt_id: CHEBI:4291 alt_id: CHEBI:13302 alt_id: CHEBI:33698 def: "High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms." [] synonym: "DNS" RELATED [ChEBI:] synonym: "Desoxyribonukleinsaeure" RELATED [ChEBI:] synonym: "thymus nucleic acid" RELATED [ChEBI:] synonym: "(Deoxyribonucleotide)m" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n" RELATED [KEGG COMPOUND:] synonym: "(Deoxyribonucleotide)n+m" RELATED [KEGG COMPOUND:] synonym: "DNA" RELATED [KEGG COMPOUND:] synonym: "DNAn" RELATED [KEGG COMPOUND:] synonym: "DNAn+1" RELATED [KEGG COMPOUND:] synonym: "Deoxyribonucleic acid" RELATED [KEGG COMPOUND:] synonym: "DNA" RELATED [IntEnz:] synonym: "DNA" RELATED [IUPAC:] synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "desoxyribose nucleic acid" RELATED [ChemIDplus:] xref: ChemIDplus:9007-49-2 "CAS Registry Number" xref: KEGG COMPOUND:9007-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C00039 "KEGG COMPOUND" is_a: CHEBI:33696 [Term] id: CHEBI:50298 name: canonical deoxyribonucleotide residues synonym: "canonical deoxyribonucleotide residue" RELATED [ChEBI:] is_a: CHEBI:50297 relationship: is_part_of CHEBI:16991 [Term] id: CHEBI:33793 name: canonical deoxyribonucleoside residues synonym: "common 2'-deoxyribonucleoside residue" RELATED [CBN:] synonym: "common 2'-deoxyribonucleoside residues" RELATED [CBN:] synonym: "dN" RELATED [CBN:] synonym: "dNuc" RELATED [CBN:] synonym: "standard deoxyribonucleoside residues" RELATED [ChEBI:] is_a: CHEBI:33791 relationship: is_part_of CHEBI:16991 [Term] id: CHEBI:33791 name: canonical nucleoside residues synonym: "common nucleoside residues" RELATED [CBN:] synonym: "nucleoside residue" RELATED [CBN:] synonym: "standard nucleoside residues" RELATED [ChEBI:] relationship: is_part_of CHEBI:33696 is_a: CHEBI:50320 [Term] id: CHEBI:48010 name: locked nucleic acids def: "Nucleic acid polymers where the residues contain 'locked' deoxyribose units and are linked by phosphodiester bonds. The deoxyribose unit conformation is 'locked' by a 2'-C,4'-C-oxymethylene link." [] synonym: "LNA" RELATED [ChEBI:] synonym: "locked nucleic acid" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:48011 name: locked nucleic acid residues def: "Nucleic acid residues that contain 'locked' deoxyribose units." [] synonym: "LNA residues" RELATED [ChEBI:] synonym: "locked nucleic acid residue" RELATED [ChEBI:] relationship: is_part_of CHEBI:48010 [Term] id: CHEBI:48015 name: glycol nucleic acids def: "Nucleic acid polymers where the residues have an acyclic three-carbon propylene glycol phosphodiester backbone." [] synonym: "GNA" RELATED [ChEBI:] synonym: "glycerol nucleic acids" RELATED [ChEBI:] synonym: "glycol nucleic acid" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:48016 name: (R)-glycol nucleic acids def: "Glycol nucleic acids with an (R) chiral centre in the glycol backbone. They can be synthetically derived from (R)-(+)-glycidol." [] synonym: "(R)-GNA" RELATED [ChEBI:] synonym: "(R)-glycerol nucleic acids" RELATED [ChEBI:] synonym: "(R)-glycol nucleic acid" RELATED [ChEBI:] is_a: CHEBI:48015 [Term] id: CHEBI:48017 name: (S)-glycol nucleic acids def: "Glycol nucleic acids with an (S) chiral centre in the glycol backbone. They can be synthetically derived from (S)-(+)-glycidol." [] synonym: "(S)-GNA" RELATED [ChEBI:] synonym: "(S)-glycerol nucleic acids" RELATED [ChEBI:] synonym: "(S)-glycol nucleic acid" RELATED [ChEBI:] is_a: CHEBI:48015 [Term] id: CHEBI:48019 name: threose nucleic acids def: "Nucleic acids that have threose instead of ribose or deoxyribose in their sugar-phosphate backbones." [] synonym: "(L)-alpha-threofuranosyl nucleic acids" RELATED [ChEBI:] synonym: "TNA" RELATED [ChEBI:] synonym: "threose nucleic acid" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:48021 name: peptide nucleic acids def: "Nucleic acids where the sugar-phosphate backbone has been replaced by a neutral polyamide backbone such as N-(2-aminoethyl)glycine units." [] synonym: "PNA" RELATED [ChEBI:] synonym: "peptide nucleic acid" RELATED [ChEBI:] is_a: CHEBI:33696 [Term] id: CHEBI:50297 name: canonical nucleotide residues synonym: "canonical nucleotide residue" RELATED [ChEBI:] relationship: is_part_of CHEBI:33696 is_a: CHEBI:50319 [Term] id: CHEBI:23612 name: deoxyadenosine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:19239 name: 2'-deoxyadenosine phosphates is_a: CHEBI:23612 [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphates is_a: CHEBI:19239 [Term] id: CHEBI:19843 name: 3'-deoxyadenosine phosphates is_a: CHEBI:23612 [Term] id: CHEBI:27488 name: 3'-amino-3'-deoxy-AMP alt_id: CHEBI:19840 alt_id: CHEBI:1334 is_a: CHEBI:19843 [Term] id: CHEBI:19842 name: 3'-deoxy-AMP is_a: CHEBI:19843 [Term] id: CHEBI:23625 name: deoxyguanosine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:23630 name: deoxyinosine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:23523 name: cytidine phosphates is_a: CHEBI:25608 is_a: CHEBI:23524 [Term] id: CHEBI:23518 name: cytidine 3'-phosphates is_a: CHEBI:23523 [Term] id: CHEBI:23521 name: cytidine 5'-phosphates is_a: CHEBI:23523 [Term] id: CHEBI:37563 name: CTP(4-) synonym: "ctp" RELATED [ChEBI:] synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12N3O14P3" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10H2/q-4" RELATED InChI [ChEBI:] xref: Gmelin:1265115 "Gmelin Registry Number" xref: Beilstein:4732530 "Beilstein Registry Number" is_a: CHEBI:23521 relationship: is_conjugate_base_of CHEBI:17677 [Term] id: CHEBI:27237 name: uridine phosphates is_a: CHEBI:25608 is_a: CHEBI:27242 [Term] id: CHEBI:27232 name: uridine 5'-phosphates is_a: CHEBI:27237 [Term] id: CHEBI:46398 name: UTP(4-) alt_id: CHEBI:46397 alt_id: CHEBI:37567 synonym: "URIDINE 5'-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "utp" RELATED [ChEBI:] synonym: "C9H11N2O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4" RELATED InChI [ChEBI:] xref: MSDchem:UTP "MSDchem" xref: Gmelin:336589 "Gmelin Registry Number" xref: Beilstein:5204708 "Beilstein Registry Number" is_a: CHEBI:27232 relationship: is_conjugate_base_of CHEBI:15713 [Term] id: CHEBI:1954 name: 5'-acylphosphouridines is_a: CHEBI:27232 [Term] id: CHEBI:1957 name: 5'-butyrylphosphouridine is_a: CHEBI:1954 [Term] id: CHEBI:44070 name: 5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate) is_a: CHEBI:27232 [Term] id: CHEBI:45805 name: 2-thiouridine 5'-phosphate is_a: CHEBI:26978 is_a: CHEBI:27232 [Term] id: CHEBI:23641 name: deoxyuridine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:23621 name: deoxycytidine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:37092 name: 2'-deoxycytidine phosphates is_a: CHEBI:23621 [Term] id: CHEBI:37093 name: 3'-deoxycytidine phosphates is_a: CHEBI:23621 [Term] id: CHEBI:22256 name: adenosine phosphates is_a: CHEBI:25608 is_a: CHEBI:22260 [Term] id: CHEBI:22251 name: adenosine bisphosphates is_a: CHEBI:22256 is_a: CHEBI:37123 [Term] id: CHEBI:28355 name: adenosine 2',5'-bisphosphate alt_id: CHEBI:22238 alt_id: CHEBI:2473 is_a: CHEBI:22251 [Term] id: CHEBI:848 name: 2'-phosphoadenylyl sulfate relationship: has_functional_parent CHEBI:28355 relationship: has_functional_parent CHEBI:17709 [Term] id: CHEBI:17985 name: adenosine 3',5'-bismonophosphate alt_id: CHEBI:22240 alt_id: CHEBI:2475 alt_id: CHEBI:13735 synonym: "adenosine 3',5'-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phosphoadenylate" RELATED [ChEBI:] synonym: "3'-Phosphoadenylate" RELATED [KEGG COMPOUND:] synonym: "Adenosine 3',5'-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "PAP" RELATED [KEGG COMPOUND:] synonym: "Phosphoadenosine phosphate" RELATED [KEGG COMPOUND:] synonym: "adenosine 3',5'-bisphosphate" RELATED [IntEnz:] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1053-73-2 "CAS Registry Number" xref: KEGG COMPOUND:C00054 "KEGG COMPOUND" is_a: CHEBI:22251 [Term] id: CHEBI:28450 name: 3'-phosphoadenylyl selenate alt_id: CHEBI:19856 alt_id: CHEBI:1354 is_a: CHEBI:26628 relationship: has_functional_parent CHEBI:17985 [Term] id: CHEBI:17980 name: 3'-phospho-5'-adenylyl sulfate alt_id: CHEBI:19857 alt_id: CHEBI:1353 alt_id: CHEBI:11680 alt_id: CHEBI:11679 synonym: "3'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [ChEBI:] synonym: "3'-phosphoadenosine 5'-phosphosulfate" RELATED [ChEBI:] synonym: "3'-Phospho-5'-adenylyl sulfate" EXACT [KEGG COMPOUND:] synonym: "3'-Phosphoadenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "3'-Phosphoadenylyl sulfate" RELATED [KEGG COMPOUND:] synonym: "PAPS" RELATED [KEGG COMPOUND:] synonym: "C10H15N5O13P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:482-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C00053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17709 relationship: has_functional_parent CHEBI:17985 [Term] id: CHEBI:37240 name: adenosine 3',5'-bisphosphates is_a: CHEBI:22251 [Term] id: CHEBI:37096 name: adenosine 5'-phosphates is_a: CHEBI:22256 [Term] id: CHEBI:16406 name: 5'-acylphosphoadenosines alt_id: CHEBI:20492 alt_id: CHEBI:12058 alt_id: CHEBI:1952 synonym: "5'-acylphosphoadenosine" RELATED [IntEnz:] is_a: CHEBI:37096 [Term] id: CHEBI:37666 name: 5'-acetylphosphoadenosine alt_id: CHEBI:1951 alt_id: CHEBI:2405 synonym: "5'-O-[acetoxy(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Acetylphosphoadenosine" EXACT [KEGG COMPOUND:] synonym: "Acetyl adenylate" RELATED [KEGG COMPOUND:] synonym: "C12H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1/f/h21H,13H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05993 "KEGG COMPOUND" is_a: CHEBI:16406 [Term] id: CHEBI:1955 name: 5'-benzoylphosphoadenosine is_a: CHEBI:16406 [Term] id: CHEBI:17709 name: 5'-adenylyl sulfate alt_id: CHEBI:13743 alt_id: CHEBI:13741 alt_id: CHEBI:40562 alt_id: CHEBI:22247 alt_id: CHEBI:12059 alt_id: CHEBI:2486 synonym: "5'-adenylyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine phosphosulfate" RELATED [ChemIDplus:] synonym: "ADENOSINE-5'-PHOSPHOSULFATE" RELATED [MSDchem:] synonym: "APS" RELATED [KEGG COMPOUND:] synonym: "Adenosine 5'-phosphosulfate" RELATED [KEGG COMPOUND:] synonym: "Adenylylsulfate" RELATED [KEGG COMPOUND:] synonym: "C10H14N5O10PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:485-84-7 "CAS Registry Number" xref: MSDchem:ADX "MSDchem" xref: KEGG COMPOUND:C00224 "KEGG COMPOUND" is_a: CHEBI:37096 is_a: CHEBI:16826 is_a: CHEBI:37875 [Term] id: CHEBI:28898 name: bis(5'-adenosyl) pentaphosphate alt_id: CHEBI:3120 alt_id: CHEBI:22002 is_a: CHEBI:37096 is_a: CHEBI:37102 [Term] id: CHEBI:34897 name: adenosine 5'-(hexanoyl phosphate) is_a: CHEBI:37096 [Term] id: CHEBI:30616 name: ATP(4-) synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "atp" RELATED [IUPAC:] synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1/fC10H12N5O13P3/h11H2/q-4" RELATED InChI [ChEBI:] xref: Gmelin:342798 "Gmelin Registry Number" xref: Beilstein:3581767 "Beilstein Registry Number" is_a: CHEBI:37096 relationship: is_conjugate_base_of CHEBI:15422 [Term] id: CHEBI:50105 name: TNP-ATP(5-) synonym: "2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12N8O19P3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]4OC5(O[C@@H]34)C(=C[C-](C=C5N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1/p-4/t7-,11-,12-,15-/m1/s1/fC16H12N8O19P3/h17H2/q-5" RELATED InChI [ChEBI:] xref: ChemIDplus:61368-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:30616 relationship: is_conjugate_base_of CHEBI:50104 [Term] id: CHEBI:2485 name: adenylyl selenate is_a: CHEBI:37096 [Term] id: CHEBI:47785 name: AMP-PNP synonym: "5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine" RELATED [ChEBI:] synonym: "AMPPNP" RELATED [ChEBI:] synonym: "Adenylyl imidodiphosphate" RELATED [ChemIDplus:] synonym: "adenyl-5'-yl imidodiphosphate" RELATED [ChEBI:] synonym: "gamma-Imino-ATP" RELATED [ChemIDplus:] synonym: "C10H17N6O12P3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1/f/h15,19-20,22,24H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:1064472 "Beilstein Registry Number" xref: ChemIDplus:25612-73-1 "CAS Registry Number" is_a: CHEBI:37096 [Term] id: CHEBI:37097 name: adenosine 3'-phosphates is_a: CHEBI:22256 [Term] id: CHEBI:24455 name: guanosine phosphates is_a: CHEBI:25608 is_a: CHEBI:24458 [Term] id: CHEBI:37120 name: guanosine 3'-phosphates is_a: CHEBI:24455 [Term] id: CHEBI:37121 name: guanosine 5'-phosphates is_a: CHEBI:24455 [Term] id: CHEBI:15996 name: GTP alt_id: CHEBI:24451 alt_id: CHEBI:13342 alt_id: CHEBI:42934 alt_id: CHEBI:5234 synonym: "5'-GTP" RELATED [ChemIDplus:] synonym: "H4gtp" RELATED [ChEBI:] synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus:] synonym: "guanosine triphosphate" RELATED [ChemIDplus:] synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "GTP" EXACT [KEGG COMPOUND:] synonym: "Guanosine 5'-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H16N5O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20,22,24H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1201437 "Beilstein Registry Number" xref: Beilstein:74004 "Beilstein Registry Number" xref: ChemIDplus:86-01-1 "CAS Registry Number" xref: MSDchem:GTP "MSDchem" xref: KEGG COMPOUND:86-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C00044 "KEGG COMPOUND" is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:37565 [Term] id: CHEBI:43000 name: guanosine 5'-[gamma-thio]triphosphate alt_id: CHEBI:42996 alt_id: CHEBI:5235 synonym: "GTP-gamma-S" RELATED [ChEBI:] synonym: "5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE" RELATED [MSDchem:] synonym: "GTP gamma S" RELATED [ChemIDplus:] synonym: "GTP-gamma-S" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-(gamma-S)triphosphate" RELATED [ChemIDplus:] synonym: "Guanosine 5'-O-(3-thiotriphosphate)" RELATED [ChemIDplus:] synonym: "gamma-Thio-GTP" RELATED [ChEBI:] synonym: "guanosine 5'-(tetrahydrogen 5-thiotriphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16N5O13P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19,21,23-24H,11H2" RELATED InChI [ChEBI:] xref: MSDchem:GSP "MSDchem" xref: ChemIDplus:37589-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C01806 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15996 is_a: CHEBI:37413 [Term] id: CHEBI:50210 name: 7-methyl-GTP synonym: "7-methylguanosine 5'-(trihydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methylguanosine 5'-triphosphate" RELATED [ChemIDplus:] synonym: "7-methylguanosine triphosphate" RELATED [ChemIDplus:] synonym: "m(7)GTP" RELATED [ChemIDplus:] synonym: "C11H18N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/t4-,6-,7-,10-/m1/s1/f/h14,20,23,25H,12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:26554-26-7 "CAS Registry Number" xref: Beilstein:4083086 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15996 is_a: CHEBI:37121 relationship: is_conjugate_base_of CHEBI:50226 [Term] id: CHEBI:37565 name: GTP(4-) synonym: "gtp" RELATED [ChEBI:] synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N5O14P3" RELATED FORMULA [ChEBI:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1/fC10H12N5O14P3/h14H,11H2/q-4" RELATED InChI [ChEBI:] xref: Gmelin:1264613 "Gmelin Registry Number" xref: Beilstein:5211792 "Beilstein Registry Number" is_a: CHEBI:37121 relationship: is_conjugate_base_of CHEBI:15996 [Term] id: CHEBI:50226 name: 7-methyl-GTP(1+) synonym: "7-methylguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H19N5O14P3" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1/fC11H19N5O14P3/h14,20-21,23,25H,12H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:4081212 "Beilstein Registry Number" is_a: CHEBI:37121 relationship: is_conjugate_acid_of CHEBI:50210 [Term] id: CHEBI:37124 name: guanosine bisphosphates is_a: CHEBI:24455 is_a: CHEBI:37123 [Term] id: CHEBI:17633 name: guanosine 3',5'-bis(diphosphate) alt_id: CHEBI:5565 alt_id: CHEBI:24445 alt_id: CHEBI:14376 alt_id: CHEBI:42747 synonym: "guanosine 3',5'-bis(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine 3',5'-bis(diphosphate)" EXACT [KEGG COMPOUND:] synonym: "Guanosine 3'-diphosphate 5'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "Guanosine 5'-diphosphate,3'-diphosphate" RELATED [KEGG COMPOUND:] synonym: "guanosine 3',5'-bis(diphosphate)" EXACT [IntEnz:] synonym: "GUANOSINE-5',3'-TETRAPHOSPHATE" RELATED [MSDchem:] synonym: "C10H17N5O17P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18-19,21-22,24,26H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01228 "KEGG COMPOUND" xref: MSDchem:G4P "MSDchem" is_a: CHEBI:37124 [Term] id: CHEBI:16690 name: guanosine 3'-diphosphate 5'-triphosphate alt_id: CHEBI:24446 alt_id: CHEBI:5566 alt_id: CHEBI:14378 is_a: CHEBI:37124 [Term] id: CHEBI:24843 name: inosine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:1953 name: 5'-acylphosphoinosines is_a: CHEBI:24843 [Term] id: CHEBI:1956 name: 5'-butyrylphosphoinosine is_a: CHEBI:1953 [Term] id: CHEBI:27329 name: xanthosine phosphates is_a: CHEBI:25608 [Term] id: CHEBI:37056 name: nucleoside tetraphosphates is_a: CHEBI:25608 [Term] id: CHEBI:37057 name: 2'-deoxyribonucleoside tetraphosphates is_a: CHEBI:37056 [Term] id: CHEBI:37061 name: pyrimidine deoxyribonucleoside tetraphosphates is_a: CHEBI:37060 is_a: CHEBI:37057 [Term] id: CHEBI:37064 name: purine deoxyribonucleoside tetraphosphates is_a: CHEBI:37059 is_a: CHEBI:37057 [Term] id: CHEBI:37058 name: ribonucleoside tetraphosphates is_a: CHEBI:37056 [Term] id: CHEBI:37063 name: purine ribonucleoside tetraphosphates is_a: CHEBI:37059 is_a: CHEBI:37058 [Term] id: CHEBI:37062 name: pyrimidine ribonucleoside tetraphosphates is_a: CHEBI:37060 is_a: CHEBI:37058 [Term] id: CHEBI:37059 name: purine nucleoside tetraphosphates is_a: CHEBI:37056 [Term] id: CHEBI:37060 name: pyrimidine nucleoside tetraphosphates is_a: CHEBI:37056 [Term] id: CHEBI:37102 name: nucleoside pentaphosphates is_a: CHEBI:25608 [Term] id: CHEBI:37123 name: nucleoside bisphosphates is_a: CHEBI:25608 [Term] id: CHEBI:16612 name: 5'-phosphonucleoside 3'-diphosphates alt_id: CHEBI:1978 alt_id: CHEBI:12066 alt_id: CHEBI:20497 is_a: CHEBI:37123 [Term] id: CHEBI:14380 name: guanosine 5'-diphosphate 3'-diphosphate is_a: CHEBI:37123 [Term] id: CHEBI:37413 name: nucleoside triphosphate analogues is_a: CHEBI:25608 [Term] id: CHEBI:1963 name: guanosine 5'-[beta,gamma-methylene]triphosphate synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-Guanosyl-methylene-triphosphate" RELATED [KEGG COMPOUND:] synonym: "C11H18N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h15,20-21,23,25H,12H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06500 "KEGG COMPOUND" is_a: CHEBI:37413 [Term] id: CHEBI:40532 name: adenosine 5'-[beta,gamma-methylene]triphosphate alt_id: CHEBI:40528 alt_id: CHEBI:35066 alt_id: CHEBI:40493 synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine 5'-beta,gamma-mu-methylenetriphosphate" RELATED [CBN:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER" RELATED [MSDchem:] synonym: "AMP-PCP" RELATED [KEGG COMPOUND:] synonym: "beta,gamma-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE" EXACT [MSDchem:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22,24H,12H2" RELATED InChI [ChEBI:] xref: MSDchem:ACP "MSDchem" xref: KEGG COMPOUND:C13741 "KEGG COMPOUND" xref: MSDchem:ABG "MSDchem" is_a: CHEBI:37413 [Term] id: CHEBI:42775 name: 2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate synonym: "2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE" RELATED [MSDchem:] synonym: "2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18N5O12P3" RELATED FORMULA [MSDchem:] synonym: "NC1=Nc2c(ncn2[C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O3)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1/f/h15,19-20,22,24H,12H2" RELATED InChI [ChEBI:] xref: MSDchem:GGH "MSDchem" is_a: CHEBI:37413 [Term] id: CHEBI:35056 name: adenosine 5'-[alpha,beta-methylene]triphosphate synonym: "5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Methylene ATP" RELATED [KEGG COMPOUND:] synonym: "C11H18N5O12P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1/f/h19,21,23-24H,12H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13740 "KEGG COMPOUND" is_a: CHEBI:37413 [Term] id: CHEBI:45058 name: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one is_a: CHEBI:46813 is_a: CHEBI:37413 is_a: CHEBI:48535 [Term] id: CHEBI:38310 name: nucleoside diphosphate analogues synonym: "nucleoside diphosphate analogue" RELATED [ChEBI:] is_a: CHEBI:25608 [Term] id: CHEBI:40730 name: adenosine 5'-methylenediphosphate alt_id: CHEBI:40387 alt_id: CHEBI:40720 synonym: "5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)" RELATED [ChemIDplus:] synonym: "Adenosine, 5'-(trihydrogen methylenebis(phosphonate))" RELATED [ChemIDplus:] synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER" RELATED [MSDchem:] synonym: "C11H17N5O9P2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22H,12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3768-14-7 "CAS Registry Number" xref: Beilstein:633678 "Beilstein Registry Number" xref: MSDchem:A12 "MSDchem" xref: MSDchem:AP2 "MSDchem" is_a: CHEBI:38310 [Term] id: CHEBI:44124 name: 5'-O-[(R)-hydroxy(\{(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl\}methyl)phosphoryl]adenosine is_a: CHEBI:48103 is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:40730 [Term] id: CHEBI:45870 name: 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide is_a: CHEBI:48103 relationship: has_functional_parent CHEBI:40730 is_a: CHEBI:48890 [Term] id: CHEBI:48103 name: dinucleotide analogues is_a: CHEBI:25608 [Term] id: CHEBI:45775 name: [(2S,3S,5R)-3-[(2S)-3-(\{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl\}amino)-2-methyl-3-oxopropyl]-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:48103 [Term] id: CHEBI:48208 name: nucleoside monophosphate analogues is_a: CHEBI:25608 [Term] id: CHEBI:41735 name: [(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:48208 is_a: CHEBI:24129 [Term] id: CHEBI:26394 name: purine nucleosides synonym: "purine nucleoside" RELATED [ChEBI:] is_a: CHEBI:33838 is_a: CHEBI:26401 [Term] id: CHEBI:26399 name: purine ribonucleosides is_a: CHEBI:26394 is_a: CHEBI:18254 [Term] id: CHEBI:22260 name: adenosines is_a: CHEBI:26399 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:16335 name: adenosine alt_id: CHEBI:2472 alt_id: CHEBI:40558 alt_id: CHEBI:22237 alt_id: CHEBI:13734 alt_id: CHEBI:40906 alt_id: CHEBI:40825 synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "Ade-Rib" RELATED [CBN:] synonym: "Adenosin" RELATED [ChEBI:] synonym: "Ado" RELATED [CBN:] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Adenosine" EXACT [KEGG COMPOUND:] synonym: "ADENOSINE" EXACT [MSDchem:] synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: Gmelin:53385 "Gmelin Registry Number" xref: ChemIDplus:58-61-7 "CAS Registry Number" xref: NIST Chemistry WebBook:58-61-7 "CAS Registry Number" xref: Beilstein:93029 "Beilstein Registry Number" xref: KEGG COMPOUND:58-61-7 "CAS Registry Number" xref: KEGG COMPOUND:C00212 "KEGG COMPOUND" xref: MSDchem:ADN "MSDchem" relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:22260 [Term] id: CHEBI:47133 name: 5'-chloro-5'-deoxyadenosine synonym: "5'-CHLORO-5'-DEOXYADENOSINE" EXACT [MSDchem:] synonym: "5'-chloro-5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-chloroadenosine" RELATED [ChemIDplus:] synonym: "C10H12ClN5O3" RELATED FORMULA [ChEBI:] xref: MSDchem:5CD "MSDchem" xref: Beilstein:624885 "Beilstein Registry Number" xref: Gmelin:697760 "Gmelin Registry Number" xref: ChemIDplus:892-48-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16335 is_a: CHEBI:22260 [Term] id: CHEBI:43716 name: 5'-O-sulfamoyladenosine is_a: CHEBI:48199 relationship: has_functional_parent CHEBI:16335 [Term] id: CHEBI:24909 name: hydrocarbyladenosines is_a: CHEBI:22260 [Term] id: CHEBI:19718 name: 2-methylthio-N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 [Term] id: CHEBI:19719 name: 2-methylthio-N(6)-isopentyladenosine is_a: CHEBI:24909 [Term] id: CHEBI:21867 name: N(6)-(3-methylbut-2-enyl)adenosine is_a: CHEBI:24909 [Term] id: CHEBI:25273 name: methyladenosines is_a: CHEBI:24909 [Term] id: CHEBI:16020 name: 1-methyladenosine alt_id: CHEBI:11266 alt_id: CHEBI:643 alt_id: CHEBI:19061 synonym: "1-methyladenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyladenosine" EXACT [IntEnz:] synonym: "1-Methyladenosine" EXACT [KEGG COMPOUND:] synonym: "C11H15N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CN=C2N(C=NC2=C1N)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h4-5,7-8,11,17-19H,2-3,12H2,1H3/t5-,7-,8-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15763-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02494 "KEGG COMPOUND" is_a: CHEBI:25273 [Term] id: CHEBI:19688 name: 2-methyladenosine is_a: CHEBI:25273 [Term] id: CHEBI:28284 name: N(6),N(6)-dimethyladenosine alt_id: CHEBI:21856 alt_id: CHEBI:7404 is_a: CHEBI:25273 [Term] id: CHEBI:21891 name: N(6)-methyladenosine is_a: CHEBI:25273 [Term] id: CHEBI:26953 name: thioadenosines is_a: CHEBI:22260 [Term] id: CHEBI:17509 name: 5'-S-methyl-5'-thioadenosine alt_id: CHEBI:1966 alt_id: CHEBI:44181 alt_id: CHEBI:1986 alt_id: CHEBI:14605 alt_id: CHEBI:12055 alt_id: CHEBI:12771 alt_id: CHEBI:20494 alt_id: CHEBI:20491 alt_id: CHEBI:12064 synonym: "5'-deoxy-5'-(methylsulfanyl)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "5'-Deoxy-5'-(methylthio)adenosine" RELATED [KEGG COMPOUND:] synonym: "5'-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "5-Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "MTA" RELATED [KEGG COMPOUND:] synonym: "Methylthioadenosine" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5'-thioadenosine" RELATED [KEGG COMPOUND:] synonym: "Thiomethyladenosine" RELATED [KEGG COMPOUND:] synonym: "C11H15N5O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2457-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00170 "KEGG COMPOUND" xref: Beilstein:42420 "Beilstein Registry Number" is_a: CHEBI:26953 is_a: CHEBI:26953 [Term] id: CHEBI:36989 name: N-(adenosin-N(6)-ylcarbonyl)threonines is_a: CHEBI:22260 [Term] id: CHEBI:21440 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine is_a: CHEBI:36989 [Term] id: CHEBI:21457 name: N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is_a: CHEBI:36989 [Term] id: CHEBI:21458 name: N-[(9-beta-D-ribofuranosylpurin-6-yl)-N-methylcarbamoyl]threonine is_a: CHEBI:36989 [Term] id: CHEBI:2481 name: adenosylcobinamide phosphate synonym: "Adenosyl cobinamide phosphate" RELATED [KEGG COMPOUND:] synonym: "C58H85CoN16O14P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(O)=O)C(N1[Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1/fC48H73N11O11P.C10H12N5O3.Co/h55,67-68H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06509 "KEGG COMPOUND" is_a: CHEBI:37466 relationship: has_functional_parent CHEBI:28956 is_a: CHEBI:22260 [Term] id: CHEBI:40467 name: 5'-\{[2-(aminooxy)ethyl](methyl)sulfonio\}-5'-deoxyadenosine synonym: "(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM" RELATED [MSDchem:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][2-(aminooxy)ethyl](methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C1321N6O4S" RELATED FORMULA [COMe:] synonym: "C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1/f/h14H2" RELATED InChI [ChEBI:] xref: Beilstein:9088644 "Beilstein Registry Number" xref: MSDchem:AAD "MSDchem" is_a: CHEBI:22260 is_a: CHEBI:26830 [Term] id: CHEBI:26404 name: puromycins is_a: CHEBI:25605 is_a: CHEBI:22260 [Term] id: CHEBI:28682 name: N-acetyl-O-demethylpuromycin alt_id: CHEBI:21570 alt_id: CHEBI:7159 is_a: CHEBI:26404 [Term] id: CHEBI:28588 name: N-acetylpuromycin alt_id: CHEBI:7221 alt_id: CHEBI:21628 is_a: CHEBI:26404 [Term] id: CHEBI:17161 name: O-demethylpuromycin alt_id: CHEBI:7682 alt_id: CHEBI:21952 alt_id: CHEBI:12713 synonym: "3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Demethylpuromycin" EXACT [KEGG COMPOUND:] synonym: "O-demethylpuromycin" EXACT [IntEnz:] synonym: "C21H27N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CC4=CC=C(O)C=C4)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:21708-87-2 "CAS Registry Number" xref: KEGG COMPOUND:C02864 "KEGG COMPOUND" is_a: CHEBI:26404 [Term] id: CHEBI:17939 name: puromycin alt_id: CHEBI:26402 alt_id: CHEBI:14970 alt_id: CHEBI:8641 synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus:] synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" RELATED [ChEBI:] synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" RELATED [ChEBI:] synonym: "puromycin" EXACT [IntEnz:] synonym: "Puromycin" EXACT [KEGG COMPOUND:] synonym: "C22H29N7O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)N3C=NC4=C3N=CN=C4N(C)C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:53-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C01610 "KEGG COMPOUND" is_a: CHEBI:26404 [Term] id: CHEBI:15625 name: S-adenosylmethioninamine alt_id: CHEBI:22035 alt_id: CHEBI:8947 alt_id: CHEBI:12762 alt_id: CHEBI:10906 alt_id: CHEBI:12743 synonym: "(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-adenosylmethioninamine" EXACT [JCBN:] synonym: "S-Adenosyl-3-methylthiopropylamine" RELATED [ChemIDplus:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt" RELATED [KEGG COMPOUND:] synonym: "S-Adenosylmethioninamine" EXACT [KEGG COMPOUND:] synonym: "C14H23N6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1/f/h16H2" RELATED InChI [ChEBI:] xref: ChemIDplus:22365-13-5 "CAS Registry Number" xref: Beilstein:4161053 "Beilstein Registry Number" xref: KEGG COMPOUND:C01137 "KEGG COMPOUND" is_a: CHEBI:26830 relationship: has_functional_parent CHEBI:16696 is_a: CHEBI:22260 [Term] id: CHEBI:15414 name: S-adenosyl-L-methionine alt_id: CHEBI:12760 alt_id: CHEBI:10786 alt_id: CHEBI:8946 alt_id: CHEBI:10833 alt_id: CHEBI:45607 alt_id: CHEBI:12742 alt_id: CHEBI:22036 alt_id: CHEBI:12757 synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN:] synonym: "AdoMet" RELATED [JCBN:] synonym: "SAM" RELATED [JCBN:] synonym: "SAMe" RELATED [ChemIDplus:] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC:] synonym: "Acylcarnitine" RELATED [KEGG COMPOUND:] synonym: "S-Adenosyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "S-Adenosylmethionine" RELATED [KEGG COMPOUND:] synonym: "S-adenosyl-L-methionine" EXACT [ChEBI:] synonym: "S-adenosylmethionine" RELATED [ChEBI:] synonym: "C15H23N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:29908-03-0 "CAS Registry Number" xref: Beilstein:3576439 "Beilstein Registry Number" xref: COMe:MOL000172 "COMe" xref: KEGG COMPOUND:29908-03-0 "CAS Registry Number" xref: KEGG COMPOUND:C00019 "KEGG COMPOUND" is_a: CHEBI:25230 is_a: CHEBI:26830 is_a: CHEBI:22260 is_a: CHEBI:23354 [Term] id: CHEBI:33440 name: (R)-S-adenosyl-L-methionine synonym: "(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:9671724 "Beilstein Registry Number" is_a: CHEBI:15414 [Term] id: CHEBI:33442 name: (S)-S-adenosyl-L-methionine synonym: "(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-ADENOSYLMETHIONINE" RELATED [MSDchem:] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI:] synonym: "C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1/fC15H23N6O5S/h24H,17H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:9671725 "Beilstein Registry Number" xref: MSDchem:SAM "MSDchem" is_a: CHEBI:15414 [Term] id: CHEBI:35485 name: adenosine 1-oxide synonym: "adenosine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosine N1-oxide" RELATED [ChEBI:] synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1160664 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:35580 [Term] id: CHEBI:44481 name: N-ethyl-1-(2-iodoadenin-9-yl)-1-deoxy-beta-D-ribofuranuronamide is_a: CHEBI:22260 is_a: CHEBI:37142 [Term] id: CHEBI:39740 name: 2-fluoroadenosine synonym: "2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" RELATED [MSDchem:] synonym: "2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-2-fluoro-9-beta-D-ribofuranosylpurine" RELATED [ChemIDplus:] synonym: "C10H12FN5O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:146-78-1 "CAS Registry Number" xref: MSDchem:2FA "MSDchem" xref: Beilstein:43956 "Beilstein Registry Number" xref: Gmelin:511577 "Gmelin Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:40179 name: 2',5'-dideoxy-5'-fluoroadenosine is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:12060 name: 5'-deoxy-5'-fluoroadenosine synonym: "5'-deoxy-5'-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5'-fluoro-5'-deoxyadenosine" RELATED [ChEBI:] synonym: "6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine" RELATED [ChEBI:] synonym: "9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine" RELATED [ChEBI:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] xref: Beilstein:40576 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:39723 name: 2'-deoxy-2-fluoroadenosine synonym: "2'-deoxy-2-fluoroadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" RELATED [MSDchem:] synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:] xref: MSDchem:2FD "MSDchem" xref: Beilstein:3037776 "Beilstein Registry Number" is_a: CHEBI:22260 is_a: CHEBI:37143 [Term] id: CHEBI:41491 name: 9-[(5E)-5,6,7-trideoxy-7-\{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino\}-beta-D-ribo-hept-5-enofuranosyl]adenine is_a: CHEBI:22260 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:1958 name: 5'-dehydroadenosine synonym: "5'-Dehydroadenosine" EXACT [KEGG COMPOUND:] synonym: "5'-dehydroadenosine" EXACT [IntEnz:] synonym: "5'-deoxy-5'-oxoadenosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "C10H11N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3110-98-3 "CAS Registry Number" xref: Beilstein:564838 "Beilstein Registry Number" xref: KEGG COMPOUND:C11500 "KEGG COMPOUND" is_a: CHEBI:22260 [Term] id: CHEBI:24458 name: guanosines is_a: CHEBI:26399 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:16750 name: guanosine alt_id: CHEBI:14375 alt_id: CHEBI:5564 alt_id: CHEBI:42847 alt_id: CHEBI:42840 alt_id: CHEBI:24444 synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" RELATED [ChEBI:] synonym: "Guanosin" RELATED [ChEBI:] synonym: "Guo" RELATED [CBN:] synonym: "guanosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanosine" EXACT [KEGG COMPOUND:] synonym: "C10H13N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h14H,11H2" RELATED InChI [ChEBI:] xref: Gmelin:55323 "Gmelin Registry Number" xref: Beilstein:625911 "Beilstein Registry Number" xref: KEGG COMPOUND:118-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C00387 "KEGG COMPOUND" xref: ChemIDplus:118-00-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:24458 [Term] id: CHEBI:25307 name: methylguanosines is_a: CHEBI:24458 [Term] id: CHEBI:19062 name: 1-methylguanosine is_a: CHEBI:25307 [Term] id: CHEBI:19229 name: 2'-O-methylguanosine is_a: CHEBI:25307 [Term] id: CHEBI:19289 name: N(2),N(2)-dimethylguanosine is_a: CHEBI:25307 [Term] id: CHEBI:19702 name: N(2)-methylguanosine is_a: CHEBI:25307 [Term] id: CHEBI:20794 name: 7-methylguanosine is_a: CHEBI:25307 [Term] id: CHEBI:29098 name: Q alt_id: CHEBI:13421 alt_id: CHEBI:26471 is_a: CHEBI:20794 [Term] id: CHEBI:22792 name: beta-D-galactosylqueosine is_a: CHEBI:29098 [Term] id: CHEBI:22811 name: beta-D-mannosylqueosine is_a: CHEBI:29098 [Term] id: CHEBI:24844 name: inosines is_a: CHEBI:26399 [Term] id: CHEBI:19065 name: 1-methylinosine is_a: CHEBI:24844 [Term] id: CHEBI:27427 name: 5'-dehydroinosine alt_id: CHEBI:20495 alt_id: CHEBI:1969 synonym: "5'-deoxy-5'-oxoinosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "5'-Dehydroinosine" EXACT [KEGG COMPOUND:] synonym: "5'-Oxoinosine" RELATED [KEGG COMPOUND:] synonym: "C10H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:6873403 "Beilstein Registry Number" xref: KEGG COMPOUND:C01993 "KEGG COMPOUND" is_a: CHEBI:24844 [Term] id: CHEBI:17596 name: inosine alt_id: CHEBI:14456 alt_id: CHEBI:5927 alt_id: CHEBI:24841 alt_id: CHEBI:44407 synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC:] synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST Chemistry WebBook:] synonym: "Inosin" RELATED [ChEBI:] synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus:] synonym: "hypoxanthosine" RELATED [ChemIDplus:] synonym: "inosina" RELATED INN [ChemIDplus:] synonym: "inosine" RELATED INN [ChemIDplus:] synonym: "inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "inosinum" RELATED INN [ChemIDplus:] synonym: "Inosine" EXACT [KEGG COMPOUND:] synonym: "INOSINE" EXACT [MSDchem:] synonym: "C10H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Gmelin:489332 "Gmelin Registry Number" xref: NIST Chemistry WebBook:58-63-9 "CAS Registry Number" xref: Beilstein:624889 "Beilstein Registry Number" xref: KEGG COMPOUND:58-63-9 "CAS Registry Number" xref: KEGG COMPOUND:C00294 "KEGG COMPOUND" xref: ChemIDplus:58-63-9 "CAS Registry Number" xref: MSDchem:NOS "MSDchem" is_a: CHEBI:24844 [Term] id: CHEBI:48595 name: 5'-S-methyl-5'-thioinosine synonym: "5'-deoxy-5'-(methylsulfanyl)inosine" EXACT IUPAC_NAME [IUPAC:] synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol" RELATED [ChEBI:] synonym: "C11H14N4O4S" RELATED FORMULA [ChEBI:] synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:9643240 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17596 [Term] id: CHEBI:18255 name: nebularine alt_id: CHEBI:7490 alt_id: CHEBI:14969 synonym: "9-(beta-D-ribofuranosyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-D-Ribosylpurine" RELATED [KEGG COMPOUND:] synonym: "Nebularine" EXACT [KEGG COMPOUND:] synonym: "Purine nucleoside" RELATED [KEGG COMPOUND:] synonym: "Purine riboside" RELATED [KEGG COMPOUND:] synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:550-33-4 "CAS Registry Number" xref: KEGG COMPOUND:9030-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C01736 "KEGG COMPOUND" is_a: CHEBI:26399 [Term] id: CHEBI:45633 name: (2S)-2-amino-4-\{[1-(6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]sulfanyl\}butanoic acid is_a: CHEBI:26399 is_a: CHEBI:25230 [Term] id: CHEBI:44081 name: 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine is_a: CHEBI:26399 is_a: CHEBI:35666 [Term] id: CHEBI:47684 name: 9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone is_a: CHEBI:26399 is_a: CHEBI:25712 [Term] id: CHEBI:48136 name: xanthosines is_a: CHEBI:26399 [Term] id: CHEBI:18107 name: xanthosine alt_id: CHEBI:27327 alt_id: CHEBI:10066 alt_id: CHEBI:15323 synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [ChEBI:] synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthosine" EXACT [KEGG COMPOUND:] synonym: "xanthosine" EXACT [IntEnz:] synonym: "C10H12N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:146-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C01762 "KEGG COMPOUND" is_a: CHEBI:48136 [Term] id: CHEBI:49310 name: 7-methylxanthosine synonym: "7-methylxanthosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N4O6" RELATED FORMULA [ChEBI:] synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3NC(=O)NC(=O)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H15N4O6/h12-13H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3713375 "Beilstein Registry Number" xref: KEGG COMPOUND:C16352 "KEGG COMPOUND" is_a: CHEBI:48136 [Term] id: CHEBI:8612 name: psicofuranin is_a: CHEBI:26394 is_a: CHEBI:33950 [Term] id: CHEBI:45872 name: 9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 [Term] id: CHEBI:41867 name: 9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine is_a: CHEBI:26394 [Term] id: CHEBI:16009 name: 9-riburonosyladenine alt_id: CHEBI:12273 alt_id: CHEBI:2337 synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid" RELATED [ChemIDplus:] synonym: "9-beta-D-ribofuranuronosyl-9H-purin-6-amine" RELATED [IUPAC:] synonym: "9-beta-D-ribofuranuronosyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ado-5'-COOH" RELATED [ChemIDplus:] synonym: "adenosine 5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "adenosine-5'-carboxylic acid" RELATED [ChemIDplus:] synonym: "9-riburonosyladenine" EXACT [IntEnz:] synonym: "9-Riburonosyladenine" EXACT [KEGG COMPOUND:] synonym: "C10H11N5O5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1/f/h18H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3415-09-6 "CAS Registry Number" xref: Beilstein:627742 "Beilstein Registry Number" is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:17643 name: 9-riburonosylhypoxanthine alt_id: CHEBI:2338 alt_id: CHEBI:12274 synonym: "9-(beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Riburonosylhypoxanthine" EXACT [KEGG COMPOUND:] synonym: "9-riburonosylhypoxanthine" EXACT [IntEnz:] synonym: "C10H10N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](N2C=NC3=C2N=CNC3=O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6,10,15-16H,1H2,(H,11,12,18)/t4-,6-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11631 "KEGG COMPOUND" is_a: CHEBI:26394 relationship: has_functional_parent CHEBI:17368 [Term] id: CHEBI:26440 name: pyrimidine nucleosides is_a: CHEBI:33838 is_a: CHEBI:39447 [Term] id: CHEBI:39446 name: pyrimidine ribonucleosides alt_id: CHEBI:26445 alt_id: CHEBI:13784 alt_id: CHEBI:7263 is_a: CHEBI:26440 is_a: CHEBI:18254 [Term] id: CHEBI:17124 name: pyrimidine ribonucleoside alt_id: CHEBI:14983 alt_id: CHEBI:8678 is_a: CHEBI:39446 [Term] id: CHEBI:46938 name: zebularine synonym: "1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus:] synonym: "1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Zebularine" EXACT [ChemIDplus:] synonym: "pyrimidin-2-one beta-D-ribofuranoside" RELATED [ChemIDplus:] synonym: "pyrimidin-2-one beta-ribofuranoside" RELATED [ChemIDplus:] synonym: "pyrimidin-2-one ribonucleoside" RELATED [ChemIDplus:] synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3690-10-6 "CAS Registry Number" xref: Beilstein:751056 "Beilstein Registry Number" is_a: CHEBI:39446 [Term] id: CHEBI:41988 name: 3,4-dihydrozebularine relationship: has_functional_parent CHEBI:46938 [Term] id: CHEBI:23524 name: cytidines is_a: CHEBI:39446 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:19780 name: 2-thiocytidine synonym: "4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13N3O4S" RELATED FORMULA [ChemIDplus:] synonym: "NC1=NC(=S)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:13239-97-9 "CAS Registry Number" xref: Beilstein:542509 "Beilstein Registry Number" is_a: CHEBI:23524 [Term] id: CHEBI:20305 name: 4-acetylcytidine synonym: "C11H17N3O6" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1(N)NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:23524 [Term] id: CHEBI:17562 name: cytidine alt_id: CHEBI:14063 alt_id: CHEBI:41649 alt_id: CHEBI:4053 alt_id: CHEBI:23515 synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI:] synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "Cyd" RELATED [CBN:] synonym: "Cytidin" RELATED [ChEBI:] synonym: "Zytidin" RELATED [ChEBI:] synonym: "cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [MSDchem:] synonym: "Cytidine" EXACT [KEGG COMPOUND:] synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:65-46-3 "CAS Registry Number" xref: Gmelin:84763 "Gmelin Registry Number" xref: Beilstein:89173 "Beilstein Registry Number" xref: MSDchem:CTN "MSDchem" xref: KEGG COMPOUND:65-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C00475 "KEGG COMPOUND" xref: NIST Chemistry WebBook:65-46-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:23524 [Term] id: CHEBI:25294 name: methylcytidines is_a: CHEBI:23524 [Term] id: CHEBI:19228 name: 2'-O-methylcytidine synonym: "2'-O-methylcytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "O(2')-methylcytidine" RELATED [ChEBI:] synonym: "O(2')-Methylcytidine" RELATED [ChemIDplus:] synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=CC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-72-9 "CAS Registry Number" xref: Beilstein:619844 "Beilstein Registry Number" is_a: CHEBI:25294 [Term] id: CHEBI:20129 name: 3-methylcytidine synonym: "3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine" RELATED [ChEBI:] synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:] synonym: "CN1C(=N)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-64-9 "CAS Registry Number" xref: Beilstein:620605 "Beilstein Registry Number" is_a: CHEBI:25294 [Term] id: CHEBI:20607 name: 5-methylcytidine synonym: "C10H15N3O5" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-61-6 "CAS Registry Number" xref: Beilstein:89657 "Beilstein Registry Number" is_a: CHEBI:25294 [Term] id: CHEBI:31348 name: capecitabine synonym: "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester" RELATED [KEGG COMPOUND:] synonym: "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Capecitabine" EXACT [KEGG COMPOUND:] synonym: "Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate" RELATED [ChemIDplus:] synonym: "Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate" RELATED [IUPAC:] synonym: "C15H22FN3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22FN3O7/c1-2-3-4-5-25-15(24)18-12-8(16)6-19(14(23)17-12)13-11(22)10(21)9(7-20)26-13/h6,9-11,13,20-22H,2-5,7H2,1H3,(H,17,18,23,24)/t9-,10-,11-,13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:154361-50-9 "CAS Registry Number" xref: KEGG COMPOUND:154361-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C12650 "KEGG COMPOUND" xref: KEGG DRUG:D01223 "KEGG DRUG" is_a: CHEBI:23003 is_a: CHEBI:37143 is_a: CHEBI:23524 is_a: CHEBI:35610 [Term] id: CHEBI:38190 name: 5-fluorocytidine synonym: "5-fluorocytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12FN3O5" RELATED FORMULA [ChemIDplus:] synonym: "NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1/f/h11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2341-22-2 "CAS Registry Number" xref: Beilstein:621109 "Beilstein Registry Number" xref: Beilstein:621779 "Beilstein Registry Number" is_a: CHEBI:37143 is_a: CHEBI:23524 [Term] id: CHEBI:27242 name: uridines is_a: CHEBI:39446 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:25722 name: orotidine is_a: CHEBI:26447 is_a: CHEBI:27242 [Term] id: CHEBI:19928 name: 3-(3-amino-3-carboxypropyl)uridine is_a: CHEBI:27242 [Term] id: CHEBI:20530 name: 5-(carboxyhydroxymethyl)uridine is_a: CHEBI:27242 [Term] id: CHEBI:20556 name: 5-carboxymethylaminoethyluridine is_a: CHEBI:27242 [Term] id: CHEBI:20598 name: 5-methoxycarbonylmethyluridine is_a: CHEBI:27242 [Term] id: CHEBI:20601 name: 5-methoxyuridine is_a: CHEBI:27242 [Term] id: CHEBI:20605 name: 5-methylaminomethyluridine is_a: CHEBI:27242 [Term] id: CHEBI:23774 name: dihydrouridine is_a: CHEBI:27242 [Term] id: CHEBI:25347 name: methyluridines is_a: CHEBI:27242 [Term] id: CHEBI:19226 name: 2'-O-methyl-5-methyluridine is_a: CHEBI:25347 [Term] id: CHEBI:19227 name: 2'-O-methyluridine is_a: CHEBI:25347 [Term] id: CHEBI:26978 name: thiouridines is_a: CHEBI:27242 [Term] id: CHEBI:20480 name: 4-thiouridine is_a: CHEBI:26978 [Term] id: CHEBI:20555 name: 5-carboxymethylaminoethyl-2-thiouridine is_a: CHEBI:26978 [Term] id: CHEBI:20596 name: 5-methoxyaminomethyl-2-thiouridine is_a: CHEBI:26978 [Term] id: CHEBI:20597 name: 5-methoxycarbonylmethyl-2-thiouridine is_a: CHEBI:26978 [Term] id: CHEBI:20602 name: 5-methyl-2-thiouridine synonym: "2-Thioribothymidine" RELATED [ChemIDplus:] synonym: "5-methyl-2-thiouridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl thiouridine" RELATED [ChEBI:] synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:] synonym: "CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:32738-09-3 "CAS Registry Number" is_a: CHEBI:26978 [Term] id: CHEBI:16704 name: uridine alt_id: CHEBI:15296 alt_id: CHEBI:27227 alt_id: CHEBI:46386 alt_id: CHEBI:9893 synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI:] synonym: "Urd" RELATED [CBN:] synonym: "Uridin" RELATED [ChemIDplus:] synonym: "uracil riboside" RELATED [UniProt:] synonym: "uridine" EXACT IUPAC_NAME [IUPAC:] synonym: "URIDINE" EXACT [MSDchem:] synonym: "Uridine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:397474 "Gmelin Registry Number" xref: Beilstein:754904 "Beilstein Registry Number" xref: ChemIDplus:58-96-8 "CAS Registry Number" xref: MSDchem:URI "MSDchem" xref: KEGG COMPOUND:58-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C00299 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:27242 [Term] id: CHEBI:39913 name: 5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl\}-5-methyluridine is_a: CHEBI:48135 relationship: has_functional_parent CHEBI:16704 [Term] id: CHEBI:27240 name: uridin-5-yloxyacetic acid is_a: CHEBI:27242 [Term] id: CHEBI:27241 name: methyl uridin-5-yloxyacetate is_a: CHEBI:27242 [Term] id: CHEBI:22905 name: blasticidins is_a: CHEBI:25605 is_a: CHEBI:26440 [Term] id: CHEBI:15353 name: blasticidin S alt_id: CHEBI:13917 alt_id: CHEBI:3137 alt_id: CHEBI:22904 synonym: "(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "blasticidin S" EXACT [IntEnz:] synonym: "Blasticidin S" EXACT [KEGG COMPOUND:] synonym: "4-[[3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3.4-tetradeoxy-beta-D-erythro-hex-2-enpyranuronic acid" RELATED [ChEBI:] synonym: "C17H26N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(N)=NC2=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2079-00-7 "CAS Registry Number" xref: KEGG COMPOUND:C02010 "KEGG COMPOUND" is_a: CHEBI:24127 is_a: CHEBI:22905 [Term] id: CHEBI:16251 name: deaminohydroxyblasticidin S alt_id: CHEBI:4341 alt_id: CHEBI:14106 alt_id: CHEBI:23568 synonym: "1-{4-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl}pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Desaminohydroxyblasticidin-S" RELATED [ChemIDplus:] synonym: "Deaminohydroxyblasticidin S" EXACT [KEGG COMPOUND:] synonym: "deaminohydroxyblasticidin S" EXACT [IntEnz:] synonym: "C17H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=O)NC2=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03860 "KEGG COMPOUND" is_a: CHEBI:22905 [Term] id: CHEBI:2413 name: acetylblasticidin S synonym: "(2S,3S,6R)-3-[3-acetamido-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylblasticidin S" EXACT [KEGG COMPOUND:] synonym: "C19H28N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(N)=NC2=O)NC(C)=O)C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11?,12-,15+,16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02808 "KEGG COMPOUND" is_a: CHEBI:22905 [Term] id: CHEBI:18254 name: ribonucleosides alt_id: CHEBI:13014 alt_id: CHEBI:21085 alt_id: CHEBI:4240 alt_id: CHEBI:26560 alt_id: CHEBI:13015 is_a: CHEBI:47019 is_a: CHEBI:33838 [Term] id: CHEBI:33494 name: nucleosidyl groups def: "A nucleosidyl group is a group formed by loss of OH from a nucleoside molecule." [] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:33838 [Term] id: CHEBI:24459 name: guanosyl groups def: "A guanosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of guanosine" [] synonym: "guanosyl" RELATED [ChEBI:] synonym: "guanosyl group" RELATED [ChEBI:] synonym: "C10H12N5O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:24849 name: inosyl groups def: "An inosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of inosine." [] synonym: "inosyl" RELATED [ChEBI:] synonym: "inosyl group" RELATED [ChEBI:] synonym: "C10H11N4O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:27002 name: thymidyl groups def: "A thymidyl group is a group formed by loss of a 3'- or 5'-hydroxy group from the deoxyribose moiety of thymidine." [] synonym: "thymidyl" RELATED [ChEBI:] synonym: "C10H13N2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:33505 name: adenosyl groups def: "An adenosyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of adenosine." [] synonym: "adenosyl" RELATED [ChEBI:] synonym: "adenosyl group" RELATED [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:22261 name: 5'-adenosyl group synonym: "1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenosyl group" RELATED [ChEBI:] synonym: "C10H12N5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33505 [Term] id: CHEBI:27243 name: uridyl groups def: "A uridyl group is a group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of uridine." [] synonym: "uridyl" RELATED [ChEBI:] synonym: "uridyl group" RELATED [ChEBI:] synonym: "C9H11N2O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:23525 name: cytidyl groups def: "Group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of cytidine." [] synonym: "cytidyl" RELATED [ChEBI:] synonym: "cytidyl group" RELATED [ChEBI:] synonym: "C9H12N3O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33494 [Term] id: CHEBI:15704 name: 6-alkylamino-7-beta-D-glucosylpurines alt_id: CHEBI:21879 alt_id: CHEBI:12668 alt_id: CHEBI:7414 is_a: CHEBI:21880 is_a: CHEBI:21731 [Term] id: CHEBI:20786 name: 7-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 is_a: CHEBI:15704 [Term] id: CHEBI:36979 name: N-glycosylpyridines is_a: CHEBI:21731 is_a: CHEBI:26421 [Term] id: CHEBI:25526 name: N-glycosylnicotinamides is_a: CHEBI:36979 relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:25533 name: N-glycosylnicotinates is_a: CHEBI:36979 relationship: has_functional_parent CHEBI:32544 [Term] id: CHEBI:15917 name: N-(D-glucopyranosyl)nicotinate alt_id: CHEBI:21720 alt_id: CHEBI:12598 synonym: "1-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-glucosylnicotinate" RELATED [IntEnz:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4157144 "Beilstein Registry Number" is_a: CHEBI:25533 relationship: is_conjugate_base_of CHEBI:7285 [Term] id: CHEBI:49125 name: N-(beta-D-glucosyl)nicotinate synonym: "1-beta-D-glucopyranosylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7390118 "Beilstein Registry Number" is_a: CHEBI:15917 relationship: is_conjugate_base_of CHEBI:49124 [Term] id: CHEBI:7285 name: N-(D-glucopyranosyl)nicotinic acid synonym: "3-carboxy-1-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16NO7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11?/m1/s1/fC12H16NO7/h18H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:25533 relationship: is_conjugate_acid_of CHEBI:15917 [Term] id: CHEBI:49124 name: N-(beta-D-glucosyl)nicotinic acid synonym: "3-carboxy-1-beta-D-glucopyranosylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glucosylnicotinate" RELATED [KEGG COMPOUND:] synonym: "C12H16NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1/fC12H16NO7/h18H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:6742482 "Beilstein Registry Number" xref: KEGG COMPOUND:C03003 "KEGG COMPOUND" is_a: CHEBI:7285 relationship: is_conjugate_acid_of CHEBI:49125 [Term] id: CHEBI:29114 name: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine alt_id: CHEBI:19368 alt_id: CHEBI:927 alt_id: CHEBI:11446 synonym: "1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine" RELATED [ChEBI:] synonym: "2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine" RELATED [KEGG COMPOUND:] synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" RELATED [IntEnz:] synonym: "C9H16N5O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1/f/h12,17-19H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01304 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:18413 name: 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine alt_id: CHEBI:11474 alt_id: CHEBI:971 synonym: "1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine" RELATED [IntEnz:] synonym: "1-(5'-Phosphoribosyl)-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-N-formylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosylformylglycinamidine" RELATED [KEGG COMPOUND:] synonym: "C8H16N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1/f/h9-11,15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04640 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:35359 [Term] id: CHEBI:929 name: 2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine is_a: CHEBI:21731 is_a: CHEBI:26563 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:18337 name: 5-amino-6-(5-phosphoribosylamino)uracil alt_id: CHEBI:2032 alt_id: CHEBI:12108 alt_id: CHEBI:20546 synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-6-(5'-phosphoribosylamino)uracil" RELATED [KEGG COMPOUND:] synonym: "5-Amino-6-(5-phosphoribosylamino)uracil" EXACT [KEGG COMPOUND:] synonym: "5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-amino-6-(5-phosphoribosylamino)uracil" EXACT [IntEnz:] synonym: "C9H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=C(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01268 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:22532 [Term] id: CHEBI:18349 name: N(1)-(5-phospho-D-ribosyl)glycinamide alt_id: CHEBI:1983 alt_id: CHEBI:20499 alt_id: CHEBI:12623 synonym: "5'-Phosphoribosylglycineamide" RELATED [ChemIDplus:] synonym: "N-glycyl-5-O-phosphono-D-ribofuranosylamine" RELATED [ChEBI:] synonym: "N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycineamide ribonucleotide" RELATED [ChemIDplus:] synonym: "Glycineamideribotide" RELATED [ChemIDplus:] synonym: "5'-Phosphoribosylglycinamide" RELATED [KEGG COMPOUND:] synonym: "GAR" RELATED [KEGG COMPOUND:] synonym: "Glycinamide ribonucleotide" RELATED [KEGG COMPOUND:] synonym: "N1-(5-Phospho-D-ribosyl)glycinamide" RELATED [KEGG COMPOUND:] synonym: "N(1)-(5-phospho-D-ribosyl)glycinamide" EXACT [IntEnz:] synonym: "C7H15N2O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03838 "KEGG COMPOUND" is_a: CHEBI:35159 is_a: CHEBI:21731 [Term] id: CHEBI:11515 name: 2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one synonym: "1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one" EXACT [IntEnz:] synonym: "2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" RELATED [IUBMB:] synonym: "C10H16N5O9P" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)=C(NC=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:38339 [Term] id: CHEBI:7091 name: N-(5-phospho-beta-D-ribosyl)anthranilic acid synonym: "N-(2-carboxyphenyl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:] synonym: "N-(5-Phosphoribosyl)anthranilic acid" RELATED [KEGG COMPOUND:] synonym: "NPRAT" RELATED [ChemIDplus:] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1/f/h16,18-19H" RELATED InChI [ChEBI:] xref: ChemIDplus:4220-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C04302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:18277 is_a: CHEBI:35159 is_a: CHEBI:21731 [Term] id: CHEBI:16805 name: [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid alt_id: CHEBI:11197 alt_id: CHEBI:577 alt_id: CHEBI:18972 synonym: "[1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phosphoribosyl)imidazol-4-ylacetic acid" RELATED [IntEnz:] synonym: "1-(5-Phosphoribosyl)imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "C10H15N2O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)n2cnc(CC(O)=O)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1/f/h13,17-18H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04437 "KEGG COMPOUND" is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:38307 [Term] id: CHEBI:38638 name: N-glycosyldihydrozeatins relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:21731 [Term] id: CHEBI:19967 name: 3-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:20823 name: 9-beta-D-glucosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:20836 name: 9-ribosyldihydrozeatin is_a: CHEBI:38638 [Term] id: CHEBI:26567 name: N-ribosyl-N(6)-isopentenyladenines is_a: CHEBI:38643 is_a: CHEBI:23530 is_a: CHEBI:21731 [Term] id: CHEBI:19716 name: 2-methylthio-9-ribosylzeatin is_a: CHEBI:26567 is_a: CHEBI:38645 [Term] id: CHEBI:19715 name: 2-methylthio-9-ribosyl-cis-zeatin is_a: CHEBI:19716 [Term] id: CHEBI:20835 name: 9-ribosyl-N(6)-isopentenyladenine is_a: CHEBI:26567 is_a: CHEBI:21731 [Term] id: CHEBI:20838 name: 9-ribosylzeatin is_a: CHEBI:26567 is_a: CHEBI:38645 [Term] id: CHEBI:20833 name: 9-ribosyl-cis-zeatin is_a: CHEBI:20838 [Term] id: CHEBI:38645 name: N-glycosylzeatins relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:21731 [Term] id: CHEBI:20821 name: 9-beta-D-glucosylzeatin is_a: CHEBI:24289 is_a: CHEBI:38645 [Term] id: CHEBI:20784 name: 7-beta-D-glucosylzeatin is_a: CHEBI:24289 is_a: CHEBI:38645 [Term] id: CHEBI:20783 name: 7-beta-D-glucosyl-cis-zeatin is_a: CHEBI:20784 [Term] id: CHEBI:20822 name: 9-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:24289 is_a: CHEBI:21731 [Term] id: CHEBI:20785 name: 7-beta-D-glucosyl-N(6)-isopentenyladenine is_a: CHEBI:24289 is_a: CHEBI:21731 [Term] id: CHEBI:39304 name: coformycins is_a: CHEBI:25605 is_a: CHEBI:39305 is_a: CHEBI:21731 [Term] id: CHEBI:27834 name: deoxycoformycin alt_id: CHEBI:23617 alt_id: CHEBI:4406 is_a: CHEBI:39304 [Term] id: CHEBI:27419 name: dehydrodeoxycoformycin alt_id: CHEBI:20812 alt_id: CHEBI:2325 is_a: CHEBI:39304 [Term] id: CHEBI:16213 name: coformycin alt_id: CHEBI:14013 alt_id: CHEBI:23358 alt_id: CHEBI:3810 synonym: "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "coformycin" EXACT [IntEnz:] synonym: "Coformycin" EXACT [KEGG COMPOUND:] synonym: "C11H16N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CNC[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:11033-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C01677 "KEGG COMPOUND" is_a: CHEBI:39304 [Term] id: CHEBI:16299 name: dehydrocoformycin alt_id: CHEBI:12269 alt_id: CHEBI:2324 alt_id: CHEBI:20811 synonym: "3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-oxocoformycin" RELATED [IntEnz:] synonym: "8-Oxocoformycin" RELATED [KEGG COMPOUND:] synonym: "C11H14N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CNCC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02243 "KEGG COMPOUND" is_a: CHEBI:39304 [Term] id: CHEBI:45760 name: 3-(5-phospho-2-deoxy-beta-D-ribofuranosyl)-2-oxo-1,3-diazaphenothiazine is_a: CHEBI:46980 is_a: CHEBI:21731 is_a: CHEBI:19569 [Term] id: CHEBI:44338 name: 1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-5-nitro-1H-indole-3-carboxamide is_a: CHEBI:21731 is_a: CHEBI:46921 is_a: CHEBI:35716 is_a: CHEBI:19569 [Term] id: CHEBI:47917 name: 1-ribosylbenzimidazoles is_a: CHEBI:21731 is_a: CHEBI:22715 [Term] id: CHEBI:16837 name: alpha-ribazole 5'-phosphate alt_id: CHEBI:45255 alt_id: CHEBI:45218 alt_id: CHEBI:30599 alt_id: CHEBI:21797 alt_id: CHEBI:7355 alt_id: CHEBI:12622 synonym: "5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate" RELATED [ChemIDplus:] synonym: "5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ribazole-5'-P" RELATED [ChemIDplus:] synonym: "PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER" RELATED [MSDchem:] synonym: "ALPHA-RIBAZOLE-5'-PHOSPHATE" RELATED [MSDchem:] synonym: "N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole" RELATED [ChemIDplus:] synonym: "alpha-ribazole 5'-phosphate" EXACT [IUBMB:] synonym: "N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "C14H19N2O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1/f/h19-20H" RELATED InChI [ChEBI:] xref: Beilstein:627989 "Beilstein Registry Number" xref: MSDchem:RIC "MSDchem" xref: MSDchem:RBZ "MSDchem" xref: ChemIDplus:975-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C04778 "KEGG COMPOUND" is_a: CHEBI:35159 is_a: CHEBI:47917 relationship: has_functional_parent CHEBI:10329 is_a: CHEBI:23809 [Term] id: CHEBI:10329 name: alpha-ribazole synonym: "5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ribazole" EXACT [IntEnz:] synonym: "N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "alpha-Ribazole" EXACT [KEGG COMPOUND:] synonym: "C14H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:132-13-8 "CAS Registry Number" xref: Beilstein:91101 "Beilstein Registry Number" xref: KEGG COMPOUND:C05775 "KEGG COMPOUND" is_a: CHEBI:47917 is_a: CHEBI:23809 [Term] id: CHEBI:39699 name: 1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:47917 is_a: CHEBI:35159 [Term] id: CHEBI:44927 name: 5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 is_a: CHEBI:47917 [Term] id: CHEBI:45269 name: 5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:35159 is_a: CHEBI:47917 [Term] id: CHEBI:41817 name: 5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole is_a: CHEBI:47917 is_a: CHEBI:35159 [Term] id: CHEBI:41292 name: 1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one is_a: CHEBI:47918 is_a: CHEBI:21731 [Term] id: CHEBI:44509 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole is_a: CHEBI:21731 is_a: CHEBI:19569 is_a: CHEBI:26455 is_a: CHEBI:35716 [Term] id: CHEBI:47919 name: 1-(2-deoxyribosyl)benzimidazoles is_a: CHEBI:21731 is_a: CHEBI:22715 [Term] id: CHEBI:43869 name: 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole is_a: CHEBI:47919 is_a: CHEBI:19569 [Term] id: CHEBI:46515 name: 9-beta-D-xylofuranosyladenine is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:45448 name: 5-iodo-5,6-dihydro-6-azatubercidin synonym: "(3R)-3-iodo-1-(beta-D-ribofuranosyl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE" RELATED [MSDchem:] synonym: "5-iodo-5,6-dihydro-6-azatubercidin" EXACT [ChEBI:] synonym: "7-iodo-7,8-dihydro-8-aza-7-deazaadenosine" RELATED [ChEBI:] synonym: "C10H14IN5O4" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] xref: MSDchem:RPP "MSDchem" is_a: CHEBI:38669 is_a: CHEBI:21731 is_a: CHEBI:37142 [Term] id: CHEBI:46493 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine is_a: CHEBI:19569 is_a: CHEBI:47975 is_a: CHEBI:21731 [Term] id: CHEBI:43766 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)pyrimido[1,2-a]purin-10(3H)-one is_a: CHEBI:19569 is_a: CHEBI:21731 is_a: CHEBI:47976 [Term] id: CHEBI:42856 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:39202 is_a: CHEBI:19569 is_a: CHEBI:21731 [Term] id: CHEBI:42184 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine is_a: CHEBI:19569 is_a: CHEBI:39202 is_a: CHEBI:21731 [Term] id: CHEBI:46542 name: 7-\{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl\}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one is_a: CHEBI:39202 is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:23003 [Term] id: CHEBI:48009 name: N-glycosyl-1,3,5-triazines is_a: CHEBI:21731 is_a: CHEBI:26588 [Term] id: CHEBI:2038 name: 5-azacytidine synonym: "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one" RELATED [ChemIDplus:] synonym: "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Azacytidine" EXACT [KEGG COMPOUND:] synonym: "5-azacytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Azacitidine" RELATED [KEGG COMPOUND:] synonym: "C8H12N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:320-67-2 "CAS Registry Number" xref: KEGG COMPOUND:C11262 "KEGG COMPOUND" is_a: CHEBI:48009 [Term] id: CHEBI:46399 name: 6-amino-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one is_a: CHEBI:47975 is_a: CHEBI:21731 is_a: CHEBI:19569 [Term] id: CHEBI:48018 name: N-glycosyl-1,2,4-triazines is_a: CHEBI:21731 is_a: CHEBI:39410 [Term] id: CHEBI:35668 name: 6-azauridine synonym: "2-beta-D-ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-beta-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione" RELATED [ChemIDplus:] synonym: "3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazine riboside" RELATED [ChemIDplus:] synonym: "6-Azauracil 1-riboside" RELATED [ChemIDplus:] synonym: "6-azauridine" EXACT [ChEBI:] synonym: "Azauridine" RELATED [ChemIDplus:] synonym: "C8H11N3O6" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2N=CC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:32281 "Beilstein Registry Number" xref: ChemIDplus:54-25-1 "CAS Registry Number" is_a: CHEBI:35610 is_a: CHEBI:35221 is_a: CHEBI:48018 [Term] id: CHEBI:39533 name: 7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:48035 [Term] id: CHEBI:48036 name: N-glycosylpyrrolopyrimidines is_a: CHEBI:38670 is_a: CHEBI:21731 [Term] id: CHEBI:40125 name: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:37142 is_a: CHEBI:48036 [Term] id: CHEBI:44164 name: 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:48036 [Term] id: CHEBI:45836 name: 7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:48036 [Term] id: CHEBI:40100 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40112 relationship: is_tautomer_of CHEBI:40052 [Term] id: CHEBI:40112 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40052 relationship: is_tautomer_of CHEBI:40100 [Term] id: CHEBI:40052 name: 3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one is_a: CHEBI:19569 is_a: CHEBI:48036 relationship: is_tautomer_of CHEBI:40112 relationship: is_tautomer_of CHEBI:40100 [Term] id: CHEBI:45140 name: 2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:48036 is_a: CHEBI:35159 [Term] id: CHEBI:48267 name: tubercidin synonym: "7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Deazaadenosine" RELATED [ChemIDplus:] synonym: "Sparsomycin A" RELATED [ChemIDplus:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1/f/h12H2" RELATED InChI [ChEBI:] xref: Beilstein:38498 "Beilstein Registry Number" xref: ChemIDplus:69-33-0 "CAS Registry Number" is_a: CHEBI:48036 is_a: CHEBI:35610 [Term] id: CHEBI:40167 name: 5-iodotubercidin synonym: "(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" RELATED [MSDchem:] synonym: "5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "7-iodo-7-deazaadenosine" RELATED [ChEBI:] synonym: "7-iodotubercidin" RELATED [ChEBI:] synonym: "C11H13IN4O4" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1/f/h13H2" RELATED InChI [ChEBI:] xref: ChemIDplus:24386-93-4 "CAS Registry Number" xref: MSDchem:5ID "MSDchem" is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:48267 [Term] id: CHEBI:45312 name: beta-L-lyxofuranosylamine is_a: CHEBI:21731 [Term] id: CHEBI:41421 name: 9-beta-D-erythrofuranosyladenine relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:21731 [Term] id: CHEBI:42411 name: N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine is_a: CHEBI:35159 is_a: CHEBI:21731 is_a: CHEBI:46737 [Term] id: CHEBI:39574 name: (2S)-2-[(\{4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-(\{[2-(\{5-O-phosphonoribofuranosyl\}amino)-2-oxoethyl]amino\}methyl)-1-hydroxyethyl]phenyl\}carbonyl)amino]pentanedioic acid is_a: CHEBI:38530 is_a: CHEBI:21731 is_a: CHEBI:35159 is_a: CHEBI:24315 [Term] id: CHEBI:48117 name: 1-glycosylimidazoles is_a: CHEBI:24780 is_a: CHEBI:21731 [Term] id: CHEBI:47895 name: 1-(2-deoxyribosyl)imidazoles is_a: CHEBI:48117 [Term] id: CHEBI:41761 name: 1-(2-deoxy-beta-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole is_a: CHEBI:47895 is_a: CHEBI:22702 [Term] id: CHEBI:37293 name: 1-ribosylimidazoles is_a: CHEBI:48117 [Term] id: CHEBI:37292 name: 1-(phosphoribosyl)imidazoles is_a: CHEBI:37293 is_a: CHEBI:26562 [Term] id: CHEBI:37290 name: 1-(phosphoribosyl)imidazolecarboxamides is_a: CHEBI:26556 is_a: CHEBI:37292 [Term] id: CHEBI:18406 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:573 alt_id: CHEBI:12102 alt_id: CHEBI:18966 synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5-Aminoimidazole-4-carboxamide ribotide" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "AICAR" RELATED [KEGG COMPOUND:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [IntEnz:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" RELATED [ChEBI:] synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "5-aminoimidazole-4-carboxamide ribotide" RELATED [ChEBI:] synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" RELATED [ChEBI:] synonym: "C9H15N4O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=C(N)N(C=N1)[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3031-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C04677 "KEGG COMPOUND" is_a: CHEBI:37290 is_a: CHEBI:22512 [Term] id: CHEBI:18381 name: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:12125 alt_id: CHEBI:18967 alt_id: CHEBI:574 synonym: "1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [IntEnz:] synonym: "1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:] synonym: "5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:] synonym: "5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "C10H15N4O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NC1=C(N=CN1[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04734 "KEGG COMPOUND" is_a: CHEBI:37290 [Term] id: CHEBI:18302 name: 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide alt_id: CHEBI:11194 alt_id: CHEBI:20528 alt_id: CHEBI:2020 synonym: "1-(5-O-phosphono-beta-D-ribofuranosyl)-5-[(5-O-phosphono-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" RELATED [IntEnz:] synonym: "5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [ChEBI:] synonym: "1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Phosphoribosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=C(\\N=C\\N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)N(C=N1)[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04896 "KEGG COMPOUND" is_a: CHEBI:37290 [Term] id: CHEBI:27735 name: 5-[(5-phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide alt_id: CHEBI:7090 alt_id: CHEBI:21471 alt_id: CHEBI:12100 synonym: "5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [KEGG COMPOUND:] synonym: "N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Phosphoribulosyl-formimino-AICAR-phosphate" RELATED [KEGG COMPOUND:] synonym: "5-[(5-O-phosphono-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-O-phosphono-D-ribosyl)imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(5-phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" RELATED [IntEnz:] synonym: "C15H25N5O15P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C1=C(\\N=C\\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04916 "KEGG COMPOUND" is_a: CHEBI:37290 [Term] id: CHEBI:18319 name: (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid alt_id: CHEBI:572 alt_id: CHEBI:11028 alt_id: CHEBI:18965 synonym: "(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid" EXACT [IntEnz:] synonym: "(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" RELATED [ChEBI:] synonym: "1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "1-(5'-phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" RELATED [ChEBI:] synonym: "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" RELATED [ChEBI:] synonym: "C13H19N4O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(ncn1[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4?,5-,8-,9-,12-/m1/s1/f/h16,18,23,25-26H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04823 "KEGG COMPOUND" is_a: CHEBI:37290 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:28413 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid alt_id: CHEBI:12103 alt_id: CHEBI:575 alt_id: CHEBI:18968 synonym: "5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid" EXACT [IntEnz:] synonym: "1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-4-carboxy-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(ncn1[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1/f/h15,17-18H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04751 "KEGG COMPOUND" is_a: CHEBI:37292 is_a: CHEBI:38306 is_a: CHEBI:22512 [Term] id: CHEBI:28843 name: 5-amino-1-(5-phospho-D-ribosyl)imidazole alt_id: CHEBI:12101 alt_id: CHEBI:2655 alt_id: CHEBI:18969 synonym: "1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [IntEnz:] synonym: "1-(5'-Phosphoribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "1-(5-Phospho-D-ribosyl)-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5'-Phosphoribosyl-5-aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "AIR" RELATED [KEGG COMPOUND:] synonym: "Aminoimidazole ribotide" RELATED [KEGG COMPOUND:] synonym: "1-(5'-phosphoribosyl)-5-aminoimidazole" RELATED [ChEBI:] synonym: "C8H14N3O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cncn1C2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1/f/h14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:25635-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C03373 "KEGG COMPOUND" is_a: CHEBI:37292 is_a: CHEBI:22512 [Term] id: CHEBI:28208 name: 1-(5-phosphoribosyl)-4-succinamido-5-aminoimidazole alt_id: CHEBI:576 alt_id: CHEBI:18971 is_a: CHEBI:37292 [Term] id: CHEBI:44346 name: 4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine is_a: CHEBI:37292 is_a: CHEBI:35716 [Term] id: CHEBI:43272 name: (4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid is_a: CHEBI:38306 is_a: CHEBI:37292 [Term] id: CHEBI:44048 name: N-\{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]\{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl\}amino)phenyl]carbonyl\}-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:37292 is_a: CHEBI:24315 [Term] id: CHEBI:44240 name: 4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate is_a: CHEBI:37292 [Term] id: CHEBI:48000 name: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole synonym: "5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:] synonym: "N-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14N3O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n2cncc2NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1/f/h15,17-18H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15667 "KEGG COMPOUND" is_a: CHEBI:37292 relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:41336 name: 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid is_a: CHEBI:37292 is_a: CHEBI:38306 is_a: CHEBI:22512 [Term] id: CHEBI:39698 name: 5-(\{[5-carbamoyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazol-4-ylamino]methyl\}amino)-2,3,4-trihydroxypentyl phosphate is_a: CHEBI:37292 [Term] id: CHEBI:26556 name: 1-ribosylimidazolecarboxamides is_a: CHEBI:37293 is_a: CHEBI:29347 [Term] id: CHEBI:28498 name: 5-amino-1-ribofuranosylimidazole-4-carboxamide alt_id: CHEBI:20539 alt_id: CHEBI:2025 is_a: CHEBI:22512 is_a: CHEBI:26556 [Term] id: CHEBI:45856 name: N-\{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl\}-L-aspartic acid is_a: CHEBI:48117 is_a: CHEBI:22661 is_a: CHEBI:22600 [Term] id: CHEBI:42708 name: 9-(2-\{[amino(iminio)methyl]amino\}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one is_a: CHEBI:48134 is_a: CHEBI:21731 is_a: CHEBI:24436 is_a: CHEBI:19569 [Term] id: CHEBI:42351 name: 1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate relationship: has_functional_parent CHEBI:48209 is_a: CHEBI:21731 relationship: has_functional_parent CHEBI:48118 is_a: CHEBI:47894 [Term] id: CHEBI:40414 name: 7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:48035 is_a: CHEBI:29368 is_a: CHEBI:21731 is_a: CHEBI:35159 [Term] id: CHEBI:26568 name: ribosylamines is_a: CHEBI:21731 [Term] id: CHEBI:17284 name: 5-phospho-D-ribosylamine alt_id: CHEBI:12165 alt_id: CHEBI:12162 synonym: "5-O-phosphono-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phospho-D-ribosylamine" EXACT [IntEnz:] synonym: "C5H12NO7P" RELATED FORMULA [ChEBI:] synonym: "NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] is_a: CHEBI:35159 is_a: CHEBI:26568 [Term] id: CHEBI:37737 name: 5-phospho-beta-D-ribosylamine alt_id: CHEBI:42834 alt_id: CHEBI:2123 alt_id: CHEBI:20626 alt_id: CHEBI:12161 synonym: "5-O-phosphono-beta-D-ribofuranosylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Phospho-beta-D-ribosylamine" EXACT [KEGG COMPOUND:] synonym: "C5H12NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03090 "KEGG COMPOUND" is_a: CHEBI:17284 [Term] id: CHEBI:35275 name: S-glycosyl compounds alt_id: CHEBI:33577 alt_id: CHEBI:22048 synonym: "S-glycosyl compound" RELATED [ChEBI:] synonym: "thioglycoside" RELATED [JCBN:] synonym: "thioglycosides" RELATED [JCBN:] is_a: CHEBI:23008 is_a: CHEBI:33261 [Term] id: CHEBI:3745 name: clindamycin synonym: "7(S)-Chloro-7-deoxylincomycin" RELATED [ChemIDplus:] synonym: "7-CDL" RELATED [ChemIDplus:] synonym: "Cleocin (TN)" RELATED [KEGG DRUG:] synonym: "Clindamycin" EXACT [KEGG COMPOUND:] synonym: "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside" RELATED [ChemIDplus:] synonym: "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33ClN2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:18323-44-9 "CAS Registry Number" xref: KEGG COMPOUND:18323-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C06914 "KEGG COMPOUND" xref: KEGG DRUG:D00277 "KEGG DRUG" is_a: CHEBI:23007 is_a: CHEBI:35275 is_a: CHEBI:46770 [Term] id: CHEBI:3746 name: clindamycin phosphate relationship: has_functional_parent CHEBI:3745 is_a: CHEBI:22529 [Term] id: CHEBI:6472 name: lincomycin synonym: "Cillimycin" RELATED [ChemIDplus:] synonym: "Lincomycin" EXACT [KEGG COMPOUND:] synonym: "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" RELATED [NIST Chemistry WebBook:] synonym: "methyl 6,8-dideoxy-6-({[(4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H]1CC(N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:154-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C06812 "KEGG COMPOUND" xref: KEGG DRUG:D00223 "KEGG DRUG" is_a: CHEBI:23007 is_a: CHEBI:35275 is_a: CHEBI:29347 is_a: CHEBI:46770 is_a: CHEBI:26273 [Term] id: CHEBI:26816 name: carbohydrate phosphates is_a: CHEBI:25703 is_a: CHEBI:23008 is_a: CHEBI:37734 [Term] id: CHEBI:22300 name: aldonic acid phosphates is_a: CHEBI:26816 [Term] id: CHEBI:35184 name: gluconic acid phosphates alt_id: CHEBI:24264 alt_id: CHEBI:33850 is_a: CHEBI:22300 [Term] id: CHEBI:48928 name: 6-phospho-D-gluconic acid alt_id: CHEBI:33851 alt_id: CHEBI:2231 synonym: "6-O-phosphono-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Phospho-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:1729373 "Beilstein Registry Number" xref: ChemIDplus:921-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C00345 "KEGG COMPOUND" is_a: CHEBI:35184 relationship: is_conjugate_acid_of CHEBI:16863 [Term] id: CHEBI:24346 name: glyceric acid phosphates synonym: "glycerophosphate" RELATED [ChEBI:] is_a: CHEBI:22300 [Term] id: CHEBI:22902 name: bisphosphoglyceric acids synonym: "bisphosphoglyceric acid" RELATED [ChEBI:] is_a: CHEBI:24346 [Term] id: CHEBI:25405 name: monophosphoglyceric acids synonym: "monophosphoglyceric acid" RELATED [ChEBI:] is_a: CHEBI:24346 [Term] id: CHEBI:16351 name: 2-(alpha-D-mannosyl)-3-phosphoglyceric acid alt_id: CHEBI:11466 alt_id: CHEBI:977 alt_id: CHEBI:11402 synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-Mannosyl)-3-phosphoglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H17O12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1/f/h14,16-17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11516 "KEGG COMPOUND" is_a: CHEBI:25405 [Term] id: CHEBI:37392 name: ribonic acid phosphates is_a: CHEBI:22300 [Term] id: CHEBI:49062 name: tetronic acid phosphates is_a: CHEBI:22300 [Term] id: CHEBI:49065 name: phosphothreonic acid is_a: CHEBI:49062 [Term] id: CHEBI:49064 name: 4-phosphothreonic acid is_a: CHEBI:49065 [Term] id: CHEBI:49069 name: 4-phospho-D-threonic acid synonym: "(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-threonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O8P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:10165248 "Beilstein Registry Number" is_a: CHEBI:49064 relationship: is_enantiomer_of CHEBI:41917 [Term] id: CHEBI:33447 name: phospho sugars alt_id: CHEBI:26086 alt_id: CHEBI:9320 alt_id: CHEBI:25406 alt_id: CHEBI:15132 synonym: "phospho sugar" RELATED [ChEBI:] synonym: "phosphosugar" RELATED [ChEBI:] synonym: "phosphosugars" RELATED [ChEBI:] synonym: "monosaccharide phosphates" RELATED [ChEBI:] synonym: "monosaccharide phosphates" RELATED [ChEBI:] synonym: "sugar phosphate" RELATED [IntEnz:] is_a: CHEBI:26816 is_a: CHEBI:35381 [Term] id: CHEBI:22529 name: amino sugar phosphates synonym: "amino sugar phosphate" RELATED [ChEBI:] is_a: CHEBI:28963 is_a: CHEBI:33447 [Term] id: CHEBI:24584 name: hexosamine phosphates synonym: "hexosamine phosphate" RELATED [ChEBI:] is_a: CHEBI:22529 [Term] id: CHEBI:24154 name: galactosamine phosphates synonym: "galactosamine phosphate" RELATED [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:28207 name: D-galactosamine 1-phosphate alt_id: CHEBI:20952 alt_id: CHEBI:4136 synonym: "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "Galn-1-P" RELATED [ChemIDplus:] synonym: "D-Galactosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:26401-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C03783 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:18232 name: D-galactosamine 6-phosphate alt_id: CHEBI:12934 alt_id: CHEBI:4137 alt_id: CHEBI:20953 synonym: "2-amino-2-deoxy-6-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosamine 6-phosphate" EXACT [IntEnz:] synonym: "D-Galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06377 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:18207 name: N-acetyl-D-galactosamine 6-phosphate alt_id: CHEBI:12451 alt_id: CHEBI:7111 alt_id: CHEBI:21503 synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-galactosamine 6-phosphate" EXACT [IntEnz:] synonym: "N-Acetyl-D-galactosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06376 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28328 is_a: CHEBI:24154 [Term] id: CHEBI:27756 name: N-acetyl-D-galactosaminyl undecaprenyl diphosphate alt_id: CHEBI:7121 alt_id: CHEBI:21515 is_a: CHEBI:26185 is_a: CHEBI:24154 [Term] id: CHEBI:24269 name: glucosamine phosphates synonym: "glucosamine phosphate" RELATED [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:27625 name: alpha-D-glucosamine 1-phosphate alt_id: CHEBI:4163 alt_id: CHEBI:20994 alt_id: CHEBI:42868 alt_id: CHEBI:12316 synonym: "2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "GLUCOSAMINE 1-PHOSPHATE" RELATED [MSDchem:] synonym: "alpha-D-glucosamine 1-phosphate" EXACT [IntEnz:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06156 "KEGG COMPOUND" xref: Beilstein:22947 "Beilstein Registry Number" xref: MSDchem:GP1 "MSDchem" relationship: has_functional_parent CHEBI:44678 is_a: CHEBI:24269 [Term] id: CHEBI:16446 name: N-acetyl-alpha-D-glucosamine 1-phosphate alt_id: CHEBI:12542 alt_id: CHEBI:12443 alt_id: CHEBI:7163 alt_id: CHEBI:42925 alt_id: CHEBI:21573 synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [IntEnz:] synonym: "N-Acetyl-alpha-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" RELATED [MSDchem:] synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [ChEBI:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04501 "KEGG COMPOUND" xref: MSDchem:GN1 "MSDchem" xref: Beilstein:39843 "Beilstein Registry Number" is_a: CHEBI:7125 relationship: has_functional_parent CHEBI:27625 [Term] id: CHEBI:21637 name: N-acyl-D-glucosamine phosphates is_a: CHEBI:24269 [Term] id: CHEBI:21634 name: N-acyl-D-glucosamine 1,6-bisphosphates synonym: "N-acyl-D-glucosamine 1,6-bisphosphate" RELATED [ChEBI:] is_a: CHEBI:21637 [Term] id: CHEBI:27465 name: N-acetyl-D-glucosamine 1,6-bisphosphate alt_id: CHEBI:21518 alt_id: CHEBI:7124 synonym: "2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-glucosamine 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C8H17NO12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1/f/h9,13-14,16-17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04461 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:21634 [Term] id: CHEBI:21635 name: N-acyl-D-glucosamine 1-phosphates synonym: "N-acyl-D-glucosamine 1-phosphate" RELATED [ChEBI:] is_a: CHEBI:21637 [Term] id: CHEBI:16942 name: lipid X alt_id: CHEBI:19303 alt_id: CHEBI:11413 alt_id: CHEBI:870 synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [IntEnz:] synonym: "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Lipid X" EXACT [KEGG COMPOUND:] synonym: "C34H66NO12P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1/f/h35,42-43H" RELATED InChI [ChEBI:] xref: Beilstein:4629355 "Beilstein Registry Number" xref: LIPID MAPS:LMSL01020001 "LIPID MAPS instance" xref: ChemIDplus:86559-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C04824 "KEGG COMPOUND" is_a: CHEBI:21635 [Term] id: CHEBI:16511 name: N-acetyl-D-glucosaminyl undecaprenyl diphosphate alt_id: CHEBI:21536 alt_id: CHEBI:7137 alt_id: CHEBI:12570 is_a: CHEBI:26185 is_a: CHEBI:21635 [Term] id: CHEBI:21977 name: O-(N-acetylglucosamine-1-phosphoryl)-L-serine is_a: CHEBI:26649 is_a: CHEBI:21635 is_a: CHEBI:21968 [Term] id: CHEBI:17911 name: (N-acetyl-D-glucosaminyl)phospho-D-mannose alt_id: CHEBI:14543 alt_id: CHEBI:21533 alt_id: CHEBI:6609 is_a: CHEBI:21635 is_a: CHEBI:21060 [Term] id: CHEBI:21519 name: N-acetyl-D-glucosamine 1-phosphate is_a: CHEBI:21635 [Term] id: CHEBI:7125 name: 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate synonym: "2-(acetylamino)-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylglucosamine-1-phosphate" RELATED [ChemIDplus:] synonym: "N-Acetyl-D-glucosamine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] xref: ChemIDplus:6866-69-9 "CAS Registry Number" xref: Beilstein:8433854 "Beilstein Registry Number" xref: KEGG COMPOUND:C04256 "KEGG COMPOUND" is_a: CHEBI:21519 [Term] id: CHEBI:47984 name: N-acetyl-beta-D-glucosamine 1-phosphate synonym: "2-acetamido-2-deoxy-1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1/f/h9,14-15H" RELATED InChI [ChEBI:] xref: Beilstein:1352735 "Beilstein Registry Number" is_a: CHEBI:7125 [Term] id: CHEBI:15993 name: N-acyl-D-glucosamine 6-phosphates alt_id: CHEBI:7227 alt_id: CHEBI:12477 alt_id: CHEBI:21636 synonym: "N-Acyl-D-glucosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-glucosamine 6-phosphate" RELATED [IntEnz:] synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04136 "KEGG COMPOUND" is_a: CHEBI:21637 [Term] id: CHEBI:15784 name: N-acetyl-D-glucosamine 6-(dihydrogen phosphate) alt_id: CHEBI:7127 alt_id: CHEBI:12456 alt_id: CHEBI:21521 alt_id: CHEBI:12564 synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-glucosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-D-glucosamine 6-phosphate" RELATED [ChEBI:] synonym: "N-acetyl-D-glucosamine 6-phosphate" RELATED [IntEnz:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8u/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:15993 [Term] id: CHEBI:12962 name: D-glucosamine 6-phosphate synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosamine 6-phosphate" EXACT [IntEnz:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17315 is_a: CHEBI:24269 [Term] id: CHEBI:47987 name: 2-amino-2-deoxy-D-glucopyranose 6-phosphate synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosamine 6-phosphate" RELATED [IntEnz:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2334881 "Beilstein Registry Number" is_a: CHEBI:12962 [Term] id: CHEBI:15873 name: alpha-D-glucosamine 6-phosphate alt_id: CHEBI:12317 alt_id: CHEBI:42901 alt_id: CHEBI:4164 synonym: "2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucosamine 6-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "alpha-D-glucosamine 6-phosphate" EXACT [IntEnz:] synonym: "GLUCOSAMINE 6-PHOSPHATE" RELATED [MSDchem:] synonym: "D-Glucosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-Glucosamine phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: MSDchem:GLP "MSDchem" xref: KEGG COMPOUND:3616-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C00352 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44678 is_a: CHEBI:47987 [Term] id: CHEBI:20995 name: aldehydo-D-glucosamine 6-phosphate synonym: "(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-glucosamine-6-phosphate" RELATED [ChemIDplus:] synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:1728864 "Beilstein Registry Number" xref: ChemIDplus:3616-42-0 "CAS Registry Number" is_a: CHEBI:12962 relationship: has_functional_parent CHEBI:20993 [Term] id: CHEBI:25165 name: mannosamine phosphates synonym: "mannosamine phosphate" RELATED [ChEBI:] is_a: CHEBI:24584 [Term] id: CHEBI:16173 name: N-acyl-D-mannosamine 6-phosphates alt_id: CHEBI:21642 alt_id: CHEBI:7230 alt_id: CHEBI:12584 alt_id: CHEBI:12480 synonym: "N-Acyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-mannosamine 6-phosphate" RELATED [IntEnz:] synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00686 "KEGG COMPOUND" is_a: CHEBI:25165 [Term] id: CHEBI:28273 name: N-acetyl-D-mannosamine 6-phosphate alt_id: CHEBI:7142 alt_id: CHEBI:21539 synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" RELATED [IUPAC:] synonym: "2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-mannosamine 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-Acetylmannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1/f/h9,15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27503 is_a: CHEBI:16173 [Term] id: CHEBI:27788 name: N-glycoloyl-D-mannosamine 6-phosphate alt_id: CHEBI:7289 alt_id: CHEBI:21723 synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose" RELATED [IUPAC:] synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-mannosamine 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H16NO10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1/f/h9,15-16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04336 "KEGG COMPOUND" is_a: CHEBI:16173 relationship: has_functional_parent CHEBI:27503 [Term] id: CHEBI:21662 name: N-acylneuraminic acid phosphates synonym: "N-acylneuraminate phosphate" RELATED [ChEBI:] is_a: CHEBI:22529 [Term] id: CHEBI:15840 name: N-acylneuraminic acid 9-phosphates alt_id: CHEBI:7241 alt_id: CHEBI:12585 alt_id: CHEBI:21661 alt_id: CHEBI:12486 is_a: CHEBI:21662 [Term] id: CHEBI:31748 name: kanosamine 6-phosphate relationship: has_functional_parent CHEBI:31747 is_a: CHEBI:22529 [Term] id: CHEBI:35131 name: aldose phosphates is_a: CHEBI:33447 [Term] id: CHEBI:21037 name: aldohexose phosphates synonym: "aldohexose phosphate" RELATED [ChEBI:] is_a: CHEBI:35131 is_a: CHEBI:47878 [Term] id: CHEBI:20902 name: allose phosphates synonym: "allose phosphate" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:17942 name: D-allose 6-phosphate alt_id: CHEBI:20901 alt_id: CHEBI:4094 alt_id: CHEBI:12907 synonym: "6-O-phosphono-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose 6-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17393 is_a: CHEBI:20902 [Term] id: CHEBI:20960 name: galactose phosphates synonym: "galactose phosphate" RELATED [ChEBI:] is_a: CHEBI:21037 [Term] id: CHEBI:37480 name: D-galactose 1-phosphate alt_id: CHEBI:20957 alt_id: CHEBI:4140 relationship: has_functional_parent CHEBI:17118 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:20960 [Term] id: CHEBI:17973 name: alpha-D-galactose 1-phosphate alt_id: CHEBI:12306 alt_id: CHEBI:12305 alt_id: CHEBI:10232 alt_id: CHEBI:22374 synonym: "1-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactopyranose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Galactose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-galactopyranose 1-phosphate" RELATED [ChEBI:] synonym: "alpha-D-galactose 1-phosphate" EXACT [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C00446 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28061 is_a: CHEBI:37480 [Term] id: CHEBI:12937 name: D-galactose 6-phosphate synonym: "D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose 6-phosphate" EXACT [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:20960 relationship: has_functional_parent CHEBI:17118 [Term] id: CHEBI:17733 name: aldehydo-D-galactose 6-phosphate alt_id: CHEBI:20958 alt_id: CHEBI:12231 alt_id: CHEBI:20752 synonym: "6-O-phosphono-D-galactose" RELATED [IUPAC:] synonym: "aldehydo-D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "galactose-6-phosphate" RELATED [ChemIDplus:] synonym: "D-galactose 6-phosphate" RELATED [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:1728865 "Beilstein Registry Number" xref: ChemIDplus:6665-00-5 "CAS Registry Number" xref: ChEBI:C01113 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17118 is_a: CHEBI:12937 [Term] id: CHEBI:4141 name: D-galactopyranose 6-phosphate synonym: "6-O-phosphono-D-galactopyranose" RELATED [IUPAC:] synonym: "6-Phospho-D-galactose" RELATED [KEGG COMPOUND:] synonym: "D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01113 "KEGG COMPOUND" is_a: CHEBI:12937 [Term] id: CHEBI:41076 name: beta-D-galactose 6-phosphate synonym: "6-O-phosphono-beta-D-galactopyranose" RELATED [IUPAC:] synonym: "beta-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-GALACTOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: MSDchem:BGP "MSDchem" is_a: CHEBI:4141 [Term] id: CHEBI:47944 name: alpha-D-galactose 6-phosphate synonym: "6-O-phosphono-alpha-D-galactopyranose" RELATED [IUPAC:] synonym: "alpha-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2056782 "Beilstein Registry Number" is_a: CHEBI:4141 [Term] id: CHEBI:21008 name: glucose phosphates is_a: CHEBI:21037 [Term] id: CHEBI:21005 name: D-glucose bisphosphates synonym: "D-glucose bisphosphate" RELATED [ChEBI:] is_a: CHEBI:21008 [Term] id: CHEBI:17680 name: D-glucose 1,6-bisphosphate alt_id: CHEBI:12966 alt_id: CHEBI:21000 alt_id: CHEBI:4168 synonym: "2,6-di-O-phosphono-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "D-Glucose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C00660 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:21005 [Term] id: CHEBI:18148 name: alpha-D-glucose 1,6-bisphosphate alt_id: CHEBI:22387 alt_id: CHEBI:12319 alt_id: CHEBI:10243 synonym: "1,6-di-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-glucopyranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 1,6-biphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C01231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17925 is_a: CHEBI:17680 [Term] id: CHEBI:21006 name: D-glucose monophosphates synonym: "D-glucose monophosphate" RELATED [ChEBI:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:21008 [Term] id: CHEBI:27818 name: alpha-D-glucose 3-phosphate alt_id: CHEBI:22388 alt_id: CHEBI:10244 synonym: "3-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03811 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17925 is_a: CHEBI:21006 [Term] id: CHEBI:16077 name: D-glucose 1-phosphate alt_id: CHEBI:4169 alt_id: CHEBI:12967 alt_id: CHEBI:21001 synonym: "1-O-phosphono-D-glucopyranose" RELATED [ChEBI:] synonym: "D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cori ester" RELATED [KEGG COMPOUND:] synonym: "D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:21006 [Term] id: CHEBI:29042 name: alpha-D-glucose 1-phosphate alt_id: CHEBI:10246 alt_id: CHEBI:12320 alt_id: CHEBI:21004 alt_id: CHEBI:12970 synonym: "1-O-phosphono-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cori ester" RELATED [KEGG COMPOUND:] synonym: "D-Glucose alpha-1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:59-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C00103 "KEGG COMPOUND" is_a: CHEBI:16077 relationship: has_functional_parent CHEBI:17925 [Term] id: CHEBI:16218 name: beta-D-glucose 1-phosphate alt_id: CHEBI:22796 alt_id: CHEBI:26049 alt_id: CHEBI:8142 alt_id: CHEBI:10398 alt_id: CHEBI:12374 alt_id: CHEBI:28149 synonym: "1-O-phosphono-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "1-phospho-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Phospho-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "beta-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01135 "KEGG COMPOUND" xref: KEGG COMPOUND:C00663 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:16077 [Term] id: CHEBI:15954 name: D-glucose 6-phosphate alt_id: CHEBI:14314 alt_id: CHEBI:12968 alt_id: CHEBI:21002 synonym: "6-O-phosphono-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:17348 is_a: CHEBI:21006 [Term] id: CHEBI:4170 name: D-glucopyranose 6-phosphate synonym: "6-O-phosphono-D-glucopyranose" RELATED [IUPAC:] synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "Robison ester" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1649252 "Beilstein Registry Number" xref: ChemIDplus:299-31-0 "CAS Registry Number" xref: KEGG COMPOUND:56-73-5 "CAS Registry Number" xref: KEGG COMPOUND:C00092 "KEGG COMPOUND" is_a: CHEBI:21006 is_a: CHEBI:15954 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:17719 name: beta-D-glucose 6-phosphate alt_id: CHEBI:41041 alt_id: CHEBI:22797 alt_id: CHEBI:12375 alt_id: CHEBI:10399 synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [IUPAC:] synonym: "beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-beta-D-glucopyranose" RELATED [MSDchem:] synonym: "BETA-D-GLUCOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "beta-D-glucose 6-phosphate" EXACT [IntEnz:] synonym: "beta-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: MSDchem:BG6 "MSDchem" xref: Beilstein:1914853 "Beilstein Registry Number" xref: KEGG COMPOUND:C01172 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:4170 [Term] id: CHEBI:17665 name: alpha-D-glucose 6-phosphate alt_id: CHEBI:22389 alt_id: CHEBI:10245 alt_id: CHEBI:42748 alt_id: CHEBI:12321 synonym: "6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC:] synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "alpha-D-glucose 6-phosphate" EXACT [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1914852 "Beilstein Registry Number" xref: KEGG COMPOUND:C00668 "KEGG COMPOUND" xref: MSDchem:G6P "MSDchem" relationship: has_functional_parent CHEBI:17925 is_a: CHEBI:4170 [Term] id: CHEBI:21060 name: mannose phosphates is_a: CHEBI:21037 [Term] id: CHEBI:35374 name: D-mannose 1-phosphate alt_id: CHEBI:21058 alt_id: CHEBI:4210 synonym: "D-mannose 1-phosphates" RELATED [ChEBI:] synonym: "D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "Mannose 1-phosphate" RELATED [ChemIDplus:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:27251-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C00636 "KEGG COMPOUND" is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 relationship: has_functional_parent CHEBI:4208 [Term] id: CHEBI:18205 name: alpha-D-mannose 1-phosphate alt_id: CHEBI:22404 alt_id: CHEBI:12327 alt_id: CHEBI:10261 synonym: "1-O-phosphono-alpha-D-mannopyranose" RELATED [ChEBI:] synonym: "alpha-D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 1-phosphate" EXACT [ChEBI:] synonym: "alpha-D-mannose 1-phosphate" EXACT [IntEnz:] synonym: "alpha-D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03812 "KEGG COMPOUND" is_a: CHEBI:35374 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:17369 name: D-mannose 6-phosphate alt_id: CHEBI:4211 alt_id: CHEBI:13000 synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mannose 6-phosphate" RELATED [ChemIDplus:] synonym: "D-Mannose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:3672-15-9 "CAS Registry Number" xref: KEGG COMPOUND:C00275 "KEGG COMPOUND" is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 [Term] id: CHEBI:48042 name: aldehydo-D-mannose 6-phosphate synonym: "6-O-phosphono-D-mannose" RELATED [ChEBI:] synonym: "aldehydo-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:1728866 "Beilstein Registry Number" is_a: CHEBI:17369 [Term] id: CHEBI:48066 name: D-mannopyranose 6-phosphate synonym: "6-O-phosphono-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose 6-phosphate" RELATED [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2056781 "Beilstein Registry Number" is_a: CHEBI:17369 [Term] id: CHEBI:43896 name: alpha-D-mannose 6-phosphate alt_id: CHEBI:12328 alt_id: CHEBI:43894 synonym: "6-O-phosphono-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-mannose 6-phosphate" EXACT [IntEnz:] synonym: "alpha-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-MANNOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2334882 "Beilstein Registry Number" xref: MSDchem:M6P "MSDchem" is_a: CHEBI:48066 [Term] id: CHEBI:49728 name: beta-D-mannose 6-phosphate alt_id: CHEBI:48067 alt_id: CHEBI:49724 synonym: "6-O-phosphono-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-mannopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2334883 "Beilstein Registry Number" is_a: CHEBI:48066 [Term] id: CHEBI:29051 name: D-mannosyl undecaprenyl phosphate alt_id: CHEBI:13001 alt_id: CHEBI:21061 synonym: "1-O-{hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yloxy]phosphoryl}-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C61H101O9P" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26185 is_a: CHEBI:21060 [Term] id: CHEBI:4209 name: D-mannose 1,6-bisphosphate is_a: CHEBI:21060 relationship: has_functional_parent CHEBI:16024 [Term] id: CHEBI:23627 name: deoxyaldohexose phosphates synonym: "deoxyaldohexose phosphate" RELATED [ChEBI:] is_a: CHEBI:21037 is_a: CHEBI:23639 [Term] id: CHEBI:16043 name: 2-deoxy-D-glucose 6-phosphate alt_id: CHEBI:1079 alt_id: CHEBI:11570 alt_id: CHEBI:19554 synonym: "2-deoxy-D-arabino-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-glucose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06369 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:23627 [Term] id: CHEBI:28319 name: L-fucopyranose 1-phosphate alt_id: CHEBI:6218 alt_id: CHEBI:12212 alt_id: CHEBI:21294 synonym: "6-deoxy-1-O-phosphono-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-galactose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Fucose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02985 "KEGG COMPOUND" xref: Beilstein:4255068 "Beilstein Registry Number" is_a: CHEBI:23627 relationship: has_functional_parent CHEBI:2181 [Term] id: CHEBI:12387 name: beta-L-fucose 1-phosphate synonym: "6-deoxy-1-O-phosphono-beta-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-beta-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucopyranosyl phosphate" RELATED [ChemIDplus:] synonym: "Fucose 1-phosphate" RELATED [ChemIDplus:] synonym: "C6H13O8P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:1685243 "Beilstein Registry Number" xref: ChemIDplus:28553-11-9 "CAS Registry Number" is_a: CHEBI:28319 relationship: has_functional_parent CHEBI:42589 [Term] id: CHEBI:6220 name: alpha-L-fucose 1-phosphate synonym: "6-deoxy-1-O-phosphono-alpha-L-galactopyranose" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fuculose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:1430295 "Beilstein Registry Number" xref: KEGG COMPOUND:C01099 "KEGG COMPOUND" is_a: CHEBI:28319 relationship: has_functional_parent CHEBI:42548 [Term] id: CHEBI:8164 name: phosphoramidon is_a: CHEBI:26051 is_a: CHEBI:23627 is_a: CHEBI:46761 [Term] id: CHEBI:25900 name: aldopentose phosphates synonym: "aldopentose phosphate" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:22600 name: arabinose phosphates synonym: "arabinose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:16241 name: D-arabinose 5-phosphate alt_id: CHEBI:12916 alt_id: CHEBI:20915 alt_id: CHEBI:4104 synonym: "5-O-phosphono-D-arabinose" RELATED [IUPAC:] synonym: "D-arabinose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-A-5-P" RELATED [ChemIDplus:] synonym: "D-Arabinose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13137-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C01112 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17108 is_a: CHEBI:22600 [Term] id: CHEBI:40438 name: beta-D-arabinofuranose 5-phosphate is_a: CHEBI:16241 [Term] id: CHEBI:35423 name: L-arabinose 1-phosphate alt_id: CHEBI:21233 alt_id: CHEBI:6183 synonym: "L-arabinose 1-phosphates" RELATED [ChEBI:] synonym: "L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06238 "KEGG COMPOUND" is_a: CHEBI:22600 relationship: has_functional_parent CHEBI:30849 [Term] id: CHEBI:28226 name: alpha-L-arabinose 1-phosphate alt_id: CHEBI:10289 alt_id: CHEBI:22420 synonym: "1-O-phosphono-alpha-L-arabinopyranose" RELATED [IUPAC:] synonym: "alpha-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06239 "KEGG COMPOUND" is_a: CHEBI:35423 [Term] id: CHEBI:15807 name: beta-L-arabinose 1-phosphate alt_id: CHEBI:10421 alt_id: CHEBI:12386 alt_id: CHEBI:22817 synonym: "1-O-phosphono-beta-L-arabinopyranose" RELATED [IUPAC:] synonym: "beta-L-arabinopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Arabinose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03906 "KEGG COMPOUND" is_a: CHEBI:35423 [Term] id: CHEBI:23634 name: deoxyaldopentose phosphates synonym: "deoxypentose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:19569 name: 2-deoxyribose phosphates is_a: CHEBI:23634 [Term] id: CHEBI:19564 name: 2-deoxyribose 1-phosphate synonym: "2-deoxy-ribose 1-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 relationship: has_functional_parent CHEBI:33942 [Term] id: CHEBI:28542 name: 2-deoxy-D-ribofuranose 1-phosphate alt_id: CHEBI:1081 alt_id: CHEBI:19558 synonym: "2-deoxy-1-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00672 "KEGG COMPOUND" xref: Beilstein:1285902 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:47013 is_a: CHEBI:19564 [Term] id: CHEBI:11563 name: 2-deoxy-alpha-D-ribose 1-phosphate synonym: "2-deoxy-1-O-phosphono-alpha-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-alpha-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:12467 "Beilstein Registry Number" is_a: CHEBI:28542 [Term] id: CHEBI:48460 name: 2-deoxy-beta-D-ribose 1-phosphate synonym: "2-deoxy-1-O-phosphono-beta-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-beta-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1285903 "Beilstein Registry Number" is_a: CHEBI:28542 [Term] id: CHEBI:19565 name: 2-deoxyribose 5-phosphate synonym: "2-deoxy-ribose 5-phosphates" RELATED [ChEBI:] is_a: CHEBI:19569 relationship: has_functional_parent CHEBI:33942 [Term] id: CHEBI:16132 name: 2-deoxy-D-ribose 5-phosphate alt_id: CHEBI:19559 alt_id: CHEBI:11566 alt_id: CHEBI:42055 alt_id: CHEBI:1082 synonym: "2-deoxy-5-O-phosphono-D-erythro-pentose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [ChEBI:] synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [IntEnz:] synonym: "2-Deoxy-D-ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:19565 [Term] id: CHEBI:44551 name: 2-deoxy-alpha-D-ribofuranose 5-phosphate is_a: CHEBI:16132 [Term] id: CHEBI:40923 name: 2-deoxy-beta-D-ribofuranose 5-phosphate alt_id: CHEBI:40921 alt_id: CHEBI:40516 is_a: CHEBI:16132 [Term] id: CHEBI:19568 name: 2-deoxyribose bisphosphates is_a: CHEBI:19569 [Term] id: CHEBI:28767 name: 2-deoxy-D-ribose 1,5-bisphosphate alt_id: CHEBI:1080 alt_id: CHEBI:19557 synonym: "2-deoxy-1,5-di-O-phosphono-D-erythro-pentofuranose" RELATED [IUPAC:] synonym: "2-deoxy-D-erythro-pentofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-ribose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5?/m0/s1/f/h7-8,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04175 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:19568 [Term] id: CHEBI:31464 name: 2-deoxyribose 5-triphosphate is_a: CHEBI:19569 relationship: has_functional_parent CHEBI:33942 [Term] id: CHEBI:40869 name: 2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose is_a: CHEBI:19569 [Term] id: CHEBI:43125 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-alpha-D-ribofuranosyl)oxy]propyl\}carbamate is_a: CHEBI:35915 is_a: CHEBI:23003 is_a: CHEBI:19569 [Term] id: CHEBI:43124 name: 8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)oxy]propyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:19569 is_a: CHEBI:35915 [Term] id: CHEBI:20568 name: 5-deoxyribose phosphates is_a: CHEBI:23634 [Term] id: CHEBI:47894 name: 1,2-dideoxyribose phosphates is_a: CHEBI:23634 [Term] id: CHEBI:39964 name: 1,2-dideoxyribofuranose 5-phosphate is_a: CHEBI:33942 is_a: CHEBI:47894 [Term] id: CHEBI:47920 name: 2,3-dideoxyribose phosphates is_a: CHEBI:23634 [Term] id: CHEBI:41852 name: 2,3-didehydro-2,3-dideoxyribofuranose 5-phosphate is_a: CHEBI:47920 [Term] id: CHEBI:46459 name: [(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate is_a: CHEBI:23634 [Term] id: CHEBI:26562 name: ribose phosphates synonym: "ribose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:26975 name: thioribose phosphates synonym: "thioribose phosphate" RELATED [ChEBI:] is_a: CHEBI:26562 is_a: CHEBI:26976 [Term] id: CHEBI:27859 name: S-methyl-5-thio-alpha-D-ribose 1-phosphate alt_id: CHEBI:12767 alt_id: CHEBI:12770 alt_id: CHEBI:20616 alt_id: CHEBI:12769 alt_id: CHEBI:30309 alt_id: CHEBI:2102 alt_id: CHEBI:30310 alt_id: CHEBI:20614 synonym: "5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "5-S-methyl-5-thio-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-D-ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-alpha-D-ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:35159 is_a: CHEBI:26975 [Term] id: CHEBI:21080 name: ribose diphosphates synonym: "ribose diphosphate" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:28662 name: D-ribose 5-diphosphate alt_id: CHEBI:4237 alt_id: CHEBI:21082 synonym: "D-ribose 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11,13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01095 "KEGG COMPOUND" is_a: CHEBI:21080 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:4235 name: D-ribose 1-diphosphate synonym: "D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06248 "KEGG COMPOUND" is_a: CHEBI:21080 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:28764 name: alpha-D-ribose 1-diphosphate alt_id: CHEBI:10268 alt_id: CHEBI:22411 synonym: "1-O-[hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-Ribose 1-diphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:4235 [Term] id: CHEBI:12164 name: 5-phosphoribosyl diphosphate is_a: CHEBI:21080 is_a: CHEBI:35158 [Term] id: CHEBI:48956 name: 5-O-phosphono-D-ribofuranosyl diphosphate synonym: "5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phosphorylribose-1-pyrophosphate" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)" RELATED [ChemIDplus:] synonym: "ribofuranose, 5-phosphate 1-pyrophosphate" RELATED [ChemIDplus:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] xref: Beilstein:1273542 "Beilstein Registry Number" xref: ChemIDplus:97-55-2 "CAS Registry Number" is_a: CHEBI:12164 [Term] id: CHEBI:17111 name: 5-O-phosphono-alpha-D-ribofuranosyl diphosphate alt_id: CHEBI:20625 alt_id: CHEBI:12159 alt_id: CHEBI:45139 alt_id: CHEBI:12160 alt_id: CHEBI:2121 synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "PRib-PP" RELATED [CBN:] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" RELATED [ChemIDplus:] synonym: "phosphoribosyl pyrophosphate" RELATED [ChemIDplus:] synonym: "phosphoribosylpyrophosphate" RELATED [ChEBI:] synonym: "5-phospho-alpha-D-ribose 1-diphosphate" RELATED [IntEnz:] synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" RELATED [MSDchem:] synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl 1-pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "5-Phosphoribosyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "PRPP" RELATED [KEGG COMPOUND:] synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] xref: Beilstein:60403 "Beilstein Registry Number" xref: ChemIDplus:7540-64-9 "CAS Registry Number" xref: MSDchem:PRP "MSDchem" xref: KEGG COMPOUND:C00119 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:48956 [Term] id: CHEBI:48955 name: 5-O-phosphono-beta-D-ribofuranosyl diphosphate synonym: "5-O-phosphono-beta-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1/f/h8-9,11-12,14H" RELATED InChI [ChEBI:] xref: Beilstein:6879552 "Beilstein Registry Number" is_a: CHEBI:48956 [Term] id: CHEBI:26563 name: ribose triphosphates synonym: "ribose triphosphate" RELATED [ChEBI:] synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:18159 name: ribose 5-triphosphate alt_id: CHEBI:15049 alt_id: CHEBI:8847 synonym: "ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ribose triphosphate" RELATED [IntEnz:] synonym: "Ribose triphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:62746-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33942 is_a: CHEBI:26563 [Term] id: CHEBI:28232 name: D-ribose 5-triphosphate alt_id: CHEBI:4239 alt_id: CHEBI:21084 synonym: "D-ribose 5-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-triphosphate" EXACT [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13O14P3/c6-1-3(7)5(9)4(8)2-17-21(13,14)19-22(15,16)18-20(10,11)12/h1,3-5,7-9H,2H2,(H,13,14)(H,15,16)(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11,13,15H" RELATED InChI [ChEBI:] xref: Beilstein:1717685 "Beilstein Registry Number" xref: ChemIDplus:62746-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C02884 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:18159 [Term] id: CHEBI:35158 name: ribose bisphosphates synonym: "ribose bisphosphate" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:17994 name: D-ribose 1,5-bis(dihydrogen phosphate) alt_id: CHEBI:21079 alt_id: CHEBI:13012 alt_id: CHEBI:4234 synonym: "1,5-di-O-phosphono-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribofuranose, 1,5-bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "Ribose-1,5-bisphosphate" RELATED [ChemIDplus:] synonym: "Ribose-1,5-diphosphate" RELATED [ChemIDplus:] synonym: "D-ribose 1,5-bisphosphate" RELATED [IntEnz:] synonym: "D-Ribose 1,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14689-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01151 "KEGG COMPOUND" is_a: CHEBI:35158 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:35159 name: ribose monophosphates synonym: "ribose monophosphate" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:35425 name: D-ribose 1-phosphate alt_id: CHEBI:4236 alt_id: CHEBI:21081 synonym: "1-O-phosphono-D-ribofuranose" RELATED [ChEBI:] synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-ribose 1-phosphates" RELATED [ChEBI:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00620 "KEGG COMPOUND" is_a: CHEBI:35159 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:16300 name: alpha-D-ribose 1-phosphate alt_id: CHEBI:12330 alt_id: CHEBI:45429 alt_id: CHEBI:45482 alt_id: CHEBI:22412 alt_id: CHEBI:12329 alt_id: CHEBI:10269 synonym: "1-O-phosphono-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "1-phospho-alpha-D-ribofuranose" RELATED [ChEBI:] synonym: "alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-ribose 1-phosphate" EXACT [ChEBI:] synonym: "Ribose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:14075-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00442 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:35425 [Term] id: CHEBI:48462 name: 5-deoxy-alpha-D-ribose 1-phosphate synonym: "C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16300 [Term] id: CHEBI:17797 name: D-ribose 5-phosphate alt_id: CHEBI:4238 alt_id: CHEBI:15048 alt_id: CHEBI:21083 alt_id: CHEBI:13013 synonym: "5-O-phosphono-D-ribose" RELATED [ChEBI:] synonym: "D-ribose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "Ribose 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C00117 "KEGG COMPOUND" is_a: CHEBI:35159 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:45425 name: 5-O-phosphono-beta-D-ribofuranose is_a: CHEBI:17797 [Term] id: CHEBI:18189 name: alpha-D-ribose 5-phosphate alt_id: CHEBI:22413 alt_id: CHEBI:10270 alt_id: CHEBI:12331 synonym: "5-O-phosphono-alpha-D-ribofuranose" RELATED [IUPAC:] synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "alpha-D-ribose 5-phosphate" EXACT [IntEnz:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03736 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:45506 is_a: CHEBI:17797 [Term] id: CHEBI:35160 name: phosphomethylriboses synonym: "phosphomethylribose" RELATED [ChEBI:] is_a: CHEBI:26562 [Term] id: CHEBI:16588 name: D-hamamelose 2(1)-(dihydrogen phosphate) alt_id: CHEBI:21035 alt_id: CHEBI:12989 alt_id: CHEBI:4193 synonym: "2-C-[(phosphonooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-hamamelose 2'-phosphate" RELATED [IntEnz:] synonym: "D-Hamamelose 2(1)-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03606 "KEGG COMPOUND" is_a: CHEBI:35160 relationship: has_functional_parent CHEBI:18004 [Term] id: CHEBI:27349 name: xylose phosphates synonym: "xylose phosphate" RELATED [ChEBI:] is_a: CHEBI:25900 [Term] id: CHEBI:15902 name: alpha-D-xylose 1-phosphate alt_id: CHEBI:12332 alt_id: CHEBI:22416 alt_id: CHEBI:10273 synonym: "1-O-phosphono-alpha-D-xylopyranose" RELATED [IUPAC:] synonym: "alpha-D-xylopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1[C@H](O)CO[C@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7P/c1-3-4(7)2-12-6(5(3)8)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6+/m0/s1/f/h9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03737 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28518 is_a: CHEBI:27349 [Term] id: CHEBI:37492 name: D-xylose 5-phosphate alt_id: CHEBI:21119 alt_id: CHEBI:4266 synonym: "5-O-phosphono-D-xylose" RELATED [IUPAC:] synonym: "D-xylose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylose-5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:1728059 "Beilstein Registry Number" xref: KEGG COMPOUND:C06814 "KEGG COMPOUND" is_a: CHEBI:27349 relationship: has_functional_parent CHEBI:15936 [Term] id: CHEBI:35138 name: aldotetrose phosphates synonym: "aldotetrose phosphate" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:23956 name: erythrose phosphates synonym: "erythrose phosphate" RELATED [ChEBI:] is_a: CHEBI:35138 [Term] id: CHEBI:16897 name: D-erythrose 4-phosphate(2-) alt_id: CHEBI:20927 synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphonato-D-erythrose" RELATED [IUPAC:] synonym: "D-erythrose 4-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7O7P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1/fC4H7O7P/q-2" RELATED InChI [ChEBI:] xref: Beilstein:9129751 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27904 relationship: is_conjugate_base_of CHEBI:48153 is_a: CHEBI:23956 [Term] id: CHEBI:48153 name: D-erythrose 4-phosphate alt_id: CHEBI:4114 alt_id: CHEBI:12921 alt_id: CHEBI:42349 synonym: "(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-erythrose" RELATED [IUPAC:] synonym: "D-erythrose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "ERYTHOSE-4-PHOSPHATE" RELATED [MSDchem:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1710821 "Beilstein Registry Number" xref: ChemIDplus:585-18-2 "CAS Registry Number" xref: KEGG COMPOUND:585-18-2 "CAS Registry Number" xref: KEGG COMPOUND:C00279 "KEGG COMPOUND" xref: MSDchem:E4P "MSDchem" relationship: is_conjugate_acid_of CHEBI:16897 relationship: has_functional_parent CHEBI:27904 is_a: CHEBI:23956 [Term] id: CHEBI:26991 name: threose phosphates synonym: "threose phosphate" RELATED [ChEBI:] is_a: CHEBI:35138 [Term] id: CHEBI:27508 name: D-threose 4-phosphate alt_id: CHEBI:4256 alt_id: CHEBI:21109 synonym: "(2R,3S)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-phosphono-D-threose" RELATED [IUPAC:] synonym: "D-threose 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Threose 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03109 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28587 is_a: CHEBI:26991 [Term] id: CHEBI:35142 name: aldotriose phosphates synonym: "aldotriose phosphate" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:17138 name: glyceraldehyde 3-phosphate alt_id: CHEBI:14333 alt_id: CHEBI:5446 synonym: "2-hydroxy-3-(phosphonooxy)propanal" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phosphoglyceraldehyde" RELATED [ChemIDplus:] synonym: "Glycerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "Glyzerinaldehyd-3-phosphat" RELATED [ChEBI:] synonym: "gliceraldehido-3-fosfato" RELATED [ChEBI:] synonym: "glyceraldehyde-3-phosphate" RELATED [ChEBI:] synonym: "glyceraldehyde 3-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "glyceraldehyde 3-phosphate" EXACT [IntEnz:] synonym: "Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:142-10-9 "CAS Registry Number" xref: Beilstein:1725008 "Beilstein Registry Number" xref: KEGG COMPOUND:142-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C00661 "KEGG COMPOUND" is_a: CHEBI:35142 relationship: has_functional_parent CHEBI:5445 [Term] id: CHEBI:29052 name: D-glyceraldehyde 3-phosphate alt_id: CHEBI:12984 alt_id: CHEBI:12983 alt_id: CHEBI:21026 alt_id: CHEBI:181 synonym: "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal" RELATED [KEGG COMPOUND:] synonym: "D-Glyceraldehyde 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1725007 "Beilstein Registry Number" xref: KEGG COMPOUND:591-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C00118 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17378 is_a: CHEBI:17138 relationship: is_enantiomer_of CHEBI:48932 [Term] id: CHEBI:48932 name: L-glyceraldehyde 3-phosphate synonym: "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7O6P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1725006 "Beilstein Registry Number" is_a: CHEBI:17138 relationship: is_enantiomer_of CHEBI:29052 relationship: has_functional_parent CHEBI:27975 [Term] id: CHEBI:35157 name: aldoheptose phosphates synonym: "aldoheptose phosphate" RELATED [ChEBI:] is_a: CHEBI:35131 [Term] id: CHEBI:28723 name: D-glycero-D-manno-heptose 7-phosphate alt_id: CHEBI:21032 alt_id: CHEBI:4190 synonym: "7-O-phosphono-D-glycero-D-manno-heptose" RELATED [IUPAC:] synonym: "D-glycero-D-manno-heptose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-D-manno-Heptose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07836 "KEGG COMPOUND" is_a: CHEBI:35157 [Term] id: CHEBI:28137 name: D-glycero-D-manno-heptose 1-phosphate alt_id: CHEBI:4189 alt_id: CHEBI:21031 synonym: "1-O-phosphono-D-glycero-Dmanno-heptopyranose" RELATED [IUPAC:] synonym: "D-glycero-Dmanno-heptopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-D-manno-Heptose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07838 "KEGG COMPOUND" is_a: CHEBI:35157 [Term] id: CHEBI:4188 name: D-glycero-D-manno-heptose 1,7-bisphosphate is_a: CHEBI:35157 [Term] id: CHEBI:35132 name: ketose phosphates synonym: "ketose phosphate" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:24972 name: ketohexose phosphates synonym: "ketohexose phosphate" RELATED [ChEBI:] is_a: CHEBI:35132 is_a: CHEBI:47878 [Term] id: CHEBI:24970 name: ketohexose bisphosphates synonym: "ketohexose bisphosphate" RELATED [ChEBI:] is_a: CHEBI:24972 [Term] id: CHEBI:16743 name: D-tagatose 1,6-bisphosphate alt_id: CHEBI:21096 alt_id: CHEBI:13024 synonym: "1,6-di-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-di-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxo-hex-2-ulose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 1,6-bisphosphate" EXACT [IntEnz:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16443 is_a: CHEBI:24970 [Term] id: CHEBI:49093 name: keto-D-tagatose 1,6-bisphosphate synonym: "1,6-di-O-phosphono-D-tagatose" RELATED [IUPAC:] synonym: "keto-D-tagatose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] is_a: CHEBI:16743 relationship: has_functional_parent CHEBI:47693 [Term] id: CHEBI:4250 name: D-tagatofuranose 1,6-bisphosphate synonym: "1,6-di-O-phosphono-D-tagatofuranose" RELATED [IUPAC:] synonym: "D-tagatofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 1,6-bisphosphate" RELATED [IntEnz:] synonym: "D-Tagatose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03785 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49088 is_a: CHEBI:16743 [Term] id: CHEBI:28602 name: beta-D-fructofuranose 2,6-bisphosphate alt_id: CHEBI:4122 alt_id: CHEBI:12351 alt_id: CHEBI:42586 alt_id: CHEBI:20933 synonym: "FRUCTOSE-2,6-DIPHOSPHATE" RELATED [MSDchem:] synonym: "D-Fructose 2,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "2,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructose 2,6-bisphosphate" RELATED [IntEnz:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00665 "KEGG COMPOUND" xref: MSDchem:FDP "MSDchem" is_a: CHEBI:24970 relationship: has_functional_parent CHEBI:28645 [Term] id: CHEBI:16905 name: D-fructose 1,6-bisphosphate alt_id: CHEBI:12924 alt_id: CHEBI:4120 synonym: "1,6-di-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "D-fructose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose 1,6-bisphosphate" EXACT [IntEnz:] synonym: "D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C00354 "KEGG COMPOUND" is_a: CHEBI:24970 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:37736 name: D-fructofuranose 1,6-bisphosphate synonym: "1,6-di-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose 1,6-bisphosphate" RELATED [IntEnz:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:2511822 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37721 is_a: CHEBI:16905 relationship: is_conjugate_acid_of CHEBI:49299 [Term] id: CHEBI:40595 name: alpha-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:32967 alt_id: CHEBI:40591 synonym: "1,6-di-O-phosphono-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "alpha-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [MSDchem:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:1690981 "Beilstein Registry Number" xref: MSDchem:AFP "MSDchem" relationship: is_conjugate_acid_of CHEBI:32968 is_a: CHEBI:37736 relationship: has_functional_parent CHEBI:37720 [Term] id: CHEBI:28013 name: beta-D-fructofuranose 1,6-bisphosphate alt_id: CHEBI:42553 alt_id: CHEBI:41014 alt_id: CHEBI:10374 alt_id: CHEBI:22767 synonym: "1,6-di-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA FRUCTOSE 1,6-DIPHOSPHATE" RELATED [MSDchem:] synonym: "beta-D-Fructose 1,6-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1/f/h10-11,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:1690982 "Beilstein Registry Number" xref: MSDchem:BFP "MSDchem" xref: KEGG COMPOUND:C05378 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28645 is_a: CHEBI:37736 relationship: is_conjugate_acid_of CHEBI:32966 [Term] id: CHEBI:39731 name: D-sorbose 1,6-bisphosphate synonym: "1,6-di-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "D-sorbose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] xref: MSDchem:2FP "MSDchem" xref: Beilstein:4820637 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17317 is_a: CHEBI:24970 [Term] id: CHEBI:24971 name: ketohexose monophosphates synonym: "ketohexose monophosphate" RELATED [ChEBI:] is_a: CHEBI:24972 [Term] id: CHEBI:18105 name: D-fructose 1-phosphate alt_id: CHEBI:12925 alt_id: CHEBI:4121 alt_id: CHEBI:5173 alt_id: CHEBI:20932 synonym: "1-O-phosphono-D-fructose" RELATED [ChEBI:] synonym: "D-fructose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose 1-phosphate" EXACT [IntEnz:] synonym: "D-Fructose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:15978-08-2 "CAS Registry Number" xref: KEGG COMPOUND:15978-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C01094 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15824 is_a: CHEBI:24971 [Term] id: CHEBI:37515 name: D-fructofuranose 1-phosphate alt_id: CHEBI:20930 alt_id: CHEBI:5174 synonym: "1-O-phosphono-D-fructofuranose" RELATED [IUPAC:] synonym: "D-fructofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose 1-phosphate" RELATED [IntEnz:] synonym: "Fructose 1-phosphate(furanose)" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05000 "KEGG COMPOUND" is_a: CHEBI:18105 [Term] id: CHEBI:37516 name: D-fructopyranose 1-phosphate alt_id: CHEBI:5175 alt_id: CHEBI:20931 synonym: "1-O-phosphono-D-fructopyranose" RELATED [IUPAC:] synonym: "D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose 1-phosphate(pyranose)" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:8216907 "Beilstein Registry Number" xref: KEGG COMPOUND:C05001 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37714 is_a: CHEBI:18105 [Term] id: CHEBI:42320 name: beta-D-fructopyranose 1-phosphate alt_id: CHEBI:37732 alt_id: CHEBI:42314 synonym: "1-O-phosphono-beta-D-fructopyranose" RELATED [IUPAC:] synonym: "beta-D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE" RELATED [MSDchem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2469539 "Beilstein Registry Number" xref: MSDchem:F1P "MSDchem" is_a: CHEBI:37516 relationship: has_functional_parent CHEBI:41005 [Term] id: CHEBI:27884 name: D-fructofuranose 2-phosphate alt_id: CHEBI:4123 alt_id: CHEBI:20934 synonym: "D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1650826 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37721 is_a: CHEBI:24971 [Term] id: CHEBI:12350 name: beta-D-fructofuranose 2-phosphate synonym: "2-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "2-phospho-beta-D-fructofuranose" RELATED [ChEBI:] synonym: "beta-D-fructofuranose 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-fructofuranose 2-phosphate" EXACT [IntEnz:] synonym: "beta-D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:] synonym: "beta-D-Fructose 2-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1386343 "Beilstein Registry Number" xref: ChemIDplus:19046-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C03267 "KEGG COMPOUND" is_a: CHEBI:27884 relationship: has_functional_parent CHEBI:28645 [Term] id: CHEBI:15946 name: D-fructose 6-phosphate alt_id: CHEBI:20935 alt_id: CHEBI:4124 alt_id: CHEBI:12926 synonym: "D-fructose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose-6-phosphate" RELATED [ChemIDplus:] synonym: "D-fructose 6-phosphates" RELATED [ChEBI:] synonym: "D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Neuberg ester" RELATED [KEGG COMPOUND:] synonym: "D-fructose 6-phosphate" EXACT [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:643-13-0 "CAS Registry Number" xref: KEGG COMPOUND:643-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00085 "KEGG COMPOUND" is_a: CHEBI:24971 relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:16084 name: beta-D-fructofuranose 6-phosphate alt_id: CHEBI:22768 alt_id: CHEBI:10375 alt_id: CHEBI:12352 alt_id: CHEBI:42378 synonym: "6-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fructose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "beta-D-fructose 6-phosphate" RELATED [IntEnz:] synonym: "FRUCTOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2334545 "Beilstein Registry Number" xref: KEGG COMPOUND:C05345 "KEGG COMPOUND" xref: MSDchem:F6P "MSDchem" relationship: has_functional_parent CHEBI:28645 is_a: CHEBI:15946 [Term] id: CHEBI:27973 name: D-arabino-hex-3-ulose 6-phosphate alt_id: CHEBI:1644 alt_id: CHEBI:20174 synonym: "6-O-phosphono-D-arabino-hex-3-ulose" RELATED [IUPAC:] synonym: "D-arabino-hex-3-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "A-3-H-6-P" RELATED [ChemIDplus:] synonym: "Arabino-3-hexulose-6-phosphate" RELATED [ChemIDplus:] synonym: "D-Arabino-3-hexulose, 6-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "D-arabino-3-Hexulose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-arabino-6-Phospho-hex-3-ulose" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:53010-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C06019 "KEGG COMPOUND" is_a: CHEBI:24971 [Term] id: CHEBI:28173 name: sorbose 1-phosphate alt_id: CHEBI:9204 alt_id: CHEBI:26728 synonym: "1-O-phosphonosorbose" RELATED [IUPAC:] synonym: "xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:24971 relationship: has_functional_parent CHEBI:27922 [Term] id: CHEBI:38342 name: L-sorbose 1-phosphate synonym: "1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "L-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbose 1P" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:1728988 "Beilstein Registry Number" xref: KEGG COMPOUND:C02888 "KEGG COMPOUND" is_a: CHEBI:28173 relationship: is_enantiomer_of CHEBI:39737 relationship: has_functional_parent CHEBI:17266 [Term] id: CHEBI:39737 name: D-sorbose 1-phosphate alt_id: CHEBI:38343 synonym: "1-O-phosphono-D-sorbose" RELATED [IUPAC:] synonym: "D-xylo-hex-2-ulose 1-(dihydrogen phosphate)" RELATED [IUPAC:] synonym: "D-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:4784960 "Beilstein Registry Number" xref: ChemIDplus:2650-47-7 "CAS Registry Number" is_a: CHEBI:28173 relationship: is_enantiomer_of CHEBI:38342 relationship: has_functional_parent CHEBI:17317 [Term] id: CHEBI:49094 name: tagatose 6-phosphate synonym: "6-O-phosphono-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonotagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:24971 [Term] id: CHEBI:13173 name: L-tagatose 6-phosphate synonym: "6-O-phosphono-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-L-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:37462 is_a: CHEBI:49094 [Term] id: CHEBI:15845 name: keto-L-tagatose 6-phosphate alt_id: CHEBI:21396 synonym: "6-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "keto-L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-L-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] is_a: CHEBI:13173 relationship: is_enantiomer_of CHEBI:47947 [Term] id: CHEBI:6307 name: L-tagatofuranose 6-phosphate synonym: "6-O-phosphono-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tagatose 6-phosphate" RELATED [IntEnz:] synonym: "L-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:136598-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C06312 "KEGG COMPOUND" is_a: CHEBI:13173 [Term] id: CHEBI:17837 name: D-tagatose 6-phosphate alt_id: CHEBI:13025 alt_id: CHEBI:21097 synonym: "6-O-phosphono-D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16443 is_a: CHEBI:49094 [Term] id: CHEBI:4251 name: D-tagatofuranose 6-phosphate synonym: "6-O-phosphono-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 6-phosphate" RELATED [IntEnz:] synonym: "D-Tagatose 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01097 "KEGG COMPOUND" is_a: CHEBI:17837 [Term] id: CHEBI:45804 name: beta-D-tagatofuranose 6-phosphate synonym: "6-O-phosphono-beta-D-tagatofuranose" RELATED [IUPAC:] synonym: "beta-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "TAGATOSE-6-PHOSPHATE" RELATED [MSDchem:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6-/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: MSDchem:TA6 "MSDchem" is_a: CHEBI:4251 [Term] id: CHEBI:47946 name: alpha-D-tagatofuranose 6-phosphate synonym: "6-O-phosphono-alpha-D-tagatofuranose" RELATED [IUPAC:] synonym: "alpha-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:53798-20-2 "CAS Registry Number" is_a: CHEBI:4251 [Term] id: CHEBI:47947 name: keto-D-tagatose 6-phosphate synonym: "keto-D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-D-tagatose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose 6-phosphate" RELATED [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:1728992 "Beilstein Registry Number" is_a: CHEBI:17837 relationship: has_functional_parent CHEBI:47693 relationship: is_enantiomer_of CHEBI:15845 [Term] id: CHEBI:24964 name: deoxyketohexose phosphates synonym: "ketodeoxyhexose phosphate" RELATED [ChEBI:] is_a: CHEBI:24972 is_a: CHEBI:23639 [Term] id: CHEBI:16647 name: L-fuculose 1-phosphate alt_id: CHEBI:13105 alt_id: CHEBI:13104 alt_id: CHEBI:21296 synonym: "6-deoxy-1-O-phosphono-L-tagatose" RELATED [IUPAC:] synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-tagatose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13O8P" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1881578 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17617 is_a: CHEBI:24964 [Term] id: CHEBI:17892 name: L-rhamnulose 1-phosphate alt_id: CHEBI:6294 alt_id: CHEBI:21381 alt_id: CHEBI:13162 synonym: "6-deoxy-1-O-phosphono-L-sorbose" RELATED [IUPAC:] synonym: "6-deoxy-L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rhamnulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+/m0/s1/f/h11-12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01131 "KEGG COMPOUND" xref: Beilstein:6143004 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17897 is_a: CHEBI:24964 [Term] id: CHEBI:24976 name: ketopentose phosphates synonym: "ketopentose phosphate" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:26573 name: ribulose phosphates synonym: "ribulose phosphate" RELATED [ChEBI:] is_a: CHEBI:24976 [Term] id: CHEBI:16710 name: D-ribulose 1,5-bisphosphate alt_id: CHEBI:13017 alt_id: CHEBI:4242 alt_id: CHEBI:21087 synonym: "1,5-di-O-phosphono-D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-di-O-phosphono-D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-pentulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose 1,5-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "C5H12O11P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:24218-00-6 "CAS Registry Number" xref: KEGG COMPOUND:C01182 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17173 is_a: CHEBI:26573 [Term] id: CHEBI:23638 name: deoxyribulose phosphates synonym: "deoxyribulose phosphate" RELATED [ChEBI:] is_a: CHEBI:26573 is_a: CHEBI:35161 [Term] id: CHEBI:29112 name: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate alt_id: CHEBI:566 alt_id: CHEBI:11186 alt_id: CHEBI:18959 alt_id: CHEBI:565 synonym: "1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose" RELATED [ChEBI:] synonym: "1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate" EXACT [IntEnz:] synonym: "1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate" RELATED [KEGG COMPOUND:] synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1/f/h17,19-20H" RELATED InChI [ChEBI:] xref: ChemIDplus:5962-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C10528 "KEGG COMPOUND" xref: KEGG COMPOUND:C01302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17173 is_a: CHEBI:23638 [Term] id: CHEBI:28096 name: S-methyl-5-thio-D-ribulose 1-phosphate alt_id: CHEBI:44141 alt_id: CHEBI:2100 alt_id: CHEBI:20615 alt_id: CHEBI:12768 synonym: "5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-S-methyl-1-O-phosphono-5-thio-D-ribulose" RELATED [IUPAC:] synonym: "5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methyl-5-thio-D-ribulose 1-phosphate" EXACT [IntEnz:] synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04582 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17173 is_a: CHEBI:23638 [Term] id: CHEBI:26571 name: ribulose 1-phosphate is_a: CHEBI:26573 relationship: has_functional_parent CHEBI:28721 [Term] id: CHEBI:37455 name: ribulose 5-phosphate alt_id: CHEBI:26572 alt_id: CHEBI:13040 is_a: CHEBI:26573 relationship: has_functional_parent CHEBI:28721 [Term] id: CHEBI:17363 name: D-ribulose 5-phosphate alt_id: CHEBI:40192 alt_id: CHEBI:21088 alt_id: CHEBI:4243 alt_id: CHEBI:13018 synonym: "D-erythro-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C00199 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17173 is_a: CHEBI:37455 [Term] id: CHEBI:17666 name: L-ribulose 5-phosphate alt_id: CHEBI:21383 alt_id: CHEBI:6296 alt_id: CHEBI:13164 synonym: "5-O-phosphono-L-erythro-pent-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-ribulose" RELATED [IUPAC:] synonym: "L-erythro-pent-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:6862306 "Beilstein Registry Number" xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C01101 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16880 is_a: CHEBI:37455 [Term] id: CHEBI:1970 name: 5'-phospho-D-ribulosylmethylideneamine is_a: CHEBI:26573 [Term] id: CHEBI:27355 name: xylulose phosphates synonym: "xylulose phosphate" RELATED [ChEBI:] is_a: CHEBI:24976 [Term] id: CHEBI:28566 name: L-xylulose 1-phosphate alt_id: CHEBI:6327 alt_id: CHEBI:21426 synonym: "1-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "L-xylulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06441 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17399 is_a: CHEBI:27355 [Term] id: CHEBI:27354 name: xylulose 5-phosphate synonym: "xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:27355 relationship: has_functional_parent CHEBI:27353 [Term] id: CHEBI:16332 name: D-xylulose 5-phosphate alt_id: CHEBI:21121 alt_id: CHEBI:13036 alt_id: CHEBI:4269 synonym: "5-O-phosphono-D-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-D-xylulose" RELATED [IUPAC:] synonym: "D-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylulose-5-phosphate" RELATED [ChemIDplus:] synonym: "D-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:1913425 "Beilstein Registry Number" xref: ChemIDplus:60802-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C00231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17140 relationship: is_enantiomer_of CHEBI:16593 is_a: CHEBI:27354 [Term] id: CHEBI:16593 name: L-xylulose 5-phosphate alt_id: CHEBI:13191 alt_id: CHEBI:21427 alt_id: CHEBI:6328 synonym: "5-O-phosphono-L-threo-pentos-2-ulose" RELATED [IUPAC:] synonym: "5-O-phosphono-L-xylulose" RELATED [IUPAC:] synonym: "L-threo-pentos-2-ulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylulose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1/f/h10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03291 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17399 relationship: is_enantiomer_of CHEBI:16332 is_a: CHEBI:27354 [Term] id: CHEBI:16493 name: 1-deoxy-D-xylulose 5-phosphate alt_id: CHEBI:11254 alt_id: CHEBI:622 synonym: "(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose 5-phosphate" EXACT [KEGG COMPOUND:] synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11437 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17140 is_a: CHEBI:27355 [Term] id: CHEBI:28003 name: 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine alt_id: CHEBI:19367 alt_id: CHEBI:926 is_a: CHEBI:24976 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:35133 name: ketoheptose phosphates alt_id: CHEBI:24968 alt_id: CHEBI:24524 synonym: "ketoheptose phosphate" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:9082 name: sedoheptulose 1-phosphate synonym: "1-O-phosphono-D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-altro-hept-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sedoheptulose 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1/f/h14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 is_a: CHEBI:35133 [Term] id: CHEBI:16421 name: 1-deoxy-D-altro-heptulose 7-phosphate alt_id: CHEBI:620 alt_id: CHEBI:11253 alt_id: CHEBI:19037 synonym: "1-deoxy-7-O-phosphono-D-altro-hept-2-ulose" RELATED [IUPAC:] synonym: "1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-altro-heptulose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT [IntEnz:] synonym: "1-deoxy-D-altro-heptulose 7-phosphate" EXACT [ChEBI:] synonym: "C7H15O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1/f/h13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04359 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 is_a: CHEBI:35133 [Term] id: CHEBI:17969 name: sedoheptulose 1,7-bisphosphate alt_id: CHEBI:26620 alt_id: CHEBI:9081 alt_id: CHEBI:15072 synonym: "D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sedoheptulose 1,7-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose 1,7-biphosphate" RELATED [KEGG COMPOUND:] synonym: "sedoheptulose 1,7-bisphosphate" EXACT [IntEnz:] synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1/f/h13-14,16-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:815-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C00447 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 is_a: CHEBI:35133 [Term] id: CHEBI:15721 name: sedoheptulose 7-phosphate alt_id: CHEBI:26621 alt_id: CHEBI:4244 alt_id: CHEBI:15073 alt_id: CHEBI:15074 alt_id: CHEBI:9083 synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sedoheptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "D-altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:] synonym: "altro-Heptulose 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2646-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C05382 "KEGG COMPOUND" xref: KEGG COMPOUND:C00281 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16802 is_a: CHEBI:35133 [Term] id: CHEBI:24980 name: ketotetrose phosphates synonym: "ketotetrose phosphate" RELATED [ChEBI:] is_a: CHEBI:35132 [Term] id: CHEBI:4116 name: D-erythrulose 4-phosphate relationship: has_functional_parent CHEBI:16023 is_a: CHEBI:24980 [Term] id: CHEBI:14216 name: erythrulose 1-phosphate synonym: "3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "erythrulose 1-phosphate" EXACT [IntEnz:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] is_a: CHEBI:24980 relationship: has_functional_parent CHEBI:23958 [Term] id: CHEBI:17063 name: L-erythrulose 1-phosphate alt_id: CHEBI:23959 alt_id: CHEBI:4849 synonym: "(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone" RELATED [ChemIDplus:] synonym: "L-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythrulose 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:16409-92-0 "CAS Registry Number" xref: Beilstein:1711143 "Beilstein Registry Number" xref: KEGG COMPOUND:C03394 "KEGG COMPOUND" is_a: CHEBI:14216 relationship: has_functional_parent CHEBI:27913 relationship: is_enantiomer_of CHEBI:48262 [Term] id: CHEBI:48262 name: D-erythrulose 1-phosphate synonym: "(3R)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9O7P" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:4744009 "Beilstein Registry Number" is_a: CHEBI:14216 relationship: is_enantiomer_of CHEBI:17063 relationship: has_functional_parent CHEBI:16023 [Term] id: CHEBI:24356 name: glycerone phosphates is_a: CHEBI:24358 is_a: CHEBI:35132 [Term] id: CHEBI:22231 name: acylglycerone phosphates synonym: "acylglycerone phosphate" RELATED [ChEBI:] is_a: CHEBI:24356 [Term] id: CHEBI:15835 name: 1-acylglycerone 3-phosphates alt_id: CHEBI:11229 alt_id: CHEBI:2466 alt_id: CHEBI:18995 alt_id: CHEBI:13731 synonym: "1-Acyl-glycerone 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Acylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyacetone phosphate acyl ester" RELATED [KEGG COMPOUND:] synonym: "acylglycerone phosphate" RELATED [IntEnz:] synonym: "C4H6O7PR" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(=O)COC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C03372 "KEGG COMPOUND" is_a: CHEBI:22231 [Term] id: CHEBI:36475 name: 1-oleoylglycerone 3-phosphate alt_id: CHEBI:19076 alt_id: CHEBI:7745 synonym: "2-oxo-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H39O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/f/h24-25H" RELATED InChI [ChEBI:] xref: Beilstein:9963702 "Beilstein Registry Number" xref: KEGG COMPOUND:C03630 "KEGG COMPOUND" is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:17868 name: 1-palmitoylglycerone 3-phosphate alt_id: CHEBI:7900 alt_id: CHEBI:19079 alt_id: CHEBI:14733 synonym: "2-oxo-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester" RELATED [ChemIDplus:] synonym: "Hexadecanoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "Palmitoyl dihydroxyacetone phosphate" RELATED [ChemIDplus:] synonym: "Palmitoyl glycerone phosphate" RELATED [ChemIDplus:] synonym: "Palmitoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "1-palmitoylglycerone 3-phosphate" EXACT [ChEBI:] synonym: "1-palmitoylglycerone 3-phosphate" EXACT [IntEnz:] synonym: "C19H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/f/h22-23H" RELATED InChI [ChEBI:] xref: ChemIDplus:17378-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C01192 "KEGG COMPOUND" is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:36476 name: 1-stearoylglycerone 3-phosphate alt_id: CHEBI:9258 alt_id: CHEBI:19105 synonym: "2-oxo-3-(phosphonooxy)propyl octadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Stearoylglycerone phosphate" RELATED [KEGG COMPOUND:] synonym: "C21H41O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/f/h24-25H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03805 "KEGG COMPOUND" is_a: CHEBI:15835 relationship: has_functional_parent CHEBI:16016 [Term] id: CHEBI:22335 name: alkylglycerone phosphates synonym: "alkylglycerone phosphate" RELATED [ChEBI:] is_a: CHEBI:24356 [Term] id: CHEBI:17197 name: O-alkylglycerone phosphates alt_id: CHEBI:7675 alt_id: CHEBI:12688 alt_id: CHEBI:13813 alt_id: CHEBI:21941 synonym: "OP(O)(=O)OCC(=O)CO[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:22335 [Term] id: CHEBI:16108 name: glycerone phosphate alt_id: CHEBI:14342 alt_id: CHEBI:24355 alt_id: CHEBI:14341 alt_id: CHEBI:5454 alt_id: CHEBI:39571 synonym: "1,3-Dihydroxy-2-propanone monodihydrogen phosphate" RELATED [ChemIDplus:] synonym: "1-Hydroxy-3-(phosphonooxy)acetone" RELATED [ChemIDplus:] synonym: "2-Propanone, 1-hydroxy-3-(phosphonooxy)-" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "DHAP" RELATED [ChEBI:] synonym: "Dihydroxyacetone phosphate" RELATED [KEGG COMPOUND:] synonym: "Glycerone phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1708891 "Beilstein Registry Number" xref: ChemIDplus:57-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C00111 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16016 is_a: CHEBI:24356 [Term] id: CHEBI:35139 name: uronic acid phosphates synonym: "uronic acid phosphate" RELATED [ChEBI:] is_a: CHEBI:33447 [Term] id: CHEBI:37441 name: ketoaldose phosphates is_a: CHEBI:33447 [Term] id: CHEBI:47878 name: hexose phosphates is_a: CHEBI:33447 [Term] id: CHEBI:15965 name: D-hexose phosphate alt_id: CHEBI:12992 alt_id: CHEBI:4196 def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." [] synonym: "D-hexose phosphate" EXACT [IntEnz:] synonym: "D-Hexose phosphate" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02672 "KEGG COMPOUND" is_a: CHEBI:47878 [Term] id: CHEBI:4195 name: D-hexose 6-phosphate synonym: "D-hexose 6-phosphate" EXACT [IntEnz:] synonym: "D-Hexose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02965 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4194 is_a: CHEBI:47877 is_a: CHEBI:15965 [Term] id: CHEBI:17348 name: D-aldohexose 6-phosphate alt_id: CHEBI:12991 def: "Any D-aldose having a six-carbon chain with a phosphate group at C-6." [] synonym: "6-O-phosphono-D-glycero-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-hexose 6-phosphate" RELATED [IntEnz:] synonym: "C6H13O9P" RELATED FORMULA [ChEBI:] is_a: CHEBI:4195 is_a: CHEBI:2559 [Term] id: CHEBI:47877 name: hexose 6-phosphate is_a: CHEBI:47878 [Term] id: CHEBI:2559 name: aldohexose 6-phosphate synonym: "Aldohexose 6-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03251 "KEGG COMPOUND" is_a: CHEBI:47877 [Term] id: CHEBI:26187 name: polyprenyl phospho carbohydrates is_a: CHEBI:26816 is_a: CHEBI:24397 is_a: CHEBI:16460 [Term] id: CHEBI:26185 name: polyprenyl glycosyl phosphates is_a: CHEBI:26187 [Term] id: CHEBI:15812 name: dolichyl beta-D-glucosyl phosphates alt_id: CHEBI:4689 alt_id: CHEBI:23880 alt_id: CHEBI:14191 is_a: CHEBI:23875 is_a: CHEBI:26185 [Term] id: CHEBI:17298 name: dolichyl D-xylosyl phosphates alt_id: CHEBI:23878 alt_id: CHEBI:14195 alt_id: CHEBI:14196 alt_id: CHEBI:4687 is_a: CHEBI:23875 is_a: CHEBI:26185 [Term] id: CHEBI:15809 name: dolichyl D-mannosyl phosphates alt_id: CHEBI:23885 alt_id: CHEBI:14201 alt_id: CHEBI:4694 alt_id: CHEBI:14194 is_a: CHEBI:23875 is_a: CHEBI:26185 [Term] id: CHEBI:17624 name: dolichyl beta-D-mannosyl phosphates alt_id: CHEBI:4690 alt_id: CHEBI:14192 alt_id: CHEBI:23881 is_a: CHEBI:15809 [Term] id: CHEBI:17223 name: polyprenyl glucosyl phosphates alt_id: CHEBI:14863 alt_id: CHEBI:8320 alt_id: CHEBI:26204 is_a: CHEBI:26185 [Term] id: CHEBI:28690 name: beta-D-glucosyl undecaprenyl phosphate alt_id: CHEBI:10402 alt_id: CHEBI:22800 is_a: CHEBI:17223 [Term] id: CHEBI:16046 name: alpha-D-galactosyl undecaprenyl diphosphate alt_id: CHEBI:22383 alt_id: CHEBI:12315 alt_id: CHEBI:10240 synonym: "1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-diphosphoundecaprenol" RELATED [IntEnz:] synonym: "alpha-D-Galactosyl-diphosphoundecaprenol" RELATED [KEGG COMPOUND:] synonym: "C61H102O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04507 "KEGG COMPOUND" is_a: CHEBI:26185 [Term] id: CHEBI:16402 name: beta-D-mannosyl decaprenyl phosphate alt_id: CHEBI:22810 alt_id: CHEBI:12385 alt_id: CHEBI:10409 is_a: CHEBI:26185 [Term] id: CHEBI:24274 name: glucosaminylphosphodolichols is_a: CHEBI:23875 is_a: CHEBI:26185 [Term] id: CHEBI:17198 name: dolichyl N-acetyl-alpha-D-glucosaminyl phosphate alt_id: CHEBI:23879 alt_id: CHEBI:14193 alt_id: CHEBI:4688 is_a: CHEBI:24274 [Term] id: CHEBI:18278 name: N-acetyl-D-glucosaminyldiphosphodolichol alt_id: CHEBI:7136 alt_id: CHEBI:21535 alt_id: CHEBI:12568 alt_id: CHEBI:12458 is_a: CHEBI:24274 [Term] id: CHEBI:24962 name: ketoaldonic acid phosphates is_a: CHEBI:26816 [Term] id: CHEBI:16925 name: 6-phospho-5-dehydro-2-deoxy-D-gluconic acid alt_id: CHEBI:1075 alt_id: CHEBI:12116 alt_id: CHEBI:12229 alt_id: CHEBI:20751 alt_id: CHEBI:19551 alt_id: CHEBI:2230 synonym: "2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [ChEBI:] synonym: "6-phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [ChEBI:] synonym: "5-Dehydro-2-deoxy-D-gluconate 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "6-Phospho-5-dehydro-2-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1/f/h9,12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04456 "KEGG COMPOUND" is_a: CHEBI:24962 [Term] id: CHEBI:18069 name: 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid alt_id: CHEBI:20006 alt_id: CHEBI:11552 alt_id: CHEBI:11788 alt_id: CHEBI:1494 synonym: "3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [ChEBI:] synonym: "3-deoxy-D-manno-octulosonate 8-phosphate" RELATED [ChEBI:] synonym: "2-Dehydro-3-deoxy-D-octonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-manno-octulosonate 8-phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H15O11P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1/f/h14,16-17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04478 "KEGG COMPOUND" is_a: CHEBI:24962 [Term] id: CHEBI:18150 name: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid alt_id: CHEBI:29477 alt_id: CHEBI:20003 alt_id: CHEBI:19523 alt_id: CHEBI:11785 alt_id: CHEBI:1053 alt_id: CHEBI:11786 alt_id: CHEBI:11544 synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3-deoxy-D-arabino-heptulosonate-7-phosphate" RELATED [ChemIDplus:] synonym: "2-Dahp" RELATED [KEGG COMPOUND:] synonym: "2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-arabino-heptulosonic acid 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-arabino-heptulonate 7-phosphate" RELATED [KEGG COMPOUND:] synonym: "DAHP" RELATED [KEGG COMPOUND:] synonym: "C7H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1/f/h12,14-15H" RELATED InChI [ChEBI:] xref: Beilstein:9347056 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2627-73-8 "CAS Registry Number" xref: KEGG COMPOUND:2627-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C04691 "KEGG COMPOUND" is_a: CHEBI:24962 [Term] id: CHEBI:15865 name: 6-phospho-2-dehydro-D-gluconate(1-) alt_id: CHEBI:12228 synonym: "6-O-phosphono-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphono-D-fructosonate" RELATED [ChEBI:] synonym: "6-phospho-2-dehydro-D-gluconate" RELATED [IntEnz:] synonym: "C6H10O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1/fC6H10O10P/h13-14H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:24962 relationship: is_conjugate_base_of CHEBI:2229 relationship: is_conjugate_acid_of CHEBI:20750 [Term] id: CHEBI:20750 name: 6-phospho-2-dehydro-D-gluconate(3-) synonym: "6-O-phosphonato-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-phosphonato-D-fructosonate" RELATED [ChEBI:] synonym: "C6H8O10P" RELATED FORMULA [ChEBI:] synonym: "O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1/fC6H8O10P/q-3" RELATED InChI [ChEBI:] xref: Beilstein:6609981 "Beilstein Registry Number" is_a: CHEBI:24962 relationship: is_conjugate_base_of CHEBI:15865 [Term] id: CHEBI:41584 name: 6-O-phosphono-beta-D-psicofuranosonic acid is_a: CHEBI:24962 [Term] id: CHEBI:36974 name: aminoglycoside phosphates is_a: CHEBI:26816 [Term] id: CHEBI:16021 name: oleandomycin 2'-O-phosphate alt_id: CHEBI:14683 alt_id: CHEBI:25660 alt_id: CHEBI:7738 synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-2-O-phosphono-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleandomycin 2'-O-phosphate" EXACT [KEGG COMPOUND:] synonym: "C35H62NO15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03796 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16869 is_a: CHEBI:36974 [Term] id: CHEBI:37429 name: aldonolactone phosphates is_a: CHEBI:26816 [Term] id: CHEBI:37549 name: glycoside phosphates is_a: CHEBI:26816 [Term] id: CHEBI:37639 name: polysaccharide phosphates is_a: CHEBI:26816 [Term] id: CHEBI:14808 name: phospho-alpha-glucan is_a: CHEBI:37639 [Term] id: CHEBI:37702 name: aldonate ester phosphates is_a: CHEBI:26816 [Term] id: CHEBI:35724 name: carbohydrate sulfates synonym: "carbohydrate sulphates" RELATED [ChEBI:] is_a: CHEBI:23008 is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:24589 name: monosaccharide sulfates is_a: CHEBI:35724 [Term] id: CHEBI:28525 name: D-galactose 6-sulfate alt_id: CHEBI:4142 alt_id: CHEBI:20959 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:24589 [Term] id: CHEBI:16809 name: D-glucose 6-sulfate alt_id: CHEBI:4171 alt_id: CHEBI:12969 alt_id: CHEBI:21003 synonym: "6-O-sulfo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glucose 6-sulfate" EXACT [KEGG COMPOUND:] synonym: "D-glucose 6-sulfate" EXACT [IntEnz:] synonym: "C6H12O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02827 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:24589 [Term] id: CHEBI:24585 name: hexosamine sulfates is_a: CHEBI:24589 [Term] id: CHEBI:24155 name: galactosamine sulfates is_a: CHEBI:24585 [Term] id: CHEBI:20361 name: (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfates is_a: CHEBI:24155 [Term] id: CHEBI:15931 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose alt_id: CHEBI:11983 alt_id: CHEBI:1824 alt_id: CHEBI:20359 synonym: "2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" RELATED [IntEnz:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" RELATED [KEGG COMPOUND:] synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1/f/h15,20,23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04864 "KEGG COMPOUND" is_a: CHEBI:20361 [Term] id: CHEBI:16735 name: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose alt_id: CHEBI:20360 alt_id: CHEBI:11984 alt_id: CHEBI:1825 synonym: "2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [ChEBI:] synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [IntEnz:] synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" RELATED [KEGG COMPOUND:] synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1=C(O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O)C([H])(COS(O)(=O)=O)O[C@@]([H])(O)C2([H])NC(C)=O)C([H])(O)[C@@]1([H])O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5?,7?,8?,9?,10-,11?,13+,14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04865 "KEGG COMPOUND" is_a: CHEBI:20361 [Term] id: CHEBI:28447 name: N-acetyl-D-galactosamine 6-sulfate alt_id: CHEBI:7112 alt_id: CHEBI:21504 relationship: has_functional_parent CHEBI:28037 is_a: CHEBI:24155 [Term] id: CHEBI:37878 name: glucosamine sulfates alt_id: CHEBI:37877 alt_id: CHEBI:24270 is_a: CHEBI:37876 is_a: CHEBI:24585 [Term] id: CHEBI:28132 name: N-acetyl-D-glucosamine 6-sulfate alt_id: CHEBI:21522 alt_id: CHEBI:7128 relationship: has_functional_parent CHEBI:17411 is_a: CHEBI:37878 [Term] id: CHEBI:28448 name: N-acetylglucosamine 4-sulfate alt_id: CHEBI:21608 alt_id: CHEBI:7202 is_a: CHEBI:37878 [Term] id: CHEBI:28406 name: N-acetyl-D-glucosamine 4-sulfate alt_id: CHEBI:21520 alt_id: CHEBI:7126 is_a: CHEBI:28448 relationship: has_functional_parent CHEBI:17411 [Term] id: CHEBI:17316 name: 2-N,6-O-disulfo-D-glucosamine alt_id: CHEBI:7361 alt_id: CHEBI:21812 alt_id: CHEBI:12628 alt_id: CHEBI:7068 alt_id: CHEBI:12421 synonym: "2-N-sulfo-6-O-sulfo-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),6-disulfo-D-glucosamine" RELATED [IntEnz:] synonym: "N,6-O-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "N2,6-Disulfo-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO11S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NS(O)(=O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03789 "KEGG COMPOUND" is_a: CHEBI:37878 is_a: CHEBI:21794 [Term] id: CHEBI:27894 name: glycerone sulfate alt_id: CHEBI:5455 alt_id: CHEBI:24357 synonym: "3-hydroxy-2-oxopropyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyacetone monosulfate" RELATED [ChEBI:] synonym: "Dihydroxyacetone sulfate" RELATED [KEGG COMPOUND:] synonym: "Glycerone sulfate" EXACT [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:4390269 "Beilstein Registry Number" xref: KEGG COMPOUND:C02543 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16016 is_a: CHEBI:35724 [Term] id: CHEBI:26829 name: sulfoglycolipids def: "Sulfate esters of glycolipids." [] synonym: "sulfolipid" RELATED [ChEBI:] synonym: "sulfolipids" RELATED [ChEBI:] is_a: CHEBI:33563 is_a: CHEBI:35724 [Term] id: CHEBI:26828 name: sulfolipid I is_a: CHEBI:26829 [Term] id: CHEBI:36477 name: sulfoglycosphingolipids is_a: CHEBI:36526 is_a: CHEBI:26829 [Term] id: CHEBI:37986 name: lactosylceramide sulfates alt_id: CHEBI:6355 alt_id: CHEBI:25007 is_a: CHEBI:36477 is_a: CHEBI:17950 [Term] id: CHEBI:17507 name: psychosine sulfate alt_id: CHEBI:26371 alt_id: CHEBI:8620 alt_id: CHEBI:14967 synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside" RELATED [ChEBI:] synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Psychosine sulfate" EXACT [KEGG COMPOUND:] synonym: "psychosine sulfate" EXACT [IntEnz:] synonym: "C24H47NO10S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02744 "KEGG COMPOUND" is_a: CHEBI:36477 relationship: has_functional_parent CHEBI:16874 [Term] id: CHEBI:18318 name: galactosylceramide sulfates alt_id: CHEBI:14289 alt_id: CHEBI:24143 alt_id: CHEBI:26827 alt_id: CHEBI:24142 alt_id: CHEBI:9338 alt_id: CHEBI:36499 synonym: "galactosylceramide sulfate" RELATED [IntEnz:] synonym: "Cerebroside 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "Galactosylceramidesulfate" RELATED [KEGG COMPOUND:] synonym: "Sulfatide" RELATED [KEGG COMPOUND:] synonym: "C25H46NO11SR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06125 "KEGG COMPOUND" is_a: CHEBI:36498 is_a: CHEBI:36477 [Term] id: CHEBI:28848 name: digalactosylceramide sulfates alt_id: CHEBI:4541 alt_id: CHEBI:23718 is_a: CHEBI:28811 is_a: CHEBI:36477 [Term] id: CHEBI:37861 name: nucleotide-sugar sulfates is_a: CHEBI:35724 [Term] id: CHEBI:37909 name: oligosaccharide sulfates is_a: CHEBI:35724 [Term] id: CHEBI:1612 name: 3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate is_a: CHEBI:37909 [Term] id: CHEBI:45560 name: sucrose octasulfate is_a: CHEBI:37909 [Term] id: CHEBI:37944 name: polysaccharide sulfates is_a: CHEBI:35724 [Term] id: CHEBI:37421 name: carbohydrate lactones is_a: CHEBI:23008 is_a: CHEBI:25000 [Term] id: CHEBI:22302 name: aldonolactones is_a: CHEBI:37421 [Term] id: CHEBI:22598 name: arabinonolactones is_a: CHEBI:22302 [Term] id: CHEBI:37422 name: arabinono-1,4-lactone is_a: CHEBI:22598 [Term] id: CHEBI:17863 name: cellobiono-1,5-lactone alt_id: CHEBI:23060 alt_id: CHEBI:13951 alt_id: CHEBI:3521 synonym: "beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone" RELATED [ChEBI:] synonym: "cellobiono-1,5-lactone" EXACT [IntEnz:] synonym: "Cellobiono-1,5-lactone" EXACT [KEGG COMPOUND:] synonym: "Cellobiose-1,5-lactone" RELATED [KEGG COMPOUND:] synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(O)C(=O)OC([H])(CO)[C@@]([H])(O[C@]2([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C2([H])O)[C@]1([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3?,4?,5-,6?,7?,8?,9?,10-,12+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01093 "KEGG COMPOUND" is_a: CHEBI:22302 [Term] id: CHEBI:24117 name: fuconolactones is_a: CHEBI:22302 [Term] id: CHEBI:24150 name: galactonolactones is_a: CHEBI:22302 [Term] id: CHEBI:24267 name: gluconolactones is_a: CHEBI:22302 [Term] id: CHEBI:26545 name: rhamnonolactones is_a: CHEBI:22302 [Term] id: CHEBI:27347 name: xylonolactones is_a: CHEBI:22302 [Term] id: CHEBI:37432 name: mannonolactones is_a: CHEBI:22302 [Term] id: CHEBI:25167 name: mannosaminolactones is_a: CHEBI:37432 [Term] id: CHEBI:21643 name: N-acyl-D-mannosaminolactones is_a: CHEBI:25167 [Term] id: CHEBI:37433 name: gulonolactones is_a: CHEBI:22302 [Term] id: CHEBI:37434 name: ribonolactones is_a: CHEBI:22302 [Term] id: CHEBI:37426 name: aldarolactones is_a: CHEBI:37421 [Term] id: CHEBI:37427 name: ketoaldonolactones is_a: CHEBI:37421 [Term] id: CHEBI:28745 name: L-xylo-hex-3-ulonolactone alt_id: CHEBI:13068 alt_id: CHEBI:6337 alt_id: CHEBI:21419 synonym: "L-xylo-hex-3-ulono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "L-xylo-hex-3-ulonolactone" EXACT [IntEnz:] synonym: "L-xylo-Hex-3-ulono-1,4-lactone" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulonolactone" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03289 "KEGG COMPOUND" is_a: CHEBI:37427 [Term] id: CHEBI:37431 name: uronolactones is_a: CHEBI:37421 [Term] id: CHEBI:24301 name: glucuronolactones is_a: CHEBI:37431 [Term] id: CHEBI:37423 name: galacturonolactones is_a: CHEBI:37431 [Term] id: CHEBI:24821 name: indolyl carbohydrates is_a: CHEBI:24828 is_a: CHEBI:23008 [Term] id: CHEBI:17990 name: 1-O-(indol-3-ylacetyl)-beta-D-glucose alt_id: CHEBI:14448 alt_id: CHEBI:18978 alt_id: CHEBI:14449 alt_id: CHEBI:24805 alt_id: CHEBI:5907 alt_id: CHEBI:5906 relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:24821 [Term] id: CHEBI:20774 name: 7-(beta-D-glucosyloxy)indole-3-acetic acid is_a: CHEBI:24803 is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:20685 name: 6-O-(indole-3-acetyl)-beta-D-glucose is_a: CHEBI:24821 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:21466 name: N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:21480 name: N-[1-(4-O-beta-glucosyl-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:21492 name: N-[(3-O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 is_a: CHEBI:24821 [Term] id: CHEBI:48038 name: carbohydrate phosphonates is_a: CHEBI:37735 is_a: CHEBI:23008 [Term] id: CHEBI:40388 name: 9-\{2-deoxy-5-O-hydroxyphosphonoyl-beta-D-ribofuranosyl\}-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:48038 [Term] id: CHEBI:16646 name: sugars alt_id: CHEBI:9318 alt_id: CHEBI:15131 def: "A loose term applied to monosaccharides and lower oligosaccharides." [] synonym: "Zucker" RELATED [ChEBI:] synonym: "azucar" RELATED [ChEBI:] synonym: "azucares" RELATED [ChEBI:] synonym: "saccharon" RELATED [ChEBI:] synonym: "sucre" RELATED [ChEBI:] synonym: "sucres" RELATED [ChEBI:] synonym: "sugars" EXACT IUPAC_NAME [IUPAC:] synonym: "Sugar" RELATED [KEGG COMPOUND:] synonym: "sugar" RELATED [IntEnz:] xref: KEGG COMPOUND:C11477 "KEGG COMPOUND" is_a: CHEBI:23008 [Term] id: CHEBI:35381 name: monosaccharides alt_id: CHEBI:6984 alt_id: CHEBI:25407 def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars and amino sugars, and their derivatives, provided that the parent compound has a (potential) carbonyl group." [] synonym: "Monosaccharide" RELATED [KEGG COMPOUND:] synonym: "monosaccharide" RELATED [IntEnz:] xref: KEGG COMPOUND:C06698 "KEGG COMPOUND" is_a: CHEBI:16646 [Term] id: CHEBI:49138 name: fluoro sugars is_a: CHEBI:35381 [Term] id: CHEBI:49139 name: 2-deoxy-2-fluorohexose is_a: CHEBI:49138 [Term] id: CHEBI:49140 name: 2-deoxy-2-fluorohexopyranose synonym: "OCC1OC(O)C(F)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2" RELATED InChI [ChEBI:] is_a: CHEBI:49139 [Term] id: CHEBI:49126 name: 2-deoxy-2-fluoro-D-glucopyranose synonym: "2-deoxy-2-fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680749 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:49137 is_a: CHEBI:49140 [Term] id: CHEBI:49128 name: 2-deoxy-2-fluoro-beta-D-glucose synonym: "2-deoxy-2-fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907386 "Beilstein Registry Number" is_a: CHEBI:49126 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:49131 name: 2-deoxy-2-((18)F)fluoro-beta-D-glucose synonym: "2-deoxy-2-((18)F)fluoro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1" RELATED InChI [ChEBI:] xref: Beilstein:7972575 "Beilstein Registry Number" is_a: CHEBI:49130 is_a: CHEBI:49128 [Term] id: CHEBI:49132 name: 2-deoxy-2-fluoro-alpha-D-glucose alt_id: CHEBI:49129 alt_id: CHEBI:42633 synonym: "2-deoxy-2-fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2FLUORO-GLUCOSE" RELATED [MSDchem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907387 "Beilstein Registry Number" xref: MSDchem:G2F "MSDchem" is_a: CHEBI:49126 relationship: has_parent_hydride CHEBI:17925 [Term] id: CHEBI:31617 name: 2-deoxy-2-((18)F)fluoro-alpha-D-glucose synonym: "2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-(fluoro-(18)F)-alpha-D-glucopyranose" RELATED [ChemIDplus:] synonym: "(18)FDG" RELATED [ChemIDplus:] synonym: "Fludeoxyglucose F18" RELATED BRAND_NAME [ChemIDplus:] synonym: "C6H11FO5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1" RELATED InChI [ChEBI:] xref: ChemIDplus:105851-17-0 "CAS Registry Number" xref: Beilstein:8911359 "Beilstein Registry Number" xref: KEGG DRUG:D01843 "KEGG DRUG" is_a: CHEBI:49130 is_a: CHEBI:49132 [Term] id: CHEBI:49130 name: 2-deoxy-2-((18)F)fluoro-D-glucopyranose synonym: "2-deoxy-2-((18)F)fluoro-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] xref: Beilstein:2047723 "Beilstein Registry Number" xref: Beilstein:8319511 "Beilstein Registry Number" is_a: CHEBI:49126 is_a: CHEBI:49134 [Term] id: CHEBI:49141 name: 2-deoxy-2-fluoro-D-galactopyranose synonym: "2-deoxy-2-fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1364006 "Beilstein Registry Number" is_a: CHEBI:49140 relationship: has_functional_parent CHEBI:4139 [Term] id: CHEBI:49143 name: 2-deoxy-2-fluoro-alpha-D-galactose alt_id: CHEBI:42769 alt_id: CHEBI:49142 synonym: "2-deoxy-2-fluoro-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:GAF "MSDchem" xref: Beilstein:5476895 "Beilstein Registry Number" is_a: CHEBI:49141 relationship: has_functional_parent CHEBI:28061 [Term] id: CHEBI:49145 name: 2-deoxy-2-fluoro-beta-D-galactose alt_id: CHEBI:39818 alt_id: CHEBI:49144 synonym: "2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE" RELATED [MSDchem:] synonym: "2-deoxy-2-fluoro-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:2FG "MSDchem" xref: Beilstein:2433901 "Beilstein Registry Number" is_a: CHEBI:49141 relationship: has_functional_parent CHEBI:27667 [Term] id: CHEBI:49153 name: 2-deoxy-2-((18)F)fluoro-D-galactopyranose synonym: "2-deoxy-2-((18)F)fluoro-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] xref: Beilstein:5735154 "Beilstein Registry Number" is_a: CHEBI:49141 [Term] id: CHEBI:49146 name: 2-deoxy-2-fluoro-D-mannopyranose synonym: "2-deoxy-2-fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4904184 "Beilstein Registry Number" is_a: CHEBI:49140 relationship: has_functional_parent CHEBI:4208 [Term] id: CHEBI:49148 name: 2-deoxy-2-fluoro-alpha-D-mannose alt_id: CHEBI:49147 alt_id: CHEBI:43888 synonym: "2-deoxy-2-fluoro-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE" EXACT [MSDchem:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680750 "Beilstein Registry Number" xref: MSDchem:MAF "MSDchem" is_a: CHEBI:49146 relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:49152 name: 2-deoxy-2-fluoro-beta-D-mannose alt_id: CHEBI:43930 alt_id: CHEBI:49149 synonym: "2-DEOXY-2-FLUORO-BETA-D-MANNOSE" EXACT [MSDchem:] synonym: "2-deoxy-2-fluoro-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:MBF "MSDchem" xref: Beilstein:1907385 "Beilstein Registry Number" is_a: CHEBI:49146 relationship: has_functional_parent CHEBI:28563 [Term] id: CHEBI:49151 name: 2-deoxy-2-((18)F)fluoro-D-mannopyranose synonym: "2-deoxy-2-((18)F)fluoro-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1/i7-1" RELATED InChI [ChEBI:] xref: Beilstein:8838861 "Beilstein Registry Number" is_a: CHEBI:49146 [Term] id: CHEBI:15693 name: aldoses alt_id: CHEBI:22305 alt_id: CHEBI:2561 alt_id: CHEBI:13755 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] synonym: "Aldose" RELATED [KEGG COMPOUND:] synonym: "aldose" RELATED [IntEnz:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01370 "KEGG COMPOUND" is_a: CHEBI:35381 [Term] id: CHEBI:16362 name: D-aldoses alt_id: CHEBI:12905 alt_id: CHEBI:12904 alt_id: CHEBI:12903 alt_id: CHEBI:4092 alt_id: CHEBI:20898 synonym: "D-aldose(2)" RELATED [IntEnz:] synonym: "D-aldose(1)" RELATED [IntEnz:] synonym: "D-aldose" RELATED [IntEnz:] synonym: "D-Aldose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00737 "KEGG COMPOUND" is_a: CHEBI:15693 [Term] id: CHEBI:33914 name: aldotrioses is_a: CHEBI:15693 is_a: CHEBI:27137 [Term] id: CHEBI:24343 name: glyceraldehydes is_a: CHEBI:17478 is_a: CHEBI:33914 [Term] id: CHEBI:5445 name: glyceraldehyde synonym: "(+-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dihydroxypropionaldehyde" RELATED [ChemIDplus:] synonym: "DL-glyceraldehyde" RELATED [ChemIDplus:] synonym: "Aldotriose" RELATED [KEGG COMPOUND:] synonym: "Glyceraldehyd" RELATED [ChEBI:] synonym: "Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "Glycerinaldehyd" RELATED [ChEBI:] synonym: "Glycerose" RELATED [KEGG COMPOUND:] synonym: "Glyzerinaldehyd" RELATED [ChEBI:] synonym: "gliceraldehido" RELATED [ChEBI:] synonym: "glyceraldehyde" EXACT [ChEBI:] synonym: "glycerose" RELATED [ChEBI:] synonym: "glyceric aldehyde" RELATED [ChemIDplus:] synonym: "glycerinaldehyde" RELATED [ChemIDplus:] synonym: "glycerinformal" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:] xref: Gmelin:164389 "Gmelin Registry Number" xref: ChemIDplus:56-82-6 "CAS Registry Number" xref: Beilstein:635844 "Beilstein Registry Number" xref: KEGG COMPOUND:C02154 "KEGG COMPOUND" is_a: CHEBI:24343 [Term] id: CHEBI:27975 name: L-glyceraldehyde alt_id: CHEBI:6233 alt_id: CHEBI:21316 synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-dihydroxypropanal" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "L-2,3-Dihydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Dihydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-Aldotriose" RELATED [KEGG COMPOUND:] synonym: "L-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "L-Glycerose" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720475 "Beilstein Registry Number" xref: NIST Chemistry WebBook:497-09-6 "CAS Registry Number" xref: KEGG COMPOUND:497-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C02426 "KEGG COMPOUND" xref: ChemIDplus:497-09-6 "CAS Registry Number" is_a: CHEBI:5445 relationship: is_enantiomer_of CHEBI:17378 [Term] id: CHEBI:17378 name: D-glyceraldehyde alt_id: CHEBI:12982 alt_id: CHEBI:4186 alt_id: CHEBI:21025 alt_id: CHEBI:39973 synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-glyceraldehyde" RELATED [ChemIDplus:] synonym: "D-Glyceraldehyde" EXACT [KEGG COMPOUND:] synonym: "D-2,3-dihydroxypropanal" RELATED [ChEBI:] synonym: "D-2,3-dihydroxypropionaldehyde" RELATED [ChEBI:] synonym: "D-aldotriose" RELATED [ChEBI:] synonym: "D-glycerose" RELATED [ChEBI:] synonym: "GLYCERALDEHYDE" RELATED [MSDchem:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720474 "Beilstein Registry Number" xref: NIST Chemistry WebBook:453-17-8 "CAS Registry Number" xref: Beilstein:5726453 "Beilstein Registry Number" xref: KEGG COMPOUND:367-47-5 "CAS Registry Number" xref: KEGG COMPOUND:453-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00577 "KEGG COMPOUND" xref: ChemIDplus:453-17-8 "CAS Registry Number" xref: MSDchem:3GR "MSDchem" is_a: CHEBI:5445 relationship: is_enantiomer_of CHEBI:27975 [Term] id: CHEBI:33915 name: aldotetroses synonym: "aldotetrose" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:26938 [Term] id: CHEBI:23957 name: erythroses is_a: CHEBI:33915 [Term] id: CHEBI:33946 name: erythrose synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:23957 [Term] id: CHEBI:27904 name: D-erythrose alt_id: CHEBI:20926 alt_id: CHEBI:4113 synonym: "D-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Erythrose" EXACT [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:583-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C01796 "KEGG COMPOUND" is_a: CHEBI:33946 [Term] id: CHEBI:21288 name: L-erythrose synonym: "L-erythro-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Erythrose" RELATED [ChemIDplus:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:33946 [Term] id: CHEBI:26992 name: threoses is_a: CHEBI:33915 [Term] id: CHEBI:33947 name: threose synonym: "C4H8O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:26992 [Term] id: CHEBI:28587 name: D-threose alt_id: CHEBI:21108 alt_id: CHEBI:4255 synonym: "D-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-Threose" RELATED [ChemIDplus:] synonym: "D-Threose" EXACT [KEGG COMPOUND:] synonym: "D-threo-Tetrose" RELATED [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:95-43-2 "CAS Registry Number" xref: KEGG COMPOUND:95-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C06463 "KEGG COMPOUND" is_a: CHEBI:33947 [Term] id: CHEBI:21405 name: L-threose synonym: "L-threo-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Threose" RELATED [ChemIDplus:] synonym: "L-Threose" EXACT [ChemIDplus:] synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:95-44-3 "CAS Registry Number" is_a: CHEBI:33947 [Term] id: CHEBI:33916 name: aldopentoses synonym: "aldopentose" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:25901 [Term] id: CHEBI:26564 name: riboses is_a: CHEBI:33916 is_a: CHEBI:47019 [Term] id: CHEBI:26976 name: thioriboses is_a: CHEBI:26564 [Term] id: CHEBI:16895 name: S-methyl-5-thio-D-ribose alt_id: CHEBI:2101 alt_id: CHEBI:12148 alt_id: CHEBI:22007 synonym: "5-S-methyl-5-thio-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Deoxy-5-(methylthio)ribose" RELATED [ChemIDplus:] synonym: "5-Methylthioribose" RELATED [ChemIDplus:] synonym: "5-Methylthio-D-ribose" RELATED [KEGG COMPOUND:] synonym: "S-Methyl-5-thio-D-ribose" EXACT [KEGG COMPOUND:] synonym: "S(5)-methyl-5-thio-D-ribose" RELATED [ChEBI:] synonym: "C6H12O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CSC)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:23656-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C03089 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:26976 [Term] id: CHEBI:45738 name: 5-S-methyl-5-thio-alpha-D-ribofuranose is_a: CHEBI:16895 [Term] id: CHEBI:18004 name: D-hamamelose alt_id: CHEBI:21034 alt_id: CHEBI:12988 alt_id: CHEBI:4192 synonym: "2-C-(hydroxymethyl)-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-C-Hydroxymethyl-D-ribose" RELATED [ChemIDplus:] synonym: "D-Hamamelose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(CO)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C01906 "KEGG COMPOUND" is_a: CHEBI:26564 relationship: has_functional_parent CHEBI:16988 [Term] id: CHEBI:28994 name: beta-D-hamamelose alt_id: CHEBI:10405 alt_id: CHEBI:22805 synonym: "2-C-(hydroxymethyl)-beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Hamamelose" RELATED [KEGG COMPOUND:] synonym: "beta-D-Hamamelopyranose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724545 "Beilstein Registry Number" xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C08351 "KEGG COMPOUND" is_a: CHEBI:18004 [Term] id: CHEBI:33942 name: ribose synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Rib" RELATED [JCBN:] synonym: "ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:26564 [Term] id: CHEBI:16988 name: D-ribose alt_id: CHEBI:21078 alt_id: CHEBI:13011 synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rib" RELATED [JCBN:] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribose" EXACT [IntEnz:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:28816 name: 2-deoxy-D-ribose alt_id: CHEBI:19556 alt_id: CHEBI:4432 synonym: "2-deoxy-D-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-dRib" RELATED [JCBN:] synonym: "2-Deoxy-D-ribose" EXACT [KEGG COMPOUND:] synonym: "Deoxyribose" RELATED [KEGG COMPOUND:] synonym: "Thyminose" RELATED [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C01801 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16988 is_a: CHEBI:23635 [Term] id: CHEBI:27806 name: 2-deoxy-alpha-D-ribopyranose alt_id: CHEBI:1086 alt_id: CHEBI:19563 synonym: "2-deoxy-alpha-D-erythro-pentopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-Deoxyribose" RELATED [ChemIDplus:] synonym: "Thyminose" RELATED [ChemIDplus:] synonym: "2-Deoxy-alpha-D-ribopyranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@H](O)[C@H](O)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:533-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C08347 "KEGG COMPOUND" is_a: CHEBI:28816 [Term] id: CHEBI:47013 name: D-ribofuranose alt_id: CHEBI:4233 alt_id: CHEBI:46999 synonym: "D-ribose" RELATED [IntEnz:] synonym: "D-Ribose" RELATED [KEGG COMPOUND:] synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:50-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C00121 "KEGG COMPOUND" xref: Beilstein:1904878 "Beilstein Registry Number" xref: Gmelin:364108 "Gmelin Registry Number" is_a: CHEBI:46998 is_a: CHEBI:16988 [Term] id: CHEBI:17575 name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine alt_id: CHEBI:22071 alt_id: CHEBI:8968 alt_id: CHEBI:12750 synonym: "S-(5-deoxy-D-ribofuranos-5-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribose-5-S-homocysteine" RELATED [KEGG COMPOUND:] synonym: "C9H17NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1/f/h13H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:47013 is_a: CHEBI:24610 [Term] id: CHEBI:45506 name: alpha-D-ribose alt_id: CHEBI:45501 alt_id: CHEBI:22410 synonym: "RIBOSE" RELATED [MSDchem:] synonym: "alpha-D-Rib" RELATED [JCBN:] synonym: "alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722195 "Beilstein Registry Number" xref: Gmelin:2027190 "Gmelin Registry Number" xref: Beilstein:3587846 "Beilstein Registry Number" xref: Beilstein:6052585 "Beilstein Registry Number" xref: MSDchem:RIB "MSDchem" is_a: CHEBI:47013 relationship: is_enantiomer_of CHEBI:47004 [Term] id: CHEBI:47002 name: beta-D-ribose alt_id: CHEBI:41023 alt_id: CHEBI:47001 synonym: "beta-D-ribofuranose" RELATED [IntEnz:] synonym: "BETA-D-RIBOFURANOSYL" RELATED [MSDchem:] synonym: "beta-D-Rib" RELATED [JCBN:] synonym: "beta-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722194 "Beilstein Registry Number" xref: Gmelin:396976 "Gmelin Registry Number" xref: Beilstein:4291150 "Beilstein Registry Number" xref: MSDchem:BDR "MSDchem" relationship: is_enantiomer_of CHEBI:47005 is_a: CHEBI:47013 [Term] id: CHEBI:47006 name: D-ribopyranose synonym: "(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1COC(O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1560983 "Beilstein Registry Number" is_a: CHEBI:47007 is_a: CHEBI:16988 [Term] id: CHEBI:27476 name: beta-D-ribopyranose alt_id: CHEBI:10410 alt_id: CHEBI:22812 alt_id: CHEBI:45396 synonym: "beta-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribose" RELATED [KEGG COMPOUND:] synonym: "beta-D-Ribopyranose" EXACT [KEGG COMPOUND:] synonym: "RIBOSE(PYRANOSE FORM)" RELATED [MSDchem:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:746556 "Gmelin Registry Number" xref: KEGG COMPOUND:C08353 "KEGG COMPOUND" xref: Beilstein:1722186 "Beilstein Registry Number" xref: MSDchem:RIP "MSDchem" is_a: CHEBI:47006 relationship: is_enantiomer_of CHEBI:47012 [Term] id: CHEBI:47008 name: alpha-D-ribopyranose synonym: "alpha-D-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722187 "Beilstein Registry Number" is_a: CHEBI:47006 relationship: is_enantiomer_of CHEBI:47011 [Term] id: CHEBI:47014 name: aldehydo-D-ribose synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "aldehydo-D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde" RELATED [ChemIDplus:] synonym: "D-ribose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1723081 "Beilstein Registry Number" xref: Gmelin:240736 "Gmelin Registry Number" xref: ChemIDplus:50-69-1 "CAS Registry Number" is_a: CHEBI:16988 relationship: is_enantiomer_of CHEBI:47015 is_a: CHEBI:47024 [Term] id: CHEBI:46997 name: L-ribose synonym: "L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rib" RELATED [JCBN:] synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:47000 name: L-ribofuranose synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1904879 "Beilstein Registry Number" is_a: CHEBI:46998 is_a: CHEBI:46997 [Term] id: CHEBI:47004 name: alpha-L-ribose synonym: "alpha-L-Rib" RELATED [JCBN:] synonym: "alpha-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8977514 "Beilstein Registry Number" is_a: CHEBI:47000 relationship: is_enantiomer_of CHEBI:45506 [Term] id: CHEBI:47005 name: beta-L-ribose synonym: "beta-L-Rib" RELATED [JCBN:] synonym: "beta-L-ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1904882 "Beilstein Registry Number" is_a: CHEBI:47000 relationship: is_enantiomer_of CHEBI:47002 [Term] id: CHEBI:47010 name: L-ribopyranose synonym: "(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1COC(O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1904860 "Beilstein Registry Number" is_a: CHEBI:47007 is_a: CHEBI:46997 [Term] id: CHEBI:47011 name: alpha-L-ribopyranose synonym: "alpha-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2039535 "Beilstein Registry Number" is_a: CHEBI:47010 relationship: is_enantiomer_of CHEBI:47008 [Term] id: CHEBI:47012 name: beta-L-ribopyranose synonym: "beta-L-ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1043747 "Gmelin Registry Number" xref: Beilstein:2039536 "Beilstein Registry Number" is_a: CHEBI:47010 relationship: is_enantiomer_of CHEBI:27476 [Term] id: CHEBI:47015 name: aldehydo-L-ribose synonym: "(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "aldehydo-L-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ribose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723084 "Beilstein Registry Number" xref: Gmelin:1925938 "Gmelin Registry Number" xref: ChemIDplus:24259-59-4 "CAS Registry Number" is_a: CHEBI:46997 relationship: is_enantiomer_of CHEBI:47014 is_a: CHEBI:47024 [Term] id: CHEBI:46998 name: ribofuranose synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC:] synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:47007 name: ribopyranose synonym: "rel-(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "ribopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33942 [Term] id: CHEBI:47024 name: aldehydo-ribose synonym: "aldehydo-ribo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-ribose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: Beilstein:9914873 "Beilstein Registry Number" is_a: CHEBI:33942 [Term] id: CHEBI:33943 name: arabinoses is_a: CHEBI:33916 [Term] id: CHEBI:22599 name: arabinose synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ara" RELATED [JCBN:] synonym: "arabinose" EXACT [ChEBI:] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:147-81-9 "CAS Registry Number" is_a: CHEBI:33943 [Term] id: CHEBI:17108 name: D-arabinose alt_id: CHEBI:20914 alt_id: CHEBI:4103 alt_id: CHEBI:12915 synonym: "D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ara" RELATED [JCBN:] synonym: "D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Arabinose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:10323-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00216 "KEGG COMPOUND" is_a: CHEBI:22599 [Term] id: CHEBI:46983 name: aldehydo-D-arabinose synonym: "(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "aldehydo-D-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabinose" RELATED [ChemIDplus:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10323-20-3 "CAS Registry Number" xref: NIST Chemistry WebBook:10323-20-3 "CAS Registry Number" xref: Gmelin:1603913 "Gmelin Registry Number" xref: Beilstein:1723079 "Beilstein Registry Number" xref: Beilstein:5244984 "Beilstein Registry Number" is_a: CHEBI:46982 relationship: is_enantiomer_of CHEBI:6182 is_a: CHEBI:17108 [Term] id: CHEBI:46994 name: D-arabinopyranose synonym: "D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arabinose" RELATED [IntEnz:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1COC(O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2039533 "Beilstein Registry Number" is_a: CHEBI:17108 [Term] id: CHEBI:46995 name: alpha-D-arabinopyranose synonym: "alpha-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722184 "Beilstein Registry Number" xref: Gmelin:363950 "Gmelin Registry Number" is_a: CHEBI:46994 relationship: is_enantiomer_of CHEBI:46987 [Term] id: CHEBI:46996 name: beta-D-arabinopyranose synonym: "beta-D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1043744 "Gmelin Registry Number" xref: Beilstein:1722182 "Beilstein Registry Number" is_a: CHEBI:46994 relationship: is_enantiomer_of CHEBI:40886 [Term] id: CHEBI:30849 name: L-arabinose alt_id: CHEBI:13076 synonym: "L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ara" RELATED [JCBN:] synonym: "L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:5328-37-0 "CAS Registry Number" is_a: CHEBI:22599 [Term] id: CHEBI:17535 name: L-arabinopyranose alt_id: CHEBI:6181 alt_id: CHEBI:21232 synonym: "L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-arabinose" RELATED [IntEnz:] synonym: "L-Arabinopyranose" EXACT [KEGG COMPOUND:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680037 "Beilstein Registry Number" xref: Gmelin:82843 "Gmelin Registry Number" xref: KEGG COMPOUND:C00259 "KEGG COMPOUND" xref: ChemIDplus:87-72-9 "CAS Registry Number" is_a: CHEBI:30849 [Term] id: CHEBI:40886 name: beta-L-arabinopyranose synonym: "beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-ARABINOSE" RELATED [MSDchem:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722190 "Beilstein Registry Number" xref: Gmelin:1732761 "Gmelin Registry Number" xref: MSDchem:ARB "MSDchem" is_a: CHEBI:17535 relationship: is_enantiomer_of CHEBI:46996 [Term] id: CHEBI:46993 name: 4-amino-4-deoxy-beta-L-arabinopyranose synonym: "4-amino-4-deoxy-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46991 relationship: has_functional_parent CHEBI:40886 [Term] id: CHEBI:46987 name: alpha-L-arabinopyranose alt_id: CHEBI:40820 alt_id: CHEBI:10420 synonym: "alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-ARABINOSE" RELATED [MSDchem:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1006485 "Gmelin Registry Number" xref: Beilstein:1722189 "Beilstein Registry Number" xref: MSDchem:ARA "MSDchem" xref: KEGG COMPOUND:C02479 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:46995 is_a: CHEBI:17535 [Term] id: CHEBI:46992 name: 4-amino-4-deoxy-alpha-L-arabinopyranose synonym: "4-amino-4-deoxy-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46991 relationship: has_functional_parent CHEBI:46987 [Term] id: CHEBI:47039 name: 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate synonym: "4-amino-4-deoxy-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenyl phosphate alpha-L-Ara4N" RELATED [KEGG COMPOUND:] synonym: "C60H100NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1/f/h64H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16157 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:46992 relationship: has_functional_parent CHEBI:16591 [Term] id: CHEBI:46991 name: 4-amino-4-deoxy-L-arabinopyranose synonym: "4-amino-4-deoxy-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1COC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46990 relationship: has_functional_parent CHEBI:17535 [Term] id: CHEBI:27816 name: 2-deoxy-L-arabinose alt_id: CHEBI:1084 alt_id: CHEBI:19561 synonym: "2-deoxy-L-erythro-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-L-arabinose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02783 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30849 is_a: CHEBI:23635 [Term] id: CHEBI:6182 name: aldehydo-L-arabinose synonym: "(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "aldehydo-L-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723085 "Beilstein Registry Number" xref: Beilstein:5244985 "Beilstein Registry Number" xref: KEGG COMPOUND:5328-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C11476 "KEGG COMPOUND" is_a: CHEBI:30849 is_a: CHEBI:46982 relationship: is_enantiomer_of CHEBI:46983 [Term] id: CHEBI:6178 name: L-arabinofuranose synonym: "L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinofuranose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1904880 "Beilstein Registry Number" xref: KEGG COMPOUND:C06115 "KEGG COMPOUND" is_a: CHEBI:30849 [Term] id: CHEBI:28272 name: beta-L-arabinofuranose alt_id: CHEBI:22816 synonym: "beta-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5242094 "Beilstein Registry Number" is_a: CHEBI:6178 [Term] id: CHEBI:28772 name: alpha-L-arabinofuranose alt_id: CHEBI:22419 alt_id: CHEBI:40628 alt_id: CHEBI:10288 synonym: "alpha-L-arabinofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-ARABINOFURANOSE" EXACT [MSDchem:] synonym: "alpha-L-Arabinose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1904883 "Beilstein Registry Number" xref: MSDchem:AHR "MSDchem" xref: KEGG COMPOUND:C02604 "KEGG COMPOUND" is_a: CHEBI:6178 [Term] id: CHEBI:46990 name: 4-amino-4-deoxy-L-arabinose synonym: "4-amino-4-deoxy-L-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:46988 relationship: has_functional_parent CHEBI:30849 [Term] id: CHEBI:46982 name: aldehydo-arabinose synonym: "aldehydo-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-arabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal" RELATED [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: Beilstein:8911327 "Beilstein Registry Number" is_a: CHEBI:22599 [Term] id: CHEBI:46988 name: 4-amino-4-deoxyarabinose synonym: "4-amino-4-deoxy-arabino-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-4-deoxyarabinose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ara4N" RELATED [ChEBI:] synonym: "C5H11NO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:33406-49-4 "CAS Registry Number" is_a: CHEBI:46989 relationship: has_functional_parent CHEBI:22599 [Term] id: CHEBI:33944 name: xyloses is_a: CHEBI:33916 [Term] id: CHEBI:18222 name: xylose alt_id: CHEBI:15332 alt_id: CHEBI:10085 alt_id: CHEBI:46500 alt_id: CHEBI:27348 synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Xyl" RELATED [JCBN:] synonym: "xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "xylose" EXACT [IntEnz:] synonym: "Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01394 "KEGG COMPOUND" is_a: CHEBI:33944 [Term] id: CHEBI:15936 name: D-xylose alt_id: CHEBI:4265 alt_id: CHEBI:21118 alt_id: CHEBI:13033 synonym: "(+)-Xylose" RELATED [ChemIDplus:] synonym: "(D)-Xylose" RELATED [ChemIDplus:] synonym: "D-xylo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xyl" RELATED [JCBN:] synonym: "D-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Xylose" EXACT [KEGG COMPOUND:] synonym: "Wood sugar" RELATED [KEGG COMPOUND:] synonym: "D-xylose" EXACT [IntEnz:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:58-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C00181 "KEGG COMPOUND" is_a: CHEBI:18222 [Term] id: CHEBI:28518 name: alpha-D-xylose alt_id: CHEBI:46595 alt_id: CHEBI:22415 alt_id: CHEBI:10272 synonym: "alpha-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02205 "KEGG COMPOUND" is_a: CHEBI:15936 [Term] id: CHEBI:28161 name: beta-D-xylose alt_id: CHEBI:46538 alt_id: CHEBI:22814 alt_id: CHEBI:10412 synonym: "beta-D-xylopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Xylose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02096 "KEGG COMPOUND" is_a: CHEBI:15936 [Term] id: CHEBI:46432 name: beta-D-xylofuranose is_a: CHEBI:28161 [Term] id: CHEBI:17979 name: L-xylose alt_id: CHEBI:21424 alt_id: CHEBI:6325 alt_id: CHEBI:13189 synonym: "L-xylo-pentose" RELATED [IUPAC:] synonym: "L-Xyl" RELATED [JCBN:] synonym: "L-xylose" EXACT IUPAC_NAME [IUPAC:] synonym: "L(+)-Xylose" RELATED [ChemIDplus:] synonym: "L-Xylose" EXACT [KEGG COMPOUND:] synonym: "L-xylose" EXACT [IntEnz:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:609-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C01510 "KEGG COMPOUND" is_a: CHEBI:18222 [Term] id: CHEBI:33945 name: lyxoses is_a: CHEBI:33916 [Term] id: CHEBI:25097 name: lyxose synonym: "(+-)-Lyxose" RELATED [ChemIDplus:] synonym: "lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "Lyx" RELATED [JCBN:] synonym: "dl-Lyxose" RELATED [ChemIDplus:] synonym: "lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:65-42-9 "CAS Registry Number" is_a: CHEBI:33945 [Term] id: CHEBI:16789 name: D-lyxose alt_id: CHEBI:21047 alt_id: CHEBI:12995 alt_id: CHEBI:4204 synonym: "D-lyxo-pentose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lyx" RELATED [JCBN:] synonym: "D-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxose" EXACT [IntEnz:] synonym: "D-Lyxose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1114-34-7 "CAS Registry Number" xref: KEGG COMPOUND:C00476 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28480 is_a: CHEBI:25097 [Term] id: CHEBI:28543 name: alpha-D-lyxose alt_id: CHEBI:10257 alt_id: CHEBI:22400 synonym: "alpha-D-Lyx" RELATED [JCBN:] synonym: "alpha-D-lyxopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Lyxose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02204 "KEGG COMPOUND" is_a: CHEBI:16789 [Term] id: CHEBI:28480 name: L-lyxose alt_id: CHEBI:21357 alt_id: CHEBI:6269 synonym: "L-lyxo-furanose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lyx" RELATED [JCBN:] synonym: "L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Lyxose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1949-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C01508 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16789 is_a: CHEBI:25097 [Term] id: CHEBI:32519 name: streptose synonym: "5-deoxy-3-C-formyl-L-lyxose" EXACT IUPAC_NAME [IUPAC:] synonym: "streptose" EXACT [JCBN:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1240299 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28480 [Term] id: CHEBI:31012 name: noviose synonym: "(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal" RELATED [IUPAC:] synonym: "6-deoxy-5-C-methyl-4-O-methyl-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C-5,C-5,O-4-trimethyl-L-lyxose" RELATED [ChEBI:] synonym: "C8H16O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1707604 "Beilstein Registry Number" is_a: CHEBI:23628 relationship: has_functional_parent CHEBI:28480 [Term] id: CHEBI:33917 name: aldohexoses synonym: "aldohexose" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:18133 [Term] id: CHEBI:17234 name: glucose alt_id: CHEBI:5418 alt_id: CHEBI:24277 alt_id: CHEBI:14313 alt_id: CHEBI:33929 synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glc" RELATED [JCBN:] synonym: "Glukose" RELATED [ChEBI:] synonym: "glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucose" EXACT [KEGG COMPOUND:] synonym: "glucose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:50-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C00293 "KEGG COMPOUND" is_a: CHEBI:33917 [Term] id: CHEBI:37624 name: L-glucose synonym: "L(-)-glucose" RELATED [ChemIDplus:] synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1724626 "Beilstein Registry Number" xref: ChemIDplus:921-60-8 "CAS Registry Number" is_a: CHEBI:17234 [Term] id: CHEBI:37626 name: aldehydo-L-glucose synonym: "(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1724626 "Beilstein Registry Number" xref: ChemIDplus:921-60-8 "CAS Registry Number" is_a: CHEBI:37624 relationship: is_enantiomer_of CHEBI:42758 is_a: CHEBI:37663 [Term] id: CHEBI:37627 name: L-glucopyranose synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206321 "Beilstein Registry Number" is_a: CHEBI:37624 is_a: CHEBI:37661 [Term] id: CHEBI:37630 name: alpha-L-glucose synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907372 "Beilstein Registry Number" is_a: CHEBI:37627 relationship: is_enantiomer_of CHEBI:17925 [Term] id: CHEBI:37631 name: beta-L-glucose synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907373 "Beilstein Registry Number" is_a: CHEBI:37627 relationship: is_enantiomer_of CHEBI:15903 [Term] id: CHEBI:37661 name: glucopyranose synonym: "glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:17234 [Term] id: CHEBI:4167 name: D-glucopyranose synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose" RELATED [IntEnz:] synonym: "D-Glucose" RELATED [KEGG COMPOUND:] synonym: "Dextrose" RELATED [KEGG COMPOUND:] synonym: "Grape sugar" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281604 "Beilstein Registry Number" xref: KEGG COMPOUND:50-99-7 "CAS Registry Number" xref: Gmelin:83256 "Gmelin Registry Number" xref: KEGG COMPOUND:C00031 "KEGG COMPOUND" is_a: CHEBI:17634 is_a: CHEBI:37661 [Term] id: CHEBI:15903 name: beta-D-glucose alt_id: CHEBI:10397 alt_id: CHEBI:12373 alt_id: CHEBI:22795 alt_id: CHEBI:41140 synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucoside" RELATED [ChemIDplus:] synonym: "beta-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "beta-D-glucose" EXACT [IntEnz:] synonym: "BETA-D-GLUCOSE" EXACT [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281607 "Beilstein Registry Number" xref: NIST Chemistry WebBook:492-61-5 "CAS Registry Number" xref: Gmelin:648637 "Gmelin Registry Number" xref: KEGG COMPOUND:C00221 "KEGG COMPOUND" xref: ChemIDplus:492-61-5 "CAS Registry Number" xref: MSDchem:BGC "MSDchem" relationship: is_enantiomer_of CHEBI:37631 is_a: CHEBI:4167 [Term] id: CHEBI:16546 name: 1-O-sinapoyl-beta-D-glucose alt_id: CHEBI:45550 alt_id: CHEBI:657 alt_id: CHEBI:11219 alt_id: CHEBI:11218 alt_id: CHEBI:18986 alt_id: CHEBI:658 synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-Sinapoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "1-O-sinapoyl-beta-D-glucose" EXACT [IntEnz:] synonym: "1-O-sinapoyl beta-D-glucoside" RELATED [IntEnz:] synonym: "1-O-Sinapoyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "C17H22O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03915 "KEGG COMPOUND" xref: KEGG COMPOUND:C01175 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 is_a: CHEBI:24282 [Term] id: CHEBI:27993 name: 1,2-di-O-sinapoyl-beta-D-glucose alt_id: CHEBI:487 alt_id: CHEBI:18870 alt_id: CHEBI:11142 synonym: "1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "sinapoyl 2-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "1,2-Bis-O-sinapoyl-beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "1,2-bis-O-sinapoyl-beta-D-glucoside" RELATED [ChEBI:] synonym: "1,2-bis-O-sinapoyl beta-D-glucoside" RELATED [IntEnz:] synonym: "C28H32O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\\C=C\\c3cc(OC)c(O)c(OC)c3)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04275 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:16279 name: 1-O-trans-cinnamoyl-beta-D-glucopyranose alt_id: CHEBI:10721 alt_id: CHEBI:11214 alt_id: CHEBI:27074 alt_id: CHEBI:12880 synonym: "1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-trans-Cinnamoyl-beta-D-glucopyranose" EXACT [KEGG COMPOUND:] synonym: "trans-Cinnamoyl beta-D-glucoside" RELATED [KEGG COMPOUND:] synonym: "C15H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04164 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:24183 name: galloyl beta-D-glucoses relationship: has_functional_parent CHEBI:15903 relationship: has_functional_parent CHEBI:30778 [Term] id: CHEBI:18082 name: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose alt_id: CHEBI:477 alt_id: CHEBI:11132 alt_id: CHEBI:18854 synonym: "1,2,3,4,6-Pgg" RELATED [ChemIDplus:] synonym: "1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Glucopyranose pentakis(3,4,5-trihydroxybenzoate)" RELATED [ChemIDplus:] synonym: "1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "Pentagalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose" EXACT [IntEnz:] synonym: "C41H32O26" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14937-32-7 "CAS Registry Number" xref: KEGG COMPOUND:14937-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C04576 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:17527 name: 1,2,3,6-tetrakis-O-galloyl-beta-D-glucose alt_id: CHEBI:481 alt_id: CHEBI:11134 alt_id: CHEBI:18858 synonym: "1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "1,2,3,6-tetrakis-O-galloyl-beta-D-glucose" EXACT [IntEnz:] synonym: "1,2,3,6-tetrakis-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]1OC(=O)c5cc(O)c(O)c(O)c5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04516 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:27395 name: 1,2,6-tris-O-galloyl-beta-D-glucose alt_id: CHEBI:649 alt_id: CHEBI:18976 is_a: CHEBI:24183 [Term] id: CHEBI:15723 name: 1,6-bis-O-galloyl-beta-D-glucose alt_id: CHEBI:11211 alt_id: CHEBI:18977 alt_id: CHEBI:650 synonym: "1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O,6-O-digalloyl-beta-D-glucose" RELATED [IntEnz:] synonym: "1-O,6-O-digalloyl-beta-D-glucose" RELATED [ChEBI:] synonym: "1-O,6-O-Digalloyl-beta-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C20H20O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04101 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:15834 name: 1-O-galloyl-beta-D-glucose alt_id: CHEBI:18984 alt_id: CHEBI:655 alt_id: CHEBI:11217 alt_id: CHEBI:11255 alt_id: CHEBI:11210 synonym: "1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-galloyl-beta-D-glucose" EXACT [ChEBI:] synonym: "1-Galloyl-beta-glucose" RELATED [KEGG COMPOUND:] synonym: "1-O-Galloyl-beta-D-glucose" EXACT [KEGG COMPOUND:] synonym: "beta-Glucogallin" RELATED [KEGG COMPOUND:] synonym: "1-O-galloyl-beta-D-glucose" EXACT [IntEnz:] synonym: "1-galloyl-beta-D-glucose" RELATED [IntEnz:] synonym: "C13H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:554-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C01158 "KEGG COMPOUND" is_a: CHEBI:24183 [Term] id: CHEBI:28393 name: beta-D-glucosamine alt_id: CHEBI:22794 alt_id: CHEBI:42813 alt_id: CHEBI:10396 synonym: "2-amino-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-glucosamine" EXACT [IUPAC:] synonym: "D-GLUCOSAMINE" RELATED [MSDchem:] synonym: "beta-D-Glucosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723616 "Beilstein Registry Number" xref: Gmelin:720725 "Gmelin Registry Number" xref: MSDchem:GCS "MSDchem" xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C08349 "KEGG COMPOUND" is_a: CHEBI:47977 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:6951 name: miserotoxin def: "A toxin found in many species of Astragalus, such as Astragalus miser (timber milk-vetch)." [] synonym: "3-nitro-1-propyl-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "3-nitropropyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropyl-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "Miserotoxin" EXACT [KEGG COMPOUND:] synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OCCCN(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1348639 "Beilstein Registry Number" xref: ChemIDplus:24502-76-9 "CAS Registry Number" xref: KEGG COMPOUND:24502-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C08507 "KEGG COMPOUND" is_a: CHEBI:38231 relationship: has_functional_parent CHEBI:15903 [Term] id: CHEBI:15866 name: 2-deoxy-D-glucose alt_id: CHEBI:19553 alt_id: CHEBI:1078 alt_id: CHEBI:11565 alt_id: CHEBI:11569 synonym: "2-Deoxy-D-mannose" RELATED [ChemIDplus:] synonym: "2-deoxy-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2dGlc" RELATED [JCBN:] synonym: "Deoxyglucose" RELATED [ChemIDplus:] synonym: "2-Deoxy-D-arabino-hexose" RELATED [KEGG COMPOUND:] synonym: "2-Deoxy-D-glucose" EXACT [KEGG COMPOUND:] synonym: "D-arabino-2-Deoxyhexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:154-17-6 "CAS Registry Number" xref: KEGG COMPOUND:154-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00586 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:23623 [Term] id: CHEBI:17925 name: alpha-D-glucose alt_id: CHEBI:10242 alt_id: CHEBI:42802 alt_id: CHEBI:22386 alt_id: CHEBI:40557 alt_id: CHEBI:12318 synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-dextrose" RELATED [ChemIDplus:] synonym: "alpha-D-Glucose" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-GLUCOSE" EXACT [MSDchem:] synonym: "alpha-D-glucose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281608 "Beilstein Registry Number" xref: Gmelin:329225 "Gmelin Registry Number" xref: ChemIDplus:492-62-6 "CAS Registry Number" xref: Beilstein:5730158 "Beilstein Registry Number" xref: KEGG COMPOUND:C00267 "KEGG COMPOUND" xref: MSDchem:GLC "MSDchem" xref: NIST Chemistry WebBook:492-62-6 "CAS Registry Number" xref: MSDchem:AGC "MSDchem" relationship: is_enantiomer_of CHEBI:37630 is_a: CHEBI:4167 [Term] id: CHEBI:44678 name: alpha-D-glucosamine alt_id: CHEBI:35185 alt_id: CHEBI:44674 synonym: "2-amino-2-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1653887 "Gmelin Registry Number" xref: Beilstein:1723617 "Beilstein Registry Number" xref: MSDchem:PA1 "MSDchem" is_a: CHEBI:47977 relationship: has_functional_parent CHEBI:17925 [Term] id: CHEBI:49215 name: galloyl alpha-D-glucoses relationship: has_functional_parent CHEBI:17925 relationship: has_functional_parent CHEBI:30778 [Term] id: CHEBI:479 name: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose synonym: "1,2,3,4-Tetragalloyl-alpha-D-glucose" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H28O22" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]1OC(=O)C5=CC(O)=C(O)C(O)=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:132023-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C10243 "KEGG COMPOUND" is_a: CHEBI:49215 [Term] id: CHEBI:17901 name: 6-O-acetyl-D-glucose alt_id: CHEBI:20693 alt_id: CHEBI:12204 alt_id: CHEBI:2166 synonym: "6-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-acetyl-D-glucose" RELATED [ChEBI:] synonym: "6-acetyl-D-glucose" RELATED [IntEnz:] synonym: "6-Acetyl-D-glucose" RELATED [KEGG COMPOUND:] synonym: "C8H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8u/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02655 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 relationship: has_functional_parent CHEBI:4167 [Term] id: CHEBI:47977 name: 2-amino-2-deoxy-D-glucopyranose alt_id: CHEBI:4162 alt_id: CHEBI:47972 synonym: "D-glucosamine" RELATED [IntEnz:] synonym: "2-Amino-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "Chitosamine" RELATED [KEGG COMPOUND:] synonym: "D-Glucosamine" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C00329 "KEGG COMPOUND" xref: Beilstein:1423209 "Beilstein Registry Number" xref: Gmelin:397125 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:4167 is_a: CHEBI:17315 [Term] id: CHEBI:37663 name: aldehydo-glucose synonym: "aldehydo-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:17234 [Term] id: CHEBI:42758 name: aldehydo-D-glucose alt_id: CHEBI:42756 alt_id: CHEBI:37625 synonym: "D-GLUCOSE IN LINEAR FORM" RELATED [MSDchem:] synonym: "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:GLO "MSDchem" xref: Beilstein:1724615 "Beilstein Registry Number" xref: Gmelin:306224 "Gmelin Registry Number" is_a: CHEBI:17634 relationship: is_enantiomer_of CHEBI:37626 is_a: CHEBI:37663 [Term] id: CHEBI:20993 name: aldehydo-D-glucosamine synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "2-amino-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1724602 "Beilstein Registry Number" xref: ChemIDplus:3416-24-8 "CAS Registry Number" is_a: CHEBI:17315 relationship: has_functional_parent CHEBI:42758 [Term] id: CHEBI:49135 name: 2-deoxy-2-fluoro-aldehydo-D-glucose synonym: "(2R,3S,4R,5R)-2-fluoro-3,4,5,6-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "2-deoxy-2-fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5732367 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42758 is_a: CHEBI:49137 [Term] id: CHEBI:49136 name: 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose synonym: "2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1" RELATED InChI [ChEBI:] xref: Beilstein:8319880 "Beilstein Registry Number" is_a: CHEBI:49135 is_a: CHEBI:49134 [Term] id: CHEBI:17634 name: D-glucose alt_id: CHEBI:20999 alt_id: CHEBI:12965 synonym: "D(+)-glucose" RELATED [ChemIDplus:] synonym: "D-(+)-glucose" RELATED [NIST Chemistry WebBook:] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Traubenzucker" RELATED [ChemIDplus:] synonym: "dextrose" RELATED [NIST Chemistry WebBook:] synonym: "grape sugar" RELATED [ChemIDplus:] synonym: "D-glucose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:50-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-99-7 "CAS Registry Number" is_a: CHEBI:17608 is_a: CHEBI:17234 [Term] id: CHEBI:20741 name: 6-O-methyl-D-glucose synonym: "6-O-methyl-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-Methylglucose" RELATED [ChemIDplus:] synonym: "O(6)-methyl-D-glucose" RELATED [ChEBI:] synonym: "C7H14O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(COC)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1725360 "Beilstein Registry Number" xref: ChemIDplus:2461-70-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17634 [Term] id: CHEBI:27550 name: 3,6-anhydro-D-glucose alt_id: CHEBI:19913 alt_id: CHEBI:1412 synonym: "3,6-Anhydro-D-glucose" EXACT [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:7625-23-2 "CAS Registry Number" xref: Beilstein:82265 "Beilstein Registry Number" xref: KEGG COMPOUND:7625-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C06478 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17634 is_a: CHEBI:22557 [Term] id: CHEBI:49137 name: 2-deoxy-2-fluoro-D-glucose synonym: "2-deoxy-2-fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17634 [Term] id: CHEBI:49134 name: 2-deoxy-2-((18)F)fluoro-D-glucose synonym: "((18)F)-2-fluoro-2-deoxy-D-glucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-((18)F)fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-((18)F)fluoroglucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-(fluoro-(18)F)-D-glucose" RELATED [ChemIDplus:] synonym: "2-deoxy-2-fluoro-(18)F-D-glucose" RELATED [ChemIDplus:] synonym: "(18)F fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "Fluorodeoxyglucose F18" RELATED [ChemIDplus:] synonym: "fluorine-18 fluorodeoxyglucose" RELATED [ChemIDplus:] synonym: "C6H11FO5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:63503-12-8 "CAS Registry Number" is_a: CHEBI:49127 is_a: CHEBI:49137 [Term] id: CHEBI:28260 name: galactose alt_id: CHEBI:33933 alt_id: CHEBI:5256 alt_id: CHEBI:24162 synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gal" RELATED [JCBN:] synonym: "Galaktose" RELATED [ChEBI:] synonym: "galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Galactose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: NIST Chemistry WebBook:26566-61-0 "CAS Registry Number" xref: KEGG COMPOUND:C01582 "KEGG COMPOUND" xref: ChemIDplus:26566-61-0 "CAS Registry Number" is_a: CHEBI:33917 [Term] id: CHEBI:37618 name: L-galactose synonym: "L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gal" RELATED [JCBN:] synonym: "L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:37617 name: aldehydo-L-galactose synonym: "(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724622 "Beilstein Registry Number" is_a: CHEBI:37618 relationship: is_enantiomer_of CHEBI:17118 is_a: CHEBI:37662 [Term] id: CHEBI:37619 name: L-galactopyranose synonym: "L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1420663 "Gmelin Registry Number" xref: Beilstein:1423216 "Beilstein Registry Number" is_a: CHEBI:37618 is_a: CHEBI:37621 [Term] id: CHEBI:42905 name: alpha-L-galactose alt_id: CHEBI:6222 alt_id: CHEBI:42904 synonym: "alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Galactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15572-79-9 "CAS Registry Number" xref: Beilstein:1723631 "Beilstein Registry Number" xref: KEGG COMPOUND:C01825 "KEGG COMPOUND" xref: MSDchem:GXL "MSDchem" is_a: CHEBI:37619 relationship: is_enantiomer_of CHEBI:28061 [Term] id: CHEBI:37620 name: beta-L-galactose synonym: "beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907370 "Beilstein Registry Number" is_a: CHEBI:37619 relationship: is_enantiomer_of CHEBI:27667 [Term] id: CHEBI:37621 name: galactopyranose synonym: "galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:4139 name: D-galactopyranose synonym: "D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose" RELATED [IntEnz:] synonym: "D-Galactose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10257-28-0 "CAS Registry Number" xref: Beilstein:1281605 "Beilstein Registry Number" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: Gmelin:83257 "Gmelin Registry Number" xref: KEGG COMPOUND:C00124 "KEGG COMPOUND" is_a: CHEBI:12936 is_a: CHEBI:37621 [Term] id: CHEBI:27667 name: beta-D-galactose alt_id: CHEBI:10383 alt_id: CHEBI:22774 alt_id: CHEBI:42776 alt_id: CHEBI:42889 synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "BETA-D-GALACTOSE" EXACT [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680744 "Beilstein Registry Number" xref: Gmelin:648639 "Gmelin Registry Number" xref: KEGG COMPOUND:C00962 "KEGG COMPOUND" xref: MSDchem:GLB "MSDchem" relationship: is_enantiomer_of CHEBI:37620 is_a: CHEBI:4139 [Term] id: CHEBI:28061 name: alpha-D-galactose alt_id: CHEBI:22373 alt_id: CHEBI:10231 alt_id: CHEBI:42741 synonym: "alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactose" EXACT [KEGG COMPOUND:] synonym: "ALPHA D-GALACTOSE" RELATED [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281609 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3646-73-9 "CAS Registry Number" xref: Gmelin:648638 "Gmelin Registry Number" xref: ChemIDplus:3646-73-9 "CAS Registry Number" xref: KEGG COMPOUND:59-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00984 "KEGG COMPOUND" xref: MSDchem:GLA "MSDchem" relationship: is_enantiomer_of CHEBI:42905 is_a: CHEBI:4139 [Term] id: CHEBI:37662 name: aldehydo-galactose synonym: "aldehydo-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 [Term] id: CHEBI:17118 name: aldehydo-D-galactose alt_id: CHEBI:20956 synonym: "(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [ChEBI:] synonym: "aldehydo-D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724619 "Beilstein Registry Number" is_a: CHEBI:12936 relationship: is_enantiomer_of CHEBI:37617 is_a: CHEBI:37662 [Term] id: CHEBI:27411 name: 2-deoxy-D-galactose alt_id: CHEBI:19552 alt_id: CHEBI:1076 synonym: "2-deoxy-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-D-galactose" EXACT [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:1949-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C02781 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17118 relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:23622 [Term] id: CHEBI:12936 name: D-galactose synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gal" RELATED [JCBN:] synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28260 is_a: CHEBI:17608 [Term] id: CHEBI:27861 name: 3,6-anhydro-D-galactose alt_id: CHEBI:1413 alt_id: CHEBI:19914 synonym: "3,6-Anhydro-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:82267 "Beilstein Registry Number" xref: KEGG COMPOUND:14122-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C06474 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:12936 is_a: CHEBI:22557 [Term] id: CHEBI:17608 name: D-aldohexoses alt_id: CHEBI:21038 alt_id: CHEBI:12990 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] synonym: "D-aldohexose" RELATED [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 is_a: CHEBI:4194 [Term] id: CHEBI:17393 name: D-allose alt_id: CHEBI:12906 alt_id: CHEBI:20900 synonym: "D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-All" RELATED [JCBN:] synonym: "D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 is_a: CHEBI:17608 [Term] id: CHEBI:4093 name: D-allopyranose synonym: "D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Allose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907363 "Beilstein Registry Number" xref: KEGG COMPOUND:2595-97-3 "CAS Registry Number" xref: Gmelin:972272 "Gmelin Registry Number" xref: KEGG COMPOUND:C01487 "KEGG COMPOUND" is_a: CHEBI:17393 is_a: CHEBI:37742 [Term] id: CHEBI:40656 name: beta-D-allose alt_id: CHEBI:37685 alt_id: CHEBI:40649 synonym: "beta-D-allopyranose" RELATED [IntEnz:] synonym: "beta-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ALLOPYRANOSE" RELATED [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1617535 "Beilstein Registry Number" xref: MSDchem:ALL "MSDchem" is_a: CHEBI:4093 relationship: is_enantiomer_of CHEBI:37740 [Term] id: CHEBI:37686 name: alpha-D-allose synonym: "alpha-D-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281611 "Beilstein Registry Number" is_a: CHEBI:4093 relationship: is_enantiomer_of CHEBI:37744 [Term] id: CHEBI:40822 name: aldehydo-D-allose alt_id: CHEBI:37689 alt_id: CHEBI:40819 synonym: "(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-allose" RELATED [ChemIDplus:] synonym: "D-ALLOSE" RELATED [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724623 "Beilstein Registry Number" xref: ChemIDplus:2595-97-3 "CAS Registry Number" xref: Beilstein:6054455 "Beilstein Registry Number" xref: MSDchem:AOS "MSDchem" is_a: CHEBI:17393 relationship: is_enantiomer_of CHEBI:37746 is_a: CHEBI:37748 [Term] id: CHEBI:28385 name: D-altrose alt_id: CHEBI:20905 alt_id: CHEBI:4096 synonym: "D-altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Alt" RELATED [JCBN:] synonym: "D-altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Altrose" EXACT [KEGG COMPOUND:] synonym: "D-altro-Hexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1990-29-0 "CAS Registry Number" xref: KEGG COMPOUND:C06464 "KEGG COMPOUND" is_a: CHEBI:37708 is_a: CHEBI:17608 [Term] id: CHEBI:27611 name: D-gulose alt_id: CHEBI:21033 synonym: "D-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gul" RELATED [JCBN:] synonym: "D-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:4205-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:4205-23-6 "CAS Registry Number" is_a: CHEBI:37691 is_a: CHEBI:17608 [Term] id: CHEBI:37695 name: aldehydo-D-gulose synonym: "(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724627 "Beilstein Registry Number" is_a: CHEBI:27611 relationship: is_enantiomer_of CHEBI:37701 is_a: CHEBI:37703 [Term] id: CHEBI:4191 name: D-gulopyranose synonym: "D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gulose" RELATED [KEGG COMPOUND:] synonym: "D-gulo-Hexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1043099 "Gmelin Registry Number" xref: Beilstein:1907365 "Beilstein Registry Number" xref: KEGG COMPOUND:4205-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C06465 "KEGG COMPOUND" is_a: CHEBI:17608 is_a: CHEBI:27611 is_a: CHEBI:37707 [Term] id: CHEBI:37692 name: alpha-D-gulose synonym: "alpha-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281612 "Beilstein Registry Number" is_a: CHEBI:4191 relationship: is_enantiomer_of CHEBI:43104 [Term] id: CHEBI:37693 name: beta-D-gulose synonym: "beta-D-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723636 "Beilstein Registry Number" is_a: CHEBI:4191 relationship: is_enantiomer_of CHEBI:37706 [Term] id: CHEBI:28014 name: D-idose alt_id: CHEBI:21043 alt_id: CHEBI:4199 synonym: "D-ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ido" RELATED [JCBN:] synonym: "D-idose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Idose" EXACT [KEGG COMPOUND:] synonym: "D-ido-Hexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5978-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C06466 "KEGG COMPOUND" is_a: CHEBI:37709 is_a: CHEBI:17608 [Term] id: CHEBI:16024 name: D-mannose alt_id: CHEBI:21057 alt_id: CHEBI:12999 synonym: "D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 is_a: CHEBI:17608 [Term] id: CHEBI:4208 name: D-mannopyranose synonym: "D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-mannose" RELATED [IntEnz:] synonym: "Carubinose" RELATED [KEGG COMPOUND:] synonym: "D-Mannose" RELATED [KEGG COMPOUND:] synonym: "Seminose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1423215 "Beilstein Registry Number" xref: KEGG COMPOUND:31103-86-3 "CAS Registry Number" xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number" xref: ChemIDplus:530-26-7 "CAS Registry Number" xref: Gmelin:83255 "Gmelin Registry Number" xref: KEGG COMPOUND:C00159 "KEGG COMPOUND" is_a: CHEBI:17608 is_a: CHEBI:16024 is_a: CHEBI:37683 [Term] id: CHEBI:28563 name: beta-D-mannose alt_id: CHEBI:41167 alt_id: CHEBI:10406 alt_id: CHEBI:22807 synonym: "beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-MANNOSE" EXACT [MSDchem:] synonym: "beta-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680742 "Beilstein Registry Number" xref: ChemIDplus:7322-31-8 "CAS Registry Number" xref: MSDchem:BMA "MSDchem" xref: KEGG COMPOUND:C02209 "KEGG COMPOUND" xref: Gmelin:648640 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:37679 is_a: CHEBI:4208 [Term] id: CHEBI:28729 name: alpha-D-mannose alt_id: CHEBI:10260 alt_id: CHEBI:43805 alt_id: CHEBI:22403 synonym: "alpha-D-Man" RELATED [JCBN:] synonym: "alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Mannose" EXACT [KEGG COMPOUND:] synonym: "ALPHA-D-MANNOSE" EXACT [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1281606 "Beilstein Registry Number" xref: Gmelin:185283 "Gmelin Registry Number" xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C00936 "KEGG COMPOUND" xref: MSDchem:MAN "MSDchem" xref: ChemIDplus:7296-15-3 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:37680 is_a: CHEBI:4208 [Term] id: CHEBI:15847 name: 2-(alpha-D-mannosyl)-D-glyceric acid alt_id: CHEBI:11403 alt_id: CHEBI:851 synonym: "(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(alpha-D-mannosyl)-D-glyceric acid" EXACT [IntEnz:] synonym: "2(alpha-D-Mannosyl)-D-glycerate" RELATED [KEGG COMPOUND:] synonym: "alpha-Mannosylglycerate" RELATED [KEGG COMPOUND:] synonym: "C9H16O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11544 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28729 [Term] id: CHEBI:37675 name: aldehydo-D-mannose synonym: "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1564373 "Beilstein Registry Number" xref: Gmelin:328813 "Gmelin Registry Number" is_a: CHEBI:16024 relationship: is_enantiomer_of CHEBI:37681 is_a: CHEBI:37682 [Term] id: CHEBI:28458 name: D-talose alt_id: CHEBI:21102 alt_id: CHEBI:4253 synonym: "D-talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Talose" EXACT [KEGG COMPOUND:] synonym: "D-talo-Hexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2595-98-4 "CAS Registry Number" xref: KEGG COMPOUND:C06467 "KEGG COMPOUND" is_a: CHEBI:37710 is_a: CHEBI:17608 [Term] id: CHEBI:37684 name: mannose alt_id: CHEBI:33930 alt_id: CHEBI:14575 synonym: "manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Man" RELATED [JCBN:] synonym: "mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "mannose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37676 name: L-mannose synonym: "L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37677 name: L-mannopyranose synonym: "L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3081603 "Beilstein Registry Number" is_a: CHEBI:37676 is_a: CHEBI:37683 [Term] id: CHEBI:37679 name: beta-L-mannose synonym: "beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723635 "Beilstein Registry Number" is_a: CHEBI:37677 relationship: is_enantiomer_of CHEBI:28563 [Term] id: CHEBI:37680 name: alpha-L-mannose synonym: "alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042284 "Beilstein Registry Number" is_a: CHEBI:37677 relationship: is_enantiomer_of CHEBI:28729 [Term] id: CHEBI:37681 name: aldehydo-L-mannose synonym: "(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-manno-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-mannose" RELATED [ChemIDplus:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10030-80-5 "CAS Registry Number" xref: Beilstein:1724628 "Beilstein Registry Number" is_a: CHEBI:37676 relationship: is_enantiomer_of CHEBI:37675 is_a: CHEBI:37682 [Term] id: CHEBI:37682 name: aldehydo-mannose synonym: "aldehydo-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37683 name: mannopyranose synonym: "mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37684 [Term] id: CHEBI:37690 name: allose alt_id: CHEBI:33935 alt_id: CHEBI:33927 synonym: "allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "All" RELATED [JCBN:] synonym: "allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37742 name: allopyranose synonym: "allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:37741 name: L-allopyranose synonym: "L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37742 is_a: CHEBI:37747 [Term] id: CHEBI:37740 name: beta-L-allose synonym: "beta-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723628 "Beilstein Registry Number" is_a: CHEBI:37741 relationship: is_enantiomer_of CHEBI:40656 [Term] id: CHEBI:37744 name: alpha-L-allose synonym: "alpha-L-allopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907369 "Beilstein Registry Number" is_a: CHEBI:37741 relationship: is_enantiomer_of CHEBI:37686 [Term] id: CHEBI:37747 name: L-allose synonym: "L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-All" RELATED [JCBN:] synonym: "L-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:37746 name: aldehydo-L-allose synonym: "(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-allo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydo-L-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724618 "Beilstein Registry Number" is_a: CHEBI:37747 relationship: is_enantiomer_of CHEBI:40822 is_a: CHEBI:37748 [Term] id: CHEBI:37748 name: aldehydo-allose synonym: "aldehydo-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:50253 name: allofuranose synonym: "allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37690 [Term] id: CHEBI:50254 name: D-allofuranose synonym: "D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6053438 "Beilstein Registry Number" is_a: CHEBI:50253 [Term] id: CHEBI:50255 name: alpha-D-allofuranose synonym: "alpha-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723607 "Beilstein Registry Number" is_a: CHEBI:50254 relationship: is_enantiomer_of CHEBI:50258 [Term] id: CHEBI:50256 name: beta-D-allofuranose synonym: "beta-D-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723608 "Beilstein Registry Number" is_a: CHEBI:50254 relationship: is_enantiomer_of CHEBI:50259 [Term] id: CHEBI:50257 name: L-allofuranose synonym: "L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50253 [Term] id: CHEBI:50258 name: alpha-L-allofuranose synonym: "alpha-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4291663 "Beilstein Registry Number" is_a: CHEBI:50257 relationship: is_enantiomer_of CHEBI:50255 [Term] id: CHEBI:50259 name: beta-L-allofuranose synonym: "beta-L-allofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4291662 "Beilstein Registry Number" is_a: CHEBI:50257 relationship: is_enantiomer_of CHEBI:50256 [Term] id: CHEBI:37691 name: gulose alt_id: CHEBI:33931 alt_id: CHEBI:33938 synonym: "gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Gul" RELATED [JCBN:] synonym: "gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37698 name: L-gulose synonym: "L-gulo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Gul" RELATED [JCBN:] synonym: "L-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37701 name: aldehydo-L-gulose synonym: "(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-gulose" RELATED [ChemIDplus:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724614 "Beilstein Registry Number" xref: ChemIDplus:6027-89-0 "CAS Registry Number" is_a: CHEBI:37698 relationship: is_enantiomer_of CHEBI:37695 is_a: CHEBI:37703 [Term] id: CHEBI:37704 name: L-gulopyranose synonym: "L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907359 "Beilstein Registry Number" is_a: CHEBI:37698 is_a: CHEBI:37707 [Term] id: CHEBI:43104 name: alpha-L-gulose alt_id: CHEBI:37705 alt_id: CHEBI:43099 synonym: "alpha-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723627 "Beilstein Registry Number" xref: MSDchem:GUP "MSDchem" is_a: CHEBI:37704 relationship: is_enantiomer_of CHEBI:37692 [Term] id: CHEBI:37706 name: beta-L-gulose synonym: "beta-L-gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907366 "Beilstein Registry Number" is_a: CHEBI:37704 relationship: is_enantiomer_of CHEBI:37693 [Term] id: CHEBI:37703 name: aldehydo-gulose synonym: "aldehydo-gulose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37707 name: gulopyranose synonym: "gulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37691 [Term] id: CHEBI:37708 name: altrose alt_id: CHEBI:33936 alt_id: CHEBI:33928 synonym: "altro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Alt" RELATED [JCBN:] synonym: "altrose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37709 name: idose alt_id: CHEBI:33932 alt_id: CHEBI:33939 synonym: "ido-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ido" RELATED [JCBN:] synonym: "idose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:37710 name: talose alt_id: CHEBI:33934 alt_id: CHEBI:33941 synonym: "talo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Tal" RELATED [JCBN:] synonym: "talose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33917 [Term] id: CHEBI:33918 name: aldoheptoses synonym: "aldoheptose" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:33905 [Term] id: CHEBI:42976 name: L-glycero-alpha-D-manno-heptopyranose synonym: "L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glc-man-hepp" RELATED [ChemIDplus:] synonym: "L-GLYCERO-D-MANNO-HEPTOPYRANOSE" RELATED [MSDchem:] synonym: "C7H14O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:130272-67-2 "CAS Registry Number" xref: Beilstein:4245601 "Beilstein Registry Number" xref: MSDchem:GMH "MSDchem" is_a: CHEBI:33918 [Term] id: CHEBI:33919 name: aldooctoses synonym: "aldooctose" RELATED [ChEBI:] is_a: CHEBI:15693 is_a: CHEBI:25656 [Term] id: CHEBI:37811 name: D-threo-L-galacto-octose synonym: "D-threo-L-galacto-octose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1727766 "Beilstein Registry Number" is_a: CHEBI:33919 [Term] id: CHEBI:23639 name: deoxy sugars synonym: "deoxy sugar" RELATED [ChEBI:] synonym: "deoxysugars" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:23628 name: deoxyhexoses synonym: "deoxyhexose" RELATED [ChEBI:] is_a: CHEBI:23639 [Term] id: CHEBI:23622 name: deoxygalactoses synonym: "deoxygalactose" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:33984 name: fucose alt_id: CHEBI:5182 alt_id: CHEBI:24118 synonym: "6-Deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fuc" RELATED [JCBN:] synonym: "Fucose" EXACT [KEGG COMPOUND:] synonym: "fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7724-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00382 "KEGG COMPOUND" is_a: CHEBI:23622 [Term] id: CHEBI:48205 name: aldehydo-fucose synonym: "aldehydo-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: Beilstein:9918030 "Beilstein Registry Number" is_a: CHEBI:33984 [Term] id: CHEBI:48203 name: aldehydo-D-fucose synonym: "(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-D-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723320 "Beilstein Registry Number" xref: ChemIDplus:3615-37-0 "CAS Registry Number" is_a: CHEBI:28847 relationship: is_enantiomer_of CHEBI:48204 is_a: CHEBI:48205 [Term] id: CHEBI:48204 name: aldehydo-L-fucose synonym: "(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal" RELATED [IUPAC:] synonym: "aldehydo-L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723321 "Beilstein Registry Number" is_a: CHEBI:18287 relationship: is_enantiomer_of CHEBI:48203 is_a: CHEBI:48205 [Term] id: CHEBI:48206 name: fucopyranose synonym: "6-deoxygalactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33984 [Term] id: CHEBI:2181 name: L-fucopyranose synonym: "6-Deoxy-L-galactose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-fucose" RELATED [IntEnz:] synonym: "L-Fucose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1905878 "Beilstein Registry Number" xref: KEGG COMPOUND:2438-80-4 "CAS Registry Number" xref: Gmelin:863814 "Gmelin Registry Number" xref: KEGG COMPOUND:C01019 "KEGG COMPOUND" is_a: CHEBI:18287 is_a: CHEBI:48206 [Term] id: CHEBI:42589 name: beta-L-fucose alt_id: CHEBI:42585 alt_id: CHEBI:40605 synonym: "6-deoxy-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-Fuc" RELATED [JCBN:] synonym: "beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-L-FUCOSE" EXACT [MSDchem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1422662 "Beilstein Registry Number" xref: Gmelin:1998815 "Gmelin Registry Number" xref: MSDchem:FUL "MSDchem" xref: MSDchem:AFL "MSDchem" is_a: CHEBI:2181 relationship: is_enantiomer_of CHEBI:27442 [Term] id: CHEBI:42700 name: 2-deoxy-2-fluoro-beta-L-fucose synonym: "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE" RELATED [MSDchem:] synonym: "2-deoxy-2-fluoro-beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11FO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5243689 "Beilstein Registry Number" xref: MSDchem:FUF "MSDchem" relationship: has_functional_parent CHEBI:42589 [Term] id: CHEBI:42548 name: alpha-L-fucose synonym: "6-deoxy-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Fuc" RELATED [JCBN:] synonym: "alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-L-FUCOSE" EXACT [MSDchem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: Beilstein:1422661 "Beilstein Registry Number" xref: Gmelin:1998814 "Gmelin Registry Number" xref: ChemIDplus:6696-41-9 "CAS Registry Number" xref: MSDchem:FUC "MSDchem" is_a: CHEBI:2181 relationship: is_enantiomer_of CHEBI:42564 [Term] id: CHEBI:2179 name: D-fucopyranose synonym: "6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fucose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1905881 "Beilstein Registry Number" xref: Gmelin:1972483 "Gmelin Registry Number" xref: ChemIDplus:3615-37-0 "CAS Registry Number" xref: KEGG COMPOUND:3615-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C01018 "KEGG COMPOUND" is_a: CHEBI:28847 is_a: CHEBI:48206 [Term] id: CHEBI:27442 name: beta-D-fucose alt_id: CHEBI:22769 alt_id: CHEBI:10376 alt_id: CHEBI:42380 synonym: "6-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fuc" RELATED [JCBN:] synonym: "beta-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Fucose" EXACT [KEGG COMPOUND:] synonym: "BETA-D-FUCOSE" EXACT [MSDchem:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1617037 "Beilstein Registry Number" xref: KEGG COMPOUND:C02095 "KEGG COMPOUND" xref: MSDchem:FCB "MSDchem" relationship: is_enantiomer_of CHEBI:42589 is_a: CHEBI:2179 [Term] id: CHEBI:42564 name: alpha-D-fucose synonym: "6-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Fuc" RELATED [JCBN:] synonym: "alpha-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-D-FUCOSE" EXACT [MSDchem:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1237252 "Beilstein Registry Number" xref: MSDchem:FCA "MSDchem" is_a: CHEBI:2179 relationship: is_enantiomer_of CHEBI:42548 [Term] id: CHEBI:28847 name: D-fucose alt_id: CHEBI:20941 synonym: "6-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fuc" RELATED [JCBN:] synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33984 [Term] id: CHEBI:18287 name: L-fucose alt_id: CHEBI:21293 alt_id: CHEBI:13102 synonym: "(-)-L-fucose" RELATED [ChemIDplus:] synonym: "(-)-fucose" RELATED [ChemIDplus:] synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-fucose" RELATED [ChemIDplus:] synonym: "L-Fuc" RELATED [JCBN:] synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-galactomethylose" RELATED [ChemIDplus:] synonym: "L-fucose" EXACT [IntEnz:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:2438-80-4 "CAS Registry Number" is_a: CHEBI:33984 [Term] id: CHEBI:10368 name: digitalose synonym: "6-deoxy-3-O-methyl-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitalose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Digitalopyranose" RELATED [KEGG COMPOUND:] synonym: "C7H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4481-08-7 "CAS Registry Number" xref: KEGG COMPOUND:4481-08-7 "CAS Registry Number" xref: KEGG COMPOUND:C08235 "KEGG COMPOUND" is_a: CHEBI:23622 [Term] id: CHEBI:23623 name: deoxyglucoses synonym: "deoxyglucose" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:33980 name: quinovose synonym: "6-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:23623 [Term] id: CHEBI:28140 name: D-quinovose alt_id: CHEBI:2180 alt_id: CHEBI:20713 synonym: "6-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Qui" RELATED [JCBN:] synonym: "6-Deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "D-Chinovose" RELATED [KEGG COMPOUND:] synonym: "D-Epifucose" RELATED [KEGG COMPOUND:] synonym: "D-Glucomethylose" RELATED [KEGG COMPOUND:] synonym: "D-Quinovose" EXACT [KEGG COMPOUND:] synonym: "Isorhamnose" RELATED [KEGG COMPOUND:] synonym: "Isorhodeose" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C02522 "KEGG COMPOUND" is_a: CHEBI:33980 [Term] id: CHEBI:42606 name: alpha-D-quinovopyranose alt_id: CHEBI:10267 alt_id: CHEBI:42604 synonym: "6-deoxy-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinovose" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Quinovopyranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number" xref: KEGG COMPOUND:C08352 "KEGG COMPOUND" is_a: CHEBI:28140 [Term] id: CHEBI:23703 name: dideoxyhexoses synonym: "dideoxyhexose" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:27778 name: abequose alt_id: CHEBI:22141 alt_id: CHEBI:2362 synonym: "Abe" RELATED [JCBN:] synonym: "3,6-deoxy-D-galactose" RELATED [ChEBI:] synonym: "3,6-deoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [ChEBI:] synonym: "3-deoxy-D-fucose" RELATED [ChEBI:] synonym: "3,6-Deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "3,6-Deoxy-D-xylo-hexose" RELATED [KEGG COMPOUND:] synonym: "3,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [JCBN:] synonym: "3-Deoxy-D-fucose" RELATED [KEGG COMPOUND:] synonym: "Abequose" EXACT [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56816-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C06471 "KEGG COMPOUND" is_a: CHEBI:23703 [Term] id: CHEBI:23360 name: colitose synonym: "3,6-deoxy-L-galactose" RELATED [ChEBI:] synonym: "3,6-dideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4221-05-0 "CAS Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:33982 name: sarmentose alt_id: CHEBI:21089 alt_id: CHEBI:33981 synonym: "2,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sarmentose" RELATED [ChEBI:] synonym: "sarmentose" EXACT [JCBN:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722807 "Beilstein Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:30975 name: chalcose synonym: "4,6-dideoxy-3-O-methyl-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "4,6-dideoxy-3-O-methyl-D-glucose" RELATED [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1859061 "Beilstein Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:32576 name: boivinose synonym: "2,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dideoxy-D-gulose" RELATED [JCBN:] synonym: "D-boivinose" RELATED [ChEBI:] synonym: "Boivinose" EXACT [JCBN:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721557 "Beilstein Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:30981 name: digitoxose synonym: "2,6-Dideoxy-D-altrose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Digitoxose" RELATED [ChemIDplus:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:527-52-6 "CAS Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:31010 name: mycarose synonym: "2,6-dideoxy-3-C-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Epi-axenose" RELATED [ChemIDplus:] synonym: "C7H14O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6032-92-4 "CAS Registry Number" is_a: CHEBI:23703 [Term] id: CHEBI:10423 name: oleandrose synonym: "2,6-Dideoxy-3-O-methyl-arabino-hexose" RELATED [ChemIDplus:] synonym: "2,6-dideoxy-3-O-methyl-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Oleandrose" EXACT [KEGG COMPOUND:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6786-76-1 "CAS Registry Number" xref: KEGG COMPOUND:6786-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C08237 "KEGG COMPOUND" is_a: CHEBI:23703 [Term] id: CHEBI:10366 name: D-cymarose synonym: "2,6-dideoxy-3-O-methyl-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Cymarose" RELATED [KEGG COMPOUND:] synonym: "D-Cymarose" EXACT [KEGG COMPOUND:] synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:579-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C08234 "KEGG COMPOUND" is_a: CHEBI:23703 [Term] id: CHEBI:33983 name: deoxymannoses is_a: CHEBI:23628 [Term] id: CHEBI:26546 name: rhamnose synonym: "C6H12O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33983 [Term] id: CHEBI:28029 name: D-rhamnose alt_id: CHEBI:21073 alt_id: CHEBI:4229 synonym: "6-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rha" RELATED [JCBN:] synonym: "D-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "D-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "D-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:634-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C01684 "KEGG COMPOUND" is_a: CHEBI:26546 [Term] id: CHEBI:16055 name: L-rhamnose alt_id: CHEBI:45427 alt_id: CHEBI:6292 alt_id: CHEBI:13160 alt_id: CHEBI:21378 synonym: "6-deoxy-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rha" RELATED [JCBN:] synonym: "L-rhamnose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "L-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "L-rhamnose" EXACT [IntEnz:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3615-41-6 "CAS Registry Number" xref: KEGG COMPOUND:C00507 "KEGG COMPOUND" is_a: CHEBI:26546 [Term] id: CHEBI:27586 name: beta-L-rhamnose alt_id: CHEBI:22819 alt_id: CHEBI:10424 synonym: "6-deoxy-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "beta-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "beta-L-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02338 "KEGG COMPOUND" is_a: CHEBI:16055 [Term] id: CHEBI:27907 name: alpha-L-rhamnose alt_id: CHEBI:45460 alt_id: CHEBI:45196 alt_id: CHEBI:22425 alt_id: CHEBI:10293 synonym: "6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Rha" RELATED [JCBN:] synonym: "alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-6-Deoxy-L-mannose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Mannomethylose" RELATED [KEGG COMPOUND:] synonym: "alpha-L-Rhamnose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02476 "KEGG COMPOUND" is_a: CHEBI:16055 [Term] id: CHEBI:16935 name: L-rhamnofuranose alt_id: CHEBI:6289 alt_id: CHEBI:13157 synonym: "6-deoxy-alpha-L-mannofuranose" RELATED [ChEBI:] synonym: "L-Rhamnofuranose" EXACT [KEGG COMPOUND:] synonym: "L-rhamnofuranose" EXACT [IntEnz:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02431 "KEGG COMPOUND" is_a: CHEBI:26546 [Term] id: CHEBI:30983 name: evalose synonym: "6-deoxy-3-C-methyl-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:33983 [Term] id: CHEBI:50143 name: deoxyalloses synonym: "deoxyallose" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:29568 name: mycinose synonym: "6-Deoxy-2,3-di-O-methyl-D-allo-hexose" RELATED [KEGG COMPOUND:] synonym: "6-deoxy-2,3-di-O-methyl-D-allose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Mycinose" RELATED [KEGG COMPOUND:] synonym: "C8H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11913 "KEGG COMPOUND" is_a: CHEBI:50143 [Term] id: CHEBI:50191 name: trideoxyhexoses synonym: "trideoxyhexose" RELATED [ChEBI:] is_a: CHEBI:23628 [Term] id: CHEBI:32485 name: L-rhodinose synonym: "(4S,5S)-4,5-dihydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6-trideoxy-L-threo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "rhodinose" RELATED [JCBN:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5726765 "Beilstein Registry Number" is_a: CHEBI:50191 [Term] id: CHEBI:23635 name: deoxypentoses synonym: "deoxypentose" RELATED [ChEBI:] is_a: CHEBI:23639 [Term] id: CHEBI:28354 name: 1-deoxy-D-xylulose alt_id: CHEBI:19038 alt_id: CHEBI:621 synonym: "1-deoxy-D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-deoxy-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Deoxy-D-xylulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06257 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17140 is_a: CHEBI:23635 [Term] id: CHEBI:24965 name: deoxyketohexoses synonym: "deoxyketohexose" RELATED [ChEBI:] synonym: "ketodeoxyhexose" RELATED [ChEBI:] synonym: "ketodeoxyhexoses" RELATED [ChEBI:] is_a: CHEBI:24973 is_a: CHEBI:23639 [Term] id: CHEBI:17617 name: L-fuculose alt_id: CHEBI:13103 alt_id: CHEBI:6219 alt_id: CHEBI:21295 synonym: "6-deoxy-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deoxy-L-tagatose" RELATED [ChEBI:] synonym: "L-Fuculose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01721 "KEGG COMPOUND" is_a: CHEBI:24965 [Term] id: CHEBI:17897 name: L-rhamnulose alt_id: CHEBI:21380 alt_id: CHEBI:13161 alt_id: CHEBI:6293 synonym: "6-deoxy-L-xylo-hex-2-ulose" RELATED [IUPAC:] synonym: "6-deoxy-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-rhamnulose" EXACT [ChEBI:] synonym: "L-Rhamnulose" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00861 "KEGG COMPOUND" is_a: CHEBI:24965 [Term] id: CHEBI:41987 name: 3-deoxy-3-methyl-beta-D-fructofuranose is_a: CHEBI:24965 [Term] id: CHEBI:43759 name: 6-deoxy-beta-L-fructofuranose is_a: CHEBI:24965 [Term] id: CHEBI:50070 name: ascopyrone M synonym: "(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one" RELATED [IUPAC:] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CO)OCC(=O)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:9322153 "Beilstein Registry Number" is_a: CHEBI:24965 is_a: CHEBI:22557 [Term] id: CHEBI:50071 name: ascopyrone P synonym: "(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one" RELATED [IUPAC:] synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CO)CC(=O)C(O)=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1681204 "Beilstein Registry Number" is_a: CHEBI:24965 is_a: CHEBI:22557 [Term] id: CHEBI:35161 name: deoxyketopentose phosphates synonym: "deoxyketopentose phosphate" RELATED [ChEBI:] is_a: CHEBI:23639 [Term] id: CHEBI:24978 name: ketoses def: "Ketonic parent sugars (polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms) and their intramolecular hemiacetals. The oxo group is usually at C-2." [] synonym: "ketose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33949 name: ketoheptoses alt_id: CHEBI:24525 alt_id: CHEBI:24969 synonym: "ketoheptose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:33905 [Term] id: CHEBI:28657 name: alpha-D-manno-heptulopyranose alt_id: CHEBI:22402 alt_id: CHEBI:10259 synonym: "alpha-D-manno-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Mannoheptulopyranose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1943488 "Beilstein Registry Number" xref: KEGG COMPOUND:C08236 "KEGG COMPOUND" is_a: CHEBI:33949 [Term] id: CHEBI:16802 name: sedoheptulose alt_id: CHEBI:20903 alt_id: CHEBI:26622 alt_id: CHEBI:15071 alt_id: CHEBI:9080 synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sedoheptulose" RELATED [IUBMB:] synonym: "D-Altro-2-heptulose" RELATED [ChemIDplus:] synonym: "Sedoheptulose" EXACT [KEGG COMPOUND:] synonym: "Volemulose" RELATED [KEGG COMPOUND:] synonym: "altro-Heptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C02076 "KEGG COMPOUND" is_a: CHEBI:33949 [Term] id: CHEBI:27520 name: beta-D-sedoheptulopyranose alt_id: CHEBI:22813 alt_id: CHEBI:10411 synonym: "beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Sedoheptulopyranose" EXACT [KEGG COMPOUND:] synonym: "beta-D-Sedoheptulose" RELATED [KEGG COMPOUND:] synonym: "C7H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C08355 "KEGG COMPOUND" is_a: CHEBI:16802 [Term] id: CHEBI:24973 name: ketohexoses def: "A ketohexose is a ketone-containing hexose." [] synonym: "ketohexose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:18133 [Term] id: CHEBI:27453 name: 3-keto-beta-D-galactose alt_id: CHEBI:20095 alt_id: CHEBI:1566 synonym: "beta-D-xylo-hexopyranos-3-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Keto-beta-D-galactose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05394 "KEGG COMPOUND" is_a: CHEBI:24973 [Term] id: CHEBI:33950 name: psicoses is_a: CHEBI:24973 [Term] id: CHEBI:33951 name: psicose synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33950 [Term] id: CHEBI:27605 name: D-psicose alt_id: CHEBI:21071 alt_id: CHEBI:4227 synonym: "D-ribo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Psi" RELATED [JCBN:] synonym: "D-psicose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Psicose" EXACT [ChemIDplus:] synonym: "D-Allulose" RELATED [KEGG COMPOUND:] synonym: "D-Altrulose" RELATED [KEGG COMPOUND:] synonym: "D-Pseudofructose" RELATED [KEGG COMPOUND:] synonym: "D-Psicose" EXACT [KEGG COMPOUND:] synonym: "D-erythro-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-2-Hexulose" RELATED [KEGG COMPOUND:] synonym: "D-ribo-2-Ketohexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:551-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C06468 "KEGG COMPOUND" is_a: CHEBI:33951 [Term] id: CHEBI:33952 name: sorboses is_a: CHEBI:24973 [Term] id: CHEBI:27922 name: sorbose alt_id: CHEBI:9203 alt_id: CHEBI:26727 synonym: "Sorbose" EXACT [KEGG COMPOUND:] synonym: "xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01452 "KEGG COMPOUND" xref: ChEBI:C08356 "KEGG COMPOUND" is_a: CHEBI:33952 [Term] id: CHEBI:48679 name: sorbopyranose is_a: CHEBI:27922 [Term] id: CHEBI:48674 name: D-sorbopyranose synonym: "D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5730128 "Beilstein Registry Number" xref: Gmelin:603861 "Gmelin Registry Number" is_a: CHEBI:17317 is_a: CHEBI:48679 [Term] id: CHEBI:48677 name: alpha-D-sorbopyranose synonym: "alpha-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907320 "Beilstein Registry Number" is_a: CHEBI:48674 relationship: is_enantiomer_of CHEBI:10295 [Term] id: CHEBI:48678 name: beta-D-sorbopyranose synonym: "beta-D-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1423188 "Beilstein Registry Number" is_a: CHEBI:48674 relationship: is_enantiomer_of CHEBI:48645 [Term] id: CHEBI:48649 name: L-sorbopyranose alt_id: CHEBI:48644 alt_id: CHEBI:6306 synonym: "L-sorbose" RELATED [IntEnz:] synonym: "L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sorbose" RELATED [KEGG COMPOUND:] synonym: "L-xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:218565 "Gmelin Registry Number" xref: Beilstein:2689728 "Beilstein Registry Number" xref: KEGG COMPOUND:C00247 "KEGG COMPOUND" is_a: CHEBI:48679 is_a: CHEBI:17266 [Term] id: CHEBI:10295 name: alpha-L-sorbopyranose synonym: "alpha-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-Sorbopyranose" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1007083 "Gmelin Registry Number" xref: Beilstein:1423190 "Beilstein Registry Number" xref: KEGG COMPOUND:C08356 "KEGG COMPOUND" is_a: CHEBI:48649 relationship: is_enantiomer_of CHEBI:48677 [Term] id: CHEBI:48645 name: beta-L-sorbopyranose synonym: "beta-L-sorbopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1423187 "Beilstein Registry Number" xref: Gmelin:747259 "Gmelin Registry Number" is_a: CHEBI:48649 relationship: is_enantiomer_of CHEBI:48678 [Term] id: CHEBI:48680 name: sorbofuranose is_a: CHEBI:27922 [Term] id: CHEBI:48646 name: L-sorbofuranose synonym: "L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206306 "Beilstein Registry Number" is_a: CHEBI:17266 is_a: CHEBI:48680 [Term] id: CHEBI:48647 name: alpha-L-sorbofuranose synonym: "alpha-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680733 "Beilstein Registry Number" is_a: CHEBI:48646 relationship: is_enantiomer_of CHEBI:48672 [Term] id: CHEBI:48648 name: beta-L-sorbofuranose synonym: "beta-L-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680730 "Beilstein Registry Number" is_a: CHEBI:48646 relationship: is_enantiomer_of CHEBI:48673 [Term] id: CHEBI:48670 name: D-sorbofuranose synonym: "D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8484532 "Beilstein Registry Number" is_a: CHEBI:17317 is_a: CHEBI:48680 [Term] id: CHEBI:48672 name: alpha-D-sorbofuranose synonym: "alpha-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5246276 "Beilstein Registry Number" is_a: CHEBI:48670 relationship: is_enantiomer_of CHEBI:48647 [Term] id: CHEBI:48673 name: beta-D-sorbofuranose synonym: "beta-D-sorbofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3588375 "Beilstein Registry Number" is_a: CHEBI:48670 relationship: is_enantiomer_of CHEBI:48648 [Term] id: CHEBI:17317 name: D-sorbose alt_id: CHEBI:21094 alt_id: CHEBI:4248 synonym: "D-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sor" RELATED [JCBN:] synonym: "D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sorbose" EXACT [KEGG COMPOUND:] synonym: "D-xylo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:3615-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C00764 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17266 is_a: CHEBI:27922 [Term] id: CHEBI:13022 name: keto-D-sorbose synonym: "(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "keto-D-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-sorbose" RELATED [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724559 "Beilstein Registry Number" xref: ChemIDplus:3615-56-3 "CAS Registry Number" xref: NIST Chemistry WebBook:3615-56-3 "CAS Registry Number" is_a: CHEBI:17317 relationship: is_enantiomer_of CHEBI:13172 [Term] id: CHEBI:17266 name: L-sorbose alt_id: CHEBI:21395 synonym: "L-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Sor" RELATED [JCBN:] synonym: "L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] relationship: is_enantiomer_of CHEBI:17317 is_a: CHEBI:27922 [Term] id: CHEBI:13172 name: keto-L-sorbose synonym: "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one" RELATED [IUPAC:] synonym: "keto-L-sorbose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-sorbose" RELATED [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724554 "Beilstein Registry Number" xref: Beilstein:3588863 "Beilstein Registry Number" is_a: CHEBI:17266 relationship: is_enantiomer_of CHEBI:13022 [Term] id: CHEBI:33953 name: tagatoses is_a: CHEBI:24973 [Term] id: CHEBI:33954 name: tagatose synonym: "C6H12O12" RELATED FORMULA [ChEBI:] is_a: CHEBI:33953 [Term] id: CHEBI:16443 name: D-tagatose alt_id: CHEBI:13023 alt_id: CHEBI:21095 synonym: "D-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tag" RELATED [JCBN:] synonym: "D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33954 [Term] id: CHEBI:49088 name: D-tagatofuranose synonym: "D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose" RELATED [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206307 "Beilstein Registry Number" is_a: CHEBI:16443 [Term] id: CHEBI:49089 name: beta-D-tagatofuranose synonym: "beta-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042252 "Beilstein Registry Number" is_a: CHEBI:49088 [Term] id: CHEBI:49090 name: alpha-D-tagatofuranose synonym: "alpha-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206309 "Beilstein Registry Number" is_a: CHEBI:49088 [Term] id: CHEBI:47693 name: keto-D-tagatose synonym: "(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "keto-D-tagatose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tagatose" RELATED [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724555 "Beilstein Registry Number" xref: ChemIDplus:87-81-0 "CAS Registry Number" xref: MSDchem:TAG "MSDchem" is_a: CHEBI:33954 is_a: CHEBI:16443 [Term] id: CHEBI:4249 name: D-tagatopyranose synonym: "D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tagatose" RELATED [KEGG COMPOUND:] synonym: "lyxo-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5730129 "Beilstein Registry Number" xref: KEGG COMPOUND:87-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C00795 "KEGG COMPOUND" is_a: CHEBI:16443 [Term] id: CHEBI:49091 name: alpha-D-tagatopyranose synonym: "alpha-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1617527 "Beilstein Registry Number" is_a: CHEBI:4249 [Term] id: CHEBI:49092 name: beta-D-tagatopyranose synonym: "beta-D-tagatopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1617528 "Beilstein Registry Number" is_a: CHEBI:4249 [Term] id: CHEBI:37462 name: L-tagatose is_a: CHEBI:33954 [Term] id: CHEBI:28757 name: fructose alt_id: CHEBI:5172 alt_id: CHEBI:24110 alt_id: CHEBI:24104 synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fru" RELATED [JCBN:] synonym: "Fruchtzucker" RELATED [ChEBI:] synonym: "Fruktose" RELATED [ChEBI:] synonym: "fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose" EXACT [KEGG COMPOUND:] synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01496 "KEGG COMPOUND" xref: ChemIDplus:30237-26-4 "CAS Registry Number" is_a: CHEBI:24973 [Term] id: CHEBI:15824 name: D-fructose alt_id: CHEBI:4118 alt_id: CHEBI:20929 alt_id: CHEBI:12923 synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Fru" RELATED [JCBN:] synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "Laevulose" RELATED [ChEBI:] synonym: "D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "Levulose" RELATED [KEGG COMPOUND:] synonym: "D-fructose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:57-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C00095 "KEGG COMPOUND" is_a: CHEBI:28757 [Term] id: CHEBI:17011 name: 5-dehydro-D-fructose alt_id: CHEBI:2050 alt_id: CHEBI:12119 alt_id: CHEBI:20563 synonym: "D-threo-hexo-2,5-diulose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Dehydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "5-dehydro-D-fructose" EXACT [IntEnz:] synonym: "5-dehydro-D-fructose" EXACT [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15824 [Term] id: CHEBI:37721 name: D-fructofuranose synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructose" RELATED [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680728 "Beilstein Registry Number" xref: Gmelin:1867103 "Gmelin Registry Number" is_a: CHEBI:15824 is_a: CHEBI:37722 [Term] id: CHEBI:37720 name: alpha-D-fructofuranose synonym: "alpha-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680729 "Beilstein Registry Number" is_a: CHEBI:37721 relationship: is_enantiomer_of CHEBI:37727 [Term] id: CHEBI:32968 name: alpha-D-fructofuranose 1,6-bisphosphate(4-) synonym: "1,6-di-O-phosphonato-alpha-D-fructofuranose" RELATED [IUPAC:] synonym: "alpha-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:37720 relationship: is_conjugate_base_of CHEBI:40595 is_a: CHEBI:49299 [Term] id: CHEBI:28645 name: beta-D-fructofuranose alt_id: CHEBI:42560 alt_id: CHEBI:10373 alt_id: CHEBI:22766 synonym: "beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "FRUCTOSE" RELATED [MSDchem:] synonym: "beta-D-Fructose" RELATED [KEGG COMPOUND:] synonym: "beta-D-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "beta-Fruit sugar" RELATED [KEGG COMPOUND:] synonym: "beta-Levulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1680732 "Beilstein Registry Number" xref: MSDchem:FRU "MSDchem" xref: KEGG COMPOUND:C02336 "KEGG COMPOUND" is_a: CHEBI:37721 relationship: is_enantiomer_of CHEBI:43703 [Term] id: CHEBI:32966 name: beta-D-fructofuranose 1,6-bisphosphate(4-) synonym: "1,6-di-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC:] synonym: "beta-D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] xref: Beilstein:7104287 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28645 relationship: is_conjugate_base_of CHEBI:28013 is_a: CHEBI:49299 [Term] id: CHEBI:49299 name: D-fructofuranose 1,6-bisphosphate(4-) synonym: "1,6-di-O-phosphonato-D-fructofuranose" RELATED [IUPAC:] synonym: "D-fructofuranose 1,6-bisphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O12P2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1/fC6H10O12P2/q-4" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:37721 relationship: is_conjugate_base_of CHEBI:37736 [Term] id: CHEBI:37714 name: D-fructopyranose synonym: "D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-fructopyranose" EXACT [IntEnz:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:102547 "Gmelin Registry Number" xref: Beilstein:1907319 "Beilstein Registry Number" is_a: CHEBI:28614 is_a: CHEBI:15824 [Term] id: CHEBI:41005 name: beta-D-fructopyranose alt_id: CHEBI:37717 alt_id: CHEBI:41000 synonym: "beta-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "BETA-D-FRUCTOPYRANOSE" EXACT [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1007082 "Gmelin Registry Number" xref: ChemIDplus:1423189 "Beilstein Registry Number" xref: ChemIDplus:7660-25-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7660-25-5 "CAS Registry Number" xref: MSDchem:BDF "MSDchem" is_a: CHEBI:37714 relationship: is_enantiomer_of CHEBI:37729 [Term] id: CHEBI:37719 name: alpha-D-fructopyranose synonym: "alpha-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1423186 "Beilstein Registry Number" xref: Beilstein:5730130 "Beilstein Registry Number" is_a: CHEBI:37714 relationship: is_enantiomer_of CHEBI:37728 [Term] id: CHEBI:48095 name: keto-D-fructose alt_id: CHEBI:4119 alt_id: CHEBI:47424 synonym: "keto-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-fructose" RELATED [ChemIDplus:] synonym: "D-(-)-levulose" RELATED [ChemIDplus:] synonym: "D-Fructose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1239004 "Beilstein Registry Number" xref: Gmelin:185251 "Gmelin Registry Number" xref: ChemIDplus:57-48-7 "CAS Registry Number" xref: Beilstein:5732297 "Beilstein Registry Number" xref: KEGG COMPOUND:C10906 "KEGG COMPOUND" xref: MSDchem:FUD "MSDchem" is_a: CHEBI:37723 is_a: CHEBI:15824 relationship: is_enantiomer_of CHEBI:37724 [Term] id: CHEBI:28120 name: L-fructose alt_id: CHEBI:6216 alt_id: CHEBI:21290 synonym: "L-arabino-hexulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fru" RELATED [JCBN:] synonym: "L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Fructose" EXACT [KEGG COMPOUND:] synonym: "L-arabino-Hexulose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:7776-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C01719 "KEGG COMPOUND" is_a: CHEBI:28757 [Term] id: CHEBI:37724 name: keto-L-fructose synonym: "keto-L-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724560 "Beilstein Registry Number" is_a: CHEBI:28120 relationship: is_enantiomer_of CHEBI:48095 is_a: CHEBI:37723 [Term] id: CHEBI:37725 name: L-fructofuranose synonym: "L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:28120 is_a: CHEBI:37722 [Term] id: CHEBI:43703 name: beta-L-fructofuranose alt_id: CHEBI:43698 alt_id: CHEBI:37726 synonym: "BETA-L-FRUCTO-FURANOSE" RELATED [MSDchem:] synonym: "beta-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:LFR "MSDchem" xref: Beilstein:1907321 "Beilstein Registry Number" is_a: CHEBI:37725 relationship: is_enantiomer_of CHEBI:28645 [Term] id: CHEBI:37727 name: alpha-L-fructofuranose synonym: "alpha-L-fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37725 relationship: is_enantiomer_of CHEBI:37720 [Term] id: CHEBI:37715 name: L-fructopyranose synonym: "L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6053432 "Beilstein Registry Number" is_a: CHEBI:28614 is_a: CHEBI:28120 [Term] id: CHEBI:37728 name: alpha-L-fructopyranose synonym: "alpha-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206305 "Beilstein Registry Number" is_a: CHEBI:37715 relationship: is_enantiomer_of CHEBI:37719 [Term] id: CHEBI:37729 name: beta-L-fructopyranose synonym: "beta-L-fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206303 "Beilstein Registry Number" is_a: CHEBI:37715 relationship: is_enantiomer_of CHEBI:41005 [Term] id: CHEBI:28614 name: fructopyranose alt_id: CHEBI:5176 alt_id: CHEBI:24107 synonym: "fructopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Fructose(pyranose)" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05003 "KEGG COMPOUND" is_a: CHEBI:28757 [Term] id: CHEBI:37722 name: fructofuranose synonym: "fructofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28757 [Term] id: CHEBI:37723 name: keto-fructose synonym: "keto-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:28757 [Term] id: CHEBI:24975 name: ketooctoses def: "A ketooctose is a ketone-containing octose." [] synonym: "ketooctose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:25656 [Term] id: CHEBI:24977 name: ketopentoses synonym: "ketopentose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:25901 [Term] id: CHEBI:33956 name: ribuloses is_a: CHEBI:24977 [Term] id: CHEBI:28721 name: ribulose alt_id: CHEBI:8850 alt_id: CHEBI:26570 synonym: "erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:5556-48-9 "CAS Registry Number" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C05052 "KEGG COMPOUND" is_a: CHEBI:33956 [Term] id: CHEBI:17173 name: D-ribulose alt_id: CHEBI:21086 alt_id: CHEBI:13016 alt_id: CHEBI:4241 synonym: "D-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rul" RELATED [JCBN:] synonym: "D-erythro-Pent-2-ulose" RELATED [ChemIDplus:] synonym: "D-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "D-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "D-Riboketose" RELATED [KEGG COMPOUND:] synonym: "D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "D-erythro-2-Pentulose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:488-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C00309 "KEGG COMPOUND" is_a: CHEBI:28721 [Term] id: CHEBI:28552 name: alpha-D-ribulose alt_id: CHEBI:10271 alt_id: CHEBI:22414 synonym: "alpha-D-erythro-pent-2-ulofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Ribulose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@]1(O)OC[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:131064-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C08354 "KEGG COMPOUND" is_a: CHEBI:17173 [Term] id: CHEBI:16880 name: L-ribulose alt_id: CHEBI:21382 alt_id: CHEBI:6295 alt_id: CHEBI:13163 synonym: "L-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Rul" RELATED [JCBN:] synonym: "L-ribulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Arabinoketose" RELATED [KEGG COMPOUND:] synonym: "L-Arabinulose" RELATED [KEGG COMPOUND:] synonym: "L-Riboketose" RELATED [KEGG COMPOUND:] synonym: "L-Ribulose" EXACT [KEGG COMPOUND:] synonym: "L-erythro-Pentulose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2042-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C00508 "KEGG COMPOUND" is_a: CHEBI:28721 [Term] id: CHEBI:33957 name: xyluloses is_a: CHEBI:24977 [Term] id: CHEBI:27353 name: xylulose synonym: "threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33957 [Term] id: CHEBI:17140 name: D-xylulose alt_id: CHEBI:21120 alt_id: CHEBI:4268 alt_id: CHEBI:46514 alt_id: CHEBI:13035 synonym: "D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylulose" EXACT [IUPAC:] synonym: "D-Xul" RELATED [JCBN:] synonym: "D-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "D-Xylulose" EXACT [KEGG COMPOUND:] synonym: "D-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:551-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C00310 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17399 is_a: CHEBI:27353 [Term] id: CHEBI:17399 name: L-xylulose alt_id: CHEBI:6326 alt_id: CHEBI:21425 alt_id: CHEBI:13190 synonym: "L-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Xul" RELATED [JCBN:] synonym: "L-xylulose" EXACT [IUPAC:] synonym: "L-Lyxulose" RELATED [KEGG COMPOUND:] synonym: "L-Xylulose" EXACT [KEGG COMPOUND:] synonym: "L-threo-Pentulose" RELATED [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:527-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C00312 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17140 is_a: CHEBI:27353 [Term] id: CHEBI:24981 name: ketotetroses synonym: "ketotetrose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:26938 [Term] id: CHEBI:23958 name: erythrulose synonym: "1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "OCC(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1721315 "Beilstein Registry Number" xref: Beilstein:1749221 "Beilstein Registry Number" is_a: CHEBI:24981 [Term] id: CHEBI:16023 name: D-erythrulose alt_id: CHEBI:20928 alt_id: CHEBI:12922 alt_id: CHEBI:4115 synonym: "(3R)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythrulose" EXACT [IntEnz:] synonym: "D-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "D-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721313 "Beilstein Registry Number" xref: KEGG COMPOUND:496-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C02022 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27913 is_a: CHEBI:23958 [Term] id: CHEBI:27913 name: L-erythrulose alt_id: CHEBI:6214 alt_id: CHEBI:21289 synonym: "(3S)-1,3,4-trihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glycero-tetrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-erythrulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Erythrulose" EXACT [KEGG COMPOUND:] synonym: "L-glycero-Tetrulose" RELATED [KEGG COMPOUND:] synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721314 "Beilstein Registry Number" xref: KEGG COMPOUND:533-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C02045 "KEGG COMPOUND" xref: Gmelin:278483 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:16023 is_a: CHEBI:23958 [Term] id: CHEBI:24982 name: ketotrioses synonym: "ketotriose" RELATED [ChEBI:] is_a: CHEBI:24978 is_a: CHEBI:27137 [Term] id: CHEBI:24358 name: glycerones is_a: CHEBI:24982 is_a: CHEBI:26292 [Term] id: CHEBI:16016 name: glycerone alt_id: CHEBI:5453 alt_id: CHEBI:24354 alt_id: CHEBI:39809 alt_id: CHEBI:14340 synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus:] synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyacetone" RELATED [KEGG COMPOUND:] synonym: "Glycerone" EXACT [KEGG COMPOUND:] synonym: "DIHYDROXYACETONE" RELATED [MSDchem:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1740268 "Beilstein Registry Number" xref: KEGG COMPOUND:96-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C00184 "KEGG COMPOUND" xref: MSDchem:2HA "MSDchem" is_a: CHEBI:24358 [Term] id: CHEBI:17567 name: O-alkylglycerones alt_id: CHEBI:21942 alt_id: CHEBI:7674 alt_id: CHEBI:12687 synonym: "1-alkyl-glycerones" RELATED [ChEBI:] synonym: "O-Alkylglycerone" RELATED [KEGG COMPOUND:] synonym: "O-alkylglycerone" RELATED [IntEnz:] synonym: "C3H5O3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02446 "KEGG COMPOUND" is_a: CHEBI:24358 [Term] id: CHEBI:37551 name: 1-hydroxy-3-methoxyacetone synonym: "COCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:17567 [Term] id: CHEBI:37552 name: 1-ethoxy-3-hydroxyacetone synonym: "1-ethoxy-3-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1744831 "Beilstein Registry Number" is_a: CHEBI:17567 [Term] id: CHEBI:37553 name: 1-hydroxy-3-propoxyacetone synonym: "1-hydroxy-3-propoxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCCOCC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:6591358 "Beilstein Registry Number" is_a: CHEBI:17567 [Term] id: CHEBI:25656 name: octoses synonym: "octose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:25901 name: pentoses synonym: "pentose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33925 name: ketoaldopentoses synonym: "ketoaldopentose" RELATED [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:25901 [Term] id: CHEBI:46673 name: D-arabinosone synonym: "D-erythro-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ribosone" RELATED [ChEBI:] synonym: "Arabinosone" RELATED [ChemIDplus:] synonym: "d-Arabinosone" EXACT [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723810 "Beilstein Registry Number" xref: ChemIDplus:3445-24-7 "CAS Registry Number" is_a: CHEBI:33925 [Term] id: CHEBI:46675 name: D-xylosone synonym: "D-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lyxosone" RELATED [ChEBI:] synonym: "Threo-pentos-2-ulose" RELATED [ChemIDplus:] synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723812 "Beilstein Registry Number" xref: ChemIDplus:26188-06-7 "CAS Registry Number" is_a: CHEBI:33925 [Term] id: CHEBI:26938 name: tetroses synonym: "tetrose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:16689 name: D-apiose alt_id: CHEBI:12911 alt_id: CHEBI:4099 alt_id: CHEBI:20908 synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC:] synonym: "3-C-Hydroxymethyltetrose" RELATED [ChemIDplus:] synonym: "D-Api" RELATED [JCBN:] synonym: "Apiose" RELATED [ChemIDplus:] synonym: "D-apiose" EXACT [IntEnz:] synonym: "D-Apiose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(C=O)C(O)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C01488 "KEGG COMPOUND" is_a: CHEBI:26938 [Term] id: CHEBI:27672 name: beta-D-apiose alt_id: CHEBI:10367 alt_id: CHEBI:22761 synonym: "3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranose" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Apiose" EXACT [KEGG COMPOUND:] synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@]1(O)CO[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:639-97-4 "CAS Registry Number" xref: KEGG COMPOUND:C08346 "KEGG COMPOUND" is_a: CHEBI:16689 [Term] id: CHEBI:33924 name: ketoaldotetroses synonym: "ketoaldotetrose" RELATED [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:26938 [Term] id: CHEBI:46669 name: L-threosone synonym: "(3S)-3,4-dihydroxy-2-oxobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,4-dihydroxy-2-oxobutyraldehyde" RELATED [ChEBI:] synonym: "C4H6O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](O)(CO)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6711649 "Beilstein Registry Number" is_a: CHEBI:33924 [Term] id: CHEBI:27137 name: trioses synonym: "triose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33923 name: ketoaldotrioses synonym: "ketoaldotriose" RELATED [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:27137 [Term] id: CHEBI:46660 name: hydroxypyruvaldehyde synonym: "2,3-dihydroxyacrolein" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4O3" RELATED FORMULA [ChemIDplus:] synonym: "OCC(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2" RELATED InChI [ChEBI:] xref: Beilstein:1901779 "Beilstein Registry Number" xref: ChemIDplus:997-10-4 "CAS Registry Number" is_a: CHEBI:33923 [Term] id: CHEBI:18133 name: hexoses alt_id: CHEBI:14399 alt_id: CHEBI:5709 alt_id: CHEBI:24590 synonym: "hexose" RELATED [IntEnz:] synonym: "Hexose" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01381 "KEGG COMPOUND" is_a: CHEBI:35381 [Term] id: CHEBI:4194 name: D-hexoses synonym: "D-hexose" RELATED [IntEnz:] synonym: "D-Hexose" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00738 "KEGG COMPOUND" is_a: CHEBI:18133 [Term] id: CHEBI:33921 name: ketoaldohexoses synonym: "ketoaldohexose" RELATED [ChEBI:] is_a: CHEBI:33920 is_a: CHEBI:18133 [Term] id: CHEBI:16609 name: 2-dehydro-D-glucose alt_id: CHEBI:11560 alt_id: CHEBI:1068 alt_id: CHEBI:19541 synonym: "D-arabino-hexopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydro-D-glucose" EXACT [IntEnz:] synonym: "2-Dehydro-D-glucose" EXACT [KEGG COMPOUND:] synonym: "2-dehydro-D-glucose" EXACT [ChEBI:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02779 "KEGG COMPOUND" is_a: CHEBI:33921 [Term] id: CHEBI:48664 name: xylo-hexos-2-ulose synonym: "rel-(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "xylo-hexosulose" RELATED [ChemIDplus:] synonym: "sorbosone" RELATED [ChemIDplus:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25990-59-4 "CAS Registry Number" is_a: CHEBI:33921 [Term] id: CHEBI:48657 name: L-xylo-hexos-2-ulose synonym: "(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "1-dehydro-L-sorbose" RELATED [IntEnz:] synonym: "2-dehydro-L-gulose" RELATED [IUBMB:] synonym: "L-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "L-sorbosone" RELATED [IUBMB:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1725426 "Beilstein Registry Number" is_a: CHEBI:48664 relationship: is_enantiomer_of CHEBI:48666 [Term] id: CHEBI:48666 name: D-xylo-hexos-2-ulose synonym: "(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal" RELATED [IUPAC:] synonym: "D-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:9048545 "Beilstein Registry Number" is_a: CHEBI:48664 relationship: is_enantiomer_of CHEBI:48657 [Term] id: CHEBI:33905 name: heptoses synonym: "heptose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:33920 name: ketoaldoses def: "Monosaccharides which contain both an aldehydic and a ketonic carbonyl group in equilibrium with intramolecular hemiacetal forms." [] synonym: "aldoketose" RELATED [ChEBI:] synonym: "aldoketoses" RELATED [ChEBI:] synonym: "aldosulose" RELATED [ChEBI:] synonym: "aldosuloses" RELATED [ChEBI:] synonym: "ketoaldose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:22558 name: anhydro sugars def: "Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative." [] synonym: "anhydro sugar" RELATED [ChEBI:] synonym: "anhydrosugars" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:22557 name: anhydrohexoses synonym: "anhydrohexose" RELATED [ChEBI:] is_a: CHEBI:22558 [Term] id: CHEBI:16715 name: 1,5-anhydro-D-fructose alt_id: CHEBI:18942 alt_id: CHEBI:11175 alt_id: CHEBI:549 synonym: "1,5-anhydro-D-threo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-anhydro-D-fructose" EXACT [ChEBI:] synonym: "1,5-anhydro-D-fructose" EXACT [IntEnz:] synonym: "1,5-Anhydro-D-fructose" EXACT [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OCC1OCC(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4?,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06485 "KEGG COMPOUND" is_a: CHEBI:22557 [Term] id: CHEBI:33922 name: sugar anhydrides def: "Cyclic products of condensation of two monosaccharide molecules with the elimination of two molecules of water" [] synonym: "sugar anhydride" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:17618 name: bis-D-fructose 2',1:2,1'-dianhydride alt_id: CHEBI:22895 alt_id: CHEBI:3123 alt_id: CHEBI:13915 synonym: "Bis-D-fructose 2',1:2,1'-dianhydride" EXACT [KEGG COMPOUND:] synonym: "bis-D-fructose 2',1:2,1'-dianhydride" EXACT [IntEnz:] synonym: "C12H20O10" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04333 "KEGG COMPOUND" is_a: CHEBI:33922 [Term] id: CHEBI:4117 name: bis-alpha-D-fructofuranose 1,2':2,3'-dianhydride is_a: CHEBI:33922 [Term] id: CHEBI:33926 name: dialdoses def: "Monosaccharides containing two (potential) aldehydic carbonyl groups." [] synonym: "dialdose" RELATED [ChEBI:] is_a: CHEBI:35381 [Term] id: CHEBI:16222 name: D-galacto-hexodialdose alt_id: CHEBI:12930 alt_id: CHEBI:4131 alt_id: CHEBI:20945 synonym: "D-galacto-hexodialdose" EXACT [IntEnz:] synonym: "D-galacto-Hexodialdose" EXACT [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-" RELATED InChI [ChEBI:] xref: Beilstein:2440950 "Beilstein Registry Number" xref: KEGG COMPOUND:C03269 "KEGG COMPOUND" is_a: CHEBI:33926 [Term] id: CHEBI:28963 name: amino sugars alt_id: CHEBI:2662 alt_id: CHEBI:22530 alt_id: CHEBI:22481 def: "Monosaccharides having one alcoholic hydroxy group (commonly but not necessarily in position 2) replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. (Glycosylamines are excluded.)" [] synonym: "Aminosugars" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05383 "KEGG COMPOUND" is_a: CHEBI:35381 [Term] id: CHEBI:31747 name: kanosamine synonym: "3-Amino-3-deoxyglucose" RELATED [ChemIDplus:] synonym: "3-amino-3-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Kanosamine" RELATED [KEGG COMPOUND:] synonym: "Kanosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](N)([C@@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:576-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C12212 "KEGG COMPOUND" is_a: CHEBI:28963 [Term] id: CHEBI:28945 name: nojirimycin alt_id: CHEBI:7608 alt_id: CHEBI:25574 synonym: "(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol" RELATED [IUPAC:] synonym: "5-Amino-5-deoxy-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "5-amino-5-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Nojirimycin" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6u/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15218-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C06763 "KEGG COMPOUND" is_a: CHEBI:28963 is_a: CHEBI:48590 is_a: CHEBI:26815 [Term] id: CHEBI:32542 name: garosamine synonym: "3-deoxy-4-C-methyl-3-methylamino-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "garosamine" EXACT [JCBN:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2411714 "Beilstein Registry Number" is_a: CHEBI:28963 [Term] id: CHEBI:42754 name: beta-garosamine synonym: "3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" RELATED [MSDchem:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:GE3 "MSDchem" is_a: CHEBI:32542 [Term] id: CHEBI:46989 name: pentosamines is_a: CHEBI:28963 [Term] id: CHEBI:32540 name: desosamine synonym: "3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-" RELATED [ChemIDplus:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2412240 "Beilstein Registry Number" xref: ChemIDplus:5779-39-5 "CAS Registry Number" is_a: CHEBI:28963 [Term] id: CHEBI:24586 name: hexosamines synonym: "hexosamine" RELATED [ChEBI:] is_a: CHEBI:28963 [Term] id: CHEBI:24103 name: fructosamines synonym: "fructosamine" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:24156 name: galactosamines is_a: CHEBI:24586 [Term] id: CHEBI:28328 name: D-galactosamine alt_id: CHEBI:20951 alt_id: CHEBI:4135 synonym: "2-amino-2-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GalN" RELATED [JCBN:] synonym: "D-2-Amino-2-deoxygalactose" RELATED [ChemIDplus:] synonym: "Galactosamine" RELATED [ChemIDplus:] synonym: "2-Amino-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "D-Chondrosamine" RELATED [KEGG COMPOUND:] synonym: "D-Galactosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](N)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7535-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C02262 "KEGG COMPOUND" is_a: CHEBI:24156 [Term] id: CHEBI:21655 name: N-acylgalactosamines synonym: "N-acylgalactosamine" RELATED [ChEBI:] is_a: CHEBI:24156 is_a: CHEBI:21656 [Term] id: CHEBI:28800 name: N-acetylgalactosamine alt_id: CHEBI:7201 alt_id: CHEBI:21600 synonym: "2-acetamido-2-deoxygalactose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxygalactose" RELATED [KEGG COMPOUND:] synonym: "GalNAc" RELATED [KEGG COMPOUND:] synonym: "N-Acetylchondrosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetylgalactosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01074 "KEGG COMPOUND" is_a: CHEBI:21655 is_a: CHEBI:21601 [Term] id: CHEBI:28037 name: N-acetyl-D-galactosamine alt_id: CHEBI:21502 alt_id: CHEBI:7110 synonym: "2-acetamido-2-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-2-deoxy-D-galactose" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-chondrosamine" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14215-68-0 "CAS Registry Number" xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:14215-68-0 "CAS Registry Number" xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01132 "KEGG COMPOUND" is_a: CHEBI:28800 [Term] id: CHEBI:28497 name: N-acetyl-beta-D-galactosamine alt_id: CHEBI:21576 alt_id: CHEBI:7166 synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-galactosamine" EXACT [ChEBI:] synonym: "N-Acetyl-beta-D-galactosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1811-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C05021 "KEGG COMPOUND" is_a: CHEBI:28037 [Term] id: CHEBI:24271 name: glucosamines is_a: CHEBI:24586 [Term] id: CHEBI:5417 name: glucosamine synonym: "2-Amino-2-deoxy-glucose" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-deoxyglucose" EXACT IUPAC_NAME [IUPAC:] synonym: "GlcN" RELATED [JCBN:] synonym: "Glucosamin" RELATED [ChEBI:] synonym: "Glucosamine" EXACT [KEGG COMPOUND:] synonym: "Glukosamin" RELATED [ChEBI:] synonym: "glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01811 "KEGG COMPOUND" is_a: CHEBI:24271 [Term] id: CHEBI:17315 name: D-glucosamine alt_id: CHEBI:12961 synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GlcN" RELATED [JCBN:] synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glucosamine" EXACT [IntEnz:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] is_a: CHEBI:5417 [Term] id: CHEBI:21638 name: N-acylglucosamines synonym: "N-acylglucosamine" RELATED [ChEBI:] is_a: CHEBI:21656 is_a: CHEBI:24271 [Term] id: CHEBI:17411 name: N-acetyl-D-glucosamine alt_id: CHEBI:7123 alt_id: CHEBI:21517 alt_id: CHEBI:12563 alt_id: CHEBI:12455 synonym: "2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-GlcNAc" RELATED [JCBN:] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "N-Acetylchitosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7512-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00140 "KEGG COMPOUND" is_a: CHEBI:21638 is_a: CHEBI:21601 [Term] id: CHEBI:28009 name: N-acetyl-beta-D-glucosamine alt_id: CHEBI:21579 alt_id: CHEBI:7169 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1247660 "Beilstein Registry Number" xref: KEGG COMPOUND:C03878 "KEGG COMPOUND" is_a: CHEBI:17411 [Term] id: CHEBI:21725 name: N-glycoloylglucosamine is_a: CHEBI:21726 is_a: CHEBI:21638 [Term] id: CHEBI:27459 name: N-glycoloyl-D-glucosamine alt_id: CHEBI:21721 alt_id: CHEBI:7287 synonym: "2-deoxy-2-glycoloylamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-2-glycoloylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Glycolyl-D-glucosamine" RELATED [KEGG COMPOUND:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03146 "KEGG COMPOUND" is_a: CHEBI:21725 [Term] id: CHEBI:9288 name: streptozocin synonym: "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose" RELATED [ChemIDplus:] synonym: "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose" RELATED [ChEBI:] synonym: "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylurea" RELATED [ChemIDplus:] synonym: "Streptozocin (TN ZANOSAR)" RELATED [KEGG COMPOUND:] synonym: "Streptozotocin" RELATED [ChemIDplus:] synonym: "Zanosar" RELATED [ChemIDplus:] synonym: "C8H15N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:18883-66-4 "CAS Registry Number" xref: KEGG COMPOUND:18883-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C07313 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:21638 [Term] id: CHEBI:21794 name: N-sulfoglucosamines synonym: "N-sulfoglucosamine" RELATED [ChEBI:] synonym: "N-sulfo-glucosamines" RELATED [ChEBI:] is_a: CHEBI:21638 relationship: has_functional_parent CHEBI:9330 [Term] id: CHEBI:16702 name: N-sulfo-D-glucosamine alt_id: CHEBI:7343 alt_id: CHEBI:12528 synonym: "2-deoxy-2-sulfoamino-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Sulfo-D-glucosamine" EXACT [KEGG COMPOUND:] synonym: "N-sulfo-D-glucosamine" EXACT [IntEnz:] synonym: "C6H13NO8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01075 "KEGG COMPOUND" is_a: CHEBI:21794 [Term] id: CHEBI:37876 name: O-acylglucosamines is_a: CHEBI:24271 [Term] id: CHEBI:46181 name: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine is_a: CHEBI:48911 is_a: CHEBI:24271 [Term] id: CHEBI:25166 name: mannosamines is_a: CHEBI:24586 [Term] id: CHEBI:27503 name: D-mannosamine alt_id: CHEBI:21055 alt_id: CHEBI:4207 synonym: "2-amino-2-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ManN" RELATED [JCBN:] synonym: "2-Amino-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "D-Mannosamine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14307-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C03570 "KEGG COMPOUND" is_a: CHEBI:25166 [Term] id: CHEBI:16062 name: N-acylmannosamines alt_id: CHEBI:12583 alt_id: CHEBI:21641 alt_id: CHEBI:7229 alt_id: CHEBI:12479 synonym: "N-Acyl-D-mannosamine" RELATED [KEGG COMPOUND:] synonym: "N-acyl-D-mannosamine" RELATED [IntEnz:] synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00625 "KEGG COMPOUND" is_a: CHEBI:25166 is_a: CHEBI:21656 [Term] id: CHEBI:21727 name: N-glycoloylmannosamine synonym: "C8H15NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:21726 is_a: CHEBI:16062 [Term] id: CHEBI:28255 name: N-glycolyl-D-mannosamine alt_id: CHEBI:21722 alt_id: CHEBI:7288 synonym: "2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolyl-D-mannosamine" RELATED [KEGG COMPOUND:] synonym: "N-Glycolyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03521 "KEGG COMPOUND" is_a: CHEBI:21727 [Term] id: CHEBI:17122 name: N-acetyl-D-mannosamine alt_id: CHEBI:12573 alt_id: CHEBI:12459 alt_id: CHEBI:21538 alt_id: CHEBI:7141 synonym: "N-acetyl-D-mannosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ManNAc" RELATED [ChEBI:] synonym: "2-Acetamido-2-deoxy-D-mannose" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-D-mannosamine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3615-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00645 "KEGG COMPOUND" is_a: CHEBI:16062 is_a: CHEBI:21601 [Term] id: CHEBI:21656 name: N-acyl-hexosamines synonym: "N-acyl-hexosamine" RELATED [ChEBI:] is_a: CHEBI:24586 [Term] id: CHEBI:21601 name: N-acetyl-hexosamines synonym: "N-acetyl-hexosamine" RELATED [ChEBI:] is_a: CHEBI:21656 [Term] id: CHEBI:21726 name: N-glycoloyl-hexosamines is_a: CHEBI:21656 [Term] id: CHEBI:23451 name: cyclitols def: "A cyclitol is a hydroxylated cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] synonym: "cyclitol" RELATED [ChEBI:] is_a: CHEBI:33243 [Term] id: CHEBI:27371 name: (+)-quercitol alt_id: CHEBI:45 alt_id: CHEBI:18454 synonym: "(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1,3,4/2,5-cyclohexanepentol" RELATED [CBN:] synonym: "D-chiro-Inositol, 2-deoxy-" RELATED [ChemIDplus:] synonym: "Quercitol" RELATED [NIST Chemistry WebBook:] synonym: "(+)-Quercitol" EXACT [KEGG COMPOUND:] synonym: "d-Quercitol" RELATED [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:488-73-3 "CAS Registry Number" xref: NIST Chemistry WebBook:488-73-3 "CAS Registry Number" xref: KEGG COMPOUND:488-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C08258 "KEGG COMPOUND" is_a: CHEBI:23451 [Term] id: CHEBI:37600 name: (-)-viburnitol alt_id: CHEBI:19205 alt_id: CHEBI:124 synonym: "D-1-deoxy-myo-inositol" RELATED [ChEBI:] synonym: "(1R,2R,3R,4S,5R)-cyclohexane-1,2,3,4,5-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-1,2,4/3,5-cyclohexanepentol" RELATED [ChEBI:] synonym: "(-)-Viburnitol" EXACT [KEGG COMPOUND:] synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-76-6 "CAS Registry Number" xref: KEGG COMPOUND:C08259 "KEGG COMPOUND" is_a: CHEBI:23451 [Term] id: CHEBI:23450 name: cyclitol phosphates is_a: CHEBI:23451 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:24846 name: inositol phosphates is_a: CHEBI:23450 [Term] id: CHEBI:25448 name: myo-inositol phosphates is_a: CHEBI:24846 [Term] id: CHEBI:25444 name: myo-inositol cyclic phosphates is_a: CHEBI:25448 [Term] id: CHEBI:18426 name: 1D-myo-inositol 1,2-cyclic phosphate alt_id: CHEBI:4274 alt_id: CHEBI:11358 alt_id: CHEBI:11221 alt_id: CHEBI:19186 alt_id: CHEBI:12891 synonym: "1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2-cyclic phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H]2OP(O)(=O)O[C@@H]2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:43119-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C04299 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25444 [Term] id: CHEBI:25446 name: myo-inositol monophosphates is_a: CHEBI:25448 [Term] id: CHEBI:18169 name: 1D-myo-inositol 3-phosphate alt_id: CHEBI:11365 alt_id: CHEBI:19196 alt_id: CHEBI:814 synonym: "1L-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 3-phosphate" RELATED [ChemIDplus:] synonym: "Myoinositol 3-phosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-monophosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:2622083 "Beilstein Registry Number" xref: ChemIDplus:2831-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C04006 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:18384 name: 1D-myo-inositol 4-phosphate alt_id: CHEBI:19198 alt_id: CHEBI:10602 alt_id: CHEBI:11355 synonym: "1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 4-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:46495-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03546 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:37493 name: myo-inositol 5-phosphate alt_id: CHEBI:6333 alt_id: CHEBI:28019 alt_id: CHEBI:19199 alt_id: CHEBI:4279 alt_id: CHEBI:21365 synonym: "L-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-myo-Inositol 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:2622081 "Beilstein Registry Number" xref: KEGG COMPOUND:C06155 "KEGG COMPOUND" xref: KEGG COMPOUND:C06154 "KEGG COMPOUND" is_a: CHEBI:25446 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:18297 name: 1D-myo-inositol 1-phosphate alt_id: CHEBI:19207 alt_id: CHEBI:11220 alt_id: CHEBI:818 alt_id: CHEBI:11354 alt_id: CHEBI:12895 alt_id: CHEBI:12828 synonym: "1D-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol 1-phosphate" RELATED [ChemIDplus:] synonym: "Myoinositol 1-phosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 1-monophosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:15421-51-9 "CAS Registry Number" xref: Beilstein:2056776 "Beilstein Registry Number" xref: KEGG COMPOUND:C01177 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25446 [Term] id: CHEBI:18087 name: myo-inositol polyphosphates alt_id: CHEBI:12833 alt_id: CHEBI:10604 synonym: "myo-Inositol polyphosphate" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C11525 "KEGG COMPOUND" is_a: CHEBI:25448 [Term] id: CHEBI:25443 name: myo-inositol bisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:18225 name: myo-inositol 1,3-bisphosphate alt_id: CHEBI:19191 alt_id: CHEBI:12893 alt_id: CHEBI:4275 alt_id: CHEBI:43416 synonym: "myo-inositol 1,3-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-myo-inositol 1,3-bisphosphate" RELATED [IntEnz:] synonym: "1D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER" RELATED [MSDchem:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-/f/h11-12,14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:103597-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C04062 "KEGG COMPOUND" xref: MSDchem:ITP "MSDchem" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25443 [Term] id: CHEBI:17816 name: 1D-myo-inositol 1,4-bisphosphate alt_id: CHEBI:812 alt_id: CHEBI:12827 alt_id: CHEBI:11353 alt_id: CHEBI:39760 alt_id: CHEBI:19193 synonym: "1D-myo-inositol 1,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-MYO-INOSITOL-1,4-BISPHOSPHATE" RELATED [MSDchem:] synonym: "myo-inositol 1,4-bisphosphate" RELATED [ChEBI:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] xref: Beilstein:3628157 "Beilstein Registry Number" xref: KEGG COMPOUND:47055-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01220 "KEGG COMPOUND" xref: MSDchem:2IP "MSDchem" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25443 [Term] id: CHEBI:28858 name: 1D-myo-inositol 3,4-bisphosphate alt_id: CHEBI:19195 alt_id: CHEBI:4277 synonym: "1L-myo-inositol 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 3,4-bisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 3,4-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04063 "KEGG COMPOUND" is_a: CHEBI:25443 [Term] id: CHEBI:18156 name: 1D-myo-inositol 4,5-bisphosphate alt_id: CHEBI:19197 alt_id: CHEBI:43579 alt_id: CHEBI:4278 alt_id: CHEBI:12896 synonym: "1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "D-MYO-INOSITOL-4,5-BISPHOSPHATE" RELATED [MSDchem:] synonym: "D-myo-Inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-inositol 4,5-bisphosphate" RELATED [IntEnz:] synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h11-12,14-15H" RELATED InChI [ChEBI:] xref: Beilstein:3223160 "Beilstein Registry Number" xref: MSDchem:IP2 "MSDchem" xref: KEGG COMPOUND:C04064 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25443 [Term] id: CHEBI:25450 name: myo-inositol trisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:18228 name: 1D-myo-inositol 1,3,4-trisphosphate alt_id: CHEBI:43378 alt_id: CHEBI:810 alt_id: CHEBI:19190 alt_id: CHEBI:11352 synonym: "1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL" RELATED [MSDchem:] synonym: "1D-myo-Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,3,4-trisphosphate" EXACT [ChEBI:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] xref: MSDchem:I3S "MSDchem" xref: KEGG COMPOUND:C01243 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25450 [Term] id: CHEBI:16595 name: 1D-myo-inositol 1,4,5-trisphosphate alt_id: CHEBI:12892 alt_id: CHEBI:19192 alt_id: CHEBI:12894 alt_id: CHEBI:4276 alt_id: CHEBI:43249 alt_id: CHEBI:11363 synonym: "1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4,5-trisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,4,5-trisphosphate" RELATED [KEGG COMPOUND:] synonym: "Ins(1,4,5)P3" RELATED [KEGG COMPOUND:] synonym: "D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE" RELATED [MSDchem:] synonym: "C6H15O15P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] xref: Beilstein:3658346 "Beilstein Registry Number" xref: KEGG COMPOUND:88269-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C01245 "KEGG COMPOUND" xref: MSDchem:I3P "MSDchem" is_a: CHEBI:25450 [Term] id: CHEBI:46647 name: myo-inositol 1,3,5-trisphosphate synonym: "myo-inositol 1,3,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ins(1,3,5)P3" RELATED [ChEBI:] synonym: "inositol-(1,3,5)-triphosphate" RELATED [ChEBI:] synonym: "C6H15O15P3" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-/f/h10-11,13-14,16-17H" RELATED InChI [ChEBI:] xref: Beilstein:7553509 "Beilstein Registry Number" is_a: CHEBI:25450 [Term] id: CHEBI:25449 name: myo-inositol tetrakisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:16783 name: 1D-myo-inositol 1,3,4,5-tetrakisphosphate alt_id: CHEBI:11350 alt_id: CHEBI:11360 alt_id: CHEBI:808 alt_id: CHEBI:19188 synonym: "1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4,5-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate" EXACT [ChEBI:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] xref: Beilstein:4342568 "Beilstein Registry Number" xref: KEGG COMPOUND:C01272 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25449 [Term] id: CHEBI:16155 name: myo-inositol 1,3,4,6-tetrakisphosphate alt_id: CHEBI:19189 alt_id: CHEBI:11351 alt_id: CHEBI:809 alt_id: CHEBI:11361 synonym: "myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "Inositol-1,3,4,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "Ins-1,3,4,6-P4" RELATED [ChemIDplus:] synonym: "myo-Inositol-1,3,4,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,3,4,6-tetrakisphosphate" RELATED [IntEnz:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] xref: ChemIDplus:110298-84-5 "CAS Registry Number" xref: Beilstein:6992533 "Beilstein Registry Number" xref: KEGG COMPOUND:C04477 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25449 [Term] id: CHEBI:15844 name: 1D-myo-inositol 3,4,5,6-tetrakisphosphate alt_id: CHEBI:19194 alt_id: CHEBI:813 alt_id: CHEBI:11364 synonym: "1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol-3,4,5,6-tetraphosphate" RELATED [ChemIDplus:] synonym: "Ins-3,4,5,6-P4" RELATED [ChemIDplus:] synonym: "myo-Inositol-3,4,5,6-tetrakisphosphate" RELATED [ChemIDplus:] synonym: "1D-myo-Inositol 3,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 3,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] xref: ChemIDplus:112791-61-4 "CAS Registry Number" xref: Beilstein:5466782 "Beilstein Registry Number" xref: KEGG COMPOUND:C04520 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25449 [Term] id: CHEBI:16067 name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate alt_id: CHEBI:811 alt_id: CHEBI:11362 synonym: "1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,4,5,6-tetrakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H16O18P4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1/f/h9-10,12-13,15-16,18-19H" RELATED InChI [ChEBI:] xref: Beilstein:3116166 "Beilstein Registry Number" xref: KEGG COMPOUND:C11555 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25449 [Term] id: CHEBI:25445 name: myo-inositol hexakisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:17401 name: myo-inositol hexakisphosphate alt_id: CHEBI:11366 alt_id: CHEBI:12832 alt_id: CHEBI:10603 alt_id: CHEBI:19200 alt_id: CHEBI:12829 synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Phytate" RELATED [KEGG COMPOUND:] synonym: "Phytic acid" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG COMPOUND:] synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" RELATED [ChEBI:] synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H18O24P6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01204 "KEGG COMPOUND" is_a: CHEBI:25445 [Term] id: CHEBI:623 name: 1-diphospho-myo-inositol pentakisphosphate is_a: CHEBI:25445 [Term] id: CHEBI:25447 name: myo-inositol pentakisphosphates is_a: CHEBI:18087 [Term] id: CHEBI:18345 name: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate alt_id: CHEBI:5930 alt_id: CHEBI:11368 alt_id: CHEBI:11356 alt_id: CHEBI:19184 alt_id: CHEBI:47494 synonym: "1D-myo-inositol 1,2,3,4,5-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "1L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,2,3,4,5-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "1D-myo-inositol 1,2,3,4,5-pentakisphosphate" EXACT [IntEnz:] synonym: "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" RELATED [MSDchem:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] xref: Beilstein:10136265 "Beilstein Registry Number" xref: Beilstein:7792696 "Beilstein Registry Number" xref: Beilstein:9534449 "Beilstein Registry Number" xref: KEGG COMPOUND:C04579 "KEGG COMPOUND" xref: MSDchem:IP5 "MSDchem" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:16507 name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate alt_id: CHEBI:12890 alt_id: CHEBI:19185 alt_id: CHEBI:11357 alt_id: CHEBI:4273 synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol 1,2,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] xref: Beilstein:10136263 "Beilstein Registry Number" xref: Beilstein:7792694 "Beilstein Registry Number" xref: Beilstein:9534448 "Beilstein Registry Number" xref: KEGG COMPOUND:20298-95-7 "CAS Registry Number" xref: KEGG COMPOUND:C04563 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:16322 name: myo-inositol 1,3,4,5,6-pentakisphosphate alt_id: CHEBI:11367 alt_id: CHEBI:11359 alt_id: CHEBI:19187 alt_id: CHEBI:807 synonym: "myo-inositol 1,3,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-inositol 1,3,4,5,6-pentakisphosphate" RELATED [IntEnz:] synonym: "1D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "Inositol 1,3,4,5,6-pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "C6H17O21P5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] xref: Beilstein:2495585 "Beilstein Registry Number" xref: KEGG COMPOUND:C01284 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:11369 name: 1L-myo-inositol 1,2,3,4,6-pentakisphosphate synonym: "1L-myo-inositol 1,2,3,4,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] xref: Beilstein:7742493 "Beilstein Registry Number" xref: Beilstein:9175136 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:30164 name: 5-diphospho-1D-myo-inositol pentakisphosphate alt_id: CHEBI:12124 alt_id: CHEBI:2119 synonym: "(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "5-diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate" RELATED [IntEnz:] synonym: "5-Diphosphoinositol pentakisphosphate" RELATED [KEGG COMPOUND:] synonym: "5-PP-InsP5" RELATED [KEGG COMPOUND:] synonym: "C6H19O27P7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" RELATED InChI [ChEBI:] xref: Beilstein:7970481 "Beilstein Registry Number" xref: KEGG COMPOUND:C11526 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:25447 [Term] id: CHEBI:48405 name: 1D-myo-inositol 1,2,3,5,6-pentakisphosphate alt_id: CHEBI:48348 alt_id: CHEBI:47139 synonym: "(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" RELATED [IUPAC:] synonym: "1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17O21P5" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1/f/h8-9,11-12,14-15,17-18,20-21H" RELATED InChI [ChEBI:] xref: Beilstein:10136262 "Beilstein Registry Number" xref: Beilstein:7742492 "Beilstein Registry Number" xref: MSDchem:5IP "MSDchem" is_a: CHEBI:25447 relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:26613 name: scyllo-inositol phosphates is_a: CHEBI:24846 [Term] id: CHEBI:17928 name: 1-amino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:11250 alt_id: CHEBI:19022 alt_id: CHEBI:607 synonym: "1-amino-1-deoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "1-Amino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H14NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-/f/h12-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01283 "KEGG COMPOUND" is_a: CHEBI:26613 [Term] id: CHEBI:16143 name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:626 alt_id: CHEBI:11258 alt_id: CHEBI:11257 alt_id: CHEBI:19043 synonym: "(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:] synonym: "N-Amidino-scyllo-inosamine 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [IntEnz:] synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:] synonym: "C7H17N3O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p+1/t1-,2-,3+,4+,5-,6-/fC7H17N3O8P/h10,15-16H,8-9H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01294 "KEGG COMPOUND" is_a: CHEBI:26613 [Term] id: CHEBI:27695 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate alt_id: CHEBI:805 alt_id: CHEBI:19181 synonym: "(1R,2S,3S,4R,5S,6R)-2-amino-4-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1/f/h9,11,15-16H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04812 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:26613 [Term] id: CHEBI:28399 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate alt_id: CHEBI:19182 alt_id: CHEBI:806 synonym: "(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H17N4O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11,15-16H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04813 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:26613 [Term] id: CHEBI:1088 name: 2-deoxystreptamine 4-phosphate relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:17265 name: O-1,4-alpha-L-dihydrostreptosylstreptidine 6-phosphate alt_id: CHEBI:21930 alt_id: CHEBI:7664 alt_id: CHEBI:12703 relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:26613 [Term] id: CHEBI:9278 name: streptamine 4-phosphate relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:9279 name: streptamine 5-phosphate relationship: has_functional_parent CHEBI:27955 is_a: CHEBI:26613 [Term] id: CHEBI:17913 name: streptidine 6-phosphate alt_id: CHEBI:26782 alt_id: CHEBI:15118 alt_id: CHEBI:9282 alt_id: CHEBI:9281 synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11,13-14,18-19H,10,12H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:27405 is_a: CHEBI:26613 [Term] id: CHEBI:24848 name: inositols def: "Cyclohexane-1,2,3,4,5,6-hexols." [] synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI:] synonym: "inositol" RELATED [IUBMB:] synonym: "inositols" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)C(O)C(O)C(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" RELATED InChI [ChEBI:] is_a: CHEBI:23451 is_a: CHEBI:37206 [Term] id: CHEBI:22357 name: allo-inositol synonym: "(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4/5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "allo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" RELATED InChI [ChEBI:] xref: ChemIDplus:643-10-7 "CAS Registry Number" is_a: CHEBI:24848 [Term] id: CHEBI:23098 name: chiro-inositols synonym: "chiro-inositol" RELATED [ChEBI:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:27372 name: 1D-chiro-inositol alt_id: CHEBI:19183 alt_id: CHEBI:4200 synonym: "(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "1D-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Inositol" RELATED [KEGG COMPOUND:] synonym: "D-Inositol" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06150 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27374 is_a: CHEBI:23098 [Term] id: CHEBI:18173 name: 1D-5-O-methyl-chiro-inositol alt_id: CHEBI:2133 alt_id: CHEBI:20634 synonym: "(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol" RELATED [IUPAC:] synonym: "1D-2-O-methyl-chiro-inositol" RELATED [ChEBI:] synonym: "1D-5-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:27372 [Term] id: CHEBI:28548 name: D-pinitol alt_id: CHEBI:12182 alt_id: CHEBI:8218 alt_id: CHEBI:26135 synonym: "(+)-pinitol" RELATED [ChemIDplus:] synonym: "(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "5D-5-O-Methyl-chiro-inositol" RELATED [KEGG COMPOUND:] synonym: "D-(+)-pinitol" RELATED [ChemIDplus:] synonym: "D-Pinitol" EXACT [KEGG COMPOUND:] synonym: "Pinit" RELATED [ChemIDplus:] synonym: "5D-5-O-methyl-chiro-inositol" RELATED [IntEnz:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2043789 "Beilstein Registry Number" xref: Beilstein:4291950 "Beilstein Registry Number" xref: KEGG COMPOUND:C03844 "KEGG COMPOUND" xref: KEGG COMPOUND:10284-63-6 "CAS Registry Number" xref: ChemIDplus:10284-63-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:27372 is_a: CHEBI:37208 relationship: is_enantiomer_of CHEBI:37209 is_a: CHEBI:23366 [Term] id: CHEBI:30449 name: validamine synonym: "(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol" RELATED [IUPAC:] synonym: "1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol" RELATED [ChemIDplus:] synonym: "1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4" RELATED FORMULA [ChEBI:] synonym: "COC[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h4-8,10-12H,2-3,9H2,1H3/t4-,5+,6-,7+,8+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2205586 "Beilstein Registry Number" xref: ChemIDplus:32780-32-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:27372 [Term] id: CHEBI:27374 name: 1L-chiro-inositol alt_id: CHEBI:6254 alt_id: CHEBI:19206 synonym: "(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "1L-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Inositol" RELATED [KEGG COMPOUND:] synonym: "L-Inositol" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:551-72-4 "CAS Registry Number" xref: KEGG COMPOUND:C06151 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27372 is_a: CHEBI:23098 [Term] id: CHEBI:23311 name: cis-inositol synonym: "(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4,5,6/0-cyclohexanetetrol" RELATED [IUPAC:] synonym: "cis-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+" RELATED InChI [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:23927 name: epi-inositol synonym: "(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,4,5/6-cyclohexanehexol" RELATED [IUPAC:] synonym: "epi-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+" RELATED InChI [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:27987 name: muco-inositol alt_id: CHEBI:10600 alt_id: CHEBI:25421 synonym: "(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,4,5/3,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "muco-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "muco-Inositol" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] xref: ChemIDplus:488-55-1 "CAS Registry Number" xref: KEGG COMPOUND:488-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C06152 "KEGG COMPOUND" is_a: CHEBI:24848 [Term] id: CHEBI:17268 name: myo-inositol alt_id: CHEBI:10601 alt_id: CHEBI:43559 alt_id: CHEBI:25451 alt_id: CHEBI:12826 alt_id: CHEBI:12831 synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3,5/4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" RELATED [ChemIDplus:] synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "1L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Bios I" RELATED [KEGG COMPOUND:] synonym: "Cyclohexitol" RELATED [KEGG COMPOUND:] synonym: "D-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Dambose" RELATED [KEGG COMPOUND:] synonym: "Inositol" RELATED [KEGG COMPOUND:] synonym: "L-myo-Inositol" RELATED [KEGG COMPOUND:] synonym: "Meat sugar" RELATED [KEGG COMPOUND:] synonym: "meso-Inositol" RELATED [KEGG COMPOUND:] synonym: "myo-Inositol" EXACT [KEGG COMPOUND:] synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" RELATED [MSDchem:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] xref: Beilstein:1907329 "Beilstein Registry Number" xref: Gmelin:82918 "Gmelin Registry Number" xref: ChemIDplus:87-89-8 "CAS Registry Number" xref: KEGG COMPOUND:87-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C00137 "KEGG COMPOUND" xref: MSDchem:INS "MSDchem" xref: NIST Chemistry WebBook:87-89-8 "CAS Registry Number" is_a: CHEBI:24848 [Term] id: CHEBI:15711 name: indole-3-acetyl-myo-inositol alt_id: CHEBI:14450 alt_id: CHEBI:5908 alt_id: CHEBI:19425 relationship: has_functional_parent CHEBI:17268 is_a: CHEBI:24828 [Term] id: CHEBI:31699 name: myo-inositol hexanicotinate synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Inositol hexanicotinate" RELATED [KEGG COMPOUND:] synonym: "Inositol niacinate" RELATED [KEGG COMPOUND:] synonym: "C42H30N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(O[C@@H]1[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C3=CC=CN=C3)[C@@H](OC(=O)C4=CC=CN=C4)[C@H](OC(=O)C5=CC=CN=C5)[C@@H]1OC(=O)C6=CC=CN=C6)C7=CC=CN=C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-" RELATED InChI [ChEBI:] xref: Beilstein:471092 "Beilstein Registry Number" xref: KEGG COMPOUND:6556-11-2 "CAS Registry Number" xref: Beilstein:77649 "Beilstein Registry Number" xref: KEGG COMPOUND:C13283 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:33064 [Term] id: CHEBI:17505 name: alpha-D-galactosyl-(1->3)-1D-myo-inositol alt_id: CHEBI:11204 alt_id: CHEBI:689 alt_id: CHEBI:11212 alt_id: CHEBI:18983 alt_id: CHEBI:11203 alt_id: CHEBI:11213 synonym: "alpha-D-galactosyl-(1->3)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-O-alpha-D-Galactosyl-D-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1-alpha-D-Galactosyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Galactinol" RELATED [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01235 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:25270 name: methyl myo-inositols synonym: "methyl-myo-inositol" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:17268 [Term] id: CHEBI:18427 name: 1D-1-O-methyl-myo-inositol alt_id: CHEBI:18985 alt_id: CHEBI:11345 alt_id: CHEBI:656 synonym: "(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "(-)-bornesitol" RELATED [IUPAC:] synonym: "1D-1-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-bornesitol" RELATED [IUPAC:] synonym: "bornesitol" RELATED [IUBMB:] synonym: "1-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "1D-1-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03659 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:28310 name: 1D-3-O-methyl-myo-inositol alt_id: CHEBI:1614 alt_id: CHEBI:19949 alt_id: CHEBI:11348 synonym: "(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-3-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-3-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "3-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03660 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:18266 name: 1D-4-O-methyl-myo-inositol alt_id: CHEBI:11349 alt_id: CHEBI:1918 alt_id: CHEBI:20301 synonym: "(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-4-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-4-O-methyl-myo-inositol" EXACT [IntEnz:] synonym: "1D-4-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "4-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06352 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:15975 name: 1D-5-O-methyl-myo-inositol alt_id: CHEBI:20535 alt_id: CHEBI:2107 alt_id: CHEBI:12096 synonym: "(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-5-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-5-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "5-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "Sequoyitol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:523-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C03365 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:28762 name: 1D-6-O-methyl-myo-inositol alt_id: CHEBI:2221 alt_id: CHEBI:20688 synonym: "(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1D-6-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:] synonym: "6-O-Methyl-myo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06353 "KEGG COMPOUND" is_a: CHEBI:25270 [Term] id: CHEBI:25492 name: neo-inositol synonym: "(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,2,3/4,5,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "neo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-" RELATED InChI [ChEBI:] is_a: CHEBI:24848 [Term] id: CHEBI:10642 name: scyllo-inositol synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC:] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC:] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cocositol" RELATED [NIST Chemistry WebBook:] synonym: "Quercinitol" RELATED [ChemIDplus:] synonym: "Scyllitol" RELATED [ChemIDplus:] synonym: "scyllo-Inositol" EXACT [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] xref: Beilstein:2206312 "Beilstein Registry Number" xref: ChemIDplus:488-59-5 "CAS Registry Number" xref: KEGG COMPOUND:488-59-5 "CAS Registry Number" xref: NIST Chemistry WebBook:488-59-5 "CAS Registry Number" xref: Gmelin:561300 "Gmelin Registry Number" xref: KEGG COMPOUND:C06153 "KEGG COMPOUND" is_a: CHEBI:24848 [Term] id: CHEBI:16181 name: 1-amino-1-deoxy-scyllo-inositol alt_id: CHEBI:19021 alt_id: CHEBI:606 alt_id: CHEBI:11248 alt_id: CHEBI:11249 synonym: "(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1-amino-1-deoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Amino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "scyllo-Inosamine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01214 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:17110 name: 1-guanidino-1-deoxy-scyllo-inositol alt_id: CHEBI:625 alt_id: CHEBI:11256 alt_id: CHEBI:19042 synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carbamimidamido-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-carbamimidoylamino-1-deoxy-scyllo-inositol" RELATED [ChEBI:] synonym: "1-Guanidino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [IntEnz:] synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [ChEBI:] synonym: "C7H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-/f/h8,10H,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04280 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:17845 name: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol alt_id: CHEBI:803 alt_id: CHEBI:11346 alt_id: CHEBI:19179 synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" RELATED [ChEBI:] synonym: "1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [KEGG COMPOUND:] synonym: "1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol" EXACT [ChEBI:] synonym: "C7H13N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1/f/h8,10H,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:17156 name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol alt_id: CHEBI:11347 alt_id: CHEBI:19180 alt_id: CHEBI:804 synonym: "1-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol" RELATED [IntEnz:] synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1/f/h9,11H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01298 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:27955 name: streptamine alt_id: CHEBI:26779 alt_id: CHEBI:9277 synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "Streptamine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-52-8 "CAS Registry Number" xref: KEGG COMPOUND:C01854 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:28295 name: 2-deoxystreptamine alt_id: CHEBI:41702 alt_id: CHEBI:19570 alt_id: CHEBI:1087 synonym: "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxystreptamine" EXACT [KEGG COMPOUND:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] xref: ChemIDplus:2037-48-1 "CAS Registry Number" xref: Beilstein:2802188 "Beilstein Registry Number" xref: KEGG COMPOUND:2037-48-1 "CAS Registry Number" xref: KEGG COMPOUND:C02627 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:16844 name: N(3')-acetyl-2-deoxystreptamine antibiotic alt_id: CHEBI:12638 alt_id: CHEBI:7376 alt_id: CHEBI:21824 synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic" EXACT [IntEnz:] synonym: "N3'-Acetyl-2-deoxystreptamine antibiotic" RELATED [KEGG COMPOUND:] synonym: "C8H14N2O4R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1C[C@@H](N)[C@H](O[*])[C@@H](O)[C@@H]1O[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C04504 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27955 [Term] id: CHEBI:17811 name: 2,4,6/3,5-pentahydroxycyclohexanone alt_id: CHEBI:19339 alt_id: CHEBI:11435 alt_id: CHEBI:900 synonym: "2,4,6/3,5-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-inosose" RELATED [ChEBI:] synonym: "2,4,6/3,5-Pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "2-Inosose" RELATED [KEGG COMPOUND:] synonym: "scyllo-Inosose" RELATED [KEGG COMPOUND:] synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:488-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C00691 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 is_a: CHEBI:25881 [Term] id: CHEBI:27405 name: streptidine alt_id: CHEBI:26781 alt_id: CHEBI:9280 synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus:] synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI:] synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI:] synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus:] synonym: "Streptidine" EXACT [KEGG COMPOUND:] synonym: "C8H18N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:85-17-6 "CAS Registry Number" xref: KEGG COMPOUND:C00837 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:10642 [Term] id: CHEBI:28248 name: 2-deoxystreptidine alt_id: CHEBI:19571 alt_id: CHEBI:1091 synonym: "1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxystreptidine" EXACT [KEGG COMPOUND:] synonym: "C8H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@H]1C[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-/f/h9,11,13-14H,10,12H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02628 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27405 [Term] id: CHEBI:50135 name: cyclitol nicotinates synonym: "cyclitol nicotinate" RELATED [ChEBI:] is_a: CHEBI:23451 [Term] id: CHEBI:50134 name: inositol nicotinates synonym: "inositol nicotinate" RELATED [ChEBI:] is_a: CHEBI:50135 [Term] id: CHEBI:33064 name: inositol hexanicotinate synonym: "cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanicotinoyl inositol" RELATED [ChemIDplus:] synonym: "inositol niacinate" RELATED [ChemIDplus:] synonym: "C42H30N6O12" RELATED FORMULA [ChEBI:] synonym: "O=C(OC1C(OC(=O)C2=CC=CN=C2)C(OC(=O)C3=CC=CN=C3)C(OC(=O)C4=CC=CN=C4)C(OC(=O)C5=CC=CN=C5)C1OC(=O)C6=CC=CN=C6)C7=CC=CN=C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H" RELATED InChI [ChEBI:] xref: Beilstein:471091 "Beilstein Registry Number" xref: ChemIDplus:6556-11-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:50134 [Term] id: CHEBI:18059 name: lipids alt_id: CHEBI:25054 alt_id: CHEBI:6486 alt_id: CHEBI:14517 def: "A loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] synonym: "lipids" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipid" RELATED [KEGG COMPOUND:] synonym: "lipid" RELATED [IntEnz:] xref: KEGG COMPOUND:C01356 "KEGG COMPOUND" is_a: CHEBI:33243 [Term] id: CHEBI:36568 name: phosphonolipids is_a: CHEBI:18059 [Term] id: CHEBI:36695 name: phosphonosphingolipids is_a: CHEBI:36568 is_a: CHEBI:26739 [Term] id: CHEBI:36494 name: ceramide 2-aminoethylphosphonates alt_id: CHEBI:23068 alt_id: CHEBI:3549 is_a: CHEBI:36695 relationship: has_functional_parent CHEBI:15573 [Term] id: CHEBI:36495 name: ceramide 1-phosphonates is_a: CHEBI:17761 is_a: CHEBI:36695 [Term] id: CHEBI:23069 name: ceramide 2-(methylamino)ethylphosphonates relationship: has_functional_parent CHEBI:15573 is_a: CHEBI:36495 [Term] id: CHEBI:29348 name: fatty amides alt_id: CHEBI:38838 alt_id: CHEBI:35749 alt_id: CHEBI:2572 alt_id: CHEBI:22330 alt_id: CHEBI:13247 alt_id: CHEBI:22310 is_a: CHEBI:18059 is_a: CHEBI:29347 [Term] id: CHEBI:46931 name: capsaicinoids def: "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers." [] is_a: CHEBI:29348 is_a: CHEBI:26619 [Term] id: CHEBI:3374 name: capsaicin synonym: "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "Capsaicin" EXACT [KEGG COMPOUND:] synonym: "Isodecenoic acid vanillylamide" RELATED [ChemIDplus:] synonym: "Zostrix" RELATED [KEGG DRUG:] synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" RELATED [ChemIDplus:] synonym: "C18H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:2816484 "Beilstein Registry Number" xref: ChemIDplus:404-86-4 "CAS Registry Number" xref: KEGG COMPOUND:404-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C06866 "KEGG COMPOUND" xref: KEGG DRUG:D00250 "KEGG DRUG" is_a: CHEBI:35481 is_a: CHEBI:46931 is_a: CHEBI:38634 [Term] id: CHEBI:46932 name: dihydrocapsaicin synonym: "6,7-Dihydrocapsaicin" RELATED [ChemIDplus:] synonym: "8-methyl-N-vanillylnonanamide" RELATED [ChemIDplus:] synonym: "N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29NO3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:19408-84-5 "CAS Registry Number" xref: Beilstein:2815150 "Beilstein Registry Number" is_a: CHEBI:46931 [Term] id: CHEBI:46936 name: nonivamide synonym: "N-(4-hydroxy-3-methoxybenzyl)nonanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxymethoxybenzyl pelargonamide" RELATED [ChemIDplus:] synonym: "N-Nonanoyl vanillylamide" RELATED [ChemIDplus:] synonym: "N-Vanillylnonamide" RELATED [ChemIDplus:] synonym: "N-Vanillylpelargonamide" RELATED [ChemIDplus:] synonym: "Pelargonyl vanillylamide" RELATED [ChemIDplus:] synonym: "Pseudocapsaicin" RELATED [ChemIDplus:] synonym: "Vanillyl-N-nonylamide" RELATED [ChemIDplus:] synonym: "C17H27NO3" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:2144300 "Beilstein Registry Number" xref: ChemIDplus:2444-46-4 "CAS Registry Number" is_a: CHEBI:46931 [Term] id: CHEBI:43778 name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide is_a: CHEBI:22950 is_a: CHEBI:29348 [Term] id: CHEBI:43199 name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide is_a: CHEBI:22950 is_a: CHEBI:29348 [Term] id: CHEBI:44534 name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide is_a: CHEBI:29348 is_a: CHEBI:22950 relationship: has_functional_parent CHEBI:30653 [Term] id: CHEBI:38833 name: decanamide synonym: "n-decanamide" RELATED [NIST Chemistry WebBook:] synonym: "capramide" RELATED [NIST Chemistry WebBook:] synonym: "decan-1-amide" RELATED [ChemIDplus:] synonym: "decanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "decanoic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "decylamide" RELATED [NIST Chemistry WebBook:] synonym: "C10H21NO" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2319-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:2319-29-1 "CAS Registry Number" xref: Gmelin:794490 "Gmelin Registry Number" xref: Beilstein:906917 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:29348 [Term] id: CHEBI:32350 name: n-decanohydroxamic acid synonym: "N-hydroxydecanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Decanohydroxamic acid" RELATED [KEGG COMPOUND:] synonym: "caprinohydroxamic acid" RELATED [ChemIDplus:] synonym: "n-Decanohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "C10H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1705337 "Beilstein Registry Number" xref: ChemIDplus:2259-85-0 "CAS Registry Number" xref: KEGG COMPOUND:2259-85-0 "CAS Registry Number" xref: Gmelin:563985 "Gmelin Registry Number" xref: KEGG COMPOUND:C12889 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38833 is_a: CHEBI:24650 [Term] id: CHEBI:15860 name: N-methylhexanamide alt_id: CHEBI:21767 alt_id: CHEBI:7316 alt_id: CHEBI:12519 synonym: "N-methylcaproamide" RELATED [ChEBI:] synonym: "N-methylhexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylhexanamide" EXACT [KEGG COMPOUND:] synonym: "N-methylhexanamide" EXACT [IntEnz:] synonym: "C7H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02722 "KEGG COMPOUND" is_a: CHEBI:29348 [Term] id: CHEBI:22965 name: butanamides is_a: CHEBI:29348 [Term] id: CHEBI:28598 name: (-)-(2R,3R)-2,3-dihydroxybutanamide alt_id: CHEBI:132 alt_id: CHEBI:18485 is_a: CHEBI:22965 [Term] id: CHEBI:22964 name: butanamide is_a: CHEBI:22965 [Term] id: CHEBI:18062 name: 4-guanidinobutanamide alt_id: CHEBI:11990 alt_id: CHEBI:1833 alt_id: CHEBI:20371 synonym: "4-(carbamimidamido)butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutyramide" RELATED [ChemIDplus:] synonym: "Tiformin" RELATED [ChemIDplus:] synonym: "4-guanidinobutanamide" EXACT [IntEnz:] synonym: "4-Guanidinobutanamide" EXACT [KEGG COMPOUND:] synonym: "4-guanidobutanamide" RELATED [ChEBI:] synonym: "C5H12N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:4210-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C03078 "KEGG COMPOUND" is_a: CHEBI:24436 is_a: CHEBI:22965 [Term] id: CHEBI:44612 name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide is_a: CHEBI:29348 is_a: CHEBI:38275 [Term] id: CHEBI:18120 name: 5-aminopentanamide alt_id: CHEBI:20548 alt_id: CHEBI:12110 alt_id: CHEBI:2036 synonym: "5-aminopentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminovaleramide" RELATED [ChEBI:] synonym: "5-aminovaleric acid amide" RELATED [ChEBI:] synonym: "5-aminopentanamide" EXACT [IntEnz:] synonym: "5-Aminopentanamide" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)" RELATED InChI [ChEBI:] xref: Beilstein:13023-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C00990 "KEGG COMPOUND" is_a: CHEBI:29348 [Term] id: CHEBI:46895 name: lipopeptides def: "Compounds consisting of a peptide with attached lipids." [] synonym: "LP" RELATED [ChEBI:] synonym: "lipopeptide" RELATED [ChEBI:] is_a: CHEBI:16670 is_a: CHEBI:18059 [Term] id: CHEBI:46896 name: diacyl lipopeptides synonym: "diacyl lipopeptide" RELATED [ChEBI:] synonym: "diacylated lipopeptide" RELATED [ChEBI:] synonym: "diacylated lipopeptides" RELATED [ChEBI:] is_a: CHEBI:46895 [Term] id: CHEBI:46889 name: S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" RELATED [IUPAC:] synonym: "Pam2CSK4" RELATED [ChEBI:] synonym: "S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine" RELATED [ChEBI:] synonym: "C65H126N10O12S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1/f/h71-75,84H" RELATED InChI [ChEBI:] is_a: CHEBI:46896 [Term] id: CHEBI:35366 name: fatty acids alt_id: CHEBI:24024 alt_id: CHEBI:13633 alt_id: CHEBI:4984 def: "Aliphatic monocarboxylic acids derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated." [] synonym: "Fettsaeure" RELATED [ChEBI:] synonym: "Fettsaeuren" RELATED [ChEBI:] synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC:] synonym: "fatty acid" RELATED [IntEnz:] synonym: "Fatty acid" RELATED [KEGG COMPOUND:] synonym: "CHO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00162 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:18059 [Term] id: CHEBI:35744 name: carbocyclic fatty acids is_a: CHEBI:35366 [Term] id: CHEBI:23497 name: cyclopentenyl fatty acids is_a: CHEBI:35744 [Term] id: CHEBI:27939 name: chaulmoogric acid alt_id: CHEBI:3582 alt_id: CHEBI:23088 is_a: CHEBI:23497 [Term] id: CHEBI:26117 name: phytodienoic acids is_a: CHEBI:26208 is_a: CHEBI:23497 [Term] id: CHEBI:15560 name: (15Z)-12-oxophyto-10,15-dienoic acid alt_id: CHEBI:19142 alt_id: CHEBI:19141 alt_id: CHEBI:148 alt_id: CHEBI:10825 synonym: "(15Z)-12-Oxophyto-10,15-dienoate" RELATED [KEGG COMPOUND:] synonym: "12-OPDA" RELATED [KEGG COMPOUND:] synonym: "12-oxophytodienoic acid" RELATED [ChemIDplus:] synonym: "8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid" RELATED [ChemIDplus:] synonym: "8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OPDA" RELATED [ChEBI:] synonym: "(15Z)-12-Oxophyto-10,15-dienoic acid" EXACT [KEGG COMPOUND:] synonym: "12-Oxo-10,15(Z)-phytodienoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S),13(S)-12-Oxo-PDA" RELATED [KEGG COMPOUND:] synonym: "(15Z)-12-oxophyto-10,15-dienoic acid" EXACT [IntEnz:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:4354678 "Beilstein Registry Number" xref: ChemIDplus:67204-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C01226 "KEGG COMPOUND" is_a: CHEBI:26117 [Term] id: CHEBI:23501 name: cyclopropenyl fatty acids is_a: CHEBI:35744 [Term] id: CHEBI:26757 name: sterculynic acid is_a: CHEBI:23501 is_a: CHEBI:25635 [Term] id: CHEBI:9261 name: sterculic acid is_a: CHEBI:23501 relationship: has_functional_parent CHEBI:36021 [Term] id: CHEBI:6673 name: malvalic acid synonym: "2-octyl-1-cyclopropene-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "7-(2-octylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,9-methylene-8Z-heptadecenoic acid" RELATED [LIPID MAPS:] synonym: "Malvalic acid" EXACT [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC1=C(CCCCCCC(O)=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:503-05-9 "CAS Registry Number" xref: KEGG COMPOUND:503-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C08321 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01140002 "LIPID MAPS instance" is_a: CHEBI:23501 is_a: CHEBI:15904 [Term] id: CHEBI:34811 name: lactobacillic acid is_a: CHEBI:35744 [Term] id: CHEBI:32499 name: amineptine synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amineptin" RELATED [ChemIDplus:] synonym: "amineptine" RELATED INN [ChemIDplus:] synonym: "amineptino" RELATED INN [ChemIDplus:] synonym: "amineptinum" RELATED INN [ChemIDplus:] synonym: "C22H27NO2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CCCCCCNC1C2=C(CCC3=C1C=CC=C3)C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)" RELATED InChI [ChEBI:] xref: Beilstein:2170218 "Beilstein Registry Number" xref: ChemIDplus:57574-09-1 "CAS Registry Number" xref: DrugBank:DB04836 "DrugBank" is_a: CHEBI:36809 relationship: has_parent_hydride CHEBI:35642 is_a: CHEBI:32863 relationship: is_part_of CHEBI:50003 is_a: CHEBI:35744 [Term] id: CHEBI:35748 name: fatty acid esters alt_id: CHEBI:27315 alt_id: CHEBI:35747 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:35366 is_a: CHEBI:18059 [Term] id: CHEBI:35912 name: methyl (Z)-dec-2-ene-4,6,8-triynoate alt_id: CHEBI:18812 alt_id: CHEBI:451 is_a: CHEBI:35914 is_a: CHEBI:35748 [Term] id: CHEBI:27542 name: methyl oleate alt_id: CHEBI:7742 alt_id: CHEBI:25666 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:16196 [Term] id: CHEBI:35914 name: methyl dec-2-ene-4,6,8-triynoate is_a: CHEBI:35748 [Term] id: CHEBI:4366 name: dehydromatricaria ester is_a: CHEBI:35914 [Term] id: CHEBI:16079 name: benzyl 2-methyl-3-oxobutanoate alt_id: CHEBI:22741 alt_id: CHEBI:3052 alt_id: CHEBI:13887 synonym: "benzyl 2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl 2-methyl-3-oxobutanoate" EXACT [KEGG COMPOUND:] synonym: "benzyl 2-methyl-3-oxobutanoate" EXACT [IntEnz:] synonym: "C12H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(C)=O)C(=O)OCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04000 "KEGG COMPOUND" is_a: CHEBI:35748 [Term] id: CHEBI:28707 name: ethyl (R)-3-hydroxybutanoate alt_id: CHEBI:4889 alt_id: CHEBI:23985 synonym: "ethyl (3R)-3-hydroxybutanoate" RELATED [ChEBI:] synonym: "Ethyl (R)-3-hydroxybutanoate" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1721368 "Beilstein Registry Number" xref: KEGG COMPOUND:C03499 "KEGG COMPOUND" is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:17066 [Term] id: CHEBI:22748 name: benzyl 2-methyl-3-hydroxybutanoate is_a: CHEBI:35748 [Term] id: CHEBI:16239 name: benzyl (2R,3S)-3-hydroxy-2-methylbutanoate alt_id: CHEBI:22739 alt_id: CHEBI:13886 alt_id: CHEBI:3050 synonym: "benzyl (2R,3S)-3-hydroxy-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyl (2R,3S)-2-methyl-3-hydroxybutanoic acid" RELATED [IntEnz:] synonym: "Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate" RELATED [KEGG COMPOUND:] synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](C)C(=O)OCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04561 "KEGG COMPOUND" is_a: CHEBI:22748 [Term] id: CHEBI:28769 name: benzyl (2S,3S)-2-methyl-3-hydroxybutanoate alt_id: CHEBI:3051 alt_id: CHEBI:22740 is_a: CHEBI:22748 [Term] id: CHEBI:18119 name: ethyl 3-oxohexanoate alt_id: CHEBI:23988 alt_id: CHEBI:14227 alt_id: CHEBI:4894 synonym: "ethyl 3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 3-oxohexanoate" EXACT [IntEnz:] synonym: "Ethyl 3-oxohexanoate" EXACT [KEGG COMPOUND:] synonym: "Ethyl butyrylacetate" RELATED [KEGG COMPOUND:] synonym: "C8H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3249-68-1 "CAS Registry Number" xref: KEGG COMPOUND:C02975 "KEGG COMPOUND" is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:28422 [Term] id: CHEBI:28444 name: methyl 2-diazo-2-acetamidohexanoate alt_id: CHEBI:25245 alt_id: CHEBI:6850 is_a: CHEBI:35748 [Term] id: CHEBI:23997 name: ethyl 3-hydroxyhexanoate is_a: CHEBI:35748 [Term] id: CHEBI:16641 name: ethyl (R)-3-hydroxyhexanoate alt_id: CHEBI:23986 alt_id: CHEBI:4890 alt_id: CHEBI:14225 synonym: "ethyl (3R)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (R)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "ethyl (R)-3-hydroxyhexanoate" EXACT [IntEnz:] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03864 "KEGG COMPOUND" is_a: CHEBI:23997 [Term] id: CHEBI:16036 name: ethyl (S)-3-hydroxyhexanoate alt_id: CHEBI:4891 alt_id: CHEBI:14226 alt_id: CHEBI:23987 synonym: "ethyl (3S)-3-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl (S)-3-hydroxyhexanoate" EXACT [KEGG COMPOUND:] synonym: "ethyl (S)-3-hydroxyhexanoate" EXACT [IntEnz:] synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](O)CC(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03865 "KEGG COMPOUND" is_a: CHEBI:23997 [Term] id: CHEBI:28366 name: phorbol 13-decanoate 12-tiglate alt_id: CHEBI:26016 alt_id: CHEBI:8118 synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbol caprate, tiglate" RELATED [ChemIDplus:] synonym: "Phorbol 12-tiglate 13-decanoate" RELATED [KEGG COMPOUND:] synonym: "C35H52O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)\\C(C)=C\\C)[C@]4(OC(=O)CCCCCCCCC)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:59086-92-9 "CAS Registry Number" xref: KEGG COMPOUND:59086-92-9 "CAS Registry Number" xref: KEGG COMPOUND:C09157 "KEGG COMPOUND" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:15581 name: methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate alt_id: CHEBI:25244 alt_id: CHEBI:6848 alt_id: CHEBI:14592 synonym: "methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [IntEnz:] synonym: "C17H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04867 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36024 is_a: CHEBI:35748 [Term] id: CHEBI:17598 name: phorbol 12,13-dibutanoate alt_id: CHEBI:8120 alt_id: CHEBI:26015 alt_id: CHEBI:14789 alt_id: CHEBI:8117 synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "PDBu" RELATED [ChEBI:] synonym: "phorbol 12,13-dibutyrate" RELATED [ChemIDplus:] synonym: "phorbol 12,13-dibutanoate" EXACT [IntEnz:] synonym: "Phorbol 12,13-dibutanoate" EXACT [KEGG COMPOUND:] synonym: "Phorbol-12,13-dibutyrate" RELATED [KEGG COMPOUND:] synonym: "C28H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]4(OC(=O)CCC)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6551234 "Beilstein Registry Number" xref: ChemIDplus:37558-16-0 "CAS Registry Number" xref: KEGG COMPOUND:37558-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C03634 "KEGG COMPOUND" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:17727 name: phorbol 13-butanoate alt_id: CHEBI:26017 alt_id: CHEBI:14790 alt_id: CHEBI:8119 synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbol 13-butanoate" EXACT [IntEnz:] synonym: "Phorbol 13-butanoate" EXACT [KEGG COMPOUND:] synonym: "C24H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)CCC)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03019 "KEGG COMPOUND" is_a: CHEBI:35748 is_a: CHEBI:37532 [Term] id: CHEBI:40303 name: lovastatin alt_id: CHEBI:6544 alt_id: CHEBI:40299 synonym: "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate" RELATED [ChemIDplus:] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone" RELATED [ChemIDplus:] synonym: "6alpha-methylcompactin" RELATED [ChemIDplus:] synonym: "Lovastatin" EXACT [KEGG COMPOUND:] synonym: "MK-803" RELATED [KEGG DRUG:] synonym: "ML-530B" RELATED [KEGG DRUG:] synonym: "Mevacor" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mevinolin" RELATED [ChemIDplus:] synonym: "LOVASTATIN" EXACT [MSDchem:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]3C[C@@H](O)CC(=O)O3)OC(=O)[C@@H](C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3631989 "Beilstein Registry Number" xref: ChemIDplus:75330-75-5 "CAS Registry Number" xref: KEGG DRUG:75330-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C07074 "KEGG COMPOUND" xref: KEGG DRUG:D00359 "KEGG DRUG" xref: MSDchem:803 "MSDchem" is_a: CHEBI:35679 is_a: CHEBI:35610 is_a: CHEBI:35664 is_a: CHEBI:18946 is_a: CHEBI:35748 relationship: has_functional_parent CHEBI:10319 [Term] id: CHEBI:9150 name: simvastatin synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one" RELATED [ChemIDplus:] synonym: "MK-733" RELATED [KEGG DRUG:] synonym: "Simvastatin" EXACT [KEGG DRUG:] synonym: "Zocor" RELATED [ChemIDplus:] synonym: "C25H38O5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]3C[C@@H](O)CC(=O)O3)OC(=O)C(C)(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4768037 "Beilstein Registry Number" xref: ChemIDplus:79902-63-9 "CAS Registry Number" xref: KEGG DRUG:79902-63-9 "CAS Registry Number" xref: KEGG DRUG:D00434 "KEGG DRUG" is_a: CHEBI:35679 is_a: CHEBI:35664 is_a: CHEBI:18946 relationship: has_functional_parent CHEBI:10319 is_a: CHEBI:35748 [Term] id: CHEBI:38726 name: methyl 3-hydroxybut-2-enoate synonym: "methyl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1922453 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:35748 [Term] id: CHEBI:38725 name: mevinphos synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" RELATED [ChemIDplus:] synonym: "Phosdrin" RELATED [ChemIDplus:] synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13O6P" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)C=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1793349 "Beilstein Registry Number" xref: ChemIDplus:7786-34-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7786-34-7 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 relationship: has_functional_parent CHEBI:38726 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 [Term] id: CHEBI:25835 name: palmitate esters relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:35748 [Term] id: CHEBI:23871 name: dodecyl palmitate is_a: CHEBI:25835 [Term] id: CHEBI:29074 name: dolichyl palmitate alt_id: CHEBI:23884 alt_id: CHEBI:14199 is_a: CHEBI:22228 is_a: CHEBI:25835 [Term] id: CHEBI:17551 name: ecdysone palmitate alt_id: CHEBI:14206 alt_id: CHEBI:4742 alt_id: CHEBI:23892 synonym: "(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ecdysone palmitate" EXACT [IntEnz:] synonym: "Ecdysone palmitate" EXACT [KEGG COMPOUND:] synonym: "C43H74O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C3CC[C@]4(C)[C@H](CC[C@@]4(O)C3=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02681 "KEGG COMPOUND" is_a: CHEBI:25835 is_a: CHEBI:23895 [Term] id: CHEBI:15040 name: retinyl palmitate is_a: CHEBI:25835 relationship: has_functional_parent CHEBI:50211 [Term] id: CHEBI:16254 name: 11-cis-retinyl palmitate alt_id: CHEBI:19121 alt_id: CHEBI:11313 alt_id: CHEBI:729 synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinyl palmitate" EXACT [ChEBI:] synonym: "11-cis-retinyl palmitate" EXACT [IntEnz:] synonym: "11-cis-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03455 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16302 is_a: CHEBI:15040 [Term] id: CHEBI:17616 name: all-trans-retinyl palmitate alt_id: CHEBI:12784 alt_id: CHEBI:8819 alt_id: CHEBI:26542 synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-retinyl palmitate" EXACT [IntEnz:] synonym: "Retinol palmitate" RELATED [KEGG COMPOUND:] synonym: "Retinyl palmitate" RELATED [KEGG COMPOUND:] synonym: "Vitamin A palmitate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:] synonym: "C36H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:79-81-2 "CAS Registry Number" xref: KEGG COMPOUND:C02588 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17336 is_a: CHEBI:15040 [Term] id: CHEBI:3605 name: chloramphenicol palmitate synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CAP-palmitate" RELATED [ChemIDplus:] synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:] synonym: "Chloromycetin palmitate" RELATED BRAND_NAME [DrugBank:] synonym: "Detreopal" RELATED [ChemIDplus:] synonym: "Quemicetina" RELATED BRAND_NAME [DrugBank:] synonym: "chloramphenicol monopalmitate" RELATED [ChemIDplus:] synonym: "C27H42Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: ChemIDplus:2826438 "Beilstein Registry Number" xref: ChemIDplus:530-43-8 "CAS Registry Number" xref: KEGG COMPOUND:530-43-8 "CAS Registry Number" xref: KEGG COMPOUND:C11726 "KEGG COMPOUND" xref: KEGG DRUG:D01072 "KEGG DRUG" xref: DrugBank:DB00446 "DrugBank" xref: Patent:US2662906 "Patent" relationship: has_functional_parent CHEBI:17698 is_a: CHEBI:25835 [Term] id: CHEBI:26576 name: ricinoleate esters relationship: has_functional_parent CHEBI:28592 is_a: CHEBI:35748 [Term] id: CHEBI:42070 name: \{(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yloxy]tetrahydrofuran-2-yl\}methyl nonanoate is_a: CHEBI:47030 is_a: CHEBI:46942 is_a: CHEBI:47019 is_a: CHEBI:35748 [Term] id: CHEBI:46279 name: (3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate is_a: CHEBI:35748 is_a: CHEBI:47023 [Term] id: CHEBI:40494 name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy\}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate is_a: CHEBI:39433 is_a: CHEBI:35748 [Term] id: CHEBI:45970 name: (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy\}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate is_a: CHEBI:39433 is_a: CHEBI:35748 [Term] id: CHEBI:40482 name: (1S,3R,7S,8S,8aR)-8-\{2-[(2S,4R)-4-hydroxy-1-\{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl\}-6-oxopiperidin-2-yl]ethyl\}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate is_a: CHEBI:25477 is_a: CHEBI:48589 is_a: CHEBI:35748 [Term] id: CHEBI:48847 name: heterocyclic fatty acids synonym: "heterocyclic fatty acid" RELATED [ChEBI:] is_a: CHEBI:35366 [Term] id: CHEBI:34491 name: 8-(5-hexylfuran-2-yl)octanoic acid synonym: "(9Z,11Z)-9,12-epoxyoctadeca-9,11-dienoic acid" RELATED [ChEBI:] synonym: "8-(5-Hexyl-furan-2-yl)-octanoic acid" RELATED [KEGG COMPOUND:] synonym: "8-(5-hexylfuran-2-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCc1ccc(CCCCCCCC(O)=O)o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13798 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01150001 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:24129 is_a: CHEBI:48847 [Term] id: CHEBI:35819 name: branched-chain fatty acids alt_id: CHEBI:22919 alt_id: CHEBI:3166 synonym: "Branched chain fatty acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05996 "KEGG COMPOUND" is_a: CHEBI:35366 [Term] id: CHEBI:16135 name: isobutyric acid alt_id: CHEBI:40653 alt_id: CHEBI:1212 alt_id: CHEBI:19710 alt_id: CHEBI:43397 alt_id: CHEBI:25337 synonym: "2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methylpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Isobuttersaeure" RELATED [ChEBI:] synonym: "iso-C3H7COOH" RELATED [NIST Chemistry WebBook:] synonym: "isobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "isopropylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-METHYL-PROPIONIC ACID" RELATED [MSDchem:] synonym: "2-Methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "2-Methylpropanoic acid" RELATED [KEGG COMPOUND:] synonym: "Dimethylacetic acid" RELATED [KEGG COMPOUND:] synonym: "Isobutanoate" RELATED [KEGG COMPOUND:] synonym: "Isobutyrate" RELATED [KEGG COMPOUND:] synonym: "Isobutyric acid" EXACT [KEGG COMPOUND:] synonym: "ISOBUTYRIC ACID" EXACT [MSDchem:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:49630 "Gmelin Registry Number" xref: Beilstein:635770 "Beilstein Registry Number" xref: NIST Chemistry WebBook:79-31-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01020071 "LIPID MAPS instance" xref: MSDchem:ALQ "MSDchem" xref: KEGG COMPOUND:79-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C02632 "KEGG COMPOUND" xref: ChemIDplus:79-31-2 "CAS Registry Number" xref: ChEBI:c0383 "UM-BBD compID" xref: MSDchem:ISB "MSDchem" is_a: CHEBI:35819 relationship: is_conjugate_acid_of CHEBI:48944 is_a: CHEBI:26666 [Term] id: CHEBI:5050 name: fexofenadine relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:26151 [Term] id: CHEBI:27389 name: 3-aminoisobutyric acid alt_id: CHEBI:19959 alt_id: CHEBI:359 alt_id: CHEBI:18712 synonym: "beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "BAIB" RELATED [ChEBI:] synonym: "2-(aminomethyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminoisobutyric acid" EXACT [ChemIDplus:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:1520758 "Gmelin Registry Number" xref: Beilstein:1720958 "Beilstein Registry Number" xref: Beilstein:1745458 "Beilstein Registry Number" xref: ChemIDplus:10569-72-9 "CAS Registry Number" xref: ChemIDplus:144-90-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:49096 relationship: has_functional_parent CHEBI:16135 [Term] id: CHEBI:33094 name: (S)-3-aminoisobutyric acid synonym: "(2S)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-amino-2-methylpropanoic acid" RELATED [ChEBI:] synonym: "(S)-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "(S)-3-amino-isobutyric acid" RELATED [ChEBI:] synonym: "(S)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "L-3-amino-isobutanoic acid" RELATED [ChEBI:] synonym: "L-3-amino-isobutyric acid" RELATED [ChEBI:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:2409583 "Beilstein Registry Number" xref: KEGG COMPOUND:C03284 "KEGG COMPOUND" is_a: CHEBI:33706 relationship: is_conjugate_acid_of CHEBI:18188 is_a: CHEBI:27389 relationship: is_enantiomer_of CHEBI:16320 [Term] id: CHEBI:16320 name: (R)-3-aminoisobutyric acid alt_id: CHEBI:18661 alt_id: CHEBI:320 alt_id: CHEBI:10981 synonym: "(2R)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-aminoisobutyric acid" RELATED [ChEBI:] synonym: "(R)-3-amino-2-methylpropanoate" RELATED [ChEBI:] synonym: "(R)-3-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "(2R)-3-amino-2-methylpropanoic acid" RELATED [IntEnz:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720957 "Beilstein Registry Number" xref: KEGG COMPOUND:C01205 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:33094 relationship: is_conjugate_acid_of CHEBI:49097 is_a: CHEBI:27389 [Term] id: CHEBI:27971 name: 2-aminoisobutyric acid alt_id: CHEBI:993 alt_id: CHEBI:19446 synonym: "2,2-dimethylglycine" RELATED [ChEBI:] synonym: "2-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-methylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha-dimethylglycine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminoisobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminoisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylalanine" RELATED [NIST Chemistry WebBook:] synonym: "AIB" RELATED [ChemIDplus:] synonym: "2-Amino-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "2-Aminoisobutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:217765 "Gmelin Registry Number" xref: Beilstein:506496 "Beilstein Registry Number" xref: NIST Chemistry WebBook:62-57-7 "CAS Registry Number" xref: DrugBank:DB02952 "DrugBank" xref: KEGG COMPOUND:62-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03665 "KEGG COMPOUND" xref: ChemIDplus:62-57-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:16228 relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:33704 [Term] id: CHEBI:40599 name: 2-aminoisobutyric acid residue synonym: "2-methyl-L-alanine" RELATED [MSDchem:] synonym: "2-methylalanine residue" RELATED [ChEBI:] synonym: "ALPHA-AMINOISOBUTYRIC ACID" RELATED [MSDchem:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] xref: MSDchem:AIB "MSDchem" relationship: is_substituent_group_from CHEBI:27971 [Term] id: CHEBI:50129 name: 2-hydroxy-2-methylpropanoic acid synonym: "2-Hydroxy-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-Hydroxyisobutyric acid" RELATED [ChemIDplus:] synonym: "2-Methyllactic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxyisobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Acetonic acid" RELATED [ChemIDplus:] synonym: "Hydroxydimethylacetic acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1744739 "Beilstein Registry Number" xref: ChemIDplus:594-61-6 "CAS Registry Number" xref: NIST Chemistry WebBook:594-61-6 "CAS Registry Number" is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:16135 [Term] id: CHEBI:34648 name: clofibric acid synonym: "2-(4-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-(4-chlorophenoxy)-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)isobutyric acid" RELATED [ChemIDplus:] synonym: "4-CPIB" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(p-chlorophenoxy)isobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Acide (p-chlorophenoxy)-2 methyl-2 propionique" RELATED [ChemIDplus:] synonym: "CPIB" RELATED [NIST Chemistry WebBook:] synonym: "Chlorfibrinic acid" RELATED [ChemIDplus:] synonym: "Chlorofibrinic acid" RELATED [ChemIDplus:] synonym: "Chlorophibrinic acid" RELATED [ChemIDplus:] synonym: "Clofibrate free acid" RELATED [ChemIDplus:] synonym: "Clofibric acid" EXACT [KEGG COMPOUND:] synonym: "Clofibrinsaeure" RELATED [ChemIDplus:] synonym: "PCIB" RELATED [NIST Chemistry WebBook:] synonym: "PCPIB" RELATED [NIST Chemistry WebBook:] synonym: "acide clofibrique" RELATED INN [ChemIDplus:] synonym: "acido clofibrico" RELATED INN [ChemIDplus:] synonym: "acidum clofibricum" RELATED INN [ChemIDplus:] synonym: "clofibric acid" RELATED INN [ChemIDplus:] synonym: "C10H11ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(Oc1ccc(Cl)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1874067 "Beilstein Registry Number" xref: ChemIDplus:882-09-7 "CAS Registry Number" xref: KEGG COMPOUND:882-09-7 "CAS Registry Number" xref: NIST Chemistry WebBook:882-09-7 "CAS Registry Number" xref: KEGG COMPOUND:C13700 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16135 is_a: CHEBI:35821 is_a: CHEBI:35679 [Term] id: CHEBI:3750 name: clofibrate synonym: "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester" RELATED [ChemIDplus:] synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester" RELATED [ChemIDplus:] synonym: "Atromid-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Clofibrate" EXACT [KEGG COMPOUND:] synonym: "ELPI" RELATED BRAND_NAME [DrugBank:] synonym: "EPIB" RELATED [DrugBank:] synonym: "Ethyl 2-(p-chlorophenoxy)isobutyrate" RELATED [ChemIDplus:] synonym: "Ethyl chlorophenoxyisobutyrate" RELATED [ChemIDplus:] synonym: "Ethyl clofibrate" RELATED [ChemIDplus:] synonym: "Lipofacton" RELATED BRAND_NAME [DrugBank:] synonym: "Liprin" RELATED [ChemIDplus:] synonym: "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester" RELATED [ChemIDplus:] synonym: "alpha-p-Chlorophenoxyisobutyryl ethyl ester" RELATED [ChemIDplus:] synonym: "clofibrate" RELATED INN [ChemIDplus:] synonym: "clofibrato" RELATED INN [ChemIDplus:] synonym: "clofibratum" RELATED INN [ChemIDplus:] synonym: "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1913459 "Beilstein Registry Number" xref: ChemIDplus:637-07-0 "CAS Registry Number" xref: KEGG COMPOUND:637-07-0 "CAS Registry Number" xref: KEGG COMPOUND:C06916 "KEGG COMPOUND" xref: KEGG DRUG:D00279 "KEGG DRUG" xref: DrugBank:DB00636 "DrugBank" is_a: CHEBI:36243 is_a: CHEBI:35821 is_a: CHEBI:35679 relationship: has_functional_parent CHEBI:34648 [Term] id: CHEBI:20092 name: 3-isopropylbut-3-enoic acid relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35819 [Term] id: CHEBI:39417 name: branched-chain saturated fatty acids def: "Saturated fatty acids with a carbon side-chain or isopropyl termination." [] synonym: "branched-chain saturated fatty acid" RELATED [ChEBI:] is_a: CHEBI:26607 is_a: CHEBI:35819 [Term] id: CHEBI:43722 name: isomyristic acid alt_id: CHEBI:43718 alt_id: CHEBI:39249 synonym: "12-methyltridecylic acid" RELATED [LIPID MAPS:] synonym: "12-methyltridecanoic acid" RELATED [MSDchem:] synonym: "(+)-Isomyristic acid" RELATED [LIPID MAPS:] synonym: "12-methyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aseanostatin P1" RELATED [ChemIDplus:] synonym: "C14H28O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: MSDchem:LNG "MSDchem" xref: ChemIDplus:2724-57-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2724-57-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01020007 "LIPID MAPS instance" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:39250 name: isopentadecanoic acid synonym: "13-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopentadecylic acid" RELATED [LIPID MAPS:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:27836-87-9 "CAS Registry Number" xref: ChemIDplus:50973-09-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01020009 "LIPID MAPS instance" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:39251 name: anteisopentadecanoic acid synonym: "12-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aseanostatin P5" RELATED [ChemIDplus:] synonym: "sarcinic acid" RELATED [EuroFIR:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCC(C)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:1723971 "Beilstein Registry Number" xref: ChemIDplus:5502-94-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01020008 "LIPID MAPS instance" is_a: CHEBI:15904 is_a: CHEBI:39417 [Term] id: CHEBI:37108 name: 7-methyloctanoic acid synonym: "7-methyl caprylic acid" RELATED [LIPID MAPS:] synonym: "7-methylcaprylic acid" RELATED [ChEBI:] synonym: "7-methyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1752332 "Beilstein Registry Number" xref: ChemIDplus:693-19-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01020003 "LIPID MAPS instance" is_a: CHEBI:26666 is_a: CHEBI:39417 [Term] id: CHEBI:37107 name: 7-methyl-3-oxooctanoic acid synonym: "7-methyl-3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:4858725 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:37108 [Term] id: CHEBI:28484 name: isovaleric acid alt_id: CHEBI:43426 alt_id: CHEBI:6069 alt_id: CHEBI:24930 synonym: "3-Methylbuttersaeure" RELATED [ChEBI:] synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Isovaleriansaeure" RELATED [ChEBI:] synonym: "isobutylformic acid" RELATED [ChemIDplus:] synonym: "isopropylacetic acid" RELATED [ChemIDplus:] synonym: "ISOVALERIC ACID" EXACT [MSDchem:] synonym: "3-Methylbutanoic acid" RELATED [KEGG COMPOUND:] synonym: "Isovaleric acid" EXACT [KEGG COMPOUND:] synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:101117 "Gmelin Registry Number" xref: ChemIDplus:1098522 "Beilstein Registry Number" xref: NIST Chemistry WebBook:503-74-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01020181 "LIPID MAPS instance" xref: MSDchem:IVA "MSDchem" xref: KEGG COMPOUND:503-74-2 "CAS Registry Number" xref: KEGG COMPOUND:C08262 "KEGG COMPOUND" xref: ChemIDplus:503-74-2 "CAS Registry Number" is_a: CHEBI:26666 is_a: CHEBI:38653 is_a: CHEBI:39417 relationship: is_conjugate_acid_of CHEBI:48942 [Term] id: CHEBI:39345 name: 2-(4-chlorophenyl)-3-methylbutyric acid synonym: "2-(4-chlorophenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H13ClO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:2012-74-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28484 [Term] id: CHEBI:5014 name: fenvalerate synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "Fenvalerate" EXACT [KEGG COMPOUND:] synonym: "Pydrin" RELATED [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H22ClNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2025982 "Beilstein Registry Number" xref: ChemIDplus:51630-58-1 "CAS Registry Number" xref: KEGG COMPOUND:51630-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C10988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39345 is_a: CHEBI:39116 is_a: CHEBI:39259 [Term] id: CHEBI:39346 name: esfenvalerate synonym: "(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenvalerate (S,S)-isomer" RELATED [ChemIDplus:] synonym: "C25H22ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4275674 "Beilstein Registry Number" xref: ChemIDplus:66230-04-4 "CAS Registry Number" is_a: CHEBI:5014 is_a: CHEBI:39116 is_a: CHEBI:33286 [Term] id: CHEBI:39359 name: 2-(4-hydroxyphenyl)-3-methylbutyric acid synonym: "2-(4-hydroxyphenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2096386 "Beilstein Registry Number" xref: ChemIDplus:70124-98-0 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:28484 [Term] id: CHEBI:34763 name: flucythrinate synonym: "(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus:] synonym: "Flucythrinate" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H23F2NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:70124-77-5 "CAS Registry Number" xref: KEGG COMPOUND:70124-77-5 "CAS Registry Number" xref: KEGG COMPOUND:C14524 "KEGG COMPOUND" is_a: CHEBI:39116 is_a: CHEBI:39259 is_a: CHEBI:33286 is_a: CHEBI:38804 is_a: CHEBI:38806 relationship: has_functional_parent CHEBI:39359 [Term] id: CHEBI:39402 name: ZXI 8901 synonym: "[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "flubrocythrinate" RELATED [ChEBI:] synonym: "C26H22BrF2NO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c3ccc(OC(F)F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:39116 is_a: CHEBI:39259 relationship: has_functional_parent CHEBI:39359 is_a: CHEBI:38804 is_a: CHEBI:38806 is_a: CHEBI:37141 [Term] id: CHEBI:25438 name: mycolic acids is_a: CHEBI:35819 [Term] id: CHEBI:23398 name: corynomycolic acid is_a: CHEBI:25438 [Term] id: CHEBI:25569 name: nocardic acid is_a: CHEBI:25438 [Term] id: CHEBI:15904 name: long-chain fatty acids alt_id: CHEBI:6528 alt_id: CHEBI:13655 alt_id: CHEBI:14529 alt_id: CHEBI:25075 def: "Aliphatic monocarboxylic acids with a chain length of C10 or greater." [] synonym: "Higher fatty acid" RELATED [KEGG COMPOUND:] synonym: "Long-chain fatty acid" RELATED [KEGG COMPOUND:] synonym: "a long-chain-fatty acid" RELATED [IntEnz:] synonym: "long-chain fatty acid" RELATED [IntEnz:] synonym: "OC(=O)CC[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00638 "KEGG COMPOUND" is_a: CHEBI:35366 [Term] id: CHEBI:32368 name: undecanoic acid synonym: "n-undecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-undecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-undecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]9-COOH" RELATED [IUPAC:] synonym: "Undekansaeure" RELATED [ChEBI:] synonym: "undecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "undecoic acid" RELATED [ChEBI:] synonym: "undecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Gmelin:102992 "Gmelin Registry Number" xref: ChemIDplus:112-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-37-8 "CAS Registry Number" xref: Beilstein:1759287 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010011 "LIPID MAPS instance" is_a: CHEBI:15904 relationship: is_conjugate_acid_of CHEBI:32369 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:46342 [Term] id: CHEBI:27190 name: undecanoyl group synonym: "CH3-[CH2]9-CO-" RELATED [IUPAC:] synonym: "Udo" RELATED [CBN:] synonym: "undecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:32368 [Term] id: CHEBI:10580 name: gamma-undecanolactone is_a: CHEBI:22950 relationship: has_functional_parent CHEBI:32368 [Term] id: CHEBI:30805 name: lauric acid alt_id: CHEBI:41882 alt_id: CHEBI:4680 alt_id: CHEBI:23864 synonym: "n-dodecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]10-COOH" RELATED [IUPAC:] synonym: "Laurinsaeure" RELATED [ChEBI:] synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "LAURIC ACID" EXACT [MSDchem:] synonym: "Dodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Lauric acid" EXACT [KEGG COMPOUND:] synonym: "C12H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Gmelin:103520 "Gmelin Registry Number" xref: Beilstein:1099477 "Beilstein Registry Number" xref: ChemIDplus:143-07-7 "CAS Registry Number" xref: NIST Chemistry WebBook:143-07-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010012 "LIPID MAPS instance" xref: MSDchem:DAO "MSDchem" xref: KEGG COMPOUND:143-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C02679 "KEGG COMPOUND" xref: UM-BBD:c0566 "UM-BBD compID" is_a: CHEBI:15904 relationship: has_parent_hydride CHEBI:28817 relationship: is_conjugate_acid_of CHEBI:18262 is_a: CHEBI:39418 [Term] id: CHEBI:39567 name: 12-hydroxylauric acid alt_id: CHEBI:10616 alt_id: CHEBI:39557 synonym: "12-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "12-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "12-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "omega-Hydroxydodecanoic acid" RELATED [KEGG COMPOUND:] synonym: "12-HYDROXYDODECANOIC ACID" RELATED [MSDchem:] synonym: "C12H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:1238370 "Beilstein Registry Number" xref: ChemIDplus:505-95-3 "CAS Registry Number" xref: KEGG COMPOUND:505-95-3 "CAS Registry Number" xref: NIST Chemistry WebBook:505-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C08317 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050039 "LIPID MAPS instance" xref: MSDchem:12H "MSDchem" is_a: CHEBI:10615 relationship: has_functional_parent CHEBI:30805 relationship: is_conjugate_acid_of CHEBI:36204 [Term] id: CHEBI:32359 name: lauroyl group synonym: "CH3-[CH2]10-CO-" RELATED [IUPAC:] synonym: "Lau" RELATED [CBN:] synonym: "dodecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "lauroyl" RELATED [CBN:] synonym: "C12H23O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30805 is_a: CHEBI:24027 [Term] id: CHEBI:18037 name: 3-oxolauric acid alt_id: CHEBI:20168 alt_id: CHEBI:1635 synonym: "3-oxododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxododecanoic acid" RELATED [ChEBI:] synonym: "3-Oxododecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C12H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:29743 [Term] id: CHEBI:36206 name: 3-hydroxylauric acid synonym: "3-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxylauric acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:1774915 "Beilstein Registry Number" xref: ChemIDplus:1883-13-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01050037 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:35969 [Term] id: CHEBI:43197 name: (R)-3-hydroxylauric acid alt_id: CHEBI:36209 alt_id: CHEBI:43191 synonym: "(3R)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-HYDROXYDODECANOIC ACID" RELATED [MSDchem:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:3603676 "Beilstein Registry Number" xref: MSDchem:HXD "MSDchem" is_a: CHEBI:36206 relationship: is_enantiomer_of CHEBI:36210 [Term] id: CHEBI:36210 name: (S)-3-hydroxylauric acid synonym: "(3S)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:5802385 "Beilstein Registry Number" is_a: CHEBI:36206 relationship: is_enantiomer_of CHEBI:43197 [Term] id: CHEBI:36211 name: 2-hydroxylauric acid synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxylauric acid" EXACT [NIST Chemistry WebBook:] synonym: "alpha-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Gmelin:1323018 "Gmelin Registry Number" xref: Beilstein:1724284 "Beilstein Registry Number" xref: ChemIDplus:2984-55-6 "CAS Registry Number" xref: NIST Chemistry WebBook:2984-55-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01050036 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:49302 [Term] id: CHEBI:36212 name: (R)-2-hydroxylauric acid synonym: "(2R)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:1724285 "Beilstein Registry Number" is_a: CHEBI:36211 relationship: is_enantiomer_of CHEBI:36213 [Term] id: CHEBI:36213 name: (S)-2-hydroxylauric acid synonym: "(2S)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:36211 relationship: is_enantiomer_of CHEBI:36212 [Term] id: CHEBI:36214 name: 4-hydroxylauric acid synonym: "4-hydroxy lauric acid" RELATED [LIPID MAPS:] synonym: "4-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:] synonym: "4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:1774629 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050038 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:35970 [Term] id: CHEBI:36215 name: (S)-4-hydroxylauric acid synonym: "(4S)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:5731726 "Beilstein Registry Number" is_a: CHEBI:36214 relationship: is_enantiomer_of CHEBI:36216 [Term] id: CHEBI:36216 name: (R)-4-hydroxylauric acid synonym: "(4R)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC[C@@H](O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:4970951 "Beilstein Registry Number" is_a: CHEBI:36214 relationship: is_enantiomer_of CHEBI:36215 [Term] id: CHEBI:49519 name: 12-bromododecanoic acid alt_id: CHEBI:30806 alt_id: CHEBI:49518 synonym: "12-bromododecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23BrO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)" RELATED InChI [ChEBI:] xref: Gmelin:1530040 "Gmelin Registry Number" xref: Beilstein:1771588 "Beilstein Registry Number" xref: ChemIDplus:73367-80-3 "CAS Registry Number" xref: MSDchem:BRC "MSDchem" relationship: has_functional_parent CHEBI:30805 is_a: CHEBI:37158 [Term] id: CHEBI:28875 name: myristic acid alt_id: CHEBI:26897 alt_id: CHEBI:44232 alt_id: CHEBI:7056 synonym: "n-tetradecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC:] synonym: "Myristinsaeure" RELATED [ChEBI:] synonym: "tetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetradecoic acid" RELATED [ChEBI:] synonym: "MYRISTIC ACID" EXACT [MSDchem:] synonym: "Myristic acid" EXACT [KEGG COMPOUND:] synonym: "Tetradecanoic acid" RELATED [KEGG COMPOUND:] synonym: "C14H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: Gmelin:242115 "Gmelin Registry Number" xref: Beilstein:508624 "Beilstein Registry Number" xref: ChemIDplus:544-63-8 "CAS Registry Number" xref: NIST Chemistry WebBook:544-63-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01010014 "LIPID MAPS instance" xref: MSDchem:MYR "MSDchem" xref: KEGG COMPOUND:544-63-8 "CAS Registry Number" xref: KEGG COMPOUND:C06424 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30807 is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:37270 name: 3-oxotetradecanoic acid synonym: "3-oxomyristic acid" RELATED [ChEBI:] synonym: "3-oxotetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:1782877 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28875 [Term] id: CHEBI:37374 name: (S)-3-hydroxytetradecanoic acid synonym: "(3S)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxymyristic acid" RELATED [ChEBI:] synonym: "C14H28O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:4667647 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28875 is_a: CHEBI:35969 [Term] id: CHEBI:25456 name: myristoyl group synonym: "CH3-[CH2]12-CO-" RELATED [IUPAC:] synonym: "Myr" RELATED [CBN:] synonym: "myristoyl" RELATED [CBN:] synonym: "tetradecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:28875 [Term] id: CHEBI:15756 name: palmitic acid alt_id: CHEBI:7896 alt_id: CHEBI:24541 alt_id: CHEBI:44952 synonym: "n-hexadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]14-COOH" RELATED [IUPAC:] synonym: "Palmitinsaeure" RELATED [ChEBI:] synonym: "hexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecoic acid" RELATED [ChEBI:] synonym: "Cetylic acid" RELATED [KEGG COMPOUND:] synonym: "Hexadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Hexadecylic acid" RELATED [KEGG COMPOUND:] synonym: "Palmitic acid" EXACT [KEGG COMPOUND:] synonym: "PALMITIC ACID" EXACT [MSDchem:] synonym: "C16H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Gmelin:190200 "Gmelin Registry Number" xref: ChemIDplus:57-10-3 "CAS Registry Number" xref: NIST Chemistry WebBook:57-10-3 "CAS Registry Number" xref: Beilstein:607489 "Beilstein Registry Number" xref: KEGG COMPOUND:57-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C00249 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01010001 "LIPID MAPS instance" xref: MSDchem:PLM "MSDchem" is_a: CHEBI:15904 relationship: is_conjugate_acid_of CHEBI:29889 is_a: CHEBI:39418 [Term] id: CHEBI:16285 name: phytanic acid alt_id: CHEBI:26111 alt_id: CHEBI:8189 synonym: "3,7,11,15-tetramethyl-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytanate" RELATED [KEGG COMPOUND:] synonym: "Phytanic acid" EXACT [KEGG COMPOUND:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1789963 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01020251 "LIPID MAPS instance" xref: ChemIDplus:14721-66-5 "CAS Registry Number" xref: KEGG COMPOUND:14721-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C01607 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15756 relationship: is_conjugate_acid_of CHEBI:37257 relationship: has_parent_hydride CHEBI:48937 [Term] id: CHEBI:37258 name: 2-hydroxyphytanic acid synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Hydroxyphytanic acid" RELATED [ChemIDplus:] synonym: "C20H40O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:14721-68-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:16285 [Term] id: CHEBI:37248 name: 3-hydroxypalmitic acid synonym: "3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxyhexadecanoic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxypalmitic acid" RELATED [ChemIDplus:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:1785129 "Beilstein Registry Number" xref: ChemIDplus:2398-34-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15756 [Term] id: CHEBI:37250 name: (S)-3-hydroxypalmitic acid synonym: "(3S)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:6478240 "Beilstein Registry Number" is_a: CHEBI:37248 relationship: is_enantiomer_of CHEBI:38247 [Term] id: CHEBI:38246 name: methyl (S)-3-hydroxypalmitate synonym: "methyl (3S)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2049352 "Beilstein Registry Number" is_a: CHEBI:29479 relationship: is_enantiomer_of CHEBI:38245 relationship: has_functional_parent CHEBI:37250 [Term] id: CHEBI:29479 name: methyl 3-hydroxypalmitate synonym: "3-Hydroxy-palmitic acid methyl ester" RELATED [KEGG COMPOUND:] synonym: "methyl 3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC(O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1873750 "Beilstein Registry Number" xref: ChemIDplus:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:51883-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C11849 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37248 [Term] id: CHEBI:38245 name: methyl (R)-3-hydroxypalmitate synonym: "methyl (3R)-3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2049351 "Beilstein Registry Number" is_a: CHEBI:29479 relationship: is_enantiomer_of CHEBI:38246 relationship: has_functional_parent CHEBI:38247 [Term] id: CHEBI:38247 name: (R)-3-hydroxypalmitic acid synonym: "(3R)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-beta-hydroxypalmitic acid" RELATED [ChEBI:] synonym: "C16H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:3606044 "Beilstein Registry Number" is_a: CHEBI:37248 relationship: is_enantiomer_of CHEBI:37250 [Term] id: CHEBI:37251 name: 3-oxopalmitic acid synonym: "3-keto palmitic acid" RELATED [LIPID MAPS:] synonym: "3-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:1787844 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060051 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 is_a: CHEBI:47881 [Term] id: CHEBI:34295 name: 2-methoxyhexadecanoic acid synonym: "2-Methoxyhexadecanoate" RELATED [KEGG COMPOUND:] synonym: "2-Methoxyhexadecanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-methoxy-hexadecanoic acid" RELATED [LIPID MAPS:] synonym: "2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC(OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:1786815 "Beilstein Registry Number" xref: KEGG COMPOUND:C13947 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01080009 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:15756 [Term] id: CHEBI:38244 name: (R)-2-methoxyhexadecanoic acid synonym: "(2R)-2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](OC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:8501819 "Beilstein Registry Number" is_a: CHEBI:34295 [Term] id: CHEBI:49175 name: 2-hydroxy-3-methylhexadecanoic acid synonym: "2-hydroxy-3-methylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-methylpalmitic acid" RELATED [ChEBI:] synonym: "C17H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC(C)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15756 [Term] id: CHEBI:32365 name: margaric acid synonym: "n-heptadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-heptadecoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-heptadecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]15-COOH" RELATED [IUPAC:] synonym: "Margarinsaeure" RELATED [ChEBI:] synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "heptadecoic acid" RELATED [ChEBI:] synonym: "margaric acid" EXACT [ChemIDplus:] synonym: "margarinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C17H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:1781004 "Beilstein Registry Number" xref: Gmelin:253195 "Gmelin Registry Number" xref: ChemIDplus:506-12-7 "CAS Registry Number" xref: NIST Chemistry WebBook:506-12-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010017 "LIPID MAPS instance" is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:28842 name: stearic acid alt_id: CHEBI:45710 alt_id: CHEBI:25631 synonym: "n-octadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]16-COOH" RELATED [IUPAC:] synonym: "Octadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "Octadecansaeure" RELATED [ChemIDplus:] synonym: "Oktadekansaeure" RELATED [ChEBI:] synonym: "Stearic acid" EXACT [KEGG COMPOUND:] synonym: "Stearinsaeure" RELATED [ChemIDplus:] synonym: "acide octadecanoique" RELATED [ChEBI:] synonym: "acide stearique" RELATED [ChEBI:] synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecoic acid" RELATED [ChEBI:] synonym: "STEARIC ACID" EXACT [MSDchem:] synonym: "C18H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Gmelin:11738 "Gmelin Registry Number" xref: ChemIDplus:57-11-4 "CAS Registry Number" xref: KEGG COMPOUND:57-11-4 "CAS Registry Number" xref: NIST Chemistry WebBook:57-11-4 "CAS Registry Number" xref: Beilstein:608585 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010018 "LIPID MAPS instance" xref: MSDchem:STE "MSDchem" xref: ChEBI:C01530 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:25629 is_a: CHEBI:15904 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:32926 [Term] id: CHEBI:33197 name: (R)-10-hydroxystearic acid alt_id: CHEBI:304 alt_id: CHEBI:18644 synonym: "(10R)-10-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-10-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6720081 "Beilstein Registry Number" xref: KEGG COMPOUND:638-26-6 "CAS Registry Number" xref: KEGG COMPOUND:C03195 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:15683 [Term] id: CHEBI:19660 name: 2-hydroxystearic acid relationship: has_functional_parent CHEBI:28842 [Term] id: CHEBI:15913 name: (R)-2-hydroxystearic acid alt_id: CHEBI:312 alt_id: CHEBI:10975 alt_id: CHEBI:18653 synonym: "(2R)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxystearic acid" EXACT [IntEnz:] synonym: "(R)-2-hydroxystearate" RELATED [ChEBI:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:629-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C03042 "KEGG COMPOUND" is_a: CHEBI:19660 [Term] id: CHEBI:18129 name: (S)-2-hydroxystearic acid alt_id: CHEBI:18741 alt_id: CHEBI:383 alt_id: CHEBI:11037 synonym: "(2S)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxystearate" RELATED [ChEBI:] synonym: "(S)-2-Hydroxystearate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-hydroxystearic acid" EXACT [IntEnz:] synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03045 "KEGG COMPOUND" is_a: CHEBI:19660 [Term] id: CHEBI:28724 name: 9,10-dihydroxystearic acid alt_id: CHEBI:20815 alt_id: CHEBI:2329 relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:20816 [Term] id: CHEBI:30820 name: 2-oxostearic acid alt_id: CHEBI:1260 alt_id: CHEBI:19756 synonym: "2-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxooctadecanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-oxostearic acid" EXACT [ChEBI:] synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)" RELATED InChI [ChEBI:] xref: Beilstein:1789750 "Beilstein Registry Number" xref: KEGG COMPOUND:C00869 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:17162 [Term] id: CHEBI:49253 name: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid" RELATED [ChEBI:] synonym: "C18H37O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1/f/h20,22-23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:36952 is_a: CHEBI:36949 [Term] id: CHEBI:49254 name: (9S,10S)-9,10-dihydroxyoctadecanoic acid synonym: "(9S,10S)-9,10-dihydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S,10S)-9,10-dihydroxystearic acid" RELATED [ChEBI:] synonym: "C18H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1728018 "Beilstein Registry Number" xref: KEGG COMPOUND:C15988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28842 is_a: CHEBI:24654 [Term] id: CHEBI:27283 name: very long-chain fatty acids def: "Aliphatic monocarboxylic acids with a chain length greater than C18." [] synonym: "a very long-chain fatty acid" RELATED [ChEBI:] is_a: CHEBI:15904 [Term] id: CHEBI:28822 name: arachidic acid alt_id: CHEBI:24763 alt_id: CHEBI:2798 synonym: "n-eicosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Arachinsaeure" RELATED [ChEBI:] synonym: "CH3-[CH2]18-COOH" RELATED [IUPAC:] synonym: "eicosoic acid" RELATED [ChEBI:] synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arachidic acid" EXACT [KEGG COMPOUND:] synonym: "Eicosanoic acid" RELATED [KEGG COMPOUND:] synonym: "Icosanoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1788211 "Beilstein Registry Number" xref: ChemIDplus:506-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:506-30-9 "CAS Registry Number" xref: Gmelin:854866 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010020 "LIPID MAPS instance" xref: KEGG COMPOUND:506-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C06425 "KEGG COMPOUND" is_a: CHEBI:27283 is_a: CHEBI:39418 [Term] id: CHEBI:28941 name: behenic acid alt_id: CHEBI:3003 alt_id: CHEBI:25463 synonym: "n-docosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Behensaeure" RELATED [ChEBI:] synonym: "CH3-[CH2]20-COOH" RELATED [IUPAC:] synonym: "Docosansaeure" RELATED [ChEBI:] synonym: "Dokosansaeure" RELATED [ChEBI:] synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "docosoic acid" RELATED [ChEBI:] synonym: "Behenic acid" EXACT [KEGG COMPOUND:] synonym: "Docosanoate" RELATED [KEGG COMPOUND:] synonym: "Docosanoic acid" RELATED [KEGG COMPOUND:] synonym: "C22H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:112-85-6 "CAS Registry Number" xref: Beilstein:1792887 "Beilstein Registry Number" xref: Gmelin:232293 "Gmelin Registry Number" xref: KEGG COMPOUND:112-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C08281 "KEGG COMPOUND" xref: ChemIDplus:112-85-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01010022 "LIPID MAPS instance" is_a: CHEBI:27283 relationship: is_conjugate_acid_of CHEBI:23858 is_a: CHEBI:39418 [Term] id: CHEBI:17314 name: 13-hydroxydocosanoic acid alt_id: CHEBI:750 alt_id: CHEBI:19147 synonym: "13-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-Hydroxydocosanoic acid" EXACT [KEGG COMPOUND:] synonym: "C22H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:13980-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C03049 "KEGG COMPOUND" is_a: CHEBI:24654 relationship: is_conjugate_acid_of CHEBI:11320 relationship: has_functional_parent CHEBI:28941 [Term] id: CHEBI:36486 name: 13-(beta-D-glucosyloxy)docosanoic acid alt_id: CHEBI:752 alt_id: CHEBI:17887 synonym: "13-(beta-D-glucopyranosyloxy)docosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H54O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04103 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28941 relationship: is_conjugate_acid_of CHEBI:36487 [Term] id: CHEBI:28866 name: lignoceric acid alt_id: CHEBI:25467 alt_id: CHEBI:6458 synonym: "n-tetracosanoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC:] synonym: "Lignozerinsaeure" RELATED [ChEBI:] synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracosoic acid" RELATED [ChEBI:] synonym: "Lignoceric acid" EXACT [KEGG COMPOUND:] synonym: "Tetracosanoic acid" RELATED [KEGG COMPOUND:] synonym: "C24H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] xref: Gmelin:107095 "Gmelin Registry Number" xref: Beilstein:1728237 "Beilstein Registry Number" xref: NIST Chemistry WebBook:557-59-5 "CAS Registry Number" xref: ChemIDplus:557-59-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01010024 "LIPID MAPS instance" xref: KEGG COMPOUND:557-59-5 "CAS Registry Number" xref: KEGG COMPOUND:C08320 "KEGG COMPOUND" is_a: CHEBI:27283 is_a: CHEBI:39418 [Term] id: CHEBI:31009 name: cerotic acid synonym: "n-hexacosanoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]24-COOH" RELATED [IUPAC:] synonym: "ceratinic acid" RELATED [NIST Chemistry WebBook:] synonym: "cerinic acid" RELATED [NIST Chemistry WebBook:] synonym: "cerotic acid" EXACT [NIST Chemistry WebBook:] synonym: "hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacosoic acid" RELATED [ChEBI:] synonym: "C26H52O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:1799681 "Beilstein Registry Number" xref: Gmelin:374172 "Gmelin Registry Number" xref: ChemIDplus:506-46-7 "CAS Registry Number" xref: NIST Chemistry WebBook:506-46-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010026 "LIPID MAPS instance" is_a: CHEBI:27283 is_a: CHEBI:39418 [Term] id: CHEBI:23080 name: cerotoyl group synonym: "CH3-[CH2]24-CO-" RELATED [IUPAC:] synonym: "Crt" RELATED [CBN:] synonym: "cerotoyl" RELATED [CBN:] synonym: "hexacosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H51O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:31009 [Term] id: CHEBI:31001 name: montanic acid synonym: "n-octacosanoic acid" RELATED [ChEBI:] synonym: "CH3-[CH2]26-COOH" RELATED [IUPAC:] synonym: "octacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosoic acid" RELATED [ChEBI:] synonym: "C28H56O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:1801616 "Beilstein Registry Number" xref: ChemIDplus:506-48-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01010028 "LIPID MAPS instance" is_a: CHEBI:27283 [Term] id: CHEBI:31003 name: melissic acid synonym: "1-triacontanoic acid" RELATED [ChemIDplus:] synonym: "n-triacontanoic acid" RELATED [ChemIDplus:] synonym: "CH3-[CH2]28-COOH" RELATED [IUPAC:] synonym: "melissic acid" EXACT [ChemIDplus:] synonym: "triacontanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "triacontoic acid" RELATED [ChEBI:] synonym: "C30H60O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/f/h31H" RELATED InChI [ChEBI:] xref: Gmelin:1622816 "Gmelin Registry Number" xref: Beilstein:1803689 "Beilstein Registry Number" xref: ChemIDplus:506-50-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01010030 "LIPID MAPS instance" is_a: CHEBI:27283 [Term] id: CHEBI:36005 name: docosahexaenoic acid synonym: "docosahexaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27283 is_a: CHEBI:26208 [Term] id: CHEBI:28125 name: all-cis-docosa-4,7,10,13,16,19-hexaenoic acid alt_id: CHEBI:4673 alt_id: CHEBI:43162 alt_id: CHEBI:23857 synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Doconexent" RELATED [ChemIDplus:] synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "4,7,10,13,16,19-Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "Docosahexaenoic acid" RELATED [KEGG COMPOUND:] synonym: "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" RELATED [MSDchem:] synonym: "4,7,10,13,16,19-docosahexaenoic acid" RELATED [ChEBI:] synonym: "C22H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" RELATED InChI [ChEBI:] xref: Beilstein:1715505 "Beilstein Registry Number" xref: ChemIDplus:6217-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C06429 "KEGG COMPOUND" xref: MSDchem:HXA "MSDchem" is_a: CHEBI:36005 is_a: CHEBI:25681 [Term] id: CHEBI:36006 name: icosapentaenoic acid synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:27283 [Term] id: CHEBI:28364 name: all-cis-icosa-5,8,11,14,17-pentaenoic acid alt_id: CHEBI:42328 alt_id: CHEBI:4764 alt_id: CHEBI:23901 synonym: "(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "5,8,11,14,17-EICOSAPENTAENOIC ACID" RELATED [MSDchem:] synonym: "cis-5,8,11,14,17-eicosapentaenoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid" RELATED [ChEBI:] synonym: "icosapent" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "5,8,11,14,17-Icosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "Eicosapentaenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:10417-94-4 "CAS Registry Number" xref: Beilstein:1714433 "Beilstein Registry Number" xref: MSDchem:EPA "MSDchem" xref: KEGG COMPOUND:10417-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C06428 "KEGG COMPOUND" is_a: CHEBI:36006 is_a: CHEBI:25681 [Term] id: CHEBI:23902 name: icosenoic acids is_a: CHEBI:25413 is_a: CHEBI:27283 is_a: CHEBI:23899 [Term] id: CHEBI:32419 name: gadoleic acid synonym: "(9Z)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "cis-Delta(9)-eicosenoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-" RELATED InChI [ChEBI:] xref: Beilstein:1727308 "Beilstein Registry Number" is_a: CHEBI:23902 [Term] id: CHEBI:32422 name: gadelaidic acid synonym: "(9E)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoic acid" RELATED [ChEBI:] synonym: "trans-Delta(9)-eicosenoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+" RELATED InChI [ChEBI:] xref: Beilstein:1727309 "Beilstein Registry Number" is_a: CHEBI:23902 [Term] id: CHEBI:32425 name: gondoic acid synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI:] synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI:] synonym: "C20H38O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" RELATED InChI [ChEBI:] xref: Beilstein:1727313 "Beilstein Registry Number" is_a: CHEBI:23902 [Term] id: CHEBI:36031 name: docosenoic acid synonym: "docosenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H42O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:27283 [Term] id: CHEBI:28792 name: erucic acid alt_id: CHEBI:23275 alt_id: CHEBI:4836 synonym: "(13Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-13-docosenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-docos-13-enoic acid" RELATED [ChemIDplus:] synonym: "13-cis-docosenoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(13)-docosenoic acid" RELATED [ChEBI:] synonym: "Erucasaeure" RELATED [ChEBI:] synonym: "(13Z)-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "Erucic acid" EXACT [KEGG COMPOUND:] synonym: "cis-13-Docosenoic acid" RELATED [KEGG COMPOUND:] synonym: "C22H42O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:112-86-7 "CAS Registry Number" xref: NIST Chemistry WebBook:112-86-7 "CAS Registry Number" xref: Beilstein:1728049 "Beilstein Registry Number" xref: Gmelin:177365 "Gmelin Registry Number" xref: KEGG COMPOUND:112-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C08316 "KEGG COMPOUND" is_a: CHEBI:36031 relationship: is_conjugate_acid_of CHEBI:32393 [Term] id: CHEBI:32428 name: cetoleic acid synonym: "(11Z)-docos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-docosenoic acid" RELATED [ChemIDplus:] synonym: "(Z)-docos-11-enoic acid" RELATED [ChEBI:] synonym: "cis-11-docosenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(11)-docosenoic acid" RELATED [ChEBI:] synonym: "C22H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-" RELATED InChI [ChEBI:] xref: ChemIDplus:1002-96-6 "CAS Registry Number" xref: Beilstein:1728046 "Beilstein Registry Number" is_a: CHEBI:36031 [Term] id: CHEBI:36032 name: tetracosenoic acid synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H46O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:27283 [Term] id: CHEBI:44247 name: nervonic acid alt_id: CHEBI:44244 alt_id: CHEBI:7526 synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(15Z)-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-15-Tetracosenoic acid" RELATED [KEGG COMPOUND:] synonym: "cis-15-tetracosenoic acid" RELATED [CBN:] synonym: "cis-Delta(15)-tetracosenoic acid" RELATED [ChEBI:] synonym: "Nervonic acid" EXACT [KEGG COMPOUND:] synonym: "selacholeic acid" RELATED [ChEBI:] synonym: "C24H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:1728551 "Beilstein Registry Number" xref: ChemIDplus:506-37-6 "CAS Registry Number" xref: KEGG COMPOUND:506-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C08323 "KEGG COMPOUND" is_a: CHEBI:36032 [Term] id: CHEBI:36033 name: icosatetraenoic acid synonym: "icosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27283 is_a: CHEBI:26208 is_a: CHEBI:23899 [Term] id: CHEBI:15843 name: arachidonic acid alt_id: CHEBI:40501 alt_id: CHEBI:2799 alt_id: CHEBI:22608 synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "Arachidonsaeure" RELATED [ChEBI:] synonym: "ARACHIDONIC ACID" EXACT [MSDchem:] synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "Arachidonic acid" EXACT [KEGG COMPOUND:] synonym: "cis-5,8,11,14-Eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1913991 "Beilstein Registry Number" xref: ChemIDplus:506-32-1 "CAS Registry Number" xref: NIST Chemistry WebBook:506-32-1 "CAS Registry Number" xref: Gmelin:58972 "Gmelin Registry Number" xref: MSDchem:ACD "MSDchem" xref: KEGG COMPOUND:506-32-1 "CAS Registry Number" xref: KEGG COMPOUND:C00219 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030001 "LIPID MAPS instance" is_a: CHEBI:23899 is_a: CHEBI:36033 is_a: CHEBI:36306 relationship: has_parent_hydride CHEBI:37834 relationship: is_conjugate_acid_of CHEBI:32395 [Term] id: CHEBI:2700 name: anandamide synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" RELATED [ChemIDplus:] synonym: "N-arachidonoyl-2-hydroxyethylamide" RELATED [ChemIDplus:] synonym: "Anandamide" EXACT [KEGG COMPOUND:] synonym: "Arachidonylethanolamide" RELATED [KEGG COMPOUND:] synonym: "N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide" RELATED [KEGG COMPOUND:] synonym: "arachidonoyl ethanolamide" RELATED [ChemIDplus:] synonym: "C22H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-/f/h23H" RELATED InChI [ChEBI:] xref: Beilstein:7079463 "Beilstein Registry Number" xref: ChemIDplus:94421-68-8 "CAS Registry Number" xref: KEGG COMPOUND:94421-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C11695 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:34185 name: 19(S)-HETE synonym: "(19S)-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "(19S)-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(19S)-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "19(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:3059697 "Beilstein Registry Number" xref: KEGG COMPOUND:79551-85-2 "CAS Registry Number" xref: KEGG COMPOUND:C14749 "KEGG COMPOUND" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:34306 name: 20-HETE synonym: "(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-HETE" EXACT [KEGG COMPOUND:] synonym: "20-HETE" EXACT [LIPID MAPS:] synonym: "20-Hete" EXACT [ChemIDplus:] synonym: "20-Hydroxy arachidonic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:4693091 "Beilstein Registry Number" xref: ChemIDplus:79551-86-3 "CAS Registry Number" xref: KEGG COMPOUND:79551-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C14748 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060009 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36306 relationship: has_functional_parent CHEBI:15843 is_a: CHEBI:35868 is_a: CHEBI:36275 [Term] id: CHEBI:6497 name: lipoxins def: "Lipoxygenase interaction products: conjugated tetraenes formed from arachidonic acid by the action of two lipoxygenases." [] synonym: "LX" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0304 "LIPID MAPS class" is_a: CHEBI:23899 relationship: has_functional_parent CHEBI:15843 [Term] id: CHEBI:6498 name: lipoxin A4 synonym: "(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5S,6R-LipoxinA4" RELATED [LIPID MAPS:] synonym: "LXA4" RELATED [KEGG COMPOUND:] synonym: "LXA4" RELATED [ChEBI:] synonym: "Lipoxin A4" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06314 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03040001 "LIPID MAPS instance" is_a: CHEBI:6497 [Term] id: CHEBI:6499 name: lipoxin B4 synonym: "(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5,14,15-Thet" RELATED [ChemIDplus:] synonym: "5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "LXB4" RELATED [KEGG COMPOUND:] synonym: "LXB4" RELATED [ChEBI:] synonym: "Lipoxin B4" EXACT [KEGG COMPOUND:] synonym: "LipoxinB4" RELATED [LIPID MAPS:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\\C=C\\[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:92950-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C06315 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03040002 "LIPID MAPS instance" is_a: CHEBI:6497 [Term] id: CHEBI:36220 name: lipoxin C4 synonym: "15(S)-hydroxy-Delta(13)-trans-leukotriene C3" RELATED [ChEBI:] synonym: "15-Hydroxy-delta-13-leukotriene C3" RELATED [ChemIDplus:] synonym: "15-OH-Ltc3" RELATED [ChemIDplus:] synonym: "5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (1R-(1R*,1(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "LXC4" RELATED [ChEBI:] synonym: "C30H47N3O10S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1/f/h32-33,37,39,42H" RELATED InChI [ChEBI:] xref: ChemIDplus:85951-62-8 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:36221 name: lipoxin D4 synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-L-cysteinyl)-, (1R-(1R*(S*),2E,4E,6Z,8E,10S*))-" RELATED [ChemIDplus:] synonym: "LXD4" RELATED [ChEBI:] synonym: "C25H40N2O7S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1/f/h27,30,32H" RELATED InChI [ChEBI:] xref: ChemIDplus:85994-54-3 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:36222 name: lipoxin E4 synonym: "(5S,6R,7E,9E,11Z,13E,15S)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,9,11,13-Eicosatetraenoic acid, 6-((2-amino-2-carboxyethyl)thio)-5,15-dihydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,13E,15R*))-" RELATED [ChemIDplus:] synonym: "S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "LXE4" RELATED [ChEBI:] synonym: "Lipoxin E4" EXACT [ChemIDplus:] synonym: "C23H37NO6S" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)/C=C/C=C\\C=C\\C=C\\[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1/f/h27,29H" RELATED InChI [ChEBI:] xref: ChemIDplus:85963-48-0 "CAS Registry Number" is_a: CHEBI:6497 [Term] id: CHEBI:36035 name: icosa-5,8,11,13-tetraenoic acid synonym: "eicosa-5,8,11,13-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15558 name: 15(S)-HETE alt_id: CHEBI:18507 alt_id: CHEBI:147 alt_id: CHEBI:10824 synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15S-HETE" RELATED [LIPID MAPS:] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [ChEBI:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "15(S)-HETE" EXACT [IntEnz:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2470466 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03060001 "LIPID MAPS instance" xref: KEGG COMPOUND:54845-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C04742 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36035 is_a: CHEBI:35868 is_a: CHEBI:36275 [Term] id: CHEBI:15559 name: 15-oxo-ETE alt_id: CHEBI:19155 alt_id: CHEBI:11326 alt_id: CHEBI:761 synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Kete" RELATED [ChemIDplus:] synonym: "15-Oxo-ETE" EXACT [LIPID MAPS:] synonym: "15-oxo-ETE" EXACT [IntEnz:] synonym: "(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Oxo-5,8,11-cis-13-trans-icosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-OxoETE" RELATED [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:81416-72-0 "CAS Registry Number" xref: LIPID MAPS:LMFA03060051 "LIPID MAPS instance" xref: KEGG COMPOUND:81416-72-0 "CAS Registry Number" xref: KEGG COMPOUND:C04577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36035 is_a: CHEBI:35871 [Term] id: CHEBI:15628 name: 15(S)-HPETE alt_id: CHEBI:10920 alt_id: CHEBI:758 alt_id: CHEBI:19152 alt_id: CHEBI:18594 alt_id: CHEBI:18595 alt_id: CHEBI:36041 synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15S-HpETE" RELATED [LIPID MAPS:] synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [IntEnz:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "15-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "15-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03060014 "LIPID MAPS instance" xref: KEGG COMPOUND:C05966 "KEGG COMPOUND" is_a: CHEBI:24644 relationship: has_functional_parent CHEBI:36035 [Term] id: CHEBI:36038 name: icosa-7,9,11,14-tetraenoic acid synonym: "eicosa-7,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCC(O)=O)=CC([H])=CC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15650 name: leukotriene E4 alt_id: CHEBI:261 alt_id: CHEBI:25027 alt_id: CHEBI:6424 alt_id: CHEBI:10936 alt_id: CHEBI:18612 synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "LTE4" RELATED [KEGG COMPOUND:] synonym: "Leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "leukotriene E4" EXACT [IntEnz:] synonym: "C23H37NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1/f/h26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:75715-89-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03020002 "LIPID MAPS instance" xref: KEGG COMPOUND:C05952 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:35868 is_a: CHEBI:25029 [Term] id: CHEBI:28700 name: 20-hydroxy-leukotriene E4 alt_id: CHEBI:11660 alt_id: CHEBI:19798 alt_id: CHEBI:1291 synonym: "(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "20-hydroxy-leukotriene E4" EXACT [IntEnz:] synonym: "20-hydroxy-leukotriene E4" EXACT [ChEBI:] synonym: "20-Hydroxy-leukotriene E4" EXACT [KEGG COMPOUND:] synonym: "20-OH-LTE4" RELATED [KEGG COMPOUND:] synonym: "20-OH-Leukotriene E4" RELATED [KEGG COMPOUND:] synonym: "C23H37NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1/f/h27,29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:111844-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C03577 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15650 [Term] id: CHEBI:16978 name: leukotriene C4 alt_id: CHEBI:6422 alt_id: CHEBI:25025 alt_id: CHEBI:14504 synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "5S,6R-Ltc(sub 4)" RELATED [ChemIDplus:] synonym: "5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "L-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "LTC (sub 4)" RELATED [ChemIDplus:] synonym: "LTC4" RELATED [LIPID MAPS:] synonym: "LTC4" RELATED [ChEBI:] synonym: "Leukotriene C4" EXACT [KEGG COMPOUND:] synonym: "leukotriene C4" EXACT [IntEnz:] synonym: "C30H47N3O9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1/f/h32-33,36,38,41H" RELATED InChI [ChEBI:] xref: ChemIDplus:72025-60-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03020003 "LIPID MAPS instance" xref: KEGG COMPOUND:72025-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C02166 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:25029 [Term] id: CHEBI:28666 name: leukotriene D4 alt_id: CHEBI:6423 alt_id: CHEBI:25026 synonym: "(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine" RELATED [ChemIDplus:] synonym: "5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "LTD4" RELATED [KEGG COMPOUND:] synonym: "Leukotriene D4" EXACT [KEGG COMPOUND:] synonym: "C25H40N2O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1/f/h27,29,31H" RELATED InChI [ChEBI:] xref: ChemIDplus:73836-78-9 "CAS Registry Number" xref: LIPID MAPS:LMFA03020006 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:25029 [Term] id: CHEBI:27491 name: leukotriene F4 alt_id: CHEBI:25028 alt_id: CHEBI:6425 synonym: "5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Leukotriene F-4" RELATED [ChemIDplus:] synonym: "LTF4" RELATED [KEGG COMPOUND:] synonym: "Leukotriene F4" EXACT [KEGG COMPOUND:] synonym: "C28H44N2O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22+,23+,24-/m1/s1/f/h30,33,35,37H" RELATED InChI [ChEBI:] xref: ChemIDplus:83851-42-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03020009 "LIPID MAPS instance" xref: KEGG COMPOUND:C06462 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:25029 [Term] id: CHEBI:15651 name: leukotriene A4 alt_id: CHEBI:6420 alt_id: CHEBI:10937 alt_id: CHEBI:25023 alt_id: CHEBI:14503 synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-" RELATED [ChemIDplus:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "LTA4" RELATED [KEGG COMPOUND:] synonym: "Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyicosa-7,9,11,14-tetraenoate" RELATED [IntEnz:] synonym: "leukotriene A4" EXACT [IntEnz:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:72059-45-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03020023 "LIPID MAPS instance" xref: KEGG COMPOUND:72059-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C00909 "KEGG COMPOUND" is_a: CHEBI:25029 relationship: has_functional_parent CHEBI:36038 is_a: CHEBI:23931 [Term] id: CHEBI:28367 name: 4,5-leukotriene A4 alt_id: CHEBI:1748 alt_id: CHEBI:20275 synonym: "3-{(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Leukotriene A4" EXACT [KEGG COMPOUND:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02645 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15651 [Term] id: CHEBI:36039 name: icosa-5,8,10,14-tetraenoic acid synonym: "eicosa-5,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-13,15-16H,2-5,8-9,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:19138 name: 12-HETE synonym: "12-hydroxy-5,8,10,14-eicosatetraenoic acid" RELATED [ChEBI:] synonym: "12-hydroxy-5,8,10,14-icosatetraenoic acid" RELATED [ChEBI:] synonym: "C20H32O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36039 is_a: CHEBI:35868 [Term] id: CHEBI:34144 name: 12(R)-HETE synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "12R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14822 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060008 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: is_enantiomer_of CHEBI:34146 is_a: CHEBI:19138 [Term] id: CHEBI:34146 name: 12(S)-HETE synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "12S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2656104 "Beilstein Registry Number" xref: KEGG COMPOUND:54397-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C14777 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060007 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: is_enantiomer_of CHEBI:34144 is_a: CHEBI:19138 [Term] id: CHEBI:15626 name: 12(S)-HPETE alt_id: CHEBI:19137 alt_id: CHEBI:18593 alt_id: CHEBI:10907 alt_id: CHEBI:740 alt_id: CHEBI:250 synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-HpETE" RELATED [LIPID MAPS:] synonym: "12-Hpete" RELATED [ChemIDplus:] synonym: "12-Oohete" RELATED [ChemIDplus:] synonym: "Arachidonic acid omega-9 hydroperoxide" RELATED [ChemIDplus:] synonym: "omega-9 Hpaa" RELATED [ChemIDplus:] synonym: "omega-9-Hydroperoxyarachidonic acid" RELATED [ChemIDplus:] synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [IntEnz:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "12-Hydroperoxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyeicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "12-Hydroperoxyicosatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:67675-13-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03060042 "LIPID MAPS instance" xref: KEGG COMPOUND:C05965 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36039 relationship: is_enantiomer_of CHEBI:34145 is_a: CHEBI:24644 [Term] id: CHEBI:34145 name: 12(R)-HPETE synonym: "(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14812 "KEGG COMPOUND" is_a: CHEBI:24644 relationship: is_enantiomer_of CHEBI:15626 relationship: has_functional_parent CHEBI:36039 [Term] id: CHEBI:34151 name: 12-oxo-ETE synonym: "(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-KETE" RELATED [KEGG COMPOUND:] synonym: "12-OxoETE" RELATED [KEGG COMPOUND:] synonym: "12-oxo-ETE" EXACT [LIPID MAPS:] synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:108437-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C14807 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060019 "LIPID MAPS instance" is_a: CHEBI:35871 relationship: has_functional_parent CHEBI:36039 [Term] id: CHEBI:36040 name: icosa-6,8,11,14-tetraenoic acid synonym: "eicosa-6,8,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCC(O)=O)=CC([H])=CCC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:28209 name: 5(S)-HETE alt_id: CHEBI:20581 alt_id: CHEBI:2068 synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-HETE" RELATED [ChemIDplus:] synonym: "5S-HETE" RELATED [LIPID MAPS:] synonym: "6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-" RELATED [ChemIDplus:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "5-HETE" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxyeicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:4691533 "Beilstein Registry Number" xref: ChemIDplus:70608-72-9 "CAS Registry Number" xref: LIPID MAPS:LMFA03060002 "LIPID MAPS instance" xref: KEGG COMPOUND:70608-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C04805 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36040 is_a: CHEBI:35868 is_a: CHEBI:36275 [Term] id: CHEBI:15632 name: 5(S)-HPETE alt_id: CHEBI:20573 alt_id: CHEBI:18601 alt_id: CHEBI:10924 alt_id: CHEBI:2061 synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5S-HpETE" RELATED [LIPID MAPS:] synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" RELATED [IntEnz:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "5(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate" RELATED [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03060012 "LIPID MAPS instance" xref: KEGG COMPOUND:C05356 "KEGG COMPOUND" is_a: CHEBI:24644 relationship: has_functional_parent CHEBI:36040 [Term] id: CHEBI:36042 name: icosa-5,9,11,14-tetraenoic acid synonym: "eicosa-5,9,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15629 name: 8(R)-HPETE alt_id: CHEBI:251 alt_id: CHEBI:18596 alt_id: CHEBI:10921 synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8R-HpETE" RELATED [LIPID MAPS:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "8(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [IntEnz:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03060037 "LIPID MAPS instance" xref: KEGG COMPOUND:C04822 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34487 is_a: CHEBI:24644 [Term] id: CHEBI:34487 name: 8(S)-HPETE synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C/C=C\\C=C\\[C@H](C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14823 "KEGG COMPOUND" is_a: CHEBI:24644 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:15629 [Term] id: CHEBI:34484 name: 8(R)-HETE synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "8R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14824 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060021 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34486 [Term] id: CHEBI:34486 name: 8(S)-HETE synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "8(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "8S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:4688095 "Beilstein Registry Number" xref: KEGG COMPOUND:98462-03-4 "CAS Registry Number" xref: KEGG COMPOUND:C14776 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060006 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36042 relationship: is_enantiomer_of CHEBI:34484 [Term] id: CHEBI:36045 name: icosa-6,8,10,14-tetraenoic acid synonym: "eicosa-6,8,10,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:15647 name: leukotriene B4 alt_id: CHEBI:6421 alt_id: CHEBI:25024 alt_id: CHEBI:10933 synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid" RELATED [ChemIDplus:] synonym: "5,12-Dihete" RELATED [ChEBI:] synonym: "5,12-Hete" RELATED [ChemIDplus:] synonym: "5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "LTB4" RELATED [ChemIDplus:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "Leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [ChEBI:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" RELATED [ChEBI:] synonym: "leukotriene B4" EXACT [IntEnz:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:71160-24-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03020001 "LIPID MAPS instance" xref: KEGG COMPOUND:71160-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C02165 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:35972 is_a: CHEBI:25029 [Term] id: CHEBI:27562 name: 20-hydroxy-20-oxo-leukotriene B4 alt_id: CHEBI:19794 alt_id: CHEBI:1289 synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-carboxy-LTB4" RELATED [LIPID MAPS:] synonym: "20-COOH-LTB4" RELATED [KEGG COMPOUND:] synonym: "20-COOH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "20-Carboxy-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CCCC(O)=O)/C=C\\C=C\\C=C\\[C@H](O)C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1/f/h23,25H" RELATED InChI [ChEBI:] xref: ChemIDplus:80434-82-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03020016 "LIPID MAPS instance" xref: KEGG COMPOUND:C05950 "KEGG COMPOUND" is_a: CHEBI:36046 relationship: has_functional_parent CHEBI:15647 [Term] id: CHEBI:27814 name: 12-dehydro-leukotriene B4 alt_id: CHEBI:742 alt_id: CHEBI:19140 synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Oxo-ltb4" RELATED [ChemIDplus:] synonym: "12-Oxoleukotriene B4" RELATED [ChemIDplus:] synonym: "12-oxo-LTB4" RELATED [LIPID MAPS:] synonym: "5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid" RELATED [LIPID MAPS:] synonym: "12-Keto-LTB4" RELATED [KEGG COMPOUND:] synonym: "12-Keto-leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:136696-10-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03020024 "LIPID MAPS instance" xref: KEGG COMPOUND:C05949 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36045 is_a: CHEBI:35868 is_a: CHEBI:35871 relationship: has_functional_parent CHEBI:15647 [Term] id: CHEBI:15646 name: 20-hydroxy-leukotriene B4 alt_id: CHEBI:10932 alt_id: CHEBI:1293 alt_id: CHEBI:19796 synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "20-hydroxy-LTB4" RELATED [LIPID MAPS:] synonym: "20-hydroxy-leukotriene B4" EXACT [IntEnz:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate" RELATED [KEGG COMPOUND:] synonym: "20-Hydroxy-leukotriene B4" EXACT [KEGG COMPOUND:] synonym: "20-OH-LTB4" RELATED [KEGG COMPOUND:] synonym: "20-OH-Leukotriene B4" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03020018 "LIPID MAPS instance" xref: KEGG COMPOUND:C04853 "KEGG COMPOUND" is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:15647 [Term] id: CHEBI:36232 name: icosa-5,7,11,14-tetraenoic acid synonym: "eicosa-5,7,11,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:34497 name: 9(S)-HPETE synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36232 is_a: CHEBI:24644 [Term] id: CHEBI:34495 name: 9(S)-HETE synonym: "(5Z,7E,9S,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HETE" EXACT [KEGG COMPOUND:] synonym: "9S-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C\\C=C/C\\C=C/CCCCCF)\\C=C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H31FO3/c21-18-14-10-5-3-1-2-4-7-11-15-19(22)16-12-8-6-9-13-17-20(23)24/h1-2,6-8,11-12,16,19,22H,3-5,9-10,13-15,17-18H2,(H,23,24)/b2-1-,8-6-,11-7-,16-12+/t19-/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107656-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C14779 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060027 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36232 [Term] id: CHEBI:36302 name: icosa-5,8,12,14-tetraenoic acid synonym: "eicosa-5,8,12,14-tetraenoic acid" RELATED [ChEBI:] synonym: "icosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:34126 name: 11(R)-HETE synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "11(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "11R-HETE" RELATED [LIPID MAPS:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC/C=C\\C=C\\[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:5277419 "Beilstein Registry Number" xref: KEGG COMPOUND:73347-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14780 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03060028 "LIPID MAPS instance" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36302 [Term] id: CHEBI:34127 name: 11(R)-HPETE synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "11(R)-HPETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC/C=C\\C=C\\[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14820 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36302 is_a: CHEBI:24644 [Term] id: CHEBI:36306 name: icosa-5,8,11,14-tetraenoic acid synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36033 [Term] id: CHEBI:34162 name: 16(R)-HETE synonym: "(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "16(R)-HETE" EXACT [KEGG COMPOUND:] synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@@H](O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14778 "KEGG COMPOUND" is_a: CHEBI:35868 is_a: CHEBI:36275 relationship: has_functional_parent CHEBI:36306 [Term] id: CHEBI:39246 name: nonadecanoic acid synonym: "n-nonadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nonadecylic acid" RELATED [ChEBI:] synonym: "C19H38O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:1786261 "Beilstein Registry Number" xref: ChemIDplus:646-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:646-30-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01010019 "LIPID MAPS instance" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:39248 name: henicosanoic acid synonym: "heneicosanoic acid" RELATED [ChemIDplus:] synonym: "henicosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "n-heneicosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C21H42O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:1711889 "Beilstein Registry Number" xref: ChemIDplus:2363-71-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2363-71-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01010021 "LIPID MAPS instance" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:42394 name: tricosanoic acid alt_id: CHEBI:39419 alt_id: CHEBI:42392 synonym: "n-tricosanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "tricosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H46O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:1795192 "Beilstein Registry Number" xref: ChemIDplus:2433-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2433-96-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010023 "LIPID MAPS instance" xref: MSDchem:F23 "MSDchem" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:39420 name: pentacosanoic acid synonym: "pentacosanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H50O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] xref: Beilstein:1797903 "Beilstein Registry Number" xref: ChemIDplus:506-38-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance" is_a: CHEBI:39418 is_a: CHEBI:27283 [Term] id: CHEBI:30813 name: decanoic acid alt_id: CHEBI:4347 alt_id: CHEBI:41906 alt_id: CHEBI:23572 synonym: "n-decanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]8-COOH" RELATED [IUPAC:] synonym: "Dekansaeure" RELATED [ChEBI:] synonym: "Kaprinsaeure" RELATED [ChEBI:] synonym: "capric acid" RELATED [NIST Chemistry WebBook:] synonym: "caprinic acid" RELATED [NIST Chemistry WebBook:] synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "decoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Decanoic acid" EXACT [KEGG COMPOUND:] synonym: "Decylic acid" RELATED [KEGG COMPOUND:] synonym: "n-Capric acid" RELATED [KEGG COMPOUND:] synonym: "DECANOIC ACID" EXACT [MSDchem:] synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1754556 "Beilstein Registry Number" xref: ChemIDplus:334-48-5 "CAS Registry Number" xref: NIST Chemistry WebBook:334-48-5 "CAS Registry Number" xref: Gmelin:69184 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010010 "LIPID MAPS instance" xref: KEGG COMPOUND:334-48-5 "CAS Registry Number" xref: KEGG COMPOUND:C01571 "KEGG COMPOUND" xref: MSDchem:DKA "MSDchem" is_a: CHEBI:15904 relationship: is_conjugate_acid_of CHEBI:27689 is_a: CHEBI:39418 relationship: has_parent_hydride CHEBI:41808 [Term] id: CHEBI:17409 name: 10-hydroxydecanoic acid alt_id: CHEBI:702 alt_id: CHEBI:19113 synonym: "10-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Hydroxydecanoate" RELATED [KEGG COMPOUND:] synonym: "10-Hydroxydecanoic acid" EXACT [KEGG COMPOUND:] synonym: "C10H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1679-53-4 "CAS Registry Number" xref: Beilstein:1705390 "Beilstein Registry Number" xref: KEGG COMPOUND:1679-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C02774 "KEGG COMPOUND" xref: ChemIDplus:1679-53-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:10615 relationship: is_conjugate_acid_of CHEBI:11305 [Term] id: CHEBI:17130 name: 10-oxodecanoic acid alt_id: CHEBI:707 alt_id: CHEBI:19116 alt_id: CHEBI:11307 synonym: "10-hydroxycapric acid" RELATED [ChEBI:] synonym: "10-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-formylnonanoic acid" RELATED [ChemIDplus:] synonym: "10-Oxodecanoate" RELATED [KEGG COMPOUND:] synonym: "10-oxodecanoic acid" EXACT [IntEnz:] synonym: "C10H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1766800 "Beilstein Registry Number" xref: KEGG COMPOUND:C02217 "KEGG COMPOUND" xref: ChemIDplus:5578-80-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:35871 is_a: CHEBI:26643 [Term] id: CHEBI:37157 name: 3-oxodecanoic acid synonym: "3-ketodecanoic acid" RELATED [ChEBI:] synonym: "3-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1769971 "Beilstein Registry Number" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:30813 [Term] id: CHEBI:28325 name: (S)-3-hydroxydecanoyl-CoA alt_id: CHEBI:418 alt_id: CHEBI:18779 synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxydecanoyl-coenzyme A" RELATED [ChemIDplus:] synonym: "(S)-3-Hydroxydecanoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "(S)-Hydroxydecanoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "C31H54N7O18P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] xref: ChemIDplus:79171-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C05264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30813 relationship: has_functional_parent CHEBI:37371 [Term] id: CHEBI:37371 name: (S)-3-hydroxydecanoic acid synonym: "(3S)-3-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1723418 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30813 is_a: CHEBI:35969 [Term] id: CHEBI:23574 name: decanoyl group synonym: "CH3-[CH2]8-CO-" RELATED [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "caprinyl" RELATED [ChEBI:] synonym: "caproyl" RELATED [CBN:] synonym: "decanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:30813 [Term] id: CHEBI:24548 name: hexadecenoic acid synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:28716 name: palmitoleic acid alt_id: CHEBI:44696 alt_id: CHEBI:25836 alt_id: CHEBI:7897 synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus:] synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI:] synonym: "palmitolinoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "zoomaric acid" RELATED [EuroFIR:] synonym: "PALMITOLEIC ACID" EXACT [MSDchem:] synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Palmitoleic acid" EXACT [KEGG COMPOUND:] synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C16H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" RELATED InChI [ChEBI:] xref: Beilstein:1725389 "Beilstein Registry Number" xref: NIST Chemistry WebBook:373-49-9 "CAS Registry Number" xref: MSDchem:PAM "MSDchem" xref: ChemIDplus:373-49-9 "CAS Registry Number" xref: KEGG COMPOUND:373-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C08362 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32372 is_a: CHEBI:24548 [Term] id: CHEBI:35464 name: (Z)-hexadec-11-enoic acid synonym: "(11Z)-hexadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:1868541 "Beilstein Registry Number" xref: ChemIDplus:2271-34-3 "CAS Registry Number" is_a: CHEBI:24548 [Term] id: CHEBI:35465 name: (Z)-hexadec-7-enoic acid synonym: "(7Z)-hexadec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-7-hexadecenoic acid" RELATED [ChemIDplus:] synonym: "C16H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:1909930 "Beilstein Registry Number" xref: ChemIDplus:2416-19-5 "CAS Registry Number" is_a: CHEBI:24548 [Term] id: CHEBI:37252 name: (E)-hexadec-2-enoic acid synonym: "(2E)-hexadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-palmitoleic acid" RELATED [LIPID MAPS:] synonym: "Gaidic acid" RELATED [LIPID MAPS:] synonym: "C16H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:1708187 "Beilstein Registry Number" xref: ChemIDplus:25447-95-4 "CAS Registry Number" is_a: CHEBI:24548 [Term] id: CHEBI:25634 name: octadecenoic acid synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:26764-26-1 "CAS Registry Number" is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:36021 name: octadec-9-enoic acid synonym: "9-octadecenoic acid" RELATED [ChemIDplus:] synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1726541 "Beilstein Registry Number" xref: ChemIDplus:2027-47-6 "CAS Registry Number" xref: NIST Chemistry WebBook:2027-47-6 "CAS Registry Number" is_a: CHEBI:25634 relationship: has_parent_hydride CHEBI:37605 [Term] id: CHEBI:27997 name: elaidic acid alt_id: CHEBI:23903 alt_id: CHEBI:42209 alt_id: CHEBI:10546 synonym: "trans-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "Elaidinsaeure" RELATED [ChEBI:] synonym: "9-OCTADECENOIC ACID" RELATED [MSDchem:] synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-Oleic acid" RELATED [KEGG COMPOUND:] synonym: "9-Octadecenoic acid, (E)-" RELATED [KEGG COMPOUND:] synonym: "9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Acide elaidique" RELATED [KEGG COMPOUND:] synonym: "D9-trans-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Elaidic acid" EXACT [KEGG COMPOUND:] synonym: "Elaidinsaure" RELATED [KEGG COMPOUND:] synonym: "trans-9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-D9-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Elaidic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Oleic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:112-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-79-8 "CAS Registry Number" xref: Gmelin:171874 "Gmelin Registry Number" xref: Beilstein:1726543 "Beilstein Registry Number" xref: MSDchem:ELA "MSDchem" xref: KEGG COMPOUND:112-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C01712 "KEGG COMPOUND" is_a: CHEBI:36021 relationship: has_parent_hydride CHEBI:37607 [Term] id: CHEBI:46902 name: cholesteryl elaidate synonym: "(3beta)-cholest-5-en-3-yl (9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C\\CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3229821 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27997 is_a: CHEBI:46900 [Term] id: CHEBI:16196 name: oleic acid alt_id: CHEBI:25664 alt_id: CHEBI:44741 alt_id: CHEBI:7741 synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-9-octadecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(9)-octadecenoic acid" RELATED [ChemIDplus:] synonym: "Oelsaeure" RELATED [ChEBI:] synonym: "OLEIC ACID" EXACT [MSDchem:] synonym: "(9Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-Octadec-9-enoic acid" RELATED [KEGG COMPOUND:] synonym: "Oleic acid" EXACT [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H" RELATED InChI [ChEBI:] xref: Gmelin:109551 "Gmelin Registry Number" xref: ChemIDplus:112-80-1 "CAS Registry Number" xref: NIST Chemistry WebBook:112-80-1 "CAS Registry Number" xref: Beilstein:1726542 "Beilstein Registry Number" xref: Gmelin:57556 "Gmelin Registry Number" xref: MSDchem:OLA "MSDchem" xref: KEGG COMPOUND:112-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C00712 "KEGG COMPOUND" is_a: CHEBI:36021 relationship: has_parent_hydride CHEBI:37604 relationship: is_conjugate_acid_of CHEBI:30823 [Term] id: CHEBI:28592 name: ricinoleic acid alt_id: CHEBI:8854 alt_id: CHEBI:26575 synonym: "(9Z,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-hydroxyoleic acid" RELATED [ChemIDplus:] synonym: "ricinolic acid" RELATED [ChemIDplus:] synonym: "(9Z)-(12S)-Hydroxyoctadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxy-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxy-cis-9-octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Ricinoleic acid" EXACT [KEGG COMPOUND:] synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:141-22-0 "CAS Registry Number" xref: Beilstein:1727811 "Beilstein Registry Number" xref: KEGG COMPOUND:141-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C08365 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16196 is_a: CHEBI:24654 [Term] id: CHEBI:25667 name: oleoyl group synonym: "(9Z)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "cis-9-octadecenoyl" RELATED [CBN:] synonym: "Ole" RELATED [CBN:] synonym: "oleoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:16196 [Term] id: CHEBI:46898 name: cholesteryl oleate alt_id: CHEBI:34634 alt_id: CHEBI:39859 synonym: "(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-en-3-yl (9Z)-9-octadecenoate" RELATED [NIST Chemistry WebBook:] synonym: "cholesteryl cis-9-octadecenoate" RELATED [ChemIDplus:] synonym: "oleoylcholesterol" RELATED [ChemIDplus:] synonym: "Cholest-5-en-3-beta-yl oleate" RELATED [KEGG COMPOUND:] synonym: "Cholesteryl cis-9-octadecenoate" RELATED [KEGG COMPOUND:] synonym: "Cholesteryl oleate" EXACT [KEGG COMPOUND:] synonym: "CHOLESTERYL OLEATE" EXACT [MSDchem:] synonym: "C45H78O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2343071 "Beilstein Registry Number" xref: ChemIDplus:303-43-5 "CAS Registry Number" xref: NIST Chemistry WebBook:303-43-5 "CAS Registry Number" xref: KEGG COMPOUND:303-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C14641 "KEGG COMPOUND" xref: MSDchem:2OB "MSDchem" is_a: CHEBI:46900 relationship: has_functional_parent CHEBI:16196 [Term] id: CHEBI:38299 name: vernolic acid synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-12,13-epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:23931 relationship: has_functional_parent CHEBI:36021 [Term] id: CHEBI:27706 name: (+)-vernolic acid alt_id: CHEBI:9964 alt_id: CHEBI:27282 synonym: "CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:38299 relationship: is_enantiomer_of CHEBI:38300 [Term] id: CHEBI:38300 name: (-)-vernolic acid synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:86881 "Beilstein Registry Number" is_a: CHEBI:38299 relationship: is_enantiomer_of CHEBI:27706 [Term] id: CHEBI:36022 name: octadec-6-enoic acid is_a: CHEBI:25634 [Term] id: CHEBI:28194 name: petroselinic acid alt_id: CHEBI:8032 alt_id: CHEBI:25945 synonym: "(6Z)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-6-octadecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(6)-octadecenoic acid" RELATED [ChEBI:] synonym: "(6Z)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Petroselinic acid" EXACT [KEGG COMPOUND:] synonym: "cis-6-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCC\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-" RELATED InChI [ChEBI:] xref: Beilstein:1726527 "Beilstein Registry Number" xref: ChemIDplus:593-39-5 "CAS Registry Number" xref: NIST Chemistry WebBook:593-39-5 "CAS Registry Number" xref: KEGG COMPOUND:593-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C08363 "KEGG COMPOUND" is_a: CHEBI:36022 [Term] id: CHEBI:30829 name: petroselaidic acid synonym: "(6E)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Delta(6)-octadecenoic acid" RELATED [ChEBI:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+" RELATED InChI [ChEBI:] xref: Beilstein:1726528 "Beilstein Registry Number" xref: ChemIDplus:4712-34-9 "CAS Registry Number" is_a: CHEBI:36022 [Term] id: CHEBI:36023 name: octadec-11-enoic acid is_a: CHEBI:25634 [Term] id: CHEBI:28727 name: trans-vaccenic acid alt_id: CHEBI:9918 alt_id: CHEBI:27260 synonym: "(11E)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "(11E)-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Vaccenic acid" RELATED [KEGG COMPOUND:] synonym: "trans-11-Octadecenoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+" RELATED InChI [ChEBI:] xref: Beilstein:1726566 "Beilstein Registry Number" xref: ChemIDplus:693-72-1 "CAS Registry Number" xref: NIST Chemistry WebBook:693-72-1 "CAS Registry Number" xref: KEGG COMPOUND:693-72-1 "CAS Registry Number" xref: KEGG COMPOUND:C08367 "KEGG COMPOUND" is_a: CHEBI:36023 [Term] id: CHEBI:30826 name: cis-vaccenic acid synonym: "(11Z)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-11-octadecenoic acid" RELATED [ChemIDplus:] synonym: "C18H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-" RELATED InChI [ChEBI:] xref: Beilstein:1726565 "Beilstein Registry Number" xref: ChemIDplus:506-17-2 "CAS Registry Number" xref: NIST Chemistry WebBook:506-17-2 "CAS Registry Number" is_a: CHEBI:36023 [Term] id: CHEBI:36001 name: heptadecenoic acids is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:36003 name: decenoic acid synonym: "decenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:32380 name: obtusilic acid synonym: "(4Z)-dec-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-decenoic acid" RELATED [ChemIDplus:] synonym: "4-decenoic acid" RELATED [ChemIDplus:] synonym: "cis-4-decenoic acid" RELATED [ChEBI:] synonym: "cis-Delta(4)-decenoic acid" RELATED [ChEBI:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1722691 "Beilstein Registry Number" xref: ChemIDplus:505-90-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030031 "LIPID MAPS instance" is_a: CHEBI:36003 [Term] id: CHEBI:32381 name: caproleic acid synonym: "9-decenoic acid" RELATED [ChemIDplus:] synonym: "Delta(9)-decenoic acid" RELATED [ChEBI:] synonym: "dec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:14436-32-9 "CAS Registry Number" xref: Beilstein:1756396 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030033 "LIPID MAPS instance" is_a: CHEBI:36003 [Term] id: CHEBI:37809 name: trans-dec-3-enoic acid synonym: "(3E)-dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-Decenoic acid" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1722688 "Beilstein Registry Number" xref: ChemIDplus:53678-20-9 "CAS Registry Number" is_a: CHEBI:36003 [Term] id: CHEBI:36004 name: tetradecenoic acid synonym: "tetradecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:15904 is_a: CHEBI:25413 [Term] id: CHEBI:27781 name: myristoleic acid alt_id: CHEBI:25454 alt_id: CHEBI:7058 synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Delta(9)-tetradecenoic acid" RELATED [ChEBI:] synonym: "(9Z)-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "(Z)-Tetradec-9-enoic acid" RELATED [KEGG COMPOUND:] synonym: "9-Tetradecenoic acid" RELATED [KEGG COMPOUND:] synonym: "Myristoleic acid" EXACT [KEGG COMPOUND:] synonym: "C14H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:1724311 "Beilstein Registry Number" xref: ChemIDplus:544-64-9 "CAS Registry Number" xref: KEGG COMPOUND:544-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C08322 "KEGG COMPOUND" is_a: CHEBI:36004 relationship: is_conjugate_acid_of CHEBI:32370 [Term] id: CHEBI:37271 name: trans-tetradec-2-enoic acid synonym: "(2E)-tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:1935500 "Beilstein Registry Number" is_a: CHEBI:36004 [Term] id: CHEBI:38331 name: tetradec-11-enoic acid synonym: "tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC)=C([H])CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:36004 [Term] id: CHEBI:37274 name: trans-tetradec-11-enoic acid synonym: "(11E)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3+/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:8394021 "Beilstein Registry Number" is_a: CHEBI:38331 [Term] id: CHEBI:37273 name: cis-tetradec-11-enoic acid synonym: "(11Z)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H26O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:8394020 "Beilstein Registry Number" is_a: CHEBI:38331 [Term] id: CHEBI:24545 name: hexadecatrienoic acids is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:22340 name: all-cis-7,1-,13-hexadecatrienoic acid is_a: CHEBI:24545 [Term] id: CHEBI:27105 name: tridecadienoic acids is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:36024 name: trideca-2,6-dienoic acid is_a: CHEBI:27105 [Term] id: CHEBI:15580 name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid alt_id: CHEBI:180 alt_id: CHEBI:10856 alt_id: CHEBI:18541 synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [IntEnz:] synonym: "(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" RELATED [ChEBI:] synonym: "C16H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04834 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36024 is_a: CHEBI:23931 [Term] id: CHEBI:25627 name: octadecadienoic acid synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:26764-25-0 "CAS Registry Number" is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:17351 name: linoleic acid alt_id: CHEBI:6479 alt_id: CHEBI:25047 alt_id: CHEBI:42395 synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9Z,12Z-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "cis,cis-linoleic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(9,12)-octadecadienoic acid" RELATED [ChemIDplus:] synonym: "(9Z,12Z)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "9-cis,12-cis-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "Linoleic acid" EXACT [KEGG COMPOUND:] synonym: "(Z,Z)-9,12-octadecadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "LINOLEIC ACID" EXACT [MSDchem:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1727101 "Beilstein Registry Number" xref: Gmelin:57557 "Gmelin Registry Number" xref: ChemIDplus:60-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:60-33-3 "CAS Registry Number" xref: LIPID MAPS:LMFA01030120 "LIPID MAPS instance" xref: KEGG COMPOUND:60-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C01595 "KEGG COMPOUND" xref: MSDchem:EIC "MSDchem" is_a: CHEBI:25627 relationship: is_conjugate_acid_of CHEBI:30245 [Term] id: CHEBI:28932 name: laetisaric acid alt_id: CHEBI:6361 alt_id: CHEBI:20810 relationship: has_functional_parent CHEBI:17351 is_a: CHEBI:35868 [Term] id: CHEBI:34485 name: 8(R)-HPODE synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid" RELATED [IntEnz:] synonym: "(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "8(R)-HPODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14831 "KEGG COMPOUND" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:15658 name: 7(S),8(S)-DiHODE alt_id: CHEBI:10944 alt_id: CHEBI:267 synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" RELATED [IntEnz:] synonym: "(7S,8S)-DiHODE" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07354 "KEGG COMPOUND" is_a: CHEBI:36326 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:41509 name: cholesteryl linoleate synonym: "(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate" RELATED [ChemIDplus:] synonym: "(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHOLESTERYL LINOLEATE" EXACT [MSDchem:] synonym: "cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate" RELATED [ChemIDplus:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2343143 "Beilstein Registry Number" xref: ChemIDplus:604-33-1 "CAS Registry Number" xref: MSDchem:CLL "MSDchem" is_a: CHEBI:46903 relationship: has_functional_parent CHEBI:17351 [Term] id: CHEBI:50097 name: 13-hydroperoxylinoleic acid synonym: "(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13-Hpla" RELATED [ChemIDplus:] synonym: "C18H32O4" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC(OO)=CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15u/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:2278630 "Beilstein Registry Number" xref: ChemIDplus:34444-18-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17351 is_a: CHEBI:35923 [Term] id: CHEBI:24993 name: laballenic acid synonym: "5,6-octadecadienoic acid" RELATED [LIPID MAPS:] synonym: "Laballensaeure" RELATED [ChEBI:] synonym: "octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1911935 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030320 "LIPID MAPS instance" is_a: CHEBI:22355 is_a: CHEBI:25627 [Term] id: CHEBI:38401 name: (R)-laballenic acid synonym: "(5R)-octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-laballenic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4135449 "Beilstein Registry Number" is_a: CHEBI:24993 relationship: is_enantiomer_of CHEBI:38402 [Term] id: CHEBI:38402 name: (S)-laballenic acid synonym: "(5S)-octadeca-5,6-dienoic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:24993 relationship: is_enantiomer_of CHEBI:38401 [Term] id: CHEBI:36025 name: octadeca-9,11-dienoic acid synonym: "9,11-octadecadienoic acid" RELATED [ChEBI:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:25627 relationship: is_conjugate_acid_of CHEBI:38393 [Term] id: CHEBI:32798 name: 9-cis,11-trans-octadecadienoic acid alt_id: CHEBI:20825 alt_id: CHEBI:2339 synonym: "(9Z,11E)-octadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E)-Octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-" RELATED InChI [ChEBI:] xref: Beilstein:1726545 "Beilstein Registry Number" xref: KEGG COMPOUND:C04056 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17539 is_a: CHEBI:36025 [Term] id: CHEBI:19135 name: (13S)-12,13-epoxyoctadeca-9,11-dienoic acid synonym: "11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:23931 relationship: has_functional_parent CHEBI:36025 [Term] id: CHEBI:15654 name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid alt_id: CHEBI:263 alt_id: CHEBI:18618 alt_id: CHEBI:10940 synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "13(S)-EOD" RELATED [KEGG COMPOUND:] synonym: "(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid" RELATED [IntEnz:] synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@@H]1O/C1=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04594 "KEGG COMPOUND" is_a: CHEBI:19135 relationship: is_conjugate_acid_of CHEBI:18617 [Term] id: CHEBI:15655 name: 13(S)-HPODE alt_id: CHEBI:39536 alt_id: CHEBI:264 alt_id: CHEBI:18619 alt_id: CHEBI:18620 alt_id: CHEBI:10941 synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "13(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "13S-Hydroperoxy-9Z,11E-octadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid" RELATED [IntEnz:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:33964-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C04717 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36025 is_a: CHEBI:36329 [Term] id: CHEBI:36331 name: octadeca-10,12-dienoic acid synonym: "10,12-octadecadienoic acid" RELATED [ChEBI:] synonym: "octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:25627 [Term] id: CHEBI:44526 name: (10E,12Z)-octadeca-10,12-dienoic acid alt_id: CHEBI:38395 alt_id: CHEBI:44522 synonym: "(10E,12Z)-octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC/C=C\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+/f/h19H" RELATED InChI [ChEBI:] xref: MSDchem:ODD "MSDchem" is_a: CHEBI:36331 [Term] id: CHEBI:34498 name: 9(S)-HPODE synonym: "(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9(S)-HPOD" RELATED [KEGG COMPOUND:] synonym: "9(S)-HPODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(O)=O)OO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:29774-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C14827 "KEGG COMPOUND" is_a: CHEBI:36329 relationship: has_functional_parent CHEBI:44526 [Term] id: CHEBI:25635 name: octadecenynoic acids is_a: CHEBI:26208 is_a: CHEBI:15904 is_a: CHEBI:25380 [Term] id: CHEBI:16423 name: crepenynic acid alt_id: CHEBI:23407 alt_id: CHEBI:3913 alt_id: CHEBI:3912 synonym: "(9Z)-octadec-9-en-12-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-9-Octadecen-12-ynoic acid" RELATED [ChemIDplus:] synonym: "(Z)-9-Octadecen-12-ynoic acid" RELATED [KEGG COMPOUND:] synonym: "Crepenynic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC#CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-" RELATED InChI [ChEBI:] xref: ChemIDplus:2277-31-8 "CAS Registry Number" xref: KEGG COMPOUND:2277-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C07289 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:14030 is_a: CHEBI:25635 [Term] id: CHEBI:36034 name: octadecynoic acid synonym: "octadecynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:15904 [Term] id: CHEBI:28801 name: stearolic acid alt_id: CHEBI:9255 alt_id: CHEBI:20840 synonym: "9-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Delta(9)-octadecynoic acid" RELATED [ChEBI:] synonym: "octadec-9-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Stearolic acid" RELATED [KEGG COMPOUND:] synonym: "Stearolic acid" EXACT [KEGG COMPOUND:] synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1786634 "Beilstein Registry Number" xref: ChemIDplus:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:506-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C08459 "KEGG COMPOUND" xref: NIST Chemistry WebBook:506-24-1 "CAS Registry Number" is_a: CHEBI:36034 is_a: CHEBI:25380 [Term] id: CHEBI:38362 name: tariric acid synonym: "6-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Delta(6)-octadecynoic acid" RELATED [ChEBI:] synonym: "octadec-6-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCC#CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1726530 "Beilstein Registry Number" xref: NIST Chemistry WebBook:544-74-1 "CAS Registry Number" is_a: CHEBI:36034 [Term] id: CHEBI:38394 name: octadec-11-ynoic acid synonym: "11-octadecynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "octadec-11-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC#CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19220-40-7 "CAS Registry Number" is_a: CHEBI:36034 [Term] id: CHEBI:36971 name: dodecatrienoic acid synonym: "dodecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:15904 [Term] id: CHEBI:36972 name: dodeca-2,6,10-trienoic acid synonym: "dodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:36971 [Term] id: CHEBI:36969 name: farnesoic acid synonym: "3,7,11-trimethyldodeca-2,6,10-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O2" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:7548-13-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:36972 [Term] id: CHEBI:42504 name: pentadecanoic acid alt_id: CHEBI:39108 alt_id: CHEBI:42502 synonym: "n-pentadecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pentadecylic acid" RELATED [NIST Chemistry WebBook:] synonym: "PENTADECANOIC ACID" EXACT [MSDchem:] synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:1773831 "Beilstein Registry Number" xref: ChemIDplus:1002-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1002-84-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01010015 "LIPID MAPS instance" xref: MSDchem:F15 "MSDchem" is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:45919 name: tridecanoic acid alt_id: CHEBI:39247 alt_id: CHEBI:45916 synonym: "n-tridecanoic acid" RELATED [ChemIDplus:] synonym: "tridecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tridecylic acid" RELATED [ChemIDplus:] synonym: "N-TRIDECANOIC ACID" RELATED [MSDchem:] synonym: "C13H26O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:508317 "Beilstein Registry Number" xref: ChemIDplus:638-53-9 "CAS Registry Number" xref: NIST Chemistry WebBook:638-53-9 "CAS Registry Number" xref: LIPID MAPS:LMFA01010013 "LIPID MAPS instance" xref: MSDchem:TDA "MSDchem" is_a: CHEBI:15904 is_a: CHEBI:39418 [Term] id: CHEBI:26607 name: saturated fatty acids synonym: "saturated fatty acid" RELATED [ChEBI:] is_a: CHEBI:35366 [Term] id: CHEBI:8504 name: prostanoic acid synonym: "7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Prostanoic acid" EXACT [KEGG COMPOUND:] synonym: "prostan-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:5744307 "Beilstein Registry Number" xref: KEGG COMPOUND:C02064 "KEGG COMPOUND" is_a: CHEBI:26607 [Term] id: CHEBI:26333 name: prostaglandins def: "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid." [] synonym: "prostaglandin" RELATED [ChEBI:] synonym: "prostaglandins" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:11000-26-3 "CAS Registry Number" xref: LIPID MAPS:LMFA0301 "LIPID MAPS class" is_a: CHEBI:26347 relationship: has_functional_parent CHEBI:8504 [Term] id: CHEBI:26334 name: prostaglandins A synonym: "PGA" RELATED [ChEBI:] synonym: "[*]C1C([*])C=CC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15545 name: prostaglandin A1 alt_id: CHEBI:26314 alt_id: CHEBI:10821 alt_id: CHEBI:143 synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGA1" RELATED [ChEBI:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid" RELATED [IntEnz:] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "PGA1" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin A1" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14152-28-4 "CAS Registry Number" xref: LIPID MAPS:LMFA03010005 "LIPID MAPS instance" xref: KEGG COMPOUND:14152-28-4 "CAS Registry Number" xref: KEGG COMPOUND:C04685 "KEGG COMPOUND" is_a: CHEBI:26334 [Term] id: CHEBI:27820 name: prostaglandin A2 alt_id: CHEBI:26315 alt_id: CHEBI:8505 synonym: "(+)-Prostaglandin A(sup 2)" RELATED [ChemIDplus:] synonym: "(15S)-PGA2" RELATED [ChemIDplus:] synonym: "(15S)-Prostaglandin A2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-cis-PGA2" RELATED [ChemIDplus:] synonym: "Medullin" RELATED [KEGG COMPOUND:] synonym: "PGA2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin A2" EXACT [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:13345-50-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03010035 "LIPID MAPS instance" xref: KEGG COMPOUND:C05953 "KEGG COMPOUND" is_a: CHEBI:26334 [Term] id: CHEBI:26335 name: prostaglandins B synonym: "PGB" RELATED [ChEBI:] synonym: "[*]C1=C([*])CCC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27624 name: prostaglandin B1 alt_id: CHEBI:26316 alt_id: CHEBI:8506 synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGB1" RELATED [ChemIDplus:] synonym: "Prostaglandin B1" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(CCCCCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:13345-51-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03010131 "LIPID MAPS instance" xref: KEGG COMPOUND:13345-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C00959 "KEGG COMPOUND" is_a: CHEBI:26335 [Term] id: CHEBI:28099 name: prostaglandin B2 alt_id: CHEBI:8507 alt_id: CHEBI:26317 synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGB2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin B2" EXACT [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=C(C\\C=C/CCCC(O)=O)C(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:13367-85-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010018 "LIPID MAPS instance" xref: KEGG COMPOUND:C05954 "KEGG COMPOUND" is_a: CHEBI:26335 [Term] id: CHEBI:26336 name: prostaglandins C synonym: "PGC" RELATED [ChEBI:] synonym: "[*]C1C([*])=CCC1=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15546 name: prostaglandin C1 alt_id: CHEBI:10822 alt_id: CHEBI:144 alt_id: CHEBI:26318 synonym: "(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGC1" RELATED [ChEBI:] synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" RELATED [IntEnz:] synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin C1" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:35687-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C04686 "KEGG COMPOUND" is_a: CHEBI:26336 [Term] id: CHEBI:27555 name: prostaglandin C2 alt_id: CHEBI:26319 alt_id: CHEBI:8508 synonym: "PGC2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin C2" EXACT [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03010133 "LIPID MAPS instance" xref: KEGG COMPOUND:C05955 "KEGG COMPOUND" is_a: CHEBI:26336 [Term] id: CHEBI:26337 name: prostaglandins D synonym: "PGD" RELATED [ChEBI:] synonym: "O[C@H]1CC(=O)C([*])C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27696 name: prostaglandin D1 alt_id: CHEBI:26320 alt_id: CHEBI:8510 synonym: "(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-2-(3-hydroxy-1-octenyl)-3-oxocyclopentaneheptanoic acid" RELATED [ChemIDplus:] synonym: "PGD1" RELATED [ChemIDplus:] synonym: "Prostaglandin D1" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:17968-82-0 "CAS Registry Number" xref: LIPID MAPS:LMFA03010049 "LIPID MAPS instance" xref: KEGG COMPOUND:17968-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C06438 "KEGG COMPOUND" is_a: CHEBI:26337 [Term] id: CHEBI:15555 name: prostaglandin D2 alt_id: CHEBI:26321 alt_id: CHEBI:10916 alt_id: CHEBI:246 synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydroprostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "PGD2" RELATED [ChEBI:] synonym: "prostaglandin D2" EXACT [IntEnz:] synonym: "(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin D2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:41598-07-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010004 "LIPID MAPS instance" xref: KEGG COMPOUND:41598-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C00696 "KEGG COMPOUND" is_a: CHEBI:26337 [Term] id: CHEBI:27485 name: prostaglandin J2 alt_id: CHEBI:8521 alt_id: CHEBI:26332 synonym: "(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Deoxy-delta-9-pgd2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta-9-prostaglandin D2" RELATED [ChemIDplus:] synonym: "PGJ2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin J2" EXACT [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:60203-57-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03010019 "LIPID MAPS instance" xref: KEGG COMPOUND:C05957 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15555 is_a: CHEBI:26346 [Term] id: CHEBI:34159 name: 15-deoxy-Delta(12,14)-prostaglandin J2 synonym: "(5Z,12E,14Z)-11-hydroxyprosta-5,9,12,14-tetraen-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Deoxy-PGJ2" RELATED [KEGG COMPOUND:] synonym: "15-Deoxy-delta-12,14-PGJ2" RELATED [KEGG COMPOUND:] synonym: "15-Deoxy-delta-12,14-prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC/C=C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14717 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010021 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:27485 [Term] id: CHEBI:28130 name: 13,14-dihydro-Delta(12)-prostaglandin J2 alt_id: CHEBI:23604 alt_id: CHEBI:10537 synonym: "(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2" RELATED [ChemIDplus:] synonym: "9-Deoxy-delta(9,12)-13,14-dihydro PGD2" RELATED [ChemIDplus:] synonym: "delta-12-PGJ2" RELATED [LIPID MAPS:] synonym: "Dddd-PGD2" RELATED [ChemIDplus:] synonym: "delta(12)-PGJ2" RELATED [ChemIDplus:] synonym: "delta-12-PGJ2" RELATED [KEGG COMPOUND:] synonym: "delta-12-Prostaglandin J2" RELATED [KEGG COMPOUND:] synonym: "C20H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:87893-54-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03010020 "LIPID MAPS instance" xref: KEGG COMPOUND:87893-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05958 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:22587 relationship: has_functional_parent CHEBI:27485 [Term] id: CHEBI:15557 name: 15-dehydro-prostaglandin D2 alt_id: CHEBI:249 alt_id: CHEBI:18592 alt_id: CHEBI:10919 synonym: "(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-deoxy-15-oxo-prostaglandin D2" RELATED [ChEBI:] synonym: "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "15-dehydro-prostaglandin D2" EXACT [IntEnz:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04758 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15555 [Term] id: CHEBI:34939 name: prostaglandin D3 synonym: "(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGD3" RELATED [ChemIDplus:] synonym: "Prostaglandin D3" EXACT [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:71902-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C13802 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03010142 "LIPID MAPS instance" is_a: CHEBI:26337 [Term] id: CHEBI:26338 name: prostaglandins E synonym: "PGE" RELATED [ChEBI:] synonym: "O[C@@H]1CC(=O)C([*])C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15551 name: prostaglandin E2 alt_id: CHEBI:10910 alt_id: CHEBI:26323 alt_id: CHEBI:8512 alt_id: CHEBI:10911 synonym: "(15S)-Prostaglandin E2" RELATED [ChemIDplus:] synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "PGE2" RELATED [ChEBI:] synonym: "prostaglandin E2" EXACT [IntEnz:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Dinoprostone" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin E2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:363-24-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010003 "LIPID MAPS instance" xref: KEGG COMPOUND:363-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C00584 "KEGG COMPOUND" is_a: CHEBI:36063 is_a: CHEBI:26338 [Term] id: CHEBI:15547 name: 15-dehydro-prostaglandin E2 alt_id: CHEBI:10917 alt_id: CHEBI:18588 alt_id: CHEBI:10908 alt_id: CHEBI:243 alt_id: CHEBI:247 synonym: "(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Keto-PGE2" RELATED [LIPID MAPS:] synonym: "15-Keto-prostaglandin E2" RELATED [ChemIDplus:] synonym: "15-Ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "15-Oxo-PGE2" RELATED [ChemIDplus:] synonym: "15-deoxy-15-oxo-prostaglandin E2" RELATED [ChEBI:] synonym: "15-dehydro-prostaglandin E2" EXACT [IntEnz:] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:26441-05-4 "CAS Registry Number" xref: LIPID MAPS:LMFA03010030 "LIPID MAPS instance" xref: KEGG COMPOUND:C04743 "KEGG COMPOUND" xref: KEGG COMPOUND:C04707 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15551 [Term] id: CHEBI:15550 name: 13,14-dihydro-15-oxo-prostaglandin E2 alt_id: CHEBI:244 alt_id: CHEBI:10909 synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-Dihydro-15-keto-PGE2" RELATED [ChemIDplus:] synonym: "13,14-Dihydro-15-ketoprostaglandin E2" RELATED [ChemIDplus:] synonym: "13,14-dihydro-15-keto-PGE2" RELATED [LIPID MAPS:] synonym: "15-Keto-13,14-dihydro-PGE2" RELATED [ChemIDplus:] synonym: "15-Keto-13,14-dihydroprostaglandin E2" RELATED [ChemIDplus:] synonym: "KH(2)PGE(2)" RELATED [ChemIDplus:] synonym: "PGEM" RELATED [ChemIDplus:] synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate" RELATED [KEGG COMPOUND:] synonym: "13,14-dihydro-15-oxo-prostaglandin E2" EXACT [IntEnz:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:363-23-5 "CAS Registry Number" xref: LIPID MAPS:LMFA03010031 "LIPID MAPS instance" xref: KEGG COMPOUND:C04671 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15551 [Term] id: CHEBI:28031 name: prostaglandin E3 alt_id: CHEBI:26324 alt_id: CHEBI:8513 synonym: "(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGE3" RELATED [ChemIDplus:] synonym: "delta(17)-PGE1" RELATED [ChemIDplus:] synonym: "delta(17)-Prostaglandin E1" RELATED [ChemIDplus:] synonym: "Prostaglandin E3" EXACT [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](C)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h4-5,7-8,13-14,16-19,22H,3,6,9-12,15H2,1-2H3,(H,24,25)/b7-4-,8-5-,14-13+/t16-,17+,18+,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:802-31-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03010135 "LIPID MAPS instance" xref: KEGG COMPOUND:C06439 "KEGG COMPOUND" is_a: CHEBI:26338 [Term] id: CHEBI:15544 name: prostaglandin E1 alt_id: CHEBI:26322 alt_id: CHEBI:10820 alt_id: CHEBI:142 synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11alpha,15alpha-Dihydroxy-9-oxo-13-trans-prostenoic acid" RELATED [ChemIDplus:] synonym: "Alprostadil" RELATED [ChemIDplus:] synonym: "PGE-1" RELATED [ChemIDplus:] synonym: "PGE1" RELATED [ChEBI:] synonym: "prostaglandin E1" EXACT [IntEnz:] synonym: "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "Alprostadil" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin E1" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:745-65-3 "CAS Registry Number" xref: LIPID MAPS:LMFA03010134 "LIPID MAPS instance" xref: KEGG COMPOUND:745-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C04741 "KEGG COMPOUND" is_a: CHEBI:26338 [Term] id: CHEBI:28269 name: 6-oxo-prostaglandin E1 alt_id: CHEBI:20735 alt_id: CHEBI:2204 synonym: "(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Ketoprostaglandin E1" RELATED [ChemIDplus:] synonym: "6-Oxo-PGE1" RELATED [ChemIDplus:] synonym: "6-Oxoprostaglandin E1" RELATED [ChemIDplus:] synonym: "6-Keto-PGE1" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin E1" RELATED [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:67786-53-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03010012 "LIPID MAPS instance" xref: KEGG COMPOUND:C05962 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15544 [Term] id: CHEBI:26340 name: prostaglandins F synonym: "PGF" RELATED [ChEBI:] synonym: "OC1C[C@@H](O)C([*])C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:36066 name: prostaglandins Falpha synonym: "O[C@H]1C[C@@H](O)C([*])C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 [Term] id: CHEBI:15553 name: prostaglandin F2alpha alt_id: CHEBI:10913 alt_id: CHEBI:26327 alt_id: CHEBI:8516 synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF2alpha" RELATED [ChEBI:] synonym: "l-PGF2-alpha" RELATED [ChemIDplus:] synonym: "l-Prostaglandin F2-alpha" RELATED [ChemIDplus:] synonym: "prostaglandin F2alpha" EXACT [IntEnz:] synonym: "(+)-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "9a,11a-PGF2" RELATED [KEGG COMPOUND:] synonym: "Amoglandin" RELATED [KEGG COMPOUND:] synonym: "Cyclosin" RELATED [KEGG COMPOUND:] synonym: "Dinoprost" RELATED [KEGG COMPOUND:] synonym: "Enzaprost" RELATED [KEGG COMPOUND:] synonym: "Enzaprost F" RELATED [KEGG COMPOUND:] synonym: "PGF2a" RELATED [KEGG COMPOUND:] synonym: "Panacelan" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "Prostin F 2 alpha" RELATED [KEGG COMPOUND:] synonym: "Protamodin" RELATED [KEGG COMPOUND:] synonym: "U 14583" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03010002 "LIPID MAPS instance" xref: KEGG COMPOUND:551-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C00639 "KEGG COMPOUND" is_a: CHEBI:36066 [Term] id: CHEBI:27595 name: 11-epi-prostaglandin F2alpha alt_id: CHEBI:19125 alt_id: CHEBI:730 synonym: "(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-PGF2alpha" RELATED [LIPID MAPS:] synonym: "11-epi-PGF2a" RELATED [KEGG COMPOUND:] synonym: "11-epi-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "11-epi-Prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "11-epi-Prostaglandin F2alpha" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03010036 "LIPID MAPS instance" xref: KEGG COMPOUND:C05959 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15553 [Term] id: CHEBI:28442 name: 15-oxo-prostaglandin F2alpha alt_id: CHEBI:760 alt_id: CHEBI:19154 synonym: "(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Ketoprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "15-Keto-PGF2a" RELATED [KEGG COMPOUND:] synonym: "15-Keto-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "15-Keto-prostaglandin F2a" RELATED [KEGG COMPOUND:] synonym: "15-Keto-prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:35850-13-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010026 "LIPID MAPS instance" xref: KEGG COMPOUND:C05960 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15553 [Term] id: CHEBI:34505 name: 8-epi-prostaglandin F2alpha synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-Epi-prostaglandin F2alpha" EXACT [ChemIDplus:] synonym: "8-Epiprostaglandin F2alpha" RELATED [ChemIDplus:] synonym: "8-Isoprostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "8-Isoprostane" RELATED [KEGG COMPOUND:] synonym: "8-epi-PGF2alpha" RELATED [ChemIDplus:] synonym: "9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:27415-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C13809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15553 [Term] id: CHEBI:36075 name: prostaglandin F3alpha alt_id: CHEBI:26328 alt_id: CHEBI:8518 synonym: "(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF3alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F3alpha" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:745-64-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03010138 "LIPID MAPS instance" xref: KEGG COMPOUND:C06476 "KEGG COMPOUND" is_a: CHEBI:36066 [Term] id: CHEBI:28852 name: prostaglandin F1alpha alt_id: CHEBI:8515 alt_id: CHEBI:26325 synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxyprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF 1-alpha" RELATED [ChemIDplus:] synonym: "Prostaglandin F1" RELATED [ChemIDplus:] synonym: "Prostaglandin f1-alpha" RELATED [ChemIDplus:] synonym: "(13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F1alpha" EXACT [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:745-62-0 "CAS Registry Number" xref: LIPID MAPS:LMFA03010137 "LIPID MAPS instance" xref: KEGG COMPOUND:745-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C06475 "KEGG COMPOUND" is_a: CHEBI:36066 [Term] id: CHEBI:28158 name: 6-oxo-prostaglandin F1alpha alt_id: CHEBI:2205 alt_id: CHEBI:20736 synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Ketoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "6-Oxo-PGF1alpha" RELATED [ChemIDplus:] synonym: "6-Oxoprostaglandin F1alpha" RELATED [ChemIDplus:] synonym: "6-Keto-PGF1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin F1a" RELATED [KEGG COMPOUND:] synonym: "6-Keto-prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:58962-34-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03010001 "LIPID MAPS instance" xref: KEGG COMPOUND:C05961 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28852 [Term] id: CHEBI:34229 name: 2,3-dinor-8-epi-prostaglandin F1alpha synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dinor-8-iso PGF1alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso prostaglandin F1alpha" RELATED [KEGG COMPOUND:] synonym: "5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14795 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28852 [Term] id: CHEBI:36067 name: prostaglandins Fbeta synonym: "O[C@@H]1C[C@@H](O)C([*])C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26340 [Term] id: CHEBI:28922 name: prostaglandin F2beta alt_id: CHEBI:8517 alt_id: CHEBI:26326 synonym: "(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGF2beta" RELATED [LIPID MAPS:] synonym: "Prostaglandin F2-beta" RELATED [ChemIDplus:] synonym: "5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2a" RELATED [KEGG COMPOUND:] synonym: "9beta,11alpha-PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "PGF2b" RELATED [KEGG COMPOUND:] synonym: "PGF2beta" RELATED [KEGG COMPOUND:] synonym: "Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2b" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin F2beta" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:4510-16-1 "CAS Registry Number" xref: LIPID MAPS:LMFA03010025 "LIPID MAPS instance" xref: KEGG COMPOUND:4510-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C02314 "KEGG COMPOUND" is_a: CHEBI:36067 [Term] id: CHEBI:26343 name: prostaglandins G synonym: "PGG" RELATED [ChEBI:] synonym: "[*]C1C([*])[C@H]2C[C@@H]1OO2" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:27647 name: prostaglandin G2 alt_id: CHEBI:8519 alt_id: CHEBI:44869 alt_id: CHEBI:26329 synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PGG2" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin G2" EXACT [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:51982-36-6 "CAS Registry Number" xref: LIPID MAPS:LMFA03010009 "LIPID MAPS instance" xref: KEGG COMPOUND:C05956 "KEGG COMPOUND" is_a: CHEBI:26343 [Term] id: CHEBI:26344 name: prostaglandins H synonym: "PGH" RELATED [ChEBI:] synonym: "[*]C1C([*])[C@H]2C[C@@H]1OO2" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15554 name: prostaglandin H2 alt_id: CHEBI:10914 alt_id: CHEBI:26330 alt_id: CHEBI:14909 alt_id: CHEBI:8520 synonym: "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "9,11-Epoxymethano-pgh2" RELATED [ChemIDplus:] synonym: "PGH2" RELATED [ChEBI:] synonym: "prostaglandin H2" EXACT [IntEnz:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin H2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:1598632 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03010010 "LIPID MAPS instance" xref: ChemIDplus:42935-17-1 "CAS Registry Number" xref: KEGG COMPOUND:42935-17-1 "CAS Registry Number" xref: KEGG COMPOUND:C00427 "KEGG COMPOUND" is_a: CHEBI:26344 [Term] id: CHEBI:26345 name: prostaglandins I synonym: "PGI" RELATED [ChEBI:] synonym: "[H][C@]12C[C@@H](O)C([*])[C@@]1([H])CC([*])O2" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:15552 name: prostaglandin I2 alt_id: CHEBI:245 alt_id: CHEBI:26331 alt_id: CHEBI:10912 synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid" RELATED [ChemIDplus:] synonym: "Flolan" RELATED [ChemIDplus:] synonym: "PGI2" RELATED [ChEBI:] synonym: "PGX" RELATED [ChemIDplus:] synonym: "Vasocyclin" RELATED [ChemIDplus:] synonym: "prostaglandin X" RELATED [ChemIDplus:] synonym: "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "Epoprostenol" RELATED [KEGG COMPOUND:] synonym: "PGI2" RELATED [KEGG COMPOUND:] synonym: "Prostacyclin" RELATED [KEGG COMPOUND:] synonym: "Prostaglandin I2" EXACT [KEGG COMPOUND:] synonym: "prostaglandin I2" EXACT [IntEnz:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1690090 "Beilstein Registry Number" xref: LIPID MAPS:LMFA03010087 "LIPID MAPS instance" xref: KEGG COMPOUND:35121-78-9 "CAS Registry Number" xref: KEGG COMPOUND:C01312 "KEGG COMPOUND" xref: ChemIDplus:35121-78-9 "CAS Registry Number" is_a: CHEBI:26345 [Term] id: CHEBI:15556 name: 15-dehydro-prostaglandin I2 alt_id: CHEBI:18591 alt_id: CHEBI:248 alt_id: CHEBI:10918 synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "15-Keto-pgi2" RELATED [ChemIDplus:] synonym: "15-Ketoprostaglandin I2" RELATED [ChemIDplus:] synonym: "15-deoxy-15-oxo-prostaglandin I2" RELATED [ChEBI:] synonym: "15-keto PGI2" RELATED [ChEBI:] synonym: "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "15-dehydro-prostaglandin I2" EXACT [IntEnz:] synonym: "C20H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:100311-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C04835 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15552 [Term] id: CHEBI:26346 name: prostaglandins J synonym: "PGJ" RELATED [ChEBI:] synonym: "[*]C1C=CC(=O)C1[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:26333 [Term] id: CHEBI:39418 name: straight-chain saturated fatty acids def: "Saturated fatty acids without any carbon side-chain." [] synonym: "straight-chain saturated fatty acid" RELATED [ChEBI:] is_a: CHEBI:26607 [Term] id: CHEBI:30772 name: butyric acid alt_id: CHEBI:22948 alt_id: CHEBI:3234 alt_id: CHEBI:41208 synonym: "n-butanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Buttersaeure" RELATED [ChEBI:] synonym: "CH3-[CH2]2-COOH" RELATED [IUPAC:] synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoic acid" RELATED [IntEnz:] synonym: "butoic acid" RELATED [ChEBI:] synonym: "butyric acid" EXACT [IUPAC:] synonym: "ethylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Butanoic acid" RELATED [KEGG COMPOUND:] synonym: "Butyric acid" EXACT [KEGG COMPOUND:] synonym: "BUTANOIC ACID" RELATED [MSDchem:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:107-92-6 "CAS Registry Number" xref: Gmelin:26242 "Gmelin Registry Number" xref: Beilstein:906770 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010004 "LIPID MAPS instance" xref: KEGG COMPOUND:107-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C00246 "KEGG COMPOUND" xref: MSDchem:BUA "MSDchem" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:17968 is_a: CHEBI:39418 [Term] id: CHEBI:30830 name: 4-hydroxybutanoic acid alt_id: CHEBI:20402 alt_id: CHEBI:1860 synonym: "4-hydroxy-butyric acid" RELATED [LIPID MAPS:] synonym: "4-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-hydroxybutyric acid" RELATED [ChEBI:] synonym: "4-Hydroxybutanoic acid" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720582 "Beilstein Registry Number" xref: ChemIDplus:591-81-1 "CAS Registry Number" xref: NIST Chemistry WebBook:591-81-1 "CAS Registry Number" xref: LIPID MAPS:LMFA01050006 "LIPID MAPS instance" xref: KEGG COMPOUND:591-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C00989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35970 is_a: CHEBI:10615 relationship: is_conjugate_base_of CHEBI:16724 [Term] id: CHEBI:16080 name: gamma-amino-beta-hydroxybutyric acid alt_id: CHEBI:1780 alt_id: CHEBI:20311 synonym: "3-hydroxy-GABA" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [IntEnz:] synonym: "4-Amino-3-hydroxybutanoic acid" RELATED [KEGG COMPOUND:] synonym: "GABOB" RELATED [KEGG COMPOUND:] synonym: "gamma-Amino-beta-hydroxybutyric acid" EXACT [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721708 "Beilstein Registry Number" xref: Beilstein:1752568 "Beilstein Registry Number" xref: ChemIDplus:352-21-6 "CAS Registry Number" xref: KEGG COMPOUND:352-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C03678 "KEGG COMPOUND" is_a: CHEBI:33707 relationship: is_conjugate_acid_of CHEBI:11955 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35969 [Term] id: CHEBI:3424 name: carnitinium synonym: "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-4-(trimethylammonio)butanoic acid" RELATED [ChEBI:] synonym: "Carnitine" RELATED [KEGG COMPOUND:] synonym: "carnitine" RELATED [IntEnz:] synonym: "C7H16NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/fC7H16NO3/h10H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:461-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C00487 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16080 relationship: is_conjugate_acid_of CHEBI:17126 [Term] id: CHEBI:39547 name: (R)-carnitinium synonym: "(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "CARNITINE" RELATED [MSDchem:] synonym: "C7H16NO3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/fC7H16NO3/h10H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:152 "MSDchem" is_a: CHEBI:3424 relationship: is_conjugate_acid_of CHEBI:16347 [Term] id: CHEBI:33574 name: 4-methylthio-2-oxobutanoic acid alt_id: CHEBI:43720 alt_id: CHEBI:1902 alt_id: CHEBI:22458 synonym: "alpha-oxo-gamma-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" RELATED [MSDchem:] synonym: "4-Methylthio-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-keto-4-methylthiobutyric acid" RELATED [ChemIDplus:] synonym: "4-(methylsulfanyl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylthio-2-oxobutanoic acid" EXACT [ChemIDplus:] synonym: "C5H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: MSDchem:KMT "MSDchem" xref: KEGG COMPOUND:C01180 "KEGG COMPOUND" xref: Beilstein:1754666 "Beilstein Registry Number" xref: ChemIDplus:583-92-6 "CAS Registry Number" is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:16723 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35910 [Term] id: CHEBI:8944 name: S-adenosyl-4-methylthio-2-oxobutanoic acid synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" RELATED [IUPAC:] synonym: "S-Adenosyl-4-methylthio-2-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium" RELATED [IUPAC:] synonym: "C15H20N5O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1/fC15H20N5O6S/h24H,16H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04425 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16490 relationship: has_functional_parent CHEBI:33574 [Term] id: CHEBI:16811 name: methionine alt_id: CHEBI:6829 alt_id: CHEBI:14590 alt_id: CHEBI:25229 synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Hmet" RELATED [IUPAC:] synonym: "Methionin" RELATED [ChEBI:] synonym: "methionine" EXACT [ChEBI:] synonym: "methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "metionina" RELATED [ChEBI:] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "Methionine" EXACT [KEGG COMPOUND:] synonym: "methionine" EXACT [IntEnz:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:3117 "Gmelin Registry Number" xref: ChemIDplus:59-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:59-51-8 "CAS Registry Number" xref: Beilstein:636185 "Beilstein Registry Number" xref: KEGG COMPOUND:C01733 "KEGG COMPOUND" xref: ChEBI:c0094 "UM-BBD compID" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:32644 relationship: is_conjugate_base_of CHEBI:32646 is_a: CHEBI:26834 [Term] id: CHEBI:25231 name: methionino group synonym: "[1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "methionino" RELATED [JCBN:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:32641 name: D-methionino group synonym: "-D-Met" RELATED [JCBN:] synonym: "D-methionino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25231 relationship: is_substituent_group_from CHEBI:16867 relationship: is_enantiomer_of CHEBI:49037 [Term] id: CHEBI:49037 name: L-methionino group alt_id: CHEBI:32634 alt_id: CHEBI:43867 synonym: "-Met" RELATED [JCBN:] synonym: "L-methionino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine" RELATED [MSDchem:] synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:] xref: MSDchem:MET_LEO2 "MSDchem" is_a: CHEBI:33717 is_a: CHEBI:25231 relationship: is_enantiomer_of CHEBI:32641 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:37902 name: methionyl group alt_id: CHEBI:25233 alt_id: CHEBI:25232 synonym: "2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methionyl" RELATED [JCBN:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:49038 name: L-methionyl group alt_id: CHEBI:32633 alt_id: CHEBI:43976 synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionyl" RELATED [JCBN:] synonym: "Met-" RELATED [JCBN:] synonym: "L-Methionine" RELATED [MSDchem:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] xref: MSDchem:MET_LSN3 "MSDchem" is_a: CHEBI:37902 relationship: is_enantiomer_of CHEBI:32640 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:49298 name: N-formyl-L-methionyl group alt_id: CHEBI:42505 alt_id: CHEBI:33718 synonym: "N-FORMYLMETHIONINE" RELATED [MSDchem:] synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoyl" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methionyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formylmethionyl" RELATED [IntEnz:] synonym: "N-formyl-L-methionine" RELATED [RESID:] synonym: "fMet" RELATED [JCBN:] synonym: "fMet-" RELATED [JCBN:] synonym: "formyl-methionyl residue" RELATED [IntEnz:] synonym: "formylmethionyl" RELATED [JCBN:] synonym: "C6H10NO2S" RELATED FORMULA [ChEBI:] xref: MSDchem:FME "MSDchem" xref: RESID:AA0021 "RESID" relationship: is_substituent_group_from CHEBI:16552 is_a: CHEBI:33716 relationship: has_functional_parent CHEBI:49038 [Term] id: CHEBI:32640 name: D-methionyl group synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Met-" RELATED [JCBN:] synonym: "D-methionyl" RELATED [JCBN:] synonym: "C5H10NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:37902 relationship: is_enantiomer_of CHEBI:49038 relationship: is_substituent_group_from CHEBI:16867 [Term] id: CHEBI:32648 name: methionine residue synonym: "methionine residue" EXACT [JCBN:] synonym: "methionyl" RELATED [ChEBI:] synonym: "C5H9NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:16811 [Term] id: CHEBI:29984 name: D-methionine residue synonym: "-D-Met-" RELATED [JCBN:] synonym: "D-Met" RELATED [JCBN:] synonym: "D-methionine residue" EXACT [JCBN:] synonym: "D-methionyl" RELATED [ChEBI:] synonym: "DMet" RELATED [JCBN:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] xref: RESID:AA0193 "RESID" is_a: CHEBI:32648 relationship: is_enantiomer_of CHEBI:16044 relationship: is_substituent_group_from CHEBI:16867 [Term] id: CHEBI:16044 name: L-methionine residue alt_id: CHEBI:43924 alt_id: CHEBI:29983 alt_id: CHEBI:8535 alt_id: CHEBI:14937 synonym: "-Met-" RELATED [JCBN:] synonym: "L-methionine residue" EXACT [JCBN:] synonym: "L-methionyl" RELATED [ChEBI:] synonym: "L-methionine" RELATED [RESID:] synonym: "M" RELATED [JCBN:] synonym: "Met" RELATED [JCBN:] synonym: "Protein L-methionine" RELATED [KEGG COMPOUND:] synonym: "L-methionine residue" EXACT [IntEnz:] synonym: "C5H9NOS" RELATED FORMULA [RESID:] xref: MSDchem:MET_LL "MSDchem" xref: RESID:AA0013 "RESID" xref: KEGG COMPOUND:C03023 "KEGG COMPOUND" is_a: CHEBI:33700 is_a: CHEBI:32648 relationship: is_enantiomer_of CHEBI:29984 relationship: is_substituent_group_from CHEBI:16643 [Term] id: CHEBI:50332 name: 2-(methylsulfanyl)ethyl group synonym: "2-(methylsulfanyl)ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine side-chain" RELATED [ChEBI:] synonym: "C3H7S" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:16811 is_a: CHEBI:50325 [Term] id: CHEBI:16867 name: D-methionine alt_id: CHEBI:13005 alt_id: CHEBI:44071 alt_id: CHEBI:21065 alt_id: CHEBI:4215 synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN:] synonym: "(R)-methionine" RELATED [ChemIDplus:] synonym: "D-Methionin" RELATED [ChEBI:] synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-METHIONINE" EXACT [MSDchem:] synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG COMPOUND:] synonym: "D-Methionine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1722293 "Beilstein Registry Number" xref: Gmelin:26934 "Gmelin Registry Number" xref: ChemIDplus:348-67-4 "CAS Registry Number" xref: NIST Chemistry WebBook:348-67-4 "CAS Registry Number" xref: MSDchem:MED "MSDchem" xref: KEGG COMPOUND:348-67-4 "CAS Registry Number" xref: KEGG COMPOUND:C00855 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16643 relationship: is_conjugate_acid_of CHEBI:32637 relationship: is_conjugate_base_of CHEBI:32638 is_a: CHEBI:16811 is_a: CHEBI:16733 [Term] id: CHEBI:16643 name: L-methionine alt_id: CHEBI:21360 alt_id: CHEBI:6271 alt_id: CHEBI:43990 alt_id: CHEBI:13141 synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus:] synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus:] synonym: "(S)-methionine" RELATED [ChEBI:] synonym: "L-(-)-methionine" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Methionin" RELATED [ChEBI:] synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "M" RELATED [ChEBI:] synonym: "Met" RELATED [ChEBI:] synonym: "L-Methionine" EXACT [KEGG COMPOUND:] synonym: "METHIONINE" RELATED [MSDchem:] synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:26935 "Gmelin Registry Number" xref: ChemIDplus:63-68-3 "CAS Registry Number" xref: NIST Chemistry WebBook:63-68-3 "CAS Registry Number" xref: KEGG COMPOUND:63-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C00073 "KEGG COMPOUND" xref: MSDchem:MET_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:16867 relationship: is_conjugate_acid_of CHEBI:32631 relationship: is_conjugate_base_of CHEBI:32632 is_a: CHEBI:16811 is_a: CHEBI:15705 [Term] id: CHEBI:16865 name: gamma-aminobutyric acid alt_id: CHEBI:20318 alt_id: CHEBI:1786 alt_id: CHEBI:40483 synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Aminobuttersaeure" RELATED [NIST Chemistry WebBook:] synonym: "gamma-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-aminobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "GABA" RELATED [IUPHAR:] synonym: "piperidic acid" RELATED [ChemIDplus:] synonym: "piperidinic acid" RELATED [ChemIDplus:] synonym: "4-aminobutanoic acid" RELATED [ChEBI:] synonym: "4-aminobutyric acid" RELATED [ChEBI:] synonym: "gamma-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "4-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "gamma-Aminobutyric acid" EXACT [KEGG COMPOUND:] synonym: "GAMMA-AMINO-BUTANOIC ACID" RELATED [MSDchem:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:906818 "Beilstein Registry Number" xref: Gmelin:49775 "Gmelin Registry Number" xref: ChemIDplus:56-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:56-12-2 "CAS Registry Number" xref: KEGG COMPOUND:56-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C00334 "KEGG COMPOUND" xref: MSDchem:ABU "MSDchem" is_a: CHEBI:33707 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:30566 [Term] id: CHEBI:49260 name: 4-(L-gamma-glutamylamino)butanoic acid synonym: "4-(L-gamma-glutamylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(L-glutam-5-ylamino)butanoic acid" RELATED [ChEBI:] synonym: "N(5)-(3-carboxypropyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-glutamyl-GABA" RELATED [ChEBI:] synonym: "Glugaba" RELATED [ChemIDplus:] synonym: "Glutamylgaba" RELATED [ChemIDplus:] synonym: "gamma Glutamyl GABA" RELATED [ChemIDplus:] synonym: "gamma-Glutamyl-GABA" RELATED [KEGG COMPOUND:] synonym: "gamma-L-Glu-gamma-abu" RELATED [ChemIDplus:] synonym: "gamma-L-Glutamyl-gamma-aminobutyric acid" RELATED [ChemIDplus:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] xref: Beilstein:2418119 "Beilstein Registry Number" xref: ChemIDplus:5105-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C15767 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16865 [Term] id: CHEBI:32474 name: L-gamma-glutamyl group synonym: "(4S)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "L-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-5-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24190 relationship: is_enantiomer_of CHEBI:32480 relationship: is_substituent_group_from CHEBI:16015 relationship: is_part_of CHEBI:49260 [Term] id: CHEBI:48950 name: L-2,4-diaminobutyric acid alt_id: CHEBI:21192 alt_id: CHEBI:6154 synonym: "(S)-2,4-diaminobutanoic acid" RELATED [ChemIDplus:] synonym: "L-diaminobutyric acid" RELATED [ChemIDplus:] synonym: "(2S)-2,4-diaminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,4-diaminobutanoic acid" RELATED [ChEBI:] synonym: "L-2,4-Diaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "L-2,4-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "alpha,gamma-Diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:1041805 "Gmelin Registry Number" xref: Beilstein:1721678 "Beilstein Registry Number" xref: ChemIDplus:1758-80-1 "CAS Registry Number" xref: KEGG COMPOUND:1758-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C03283 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16028 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35987 [Term] id: CHEBI:41834 name: L-2,4-diaminobutyric acid residue synonym: "2,4-DIAMINOBUTYRIC ACID" RELATED [MSDchem:] synonym: "C4H8N2O" RELATED FORMULA [ChEBI:] xref: MSDchem:DAB "MSDchem" relationship: is_substituent_group_from CHEBI:48950 [Term] id: CHEBI:7351 name: N(4)-acetyl-L-2,4-diaminobutyric acid synonym: "(2S)-4-(acetylamino)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-acetyl-L-2,4-diaminobutanoic acid" RELATED [IntEnz:] synonym: "N-Acetyl-L-2,4-diaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "N-gamma-Acetyldiaminobutyrate" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:2247855 "Beilstein Registry Number" xref: KEGG COMPOUND:C06442 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48950 [Term] id: CHEBI:35621 name: alpha-aminobutyric acid synonym: "2-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "AABA" RELATED [NIST Chemistry WebBook:] synonym: "butyrine" RELATED [ChemIDplus:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:217679 "Gmelin Registry Number" xref: ChemIDplus:2835-81-6 "CAS Registry Number" xref: Beilstein:635889 "Beilstein Registry Number" xref: NIST Chemistry WebBook:80-60-4 "CAS Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:35619 name: L-alpha-aminobutyric acid alt_id: CHEBI:18734 alt_id: CHEBI:46346 alt_id: CHEBI:35723 alt_id: CHEBI:376 synonym: "(2S)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "L-(+)-2-aminobutyric acid" RELATED [ChEBI:] synonym: "L-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "L-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "L-alpha-amino-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "L-butyrine" RELATED [ChemIDplus:] synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1492-24-6 "CAS Registry Number" xref: Beilstein:1720935 "Beilstein Registry Number" xref: Gmelin:278145 "Gmelin Registry Number" xref: RESID:AA0409 "RESID" xref: ChemIDplus:1492-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C02356 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28797 is_a: CHEBI:35621 is_a: CHEBI:15705 relationship: is_conjugate_acid_of CHEBI:28340 [Term] id: CHEBI:40719 name: L-2-amino-4-methoxy-cis-but-3-enoic acid alt_id: CHEBI:36245 alt_id: CHEBI:40711 synonym: "(2S,3Z)-2-amino-4-methoxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "AMB" RELATED [MSDchem:] synonym: "L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID" EXACT [MSDchem:] synonym: "C5H9N1O3" RELATED FORMULA [MSDchem:] synonym: "CO\\C=C/[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:4230380 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35619 is_a: CHEBI:23591 [Term] id: CHEBI:40545 name: L-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:35619 relationship: is_enantiomer_of CHEBI:40550 [Term] id: CHEBI:28797 name: D-alpha-aminobutyric acid alt_id: CHEBI:40463 alt_id: CHEBI:20888 alt_id: CHEBI:4079 synonym: "(2R)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-2-aminobutyric acid" RELATED [ChemIDplus:] synonym: "D-2-Aminobuttersaeure" RELATED [ChEBI:] synonym: "ALPHA-AMINOBUTYRIC ACID" RELATED [MSDchem:] synonym: "(R)-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutyrate" RELATED [KEGG COMPOUND:] synonym: "D-2-Aminobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720934 "Beilstein Registry Number" xref: Gmelin:984641 "Gmelin Registry Number" xref: MSDchem:ABA_LFOH "MSDchem" xref: ChemIDplus:2623-91-8 "CAS Registry Number" xref: KEGG COMPOUND:2623-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C02261 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:35619 is_a: CHEBI:35621 is_a: CHEBI:16733 [Term] id: CHEBI:40550 name: D-alpha-aminobutyric acid residue relationship: is_substituent_group_from CHEBI:28797 relationship: is_enantiomer_of CHEBI:40545 [Term] id: CHEBI:28075 name: 2-amino-2-methylbutanoic acid alt_id: CHEBI:992 alt_id: CHEBI:19445 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:22918 is_a: CHEBI:33704 [Term] id: CHEBI:30831 name: 2-oxobutanoic acid alt_id: CHEBI:19743 alt_id: CHEBI:1250 alt_id: CHEBI:39748 synonym: "2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl pyruvic acid" RELATED [ChEBI:] synonym: "alpha-ketobutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxo-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Ketobutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "2-Oxobutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-KETOBUTYRIC ACID" RELATED [MSDchem:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1700514 "Beilstein Registry Number" xref: ChemIDplus:600-18-0 "CAS Registry Number" xref: NIST Chemistry WebBook:600-18-0 "CAS Registry Number" xref: Gmelin:601216 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01060002 "LIPID MAPS instance" xref: KEGG COMPOUND:600-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C00109 "KEGG COMPOUND" xref: MSDchem:2KT "MSDchem" is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:16763 [Term] id: CHEBI:15344 name: acetoacetic acid alt_id: CHEBI:22172 alt_id: CHEBI:40507 alt_id: CHEBI:2391 synonym: "3-Oxobutanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "beta-Ketobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1747690 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060003 "LIPID MAPS instance" xref: ChEBI:c0069 "UM-BBD compID" xref: KEGG COMPOUND:541-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C00164 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:13705 [Term] id: CHEBI:48051 name: acetoacetyl group synonym: "3-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxobutyryl" RELATED [IUPAC:] synonym: "CH3-CO-CH2-CO-" RELATED [IUPAC:] synonym: "acetoacetyl" RELATED [IUPAC:] synonym: "C4H5O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15344 [Term] id: CHEBI:16444 name: 2-acetyllactic acid alt_id: CHEBI:983 alt_id: CHEBI:11495 alt_id: CHEBI:19433 synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "2-acetyllactic acid" EXACT [IntEnz:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00900 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 is_a: CHEBI:49302 [Term] id: CHEBI:18409 name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid alt_id: CHEBI:11033 alt_id: CHEBI:18731 alt_id: CHEBI:374 synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetolactic acid" RELATED [IntEnz:] synonym: "(S)-2-acetolactate" RELATED [ChEBI:] synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" RELATED [ChEBI:] synonym: "(S)-2-Acetolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)[C@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06010 "KEGG COMPOUND" is_a: CHEBI:16444 [Term] id: CHEBI:40673 name: L-2-amino-3-oxobutanoic acid alt_id: CHEBI:40668 alt_id: CHEBI:35229 synonym: "CC(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] relationship: is_conjugate_acid_of CHEBI:16944 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:15705 is_a: CHEBI:47881 [Term] id: CHEBI:27593 name: 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:1762 alt_id: CHEBI:20284 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 [Term] id: CHEBI:28350 name: 4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:20285 alt_id: CHEBI:1763 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 [Term] id: CHEBI:17442 name: 4-(2-aminophenyl)-2,4-dioxobutanoic acid alt_id: CHEBI:1765 alt_id: CHEBI:11931 alt_id: CHEBI:11932 alt_id: CHEBI:20286 synonym: "4-(2-aminophenyl)-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Aminophenyl)-2,4-dioxobutanoate" RELATED [KEGG COMPOUND:] synonym: "C10H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=CC=CC=C1C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01252 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35951 [Term] id: CHEBI:16530 name: 3-methyl-2-oxobutanoic acid alt_id: CHEBI:43714 alt_id: CHEBI:20115 alt_id: CHEBI:1584 synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Keto-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "2-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "3-Methyl-2-oxobutyric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketovaline" RELATED [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00141 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11851 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:17413 name: 2-(hydroxymethyl)-4-oxobutanoic acid alt_id: CHEBI:19419 alt_id: CHEBI:973 alt_id: CHEBI:11476 synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Hydroxymethyl)-4-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxymethyl succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT [IntEnz:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CC=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04106 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35950 is_a: CHEBI:35969 [Term] id: CHEBI:20067 name: 3-hydroxybutanoic acid synonym: "3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "beta-Hydroxy-n-butyric acid" RELATED [ChemIDplus:] synonym: "beta-Hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:300-85-6 "CAS Registry Number" xref: Beilstein:773861 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:37054 [Term] id: CHEBI:17066 name: (R)-3-hydroxybutanoic acid alt_id: CHEBI:18666 alt_id: CHEBI:322 synonym: "(3R)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-Hydroxybutanoic acid" EXACT [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:172058 "Beilstein Registry Number" xref: ChemIDplus:625-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C01089 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17290 relationship: is_conjugate_acid_of CHEBI:10983 is_a: CHEBI:20067 [Term] id: CHEBI:17290 name: (S)-3-hydroxybutanoic acid alt_id: CHEBI:18748 alt_id: CHEBI:393 synonym: "(3S)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Hydroxybutyric acid" RELATED [ChemIDplus:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720567 "Beilstein Registry Number" xref: ChemIDplus:6168-83-8 "CAS Registry Number" xref: KEGG COMPOUND:C03197 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17066 relationship: is_conjugate_acid_of CHEBI:11047 is_a: CHEBI:20067 [Term] id: CHEBI:17663 name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid alt_id: CHEBI:318 alt_id: CHEBI:18659 synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:6387163 "Beilstein Registry Number" xref: KEGG COMPOUND:C04546 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:10979 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:27951 name: (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid alt_id: CHEBI:1240 alt_id: CHEBI:19731 synonym: "(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-3-hydroxy-4-phosphobutanoate" RELATED [KEGG COMPOUND:] synonym: "alpha-Keto-3-hydroxy-4-phosphobutyrate" RELATED [KEGG COMPOUND:] synonym: "C4H7O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](COP(O)(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1/f/h7,9-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06054 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35910 is_a: CHEBI:35969 is_a: CHEBI:36952 is_a: CHEBI:36948 is_a: CHEBI:36949 [Term] id: CHEBI:17645 name: 4-acetamidobutanoic acid alt_id: CHEBI:20303 alt_id: CHEBI:1777 synonym: "4-(acetylamino)butyrate" RELATED [ChEBI:] synonym: "4-acetamidobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-acetamidobutyrate" RELATED [ChEBI:] synonym: "4-Acetamidobutanoate" RELATED [KEGG COMPOUND:] synonym: "N4-Acetylaminobutanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02946 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:11951 [Term] id: CHEBI:15728 name: 4-guanidinobutanoic acid alt_id: CHEBI:20372 alt_id: CHEBI:11991 alt_id: CHEBI:1834 synonym: "4-(carbamimidamido)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Guanidinobutyric acid" RELATED [ChemIDplus:] synonym: "gamma-Guanidinobutyrate" RELATED [ChemIDplus:] synonym: "4-guanidinobutanoic acid" EXACT [IntEnz:] synonym: "4-Guanidinobutanoate" RELATED [KEGG COMPOUND:] synonym: "C5H11N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)" RELATED InChI [ChEBI:] xref: ChemIDplus:463-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C01035 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:27578 name: alpha-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10210 alt_id: CHEBI:22443 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33704 [Term] id: CHEBI:28474 name: gamma-amino-gamma-cyanobutanoic acid alt_id: CHEBI:10558 alt_id: CHEBI:24187 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33707 [Term] id: CHEBI:28030 name: L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid alt_id: CHEBI:21196 alt_id: CHEBI:6157 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33704 is_a: CHEBI:24319 [Term] id: CHEBI:37051 name: 3-hydroxy-2-methylbutanoic acid synonym: "3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methylbutyric acid" RELATED [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1747118 "Beilstein Registry Number" is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:37052 name: (2S,3S)-3-hydroxy-2-methylbutanoic acid synonym: "(2S,3S)-3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:2323118 "Beilstein Registry Number" is_a: CHEBI:37051 [Term] id: CHEBI:37079 name: 2-methylacetoacetic acid synonym: "2-Methyl-3-oxo-butyric acid" RELATED [ChemIDplus:] synonym: "2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1209561 "Beilstein Registry Number" xref: ChemIDplus:2382-59-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:19680 [Term] id: CHEBI:37081 name: 3-aminobutanoic acid synonym: "3-Aminobutyric acid" RELATED [ChEBI:] synonym: "3-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Aminobutyric acid" RELATED [ChemIDplus:] synonym: "C4H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:541-48-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:37084 name: 3-hydroxyisovaleric acid synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hmb-d6" RELATED [ChemIDplus:] synonym: "beta-Hydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1743952 "Beilstein Registry Number" xref: ChemIDplus:625-08-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:37755 name: 4-(methylamino)butyric acid synonym: "4-(methylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylaminobutyric acid" RELATED [ChEBI:] synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1119-48-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:20441 [Term] id: CHEBI:22972 name: butyryl group synonym: "Br" RELATED [CBN:] synonym: "CH3-[CH2]2-CO-" RELATED [IUPAC:] synonym: "butanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoyl group" RELATED [ChEBI:] synonym: "butyryl" RELATED [CBN:] synonym: "C4H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30772 [Term] id: CHEBI:28549 name: 3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:20136 alt_id: CHEBI:1607 synonym: "3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:477498 "Beilstein Registry Number" xref: KEGG COMPOUND:C05644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:24810 [Term] id: CHEBI:16083 name: (S)-3-(indol-3-yl)-2-oxobutyric acid alt_id: CHEBI:18771 alt_id: CHEBI:443 alt_id: CHEBI:18772 alt_id: CHEBI:12415 synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(indol-3-yl)-2-oxobutanoic acid" RELATED [IntEnz:] synonym: "(S)-beta-Methylindolepyruvate" RELATED [KEGG COMPOUND:] synonym: "(S)-beta-methylindolepyruvic acid" RELATED [ChEBI:] synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:477499 "Beilstein Registry Number" xref: KEGG COMPOUND:C03914 "KEGG COMPOUND" is_a: CHEBI:28549 [Term] id: CHEBI:33070 name: indole-3-butyric acid alt_id: CHEBI:39986 alt_id: CHEBI:24806 alt_id: CHEBI:5914 synonym: "indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "3-INDOLEBUTYRIC ACID" RELATED [MSDchem:] synonym: "1H-indole-3-butanoic acid" RELATED [ChemIDplus:] synonym: "3-indolyl-gamma-butyric acid" RELATED [ChemIDplus:] synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(indol-3-yl)butyric acid" RELATED [ChemIDplus:] synonym: "4-indol-3-ylbutyric acid" RELATED [ChemIDplus:] synonym: "IBA" RELATED [ChemIDplus:] synonym: "Indolebutyric acid" RELATED [KEGG COMPOUND:] synonym: "Seradix" RELATED [ChemIDplus:] synonym: "indole-3-butyric acid" EXACT [ChemIDplus:] synonym: "C12H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)" RELATED InChI [ChEBI:] xref: MSDchem:3IB "MSDchem" xref: ChemIDplus:133-32-4 "CAS Registry Number" xref: KEGG COMPOUND:133-32-4 "CAS Registry Number" xref: Gmelin:143637 "Gmelin Registry Number" xref: Beilstein:171120 "Beilstein Registry Number" xref: KEGG COMPOUND:C11284 "KEGG COMPOUND" is_a: CHEBI:37848 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:24810 is_a: CHEBI:22676 [Term] id: CHEBI:15955 name: discadenine alt_id: CHEBI:14183 alt_id: CHEBI:23845 alt_id: CHEBI:4655 synonym: "(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-amino-3-carboxypropyl)-N6-(delta2)-isopentenyladenine" RELATED [ChEBI:] synonym: "alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid" RELATED [ChEBI:] synonym: "Discadenine" EXACT [KEGG COMPOUND:] synonym: "C14H20N6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CNC1=C2N=CN=C2N(CC[C@H](N)C(O)=O)C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:69832-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C01804 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:38643 [Term] id: CHEBI:38648 name: dimethylbutyric acids synonym: "dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:38647 name: 3,3-dimethylbutyric acid synonym: "3,3-dimethyl-n-butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "t-butylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "tert-butylacetic acid" RELATED [ChemIDplus:] synonym: "DES-AMINO T-BUTYL GLYCINE" RELATED [MSDchem:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1070-83-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1070-83-3 "CAS Registry Number" xref: Beilstein:1740427 "Beilstein Registry Number" xref: Gmelin:662934 "Gmelin Registry Number" xref: MSDchem:DTG "MSDchem" is_a: CHEBI:38648 [Term] id: CHEBI:38640 name: spiromesifen synonym: "2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" RELATED [IUPAC:] synonym: "spiromesifen" EXACT [ChemIDplus:] synonym: "C23H30O4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:283594-90-1 "CAS Registry Number" xref: Beilstein:9659908 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:34833 relationship: has_functional_parent CHEBI:38647 is_a: CHEBI:24852 [Term] id: CHEBI:38649 name: 2,2-dimethylbutyric acid synonym: "2,2-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "alpha,alpha-dimethylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-dimethylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:1216794 "Gmelin Registry Number" xref: Beilstein:1720666 "Beilstein Registry Number" xref: ChemIDplus:595-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:595-37-9 "CAS Registry Number" is_a: CHEBI:38648 [Term] id: CHEBI:38650 name: 2,3-dimethylbutyric acid synonym: "2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethylbutyric acid" EXACT [ChemIDplus:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1098615 "Beilstein Registry Number" xref: ChemIDplus:14287-61-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14287-61-7 "CAS Registry Number" is_a: CHEBI:38648 [Term] id: CHEBI:38651 name: (R)-2,3-dimethylbutyric acid synonym: "(2R)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720651 "Beilstein Registry Number" is_a: CHEBI:38650 relationship: is_enantiomer_of CHEBI:38652 [Term] id: CHEBI:38652 name: (S)-2,3-dimethylbutyric acid synonym: "(2S)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:2037639 "Beilstein Registry Number" is_a: CHEBI:38650 relationship: is_enantiomer_of CHEBI:38651 [Term] id: CHEBI:38653 name: methylbutyric acid synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:37070 name: 2-methylbutyric acid synonym: "2-methybutyric acid" RELATED [ChemIDplus:] synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutyric acid" EXACT [NIST Chemistry WebBook:] synonym: "alpha-methyl butyric acid" RELATED [LIPID MAPS:] synonym: "alpha-methylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "butane-2-carboxylic acid" RELATED [ChEBI:] synonym: "ethylmethylacetic acid" RELATED [ChemIDplus:] synonym: "methylethylacetic acid" RELATED [ChemIDplus:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1098537 "Beilstein Registry Number" xref: ChemIDplus:116-53-0 "CAS Registry Number" xref: NIST Chemistry WebBook:116-53-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01020072 "LIPID MAPS instance" is_a: CHEBI:38653 relationship: is_conjugate_acid_of CHEBI:48946 [Term] id: CHEBI:45525 name: (R)-2-methylbutyric acid alt_id: CHEBI:38654 alt_id: CHEBI:45523 synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-METHYLBUTANOIC ACID" RELATED [MSDchem:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:1041646 "Gmelin Registry Number" xref: Beilstein:1720484 "Beilstein Registry Number" xref: MSDchem:SMB "MSDchem" is_a: CHEBI:37070 relationship: is_enantiomer_of CHEBI:38655 [Term] id: CHEBI:38655 name: (S)-2-methylbutyric acid synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-methylbutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720485 "Beilstein Registry Number" xref: ChemIDplus:1730-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1730-91-2 "CAS Registry Number" xref: Beilstein:3648078 "Beilstein Registry Number" xref: Gmelin:532948 "Gmelin Registry Number" is_a: CHEBI:37070 relationship: is_enantiomer_of CHEBI:45525 [Term] id: CHEBI:39426 name: perfluorobutyric acid synonym: "Perfluorobutanoic acid" RELATED [ChemIDplus:] synonym: "Perfluoropropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4HF7O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1426882 "Beilstein Registry Number" xref: ChemIDplus:375-22-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:33893 [Term] id: CHEBI:39551 name: (2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-\{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl\}pyrrolidin-2-yl)butanoic acid synonym: "(2S)-3-methyl-2-[(2R,3S)-3-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid" RELATED [MSDchem:] synonym: "C19H30N4O6S" RELATED FORMULA [MSDchem:] synonym: "CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c2coc(CN3CCCC3)n2)NS(C)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1/f/h25H" RELATED InChI [ChEBI:] xref: MSDchem:151 "MSDchem" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:46766 is_a: CHEBI:46775 is_a: CHEBI:46812 [Term] id: CHEBI:44860 name: 4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:39424 name: heptafluorobutyric anhydride synonym: "HFBA" RELATED [ChEBI:] synonym: "heptafluorobutanoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C8F14O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22" RELATED InChI [ChEBI:] xref: ChemIDplus:336-59-4 "CAS Registry Number" xref: Beilstein:856036 "Beilstein Registry Number" is_a: CHEBI:37143 is_a: CHEBI:33893 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:41198 name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid synonym: "3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid" RELATED [ChEBI:] synonym: "4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID" EXACT [MSDchem:] synonym: "4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11N3O5" RELATED FORMULA [MSDchem:] synonym: "OC(=O)CCCc1nc(no1)-c2cccc(c2)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: MSDchem:BTO "MSDchem" is_a: CHEBI:46809 relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:35716 [Term] id: CHEBI:43831 name: (2S)-2-[(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid is_a: CHEBI:38670 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:45661 name: (2R,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid is_a: CHEBI:48589 is_a: CHEBI:48588 is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:30772 [Term] id: CHEBI:15689 name: 2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:881 synonym: "2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-Dihydroxyisovaleric acid" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1756-18-9 "CAS Registry Number" xref: Beilstein:1756569 "Beilstein Registry Number" xref: KEGG COMPOUND:C04039 "KEGG COMPOUND" is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:30772 relationship: is_conjugate_acid_of CHEBI:11424 [Term] id: CHEBI:15684 name: (R)-2,3-dihydroxy-3-methylbutanoic acid alt_id: CHEBI:305 alt_id: CHEBI:18645 alt_id: CHEBI:10966 synonym: "(2R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3-Dihydroxy-isovaleric acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT [IntEnz:] synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1722372 "Beilstein Registry Number" xref: KEGG COMPOUND:C04272 "KEGG COMPOUND" is_a: CHEBI:15689 relationship: is_conjugate_acid_of CHEBI:49072 [Term] id: CHEBI:27681 name: (S)-2-acetyl-2-hydroxybutanoic acid alt_id: CHEBI:18730 alt_id: CHEBI:373 synonym: "(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-acetyl-2-hydroxybutyric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@](O)(C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06006 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30772 is_a: CHEBI:47881 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:49256 [Term] id: CHEBI:17418 name: valeric acid alt_id: CHEBI:44803 alt_id: CHEBI:7980 alt_id: CHEBI:43606 alt_id: CHEBI:27264 alt_id: CHEBI:27263 synonym: "1-butanecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]3-COOH" RELATED [IUPAC:] synonym: "Valeriansaeure" RELATED [ChEBI:] synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pentoic acid" RELATED [ChEBI:] synonym: "PENTANOIC ACID" RELATED [MSDchem:] synonym: "Pentanoate" RELATED [KEGG COMPOUND:] synonym: "Pentanoic acid" RELATED [KEGG COMPOUND:] synonym: "Valerate" RELATED [KEGG COMPOUND:] synonym: "Valerianic acid" RELATED [KEGG COMPOUND:] synonym: "Valeric acid" EXACT [KEGG COMPOUND:] synonym: "n-Pentanoate" RELATED [KEGG COMPOUND:] synonym: "n-Valeric acid" RELATED [KEGG COMPOUND:] synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:109-52-4 "CAS Registry Number" xref: Gmelin:26714 "Gmelin Registry Number" xref: Beilstein:969454 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010005 "LIPID MAPS instance" xref: MSDchem:PEI "MSDchem" xref: KEGG COMPOUND:109-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C00803 "KEGG COMPOUND" xref: ChemIDplus:109-52-4 "CAS Registry Number" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:31011 is_a: CHEBI:39418 [Term] id: CHEBI:25351 name: mevalonic acid synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:150-97-0 "CAS Registry Number" xref: Beilstein:1760672 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17418 relationship: is_conjugate_acid_of CHEBI:25350 is_a: CHEBI:35972 [Term] id: CHEBI:17710 name: (R)-mevalonic acid alt_id: CHEBI:345 alt_id: CHEBI:18691 synonym: "(3R)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mevalonate" RELATED [KEGG COMPOUND:] synonym: "3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "Mevalonic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-3,5-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "(R)-mevalonic acid" EXACT [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00418 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28880 is_a: CHEBI:25351 relationship: is_conjugate_acid_of CHEBI:36464 [Term] id: CHEBI:28880 name: (S)-mevalonic acid alt_id: CHEBI:428 alt_id: CHEBI:18791 synonym: "(3S)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,5-Dihydroxy-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Mevalonic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CCO)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02104 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17710 is_a: CHEBI:25351 relationship: is_conjugate_acid_of CHEBI:18790 [Term] id: CHEBI:15899 name: (R)-5-diphosphomevalonic acid alt_id: CHEBI:10989 alt_id: CHEBI:18674 alt_id: CHEBI:332 synonym: "(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-diphosphomevalonic acid" EXACT [IntEnz:] synonym: "(R)-5-diphosphomevalonate" RELATED [ChEBI:] synonym: "(R)-5-Diphosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "C6H14O10P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01143 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25351 is_a: CHEBI:36952 [Term] id: CHEBI:17436 name: (R)-5-phosphomevalonic acid alt_id: CHEBI:10990 alt_id: CHEBI:18675 alt_id: CHEBI:333 alt_id: CHEBI:10991 synonym: "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-5-phosphomevalonate" RELATED [ChEBI:] synonym: "(R)-5-Phosphomevalonate" RELATED [KEGG COMPOUND:] synonym: "(R)-5-Phosphomevaloonic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-Mevalonic acid 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H13O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CCOP(O)(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01107 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:25351 is_a: CHEBI:36952 [Term] id: CHEBI:15887 name: 5-aminopentanoic acid alt_id: CHEBI:12111 alt_id: CHEBI:20549 alt_id: CHEBI:2037 synonym: "5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-Amino-n-valeric acid" RELATED [ChemIDplus:] synonym: "5-Aminopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "5-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:660-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C00431 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35931 [Term] id: CHEBI:27512 name: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid alt_id: CHEBI:306 alt_id: CHEBI:18646 synonym: "(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-2,3-dihydroxy-3-methylvaleric acid" RELATED [ChEBI:] synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1704353 "Beilstein Registry Number" xref: KEGG COMPOUND:C06007 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:49258 [Term] id: CHEBI:17655 name: 4-hydroxy-2-oxopentanoic acid alt_id: CHEBI:11994 alt_id: CHEBI:1840 alt_id: CHEBI:20377 synonym: "4-hydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-oxopentanoic acid" EXACT [IntEnz:] synonym: "4-Hydroxy-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-2-oxovalerate" RELATED [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:3318-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C03589 "KEGG COMPOUND" xref: ChEBI:c0101 "UM-BBD compID" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35910 is_a: CHEBI:35970 [Term] id: CHEBI:15757 name: (S)-4-amino-5-oxopentanoic acid alt_id: CHEBI:42823 alt_id: CHEBI:18756 alt_id: CHEBI:42827 alt_id: CHEBI:404 synonym: "(4S)-4-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [ChemIDplus:] synonym: "(S)-4-amino-5-oxopentanoic acid" EXACT [IntEnz:] synonym: "glutamate-1-semialdehyde" RELATED [ChemIDplus:] synonym: "4-AMINO-5-OXO-PENTANOIC ACID" RELATED [MSDchem:] synonym: "(S)-4-Amino-5-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "L-Glutamate 1-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](N)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: MSDchem:GLQ "MSDchem" xref: ChemIDplus:68462-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C03741 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:33707 is_a: CHEBI:35952 relationship: is_conjugate_acid_of CHEBI:11022 [Term] id: CHEBI:15914 name: 2-amino-4-oxopentanoic acid alt_id: CHEBI:11514 alt_id: CHEBI:1008 alt_id: CHEBI:19462 synonym: "2-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-oxopentanoic acid" EXACT [IntEnz:] synonym: "2-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-4-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03341 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:33704 is_a: CHEBI:35950 [Term] id: CHEBI:17415 name: 2,5-dioxopentanoic acid alt_id: CHEBI:11454 alt_id: CHEBI:19385 alt_id: CHEBI:938 synonym: "2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxopentanoic acid" EXACT [IntEnz:] synonym: "2,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00433 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35951 [Term] id: CHEBI:28710 name: 3-hydroxy-3-methyl-2-oxopentanoic acid alt_id: CHEBI:20041 alt_id: CHEBI:1523 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35910 is_a: CHEBI:35969 [Term] id: CHEBI:17204 name: 4,5-dioxopentanoic acid alt_id: CHEBI:20274 alt_id: CHEBI:11925 alt_id: CHEBI:1747 synonym: "4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoglutarate semialdehyde" RELATED [ChEBI:] synonym: "4,5-Dioxopentanoate" RELATED [KEGG COMPOUND:] synonym: "4-Oxoglutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02800 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35951 [Term] id: CHEBI:28379 name: (R)-3-methyl-2-oxopentanoic acid alt_id: CHEBI:316 alt_id: CHEBI:18656 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35932 [Term] id: CHEBI:29024 name: 3-oxo-4-methylpentanoic acid alt_id: CHEBI:1621 alt_id: CHEBI:18673 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:47881 [Term] id: CHEBI:17646 name: mevaldic acid alt_id: CHEBI:25349 alt_id: CHEBI:6913 alt_id: CHEBI:14606 synonym: "3-hydroxy-3-methyl-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methyl-5-oxopentanoate" RELATED [ChEBI:] synonym: "Mevaldate" RELATED [KEGG COMPOUND:] synonym: "Mevaldic acid" EXACT [KEGG COMPOUND:] synonym: "mevaldic acid" EXACT [IntEnz:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:541-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C00772 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35952 is_a: CHEBI:35969 [Term] id: CHEBI:35932 name: 3-methyl-2-oxopentanoic acid relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35910 [Term] id: CHEBI:15614 name: (S)-3-methyl-2-oxopentanoic acid alt_id: CHEBI:18567 alt_id: CHEBI:213 alt_id: CHEBI:401 synonym: "(3S)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "(3S)-3-Methyl-2-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-Methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00671 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35146 is_a: CHEBI:35932 [Term] id: CHEBI:45564 name: 5-hydroxypentanoic acid alt_id: CHEBI:45561 alt_id: CHEBI:37122 synonym: "5-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyvaleric acid" RELATED [ChemIDplus:] synonym: "delta-hydroxypentanoic acid" RELATED [ChemIDplus:] synonym: "delta-hydroxyvaleric acid" RELATED [ChEBI:] synonym: "C5H10O3" RELATED FORMULA [ChEBI:] synonym: "OCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: MSDchem:SHO "MSDchem" xref: ChemIDplus:13392-69-3 "CAS Registry Number" xref: Beilstein:1700765 "Beilstein Registry Number" is_a: CHEBI:10615 relationship: is_conjugate_acid_of CHEBI:16230 is_a: CHEBI:37125 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:27265 name: valeryl group synonym: "CH3-[CH2]3-CO-" RELATED [IUPAC:] synonym: "Vl" RELATED [CBN:] synonym: "pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "valeryl" RELATED [CBN:] synonym: "C5H9O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17418 is_a: CHEBI:24027 [Term] id: CHEBI:25813 name: p-N,N-bis(2-chloroethyl)aminophenylvaleric acid is_a: CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:33856 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:40655 name: ethyl (4R)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-\{[(5-methylisoxazol-3-yl)carbonyl]amino\}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate is_a: CHEBI:33308 is_a: CHEBI:38275 is_a: CHEBI:37143 is_a: CHEBI:46813 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:2060 name: 5-guanidino-2-oxopentanoic acid synonym: "2-Oxo-5-guanidino-pentanoate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-5-guanidinopentanoate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-5-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "5-((aminoiminomethyl)amino)-2-oxopentanoic acid" RELATED [ChemIDplus:] synonym: "5-Guanidino-2-oxo-pentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Guanidino-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-carbamimidamido-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-keto-delta-guanidinovaleric acid" RELATED [ChemIDplus:] synonym: "C6H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h7,9,11H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:1778170 "Beilstein Registry Number" xref: ChemIDplus:3715-10-4 "CAS Registry Number" xref: KEGG COMPOUND:C03771 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:18253 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35910 [Term] id: CHEBI:41904 name: 5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy\}pentanoic acid is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:34008 name: (R)-3-hydroxy-3-methyl-2-oxopentanoic acid synonym: "(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxy-3-methyl-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:4961459 "Beilstein Registry Number" xref: KEGG COMPOUND:C14463 "KEGG COMPOUND" is_a: CHEBI:35868 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:17418 relationship: is_conjugate_acid_of CHEBI:49257 [Term] id: CHEBI:49259 name: (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid synonym: "(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(1R)-1-carboxyethyl]-L-norvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06326 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17418 relationship: is_conjugate_acid_of CHEBI:15602 [Term] id: CHEBI:49268 name: 5-amino-2-oxopentanoic acid synonym: "5-amino-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2-oxovaleric acid" RELATED [ChEBI:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "NCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1754668 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35910 is_a: CHEBI:35931 relationship: is_conjugate_acid_of CHEBI:17572 [Term] id: CHEBI:25799 name: oxopentanoic acid synonym: "oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:33033 name: 2-oxopentanoic acid alt_id: CHEBI:1262 alt_id: CHEBI:19754 synonym: "2-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Ketovaleric acid" RELATED [KEGG COMPOUND:] synonym: "2-ketopentanoic acid" RELATED [ChemIDplus:] synonym: "2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-ketovaleric acid" RELATED [ChEBI:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:635884 "Beilstein Registry Number" xref: KEGG COMPOUND:1821-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C06255 "KEGG COMPOUND" xref: ChemIDplus:1821-02-9 "CAS Registry Number" is_a: CHEBI:35910 is_a: CHEBI:25799 relationship: is_conjugate_acid_of CHEBI:28644 [Term] id: CHEBI:48430 name: 4-methyl-2-oxopentanoic acid alt_id: CHEBI:41619 alt_id: CHEBI:1891 synonym: "4-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-2-oxovaleric acid" RELATED [ChemIDplus:] synonym: "alpha-ketoisocaproic acid" RELATED [ChemIDplus:] synonym: "2-OXO-4-METHYLPENTANOIC ACID" RELATED [MSDchem:] synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-2-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:816-66-0 "CAS Registry Number" xref: MSDchem:COI "MSDchem" xref: KEGG COMPOUND:C00233 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17865 relationship: has_functional_parent CHEBI:33033 [Term] id: CHEBI:45630 name: 4-oxopentanoic acid alt_id: CHEBI:39149 alt_id: CHEBI:45628 synonym: "3-acetylpropionic acid" RELATED [ChemIDplus:] synonym: "3-ketobutane-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-ketovaleric acid" RELATED [ChemIDplus:] synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-acetylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-ketovaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "Laevulinsaeure" RELATED [ChEBI:] synonym: "LEVA" RELATED [ChemIDplus:] synonym: "levulinic acid" RELATED [ChemIDplus:] synonym: "LAEVULINIC ACID" RELATED [MSDchem:] synonym: "C5H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:123-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:123-76-2 "CAS Registry Number" xref: Gmelin:164703 "Gmelin Registry Number" xref: Beilstein:506796 "Beilstein Registry Number" xref: MSDchem:SHF "MSDchem" is_a: CHEBI:25799 relationship: is_conjugate_acid_of CHEBI:39150 [Term] id: CHEBI:17549 name: 5-aminolevulinic acid alt_id: CHEBI:20547 alt_id: CHEBI:2034 synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-aminolevulinic acid" RELATED [ChemIDplus:] synonym: "aminolevulinic acid" RELATED [ChemIDplus:] synonym: "5-Amino-4-oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "5-Amino-4-oxovaleric acid" RELATED [KEGG COMPOUND:] synonym: "5-Aminolevulinate" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1759139 "Beilstein Registry Number" xref: ChemIDplus:106-60-5 "CAS Registry Number" xref: KEGG COMPOUND:106-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C00430 "KEGG COMPOUND" is_a: CHEBI:35931 is_a: CHEBI:35950 relationship: is_conjugate_acid_of CHEBI:12109 relationship: has_functional_parent CHEBI:45630 [Term] id: CHEBI:27401 name: 3-oxopentanoic acid alt_id: CHEBI:1648 synonym: "3-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxovaleric acid" RELATED [ChEBI:] synonym: "3-Oxopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1748703 "Beilstein Registry Number" xref: KEGG COMPOUND:C02233 "KEGG COMPOUND" is_a: CHEBI:47881 relationship: is_conjugate_acid_of CHEBI:20177 is_a: CHEBI:25799 [Term] id: CHEBI:39153 name: 5-oxopentanoic acid alt_id: CHEBI:39151 alt_id: CHEBI:2115 synonym: "4-formylbutyric acid" RELATED [ChemIDplus:] synonym: "5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxovaleric acid" RELATED [ChEBI:] synonym: "5-Oxopentanoate" RELATED [KEGG COMPOUND:] synonym: "Glutarate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1747012 "Beilstein Registry Number" xref: ChemIDplus:5746-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C03273 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16120 is_a: CHEBI:25799 is_a: CHEBI:26643 [Term] id: CHEBI:5296 name: gemfibrozil synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid" RELATED [ChemIDplus:] synonym: "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gemfibrozil" EXACT [KEGG DRUG:] synonym: "Lopid (TN)" RELATED [KEGG DRUG:] synonym: "C15H22O3" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:25812-30-0 "CAS Registry Number" xref: KEGG DRUG:25812-30-0 "CAS Registry Number" xref: KEGG DRUG:D00334 "KEGG DRUG" is_a: CHEBI:35618 relationship: has_functional_parent CHEBI:17418 is_a: CHEBI:35679 [Term] id: CHEBI:39867 name: valproic acid alt_id: CHEBI:39858 alt_id: CHEBI:9926 synonym: "2-n-propyl-n-valeric acid" RELATED [NIST Chemistry WebBook:] synonym: "acido valproico" RELATED INN [ChemIDplus:] synonym: "n-DPA" RELATED [DrugBank:] synonym: "DPA" RELATED [NIST Chemistry WebBook:] synonym: "Di-n-propylessigsaeure" RELATED [ChemIDplus:] synonym: "Valproinsaeure" RELATED [ChEBI:] synonym: "acide valproique" RELATED INN [ChemIDplus:] synonym: "acidum valproicum" RELATED INN [ChemIDplus:] synonym: "dipropylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-PROPYL-PENTANOIC ACID" RELATED [MSDchem:] synonym: "2-propylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propylvaleric acid" RELATED [ChemIDplus:] synonym: "4-heptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "Depakene" RELATED BRAND_NAME [KEGG DRUG:] synonym: "di-n-propylacetic acid" RELATED [ChemIDplus:] synonym: "valproic acid" RELATED INN [ChemIDplus:] synonym: "C8H16O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCCC(CCC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:99-66-1 "CAS Registry Number" xref: DrugBank:DB00313 "DrugBank" xref: MSDchem:2PP "MSDchem" xref: ChemIDplus:1750447 "Beilstein Registry Number" xref: ChemIDplus:99-66-1 "CAS Registry Number" xref: KEGG DRUG:D00399 "KEGG DRUG" is_a: CHEBI:35477 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:16459 name: pentanamide alt_id: CHEBI:25887 alt_id: CHEBI:14749 alt_id: CHEBI:7979 synonym: "n-valeramide" RELATED [NIST Chemistry WebBook:] synonym: "pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pentanamide" EXACT [IntEnz:] synonym: "Pentanamide" EXACT [KEGG COMPOUND:] synonym: "Valeramide" RELATED [KEGG COMPOUND:] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)/f/h6H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:626-97-1 "CAS Registry Number" xref: ChemIDplus:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:626-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01842 "KEGG COMPOUND" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:17418 [Term] id: CHEBI:40422 name: N-[(1S)-1-\{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-4-methylpentanamide is_a: CHEBI:24436 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:16459 [Term] id: CHEBI:30776 name: hexanoic acid alt_id: CHEBI:5702 alt_id: CHEBI:40213 alt_id: CHEBI:24571 synonym: "n-hexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]4-COOH" RELATED [IUPAC:] synonym: "caproic acid" RELATED [ChemIDplus:] synonym: "capronic acid" RELATED [NIST Chemistry WebBook:] synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hexanoic acid" EXACT [KEGG COMPOUND:] synonym: "Hexylic acid" RELATED [KEGG COMPOUND:] synonym: "n-Caproic acid" RELATED [KEGG COMPOUND:] synonym: "HEXANOIC ACID" EXACT [MSDchem:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:142-62-1 "CAS Registry Number" xref: NIST Chemistry WebBook:142-62-1 "CAS Registry Number" xref: Gmelin:185066 "Gmelin Registry Number" xref: Beilstein:773837 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010006 "LIPID MAPS instance" xref: KEGG COMPOUND:142-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C01585 "KEGG COMPOUND" xref: MSDchem:6NA "MSDchem" is_a: CHEBI:26666 is_a: CHEBI:39418 relationship: is_conjugate_acid_of CHEBI:17120 [Term] id: CHEBI:17869 name: 6-hydroxyhexanoic acid alt_id: CHEBI:2191 synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "6-hydroxycaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "6-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "6-Hydroxyhexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1191-25-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1191-25-9 "CAS Registry Number" xref: Beilstein:1236785 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance" xref: KEGG COMPOUND:C06103 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32383 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35971 is_a: CHEBI:10615 [Term] id: CHEBI:15613 name: (3S)-3,6-diaminohexanoic acid alt_id: CHEBI:10885 alt_id: CHEBI:18564 alt_id: CHEBI:206 synonym: "(3S)-3,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [IntEnz:] synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [ChEBI:] synonym: "L-beta-lysine" RELATED [ChEBI:] synonym: "(3S)-3,6-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-beta-Lysine" RELATED [KEGG COMPOUND:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01142 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33706 is_a: CHEBI:35987 is_a: CHEBI:25095 [Term] id: CHEBI:15616 name: (3S,5S)-3,5-diaminohexanoic acid alt_id: CHEBI:10894 alt_id: CHEBI:18574 alt_id: CHEBI:13065 alt_id: CHEBI:220 synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT [IntEnz:] synonym: "(3S,5S)-3,5-diaminohexanoate" RELATED [ChEBI:] synonym: "(3S,5S)-3,5-Diaminocaproate" RELATED [KEGG COMPOUND:] synonym: "(3S,5S)-3,5-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-erythro-3,5-Diaminocaproate" RELATED [KEGG COMPOUND:] synonym: "L-erythro-3,5-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01186 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33706 is_a: CHEBI:35987 [Term] id: CHEBI:16926 name: 2,5-diaminohexanoic acid alt_id: CHEBI:19369 alt_id: CHEBI:928 alt_id: CHEBI:11447 synonym: "2,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diaminohexanoate" RELATED [KEGG COMPOUND:] synonym: "2,5-diaminohexanoic acid" EXACT [IntEnz:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05161 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33704 [Term] id: CHEBI:17308 name: 2-oxohexanoic acid alt_id: CHEBI:1256 synonym: "2-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA01060007 "LIPID MAPS instance" xref: KEGG COMPOUND:C00902 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35177 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:28422 name: 3-oxohexanoic acid alt_id: CHEBI:1640 alt_id: CHEBI:20171 synonym: "3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:47881 [Term] id: CHEBI:2165 name: 6-acetamido-3-oxohexanoic acid synonym: "3-keto-6-acetamidohexanoate" RELATED [ChemIDplus:] synonym: "6-Acetamido-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-acetamido-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H" RELATED InChI [ChEBI:] xref: ChemIDplus:59403-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C03682 "KEGG COMPOUND" is_a: CHEBI:47881 relationship: has_functional_parent CHEBI:28422 relationship: is_conjugate_acid_of CHEBI:17982 [Term] id: CHEBI:27713 name: (5S)-5-amino-3-oxohexanoic acid alt_id: CHEBI:18761 alt_id: CHEBI:11054 alt_id: CHEBI:408 synonym: "(5S)-5-amino-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-5-amino-3-oxohexanoate" RELATED [ChEBI:] synonym: "(S)-5-amino-3-oxo-hexanoic acid" RELATED [IntEnz:] synonym: "(S)-5-Amino-3-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03656 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:47881 is_a: CHEBI:35931 [Term] id: CHEBI:19450 name: 2-amino-5-oxohexanoic acid synonym: "2-amino-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChEBI:C05825 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:33704 is_a: CHEBI:35952 relationship: is_conjugate_acid_of CHEBI:1010 [Term] id: CHEBI:17534 name: 6-amino-2-oxohexanoic acid alt_id: CHEBI:12205 alt_id: CHEBI:2170 alt_id: CHEBI:20701 synonym: "6-amino-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-amino-2-oxohexanoic acid" EXACT [IntEnz:] synonym: "2-Oxo-6-aminocaproate" RELATED [KEGG COMPOUND:] synonym: "6-Amino-2-oxohexanoate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-6-aminocaproate" RELATED [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1756646 "Beilstein Registry Number" xref: KEGG COMPOUND:C03239 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35910 is_a: CHEBI:35958 [Term] id: CHEBI:16586 name: 6-aminohexanoic acid alt_id: CHEBI:40458 alt_id: CHEBI:2171 synonym: "6-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-aminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-aminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Aminocaproic acid" RELATED [ChemIDplus:] synonym: "EACA" RELATED [NIST Chemistry WebBook:] synonym: "6-AMINOHEXANOIC ACID" EXACT [MSDchem:] synonym: "6-Aminocaproic acid" RELATED [KEGG COMPOUND:] synonym: "6-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "Epsilcapramine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)" RELATED InChI [ChEBI:] xref: Gmelin:101724 "Gmelin Registry Number" xref: ChemIDplus:60-32-2 "CAS Registry Number" xref: NIST Chemistry WebBook:60-32-2 "CAS Registry Number" xref: Beilstein:906872 "Beilstein Registry Number" xref: MSDchem:ACA "MSDchem" xref: KEGG COMPOUND:60-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C02378 "KEGG COMPOUND" is_a: CHEBI:35958 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:15623 name: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid alt_id: CHEBI:229 alt_id: CHEBI:18579 synonym: "(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-deoxy-D-glycero-2,5-hexodiulosonic acid" RELATED [IntEnz:] synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4,6-Dihydroxy-2,5-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "2,5-Diketo-3-deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "3-Deoxy-D-glycero-2,5-hexodiulosonate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04349 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:29071 [Term] id: CHEBI:15624 name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid alt_id: CHEBI:10902 alt_id: CHEBI:18581 alt_id: CHEBI:231 synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT [IntEnz:] synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" RELATED [ChEBI:] synonym: "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04471 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35972 [Term] id: CHEBI:27530 name: 4-hydroxy-2-oxohexanoic acid alt_id: CHEBI:1839 alt_id: CHEBI:20376 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35970 [Term] id: CHEBI:28028 name: 6-hydroxy-2-oxohexanoic acid alt_id: CHEBI:2187 alt_id: CHEBI:20721 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35971 [Term] id: CHEBI:15888 name: 5-oxohexanoic acid alt_id: CHEBI:2114 alt_id: CHEBI:20621 synonym: "5-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "5-Ketohexanoic acid" RELATED [ChemIDplus:] synonym: "5-keto-n-caproic acid" RELATED [LIPID MAPS:] synonym: "5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-Ketocaproic acid" RELATED [ChemIDplus:] synonym: "delta-Oxocaproic acid" RELATED [ChemIDplus:] synonym: "gamma-Acetylbutyric acid" RELATED [ChemIDplus:] synonym: "4-Acetylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "5-Oxohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:3128-06-1 "CAS Registry Number" xref: LIPID MAPS:LMFA01060010 "LIPID MAPS instance" xref: KEGG COMPOUND:3128-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02129 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:12154 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35952 [Term] id: CHEBI:2490 name: 6-oxohexanoic acid synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:] synonym: "6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:1752422 "Beilstein Registry Number" xref: ChemIDplus:928-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C06102 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance" relationship: is_conjugate_acid_of CHEBI:18322 relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35960 [Term] id: CHEBI:15707 name: 2,6-dioxo-6-phenylhexanoic acid alt_id: CHEBI:958 alt_id: CHEBI:11459 alt_id: CHEBI:19405 synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Dioxo-6-phenylhexanoate" RELATED [KEGG COMPOUND:] synonym: "2,6-dioxo-6-phenylhexanoic acid" EXACT [IntEnz:] synonym: "C12H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CCCC(=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03750 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:35951 [Term] id: CHEBI:28376 name: 6-acetamido-2-oxohexanoic acid alt_id: CHEBI:20690 alt_id: CHEBI:2163 is_a: CHEBI:35910 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:36405 name: 2-aminohexanoic acid synonym: "2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "norleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1721748 "Beilstein Registry Number" xref: Gmelin:464584 "Gmelin Registry Number" xref: ChemIDplus:616-06-8 "CAS Registry Number" xref: NIST Chemistry WebBook:616-06-8 "CAS Registry Number" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30776 [Term] id: CHEBI:18347 name: L-2-aminohexanoic acid alt_id: CHEBI:21204 alt_id: CHEBI:6276 alt_id: CHEBI:13055 alt_id: CHEBI:44357 synonym: "(2S)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L(+)-norleucine" RELATED [NIST Chemistry WebBook:] synonym: "L-(+)-norleucine" RELATED [ChemIDplus:] synonym: "NORLEUCINE" RELATED [MSDchem:] synonym: "(S)-2-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:] synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "L-Aminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-Norleucine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1721750 "Beilstein Registry Number" xref: Gmelin:261032 "Gmelin Registry Number" xref: NIST Chemistry WebBook:327-57-1 "CAS Registry Number" xref: Beilstein:5241165 "Beilstein Registry Number" xref: MSDchem:NLE "MSDchem" xref: ChemIDplus:327-57-1 "CAS Registry Number" xref: KEGG COMPOUND:327-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C01933 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:21203 is_a: CHEBI:36405 relationship: is_enantiomer_of CHEBI:42101 is_a: CHEBI:25359 [Term] id: CHEBI:42101 name: D-2-aminohexanoic acid alt_id: CHEBI:42097 alt_id: CHEBI:36406 synonym: "D-NORLEUCINE" RELATED [MSDchem:] synonym: "(2R)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-norleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: MSDchem:DNE "MSDchem" xref: Beilstein:1721749 "Beilstein Registry Number" xref: Gmelin:261031 "Gmelin Registry Number" xref: ChemIDplus:327-56-0 "CAS Registry Number" is_a: CHEBI:36405 relationship: is_enantiomer_of CHEBI:18347 [Term] id: CHEBI:16691 name: dethiobiotin alt_id: CHEBI:23649 alt_id: CHEBI:14132 alt_id: CHEBI:4457 synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dethiobiotin" EXACT [IntEnz:] synonym: "Desthiobiotin" RELATED [KEGG COMPOUND:] synonym: "Dethiobiotin" EXACT [KEGG COMPOUND:] synonym: "C10H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1NC(=O)NC1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/f/h11-13H" RELATED InChI [ChEBI:] xref: Beilstein:177518 "Beilstein Registry Number" xref: KEGG COMPOUND:533-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C01909 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:25384 is_a: CHEBI:47857 is_a: CHEBI:38261 [Term] id: CHEBI:42280 name: (4R,5S)-dethiobiotin alt_id: CHEBI:42279 alt_id: CHEBI:36990 synonym: "(+)-dethiobiotin" RELATED [ChemIDplus:] synonym: "(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" RELATED [ChemIDplus:] synonym: "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "d-dethiobiotin" RELATED [ChemIDplus:] synonym: "desthiobiotin" RELATED [ChemIDplus:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:533-48-2 "CAS Registry Number" xref: Beilstein:84958 "Beilstein Registry Number" is_a: CHEBI:16691 relationship: is_enantiomer_of CHEBI:37000 [Term] id: CHEBI:36998 name: (4R,5R)-dethiobiotin synonym: "6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] xref: Beilstein:958699 "Beilstein Registry Number" is_a: CHEBI:16691 [Term] id: CHEBI:37000 name: (4S,5R)-dethiobiotin synonym: "6-[(4S,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1/f/h11-13H" RELATED InChI [ChEBI:] xref: Beilstein:958698 "Beilstein Registry Number" is_a: CHEBI:16691 relationship: is_enantiomer_of CHEBI:42280 [Term] id: CHEBI:37032 name: 3-hydroxy-5-oxohexanoic acid synonym: "3-Hydroxy-5-ketohexanoic acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)CC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:109138-72-9 "CAS Registry Number" is_a: CHEBI:35952 is_a: CHEBI:35969 relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:20051 [Term] id: CHEBI:24574 name: hexanoyl group synonym: "CH3-[CH2]4-CO-" RELATED [ChEBI:] synonym: "Hxo" RELATED [CBN:] synonym: "hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30776 is_a: CHEBI:24027 [Term] id: CHEBI:49255 name: N-(6-aminohexanoyl)-6-aminohexanoic acid synonym: "6-(6-aminohexanamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCCC(=O)NCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/f/h14,16H" RELATED InChI [ChEBI:] xref: Beilstein:1789861 "Beilstein Registry Number" xref: KEGG COMPOUND:C01255 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 is_a: CHEBI:29347 relationship: is_conjugate_acid_of CHEBI:16780 [Term] id: CHEBI:2164 name: 6-acetamido-3-aminohexanoic acid synonym: "6-Acetamido-3-aminohexanoate" RELATED [KEGG COMPOUND:] synonym: "6-acetamido-3-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC(N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30776 relationship: is_conjugate_acid_of CHEBI:17125 [Term] id: CHEBI:45571 name: heptanoic acid alt_id: CHEBI:24519 alt_id: CHEBI:45568 synonym: "n-heptanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Oenanthsaeure" RELATED [ChEBI:] synonym: "CH3-[CH2]5-COOH" RELATED [IUPAC:] synonym: "Heptansaeure" RELATED [ChEBI:] synonym: "enanthic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "heptoic acid" RELATED [NIST Chemistry WebBook:] synonym: "heptylic acid" RELATED [NIST Chemistry WebBook:] synonym: "HEPTANOIC ACID" EXACT [MSDchem:] synonym: "C7H14O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:111-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:111-14-8 "CAS Registry Number" xref: Gmelin:142428 "Gmelin Registry Number" xref: Beilstein:1744723 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010007 "LIPID MAPS instance" xref: MSDchem:SHV "MSDchem" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:32362 is_a: CHEBI:39418 [Term] id: CHEBI:42405 name: (3R,5R)-7-\{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl\}-3,5-dihydroxyheptanoic acid relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:37143 is_a: CHEBI:48536 [Term] id: CHEBI:39548 name: atorvastatin alt_id: CHEBI:2910 alt_id: CHEBI:39538 synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID" RELATED [MSDchem:] synonym: "Atorvastatin" EXACT [KEGG COMPOUND:] synonym: "C33H35FN2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1c(C(=O)Nc2ccccc2)c(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1/f/h35,39H" RELATED InChI [ChEBI:] xref: ChemIDplus:134523-00-5 "CAS Registry Number" xref: KEGG COMPOUND:134523-00-5 "CAS Registry Number" xref: Beilstein:8373630 "Beilstein Registry Number" xref: KEGG COMPOUND:C06834 "KEGG COMPOUND" xref: MSDchem:117 "MSDchem" is_a: CHEBI:35664 relationship: has_functional_parent CHEBI:45571 is_a: CHEBI:35972 is_a: CHEBI:26455 [Term] id: CHEBI:37287 name: (3R)-3-isopropenyl-6-oxoheptanoic acid synonym: "(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1725660 "Beilstein Registry Number" is_a: CHEBI:35960 relationship: has_functional_parent CHEBI:45571 relationship: is_conjugate_acid_of CHEBI:29001 relationship: is_enantiomer_of CHEBI:37291 [Term] id: CHEBI:37291 name: (3S)-3-isopropenyl-6-oxoheptanoic acid synonym: "(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid" RELATED [ChEBI:] synonym: "(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H](CCC(C)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:7805390 "Beilstein Registry Number" is_a: CHEBI:35960 relationship: has_functional_parent CHEBI:45571 relationship: is_conjugate_acid_of CHEBI:211 relationship: is_enantiomer_of CHEBI:37287 [Term] id: CHEBI:32363 name: heptanoyl group synonym: "CH3-[CH2]5-CO-" RELATED [IUPAC:] synonym: "Hpo" RELATED [CBN:] synonym: "heptanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:45571 is_a: CHEBI:24027 [Term] id: CHEBI:35547 name: perfluoroheptanoic acid synonym: "perfluoro-n-heptanoic acid" RELATED [ChemIDplus:] synonym: "perfluoroheptanoic acid" EXACT [ChemIDplus:] synonym: "tridecafluoro-1-heptanoic acid" RELATED [ChemIDplus:] synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7HF13O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1808210 "Beilstein Registry Number" xref: ChemIDplus:375-85-9 "CAS Registry Number" xref: Gmelin:589811 "Gmelin Registry Number" is_a: CHEBI:35551 relationship: has_functional_parent CHEBI:38847 relationship: has_functional_parent CHEBI:45571 [Term] id: CHEBI:28837 name: octanoic acid alt_id: CHEBI:44501 alt_id: CHEBI:3373 alt_id: CHEBI:25648 synonym: "n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC:] synonym: "Kaprylsaeure" RELATED [ChEBI:] synonym: "Octansaeure" RELATED [ChEBI:] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "octoic acid" RELATED [NIST Chemistry WebBook:] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [MSDchem:] synonym: "Caprylic acid" RELATED [KEGG COMPOUND:] synonym: "Octanoic acid" EXACT [KEGG COMPOUND:] synonym: "Octylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:124-07-2 "CAS Registry Number" xref: NIST Chemistry WebBook:124-07-2 "CAS Registry Number" xref: Gmelin:142966 "Gmelin Registry Number" xref: Beilstein:1747180 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01010008 "LIPID MAPS instance" xref: MSDchem:OCA "MSDchem" xref: KEGG COMPOUND:124-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C06423 "KEGG COMPOUND" is_a: CHEBI:26666 relationship: is_conjugate_acid_of CHEBI:25646 is_a: CHEBI:39418 [Term] id: CHEBI:16494 name: lipoic acid alt_id: CHEBI:6492 alt_id: CHEBI:25058 synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Liponsaeure" RELATED [ChemIDplus:] synonym: "alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Acetate-replacing factor" RELATED [ChemIDplus:] synonym: "Biletan" RELATED [ChemIDplus:] synonym: "Thioctansaeure" RELATED [ChEBI:] synonym: "Thioctsaeure" RELATED [ChEBI:] synonym: "Lipoic acid" EXACT [KEGG COMPOUND:] synonym: "Thioctic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-lipoic acid" RELATED [ChEBI:] synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:122410 "Beilstein Registry Number" xref: ChemIDplus:62-46-4 "CAS Registry Number" xref: Gmelin:720915 "Gmelin Registry Number" xref: Beilstein:81853 "Beilstein Registry Number" xref: KEGG COMPOUND:62-46-4 "CAS Registry Number" xref: KEGG COMPOUND:C00725 "KEGG COMPOUND" xref: NIST Chemistry WebBook:62-46-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:30313 is_a: CHEBI:33576 relationship: has_functional_parent CHEBI:28837 relationship: has_parent_hydride CHEBI:38226 is_a: CHEBI:39192 [Term] id: CHEBI:30314 name: (R)-lipoic acid synonym: "(+)-alpha-Lipoic acid" RELATED [ChemIDplus:] synonym: "(R)-(+)-lipoic acid" RELATED [ChEBI:] synonym: "(R)-1,2-Dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "1,2-Dithiolane-3R-pentanoic acid" RELATED [KEGG COMPOUND:] synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "Thioctic acid" RELATED [KEGG COMPOUND:] synonym: "Thioctic acid d-form" RELATED [ChemIDplus:] synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC[C@@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:1200-22-2 "CAS Registry Number" xref: Beilstein:81851 "Beilstein Registry Number" xref: KEGG COMPOUND:C00725 "KEGG COMPOUND" xref: COMe:MOL000161 "COMe" is_a: CHEBI:16494 relationship: is_enantiomer_of CHEBI:43796 is_a: CHEBI:26348 [Term] id: CHEBI:38232 name: (R)-lipoyl group synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25064 relationship: is_substituent_group_from CHEBI:30314 relationship: is_enantiomer_of CHEBI:38233 [Term] id: CHEBI:43796 name: (S)-lipoic acid alt_id: CHEBI:30315 alt_id: CHEBI:43790 synonym: "(S)-(-)-lipoic acid" RELATED [ChEBI:] synonym: "(S)-1,2-dithiolane-3-pentanoic acid" RELATED [ChemIDplus:] synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thioctic acid l-form" RELATED [ChemIDplus:] synonym: "LIPOIC ACID" RELATED [MSDchem:] synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@H]1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:1077-27-6 "CAS Registry Number" xref: Beilstein:81852 "Beilstein Registry Number" xref: MSDchem:LPA "MSDchem" is_a: CHEBI:16494 relationship: is_enantiomer_of CHEBI:30314 [Term] id: CHEBI:38233 name: (S)-lipoyl group synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:43796 is_a: CHEBI:25064 relationship: is_enantiomer_of CHEBI:38232 [Term] id: CHEBI:25064 name: lipoyl group synonym: "1,2-dithiolane-3-pentanoyl group" RELATED [ChEBI:] synonym: "5-(1,2-dithiolan-3-yl)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:16494 [Term] id: CHEBI:18047 name: dihydrolipoic acid alt_id: CHEBI:4569 alt_id: CHEBI:23752 synonym: "6,8-Dihydrothioctic acid" RELATED [ChemIDplus:] synonym: "6,8-dimercaptooctanoic acid" RELATED [ChemIDplus:] synonym: "6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DHLA" RELATED [ChEBI:] synonym: "dihydro-alpha-lipoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dihydrolipoic acid" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctic acid" RELATED [KEGG COMPOUND:] synonym: "C8H16O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1722777 "Beilstein Registry Number" xref: Beilstein:1763335 "Beilstein Registry Number" xref: ChemIDplus:462-20-4 "CAS Registry Number" xref: Gmelin:675796 "Gmelin Registry Number" xref: KEGG COMPOUND:462-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C02147 "KEGG COMPOUND" xref: NIST Chemistry WebBook:462-20-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:30316 [Term] id: CHEBI:45230 name: (R)-dihydrolipoic acid alt_id: CHEBI:30317 alt_id: CHEBI:45226 synonym: "(6R)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6R)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@@H](S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: MSDchem:RED "MSDchem" is_a: CHEBI:18047 [Term] id: CHEBI:30318 name: (S)-dihydrolipoic acid synonym: "(6S)-6,8-dimercaptooctanoic acid" RELATED [IUPAC:] synonym: "(6S)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCC[C@H](S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" RELATED InChI [ChEBI:] is_a: CHEBI:18047 [Term] id: CHEBI:37098 name: 3-hydroxyoctanoic acid synonym: "3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:14292-27-4 "CAS Registry Number" xref: Beilstein:1722650 "Beilstein Registry Number" xref: Beilstein:1760767 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:35969 [Term] id: CHEBI:37099 name: (R)-3-hydroxyoctanoic acid synonym: "(3R)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1722648 "Beilstein Registry Number" is_a: CHEBI:37098 relationship: is_enantiomer_of CHEBI:37100 [Term] id: CHEBI:37100 name: (S)-3-hydroxyoctanoic acid synonym: "(3S)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxycaprylic acid" RELATED [ChEBI:] synonym: "C6H16O3" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1722649 "Beilstein Registry Number" is_a: CHEBI:37098 relationship: is_enantiomer_of CHEBI:37099 [Term] id: CHEBI:44680 name: 3-oxooctanoic acid alt_id: CHEBI:37106 alt_id: CHEBI:44675 synonym: "3-Ketooctanoic acid" RELATED [ChemIDplus:] synonym: "3-keto-n-caprylic acid" RELATED [LIPID MAPS:] synonym: "3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:13283-91-5 "CAS Registry Number" xref: Beilstein:1761409 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01060017 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:28837 is_a: CHEBI:47881 [Term] id: CHEBI:25650 name: octanoyl group synonym: "CH3-[CH2]6-CO-" RELATED [ChEBI:] synonym: "Oco" RELATED [CBN:] synonym: "capryloyl" RELATED [ChEBI:] synonym: "caprylyl" RELATED [ChEBI:] synonym: "octanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 relationship: is_substituent_group_from CHEBI:28837 [Term] id: CHEBI:35549 name: perfluorooctanoic acid synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PFOA" RELATED [ChemIDplus:] synonym: "pentadecafluoro-1-octanoic acid" RELATED [ChemIDplus:] synonym: "pentadecafluoro-n-octanoic acid" RELATED [ChemIDplus:] synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-n-octanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "perfluorocaprylic acid" RELATED [ChemIDplus:] synonym: "perfluoroheptanecarboxylic acid" RELATED [ChemIDplus:] synonym: "perfluorooctanoic acid" EXACT [ChemIDplus:] synonym: "C8HF15O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:1809678 "Beilstein Registry Number" xref: ChemIDplus:335-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:335-67-1 "CAS Registry Number" xref: Gmelin:34320 "Gmelin Registry Number" is_a: CHEBI:35551 relationship: has_functional_parent CHEBI:38826 relationship: has_functional_parent CHEBI:28837 [Term] id: CHEBI:49265 name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoic acid synonym: "8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1/f/h20H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:28837 relationship: is_conjugate_acid_of CHEBI:15720 [Term] id: CHEBI:29019 name: nonanoic acid alt_id: CHEBI:7616 alt_id: CHEBI:25861 synonym: "n-nonanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]7-COOH" RELATED [IUPAC:] synonym: "Nonansaeure" RELATED [ChEBI:] synonym: "Pelargonsaeure" RELATED [ChEBI:] synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "nonoic acid" RELATED [NIST Chemistry WebBook:] synonym: "nonylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Nonanoic acid" EXACT [KEGG COMPOUND:] synonym: "Pelargonic acid" RELATED [KEGG COMPOUND:] synonym: "C9H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:112-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:112-05-0 "CAS Registry Number" xref: Beilstein:1752351 "Beilstein Registry Number" xref: Gmelin:185341 "Gmelin Registry Number" xref: LIPID MAPS:LMFA01010009 "LIPID MAPS instance" xref: KEGG COMPOUND:112-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C01601 "KEGG COMPOUND" is_a: CHEBI:26666 relationship: has_parent_hydride CHEBI:32892 relationship: is_conjugate_acid_of CHEBI:32361 is_a: CHEBI:39418 [Term] id: CHEBI:15830 name: 8-amino-7-oxononanoic acid alt_id: CHEBI:20808 alt_id: CHEBI:2308 synonym: "8-Amino-7-oxononanoic acid" EXACT [KEGG COMPOUND:] synonym: "C9H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01092 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:12266 relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:35983 is_a: CHEBI:33709 [Term] id: CHEBI:25580 name: nonanoyl group synonym: "CH3-[CH2]7-CO-" RELATED [IUPAC:] synonym: "Nno" RELATED [CBN:] synonym: "nonanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pelargonoyl" RELATED [ChEBI:] synonym: "C9H17O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29019 is_a: CHEBI:24027 [Term] id: CHEBI:38397 name: heptadecafluorononanoic acid synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Heptadecafluornonansaeure" RELATED [ChEBI:] synonym: "Heptadekafluornonansaeure" RELATED [ChEBI:] synonym: "PFNA" RELATED [ChEBI:] synonym: "Perfluornonansaeure" RELATED [ChEBI:] synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-n-nonanoic acid" RELATED [ChemIDplus:] synonym: "perfluorononan-1-oic acid" RELATED [ChemIDplus:] synonym: "perfluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9HF17O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:1897287 "Beilstein Registry Number" xref: Gmelin:317302 "Gmelin Registry Number" xref: ChemIDplus:375-95-1 "CAS Registry Number" xref: NIST Chemistry WebBook:375-95-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:29019 is_a: CHEBI:37143 [Term] id: CHEBI:38398 name: hexadecafluorononanoic acid synonym: "Hexadekafluornonansaeure" RELATED [ChEBI:] synonym: "hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:29019 [Term] id: CHEBI:38399 name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] synonym: "9-H-hexadecafluorononanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-H-Hexadekafluornonansaeure" RELATED [NIST Chemistry WebBook:] synonym: "hexadecafluoro-nonanoic acid" RELATED [ChemIDplus:] synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:1810228 "Beilstein Registry Number" xref: ChemIDplus:76-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:76-21-1 "CAS Registry Number" is_a: CHEBI:38398 [Term] id: CHEBI:10575 name: gamma-nonanolactone is_a: CHEBI:22950 relationship: has_functional_parent CHEBI:29019 [Term] id: CHEBI:2247 name: 7,8-diaminononanoic acid synonym: "7,8-Diaminononanoate" RELATED [KEGG COMPOUND:] synonym: "7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01037 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29019 relationship: is_conjugate_acid_of CHEBI:17830 [Term] id: CHEBI:42085 name: (7R,8S)-7,8-diaminononanoic acid synonym: "(7R,8S)-7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-DIAMINO-NONANOIC ACID" RELATED [MSDchem:] synonym: "C9H20N2O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)[C@H](N)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: MSDchem:DNN "MSDchem" is_a: CHEBI:2247 [Term] id: CHEBI:26666 name: short-chain fatty acids def: "Aliphatic monocarboxylic acids with a chain length of less than C10." [] is_a: CHEBI:35366 [Term] id: CHEBI:22959 name: butenoic acid synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26666 is_a: CHEBI:25413 [Term] id: CHEBI:17217 name: but-2-enoic acid alt_id: CHEBI:1027 alt_id: CHEBI:19484 synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butenoate" RELATED [KEGG COMPOUND:] synonym: "2-Butenoic acid" RELATED [KEGG COMPOUND:] synonym: "Crotonic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1098434 "Beilstein Registry Number" xref: KEGG COMPOUND:3724-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C01771 "KEGG COMPOUND" is_a: CHEBI:22959 relationship: is_conjugate_acid_of CHEBI:36258 [Term] id: CHEBI:19608 name: 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid synonym: "2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: ChEBI:c0393 "UM-BBD compID" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:49302 [Term] id: CHEBI:19609 name: 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid synonym: "2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: ChEBI:c0400 "UM-BBD compID" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:49302 [Term] id: CHEBI:36253 name: isocrotonic acid synonym: "(2Z)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-Butenoic Acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Crotonic Acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1719942 "Beilstein Registry Number" xref: ChemIDplus:503-64-0 "CAS Registry Number" xref: NIST Chemistry WebBook:503-64-0 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:36254 is_a: CHEBI:17217 [Term] id: CHEBI:36431 name: angelic acid synonym: "(2Z)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylisocrotonic acid" RELATED [ChemIDplus:] synonym: "cis-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Angelic acid" EXACT [ChemIDplus:] synonym: "Angelicasaeure" RELATED [ChEBI:] synonym: "Angelikasaeure" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:1420216 "Gmelin Registry Number" xref: Beilstein:1720302 "Beilstein Registry Number" xref: ChemIDplus:565-63-9 "CAS Registry Number" xref: NIST Chemistry WebBook:565-63-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:36253 is_a: CHEBI:36432 [Term] id: CHEBI:41131 name: crotonic acid alt_id: CHEBI:36250 alt_id: CHEBI:41125 synonym: "(2E)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-Crotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-Butenoic acid" RELATED [ChemIDplus:] synonym: "trans-Crotonic Acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]\\C(C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:107-93-7 "CAS Registry Number" xref: Beilstein:1719943 "Beilstein Registry Number" is_a: CHEBI:17217 relationship: is_conjugate_acid_of CHEBI:35899 [Term] id: CHEBI:9592 name: tiglic acid synonym: "(2E)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2,3-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2-methylbut-2-enoic acid" RELATED [ChemIDplus:] synonym: "(E)-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2,3-Dimethylacrylic acid" RELATED [KEGG COMPOUND:] synonym: "trans-2-methyl-2-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-alpha,beta-dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Tiglic acid" EXACT [KEGG COMPOUND:] synonym: "Tiglinsaeure" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C(\\C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1236500 "Beilstein Registry Number" xref: Gmelin:278139 "Gmelin Registry Number" xref: ChemIDplus:80-59-1 "CAS Registry Number" xref: KEGG COMPOUND:80-59-1 "CAS Registry Number" xref: NIST Chemistry WebBook:80-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C08279 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:41131 is_a: CHEBI:36432 [Term] id: CHEBI:36432 name: 2-methylbut-2-enoic acid synonym: "2-methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methylcrotonic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:13201-46-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13201-46-2 "CAS Registry Number" xref: Gmelin:217675 "Gmelin Registry Number" xref: Beilstein:8541120 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17217 [Term] id: CHEBI:37127 name: 3-methylbut-2-enoic acid synonym: "3,3-Dimethylacrylic acid" RELATED [ChemIDplus:] synonym: "3-Methyl-2-butenoic acid" RELATED [ChemIDplus:] synonym: "3-Methylcrotonic acid" RELATED [ChemIDplus:] synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta,beta-Dimethacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta-Dimethylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylcrotonic acid;" RELATED [NIST Chemistry WebBook:] synonym: "SENECIC ACID" RELATED [NIST Chemistry WebBook:] synonym: "Senecioic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720305 "Beilstein Registry Number" xref: ChemIDplus:541-47-9 "CAS Registry Number" xref: NIST Chemistry WebBook:541-47-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:17217 [Term] id: CHEBI:15825 name: 3-methylbut-2-enal alt_id: CHEBI:1594 alt_id: CHEBI:11852 synonym: "3,3-Dimethylacrolein" RELATED [ChemIDplus:] synonym: "3-Methyl-2-butenal" RELATED [ChemIDplus:] synonym: "3-Methylcrotonaldehyde" RELATED [ChEBI:] synonym: "3-methylbut-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "beta,beta-Dimethylacrolein" RELATED [NIST Chemistry WebBook:] synonym: "beta-Methylcrotonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Senecialdehyde" RELATED [ChemIDplus:] synonym: "Senecioaldehyde" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "3-Methylbut-2-enal" EXACT [KEGG COMPOUND:] synonym: "Prenal" RELATED [KEGG COMPOUND:] synonym: "3-methylbut-2-enal" EXACT [IntEnz:] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:107-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:107-86-8 "CAS Registry Number" xref: Beilstein:1734740 "Beilstein Registry Number" xref: KEGG COMPOUND:107-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C07330 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37127 is_a: CHEBI:17478 [Term] id: CHEBI:48305 name: 2-aminobut-2-enoic acid synonym: "2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1921966 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17217 is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:48306 [Term] id: CHEBI:35897 name: but-3-enoic acid synonym: "3-butenoic acid" RELATED [ChemIDplus:] synonym: "beta-butenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "but-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethenylacetic acid" RELATED [ChemIDplus:] synonym: "vinylacetic acid" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1699159 "Beilstein Registry Number" xref: Gmelin:362641 "Gmelin Registry Number" xref: ChemIDplus:625-38-7 "CAS Registry Number" xref: NIST Chemistry WebBook:625-38-7 "CAS Registry Number" is_a: CHEBI:22959 relationship: is_conjugate_acid_of CHEBI:35900 [Term] id: CHEBI:18558 name: (3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid synonym: "(3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid" RELATED [UM-BBD:] synonym: "(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO4" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(O)c(\\C=C\\C(=O)C(O)=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+/f/h14H" RELATED InChI [ChEBI:] xref: ChEBI:c0759 "UM-BBD compID" relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35910 [Term] id: CHEBI:29011 name: cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid alt_id: CHEBI:10477 alt_id: CHEBI:23296 relationship: has_functional_parent CHEBI:35897 is_a: CHEBI:35910 [Term] id: CHEBI:49223 name: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid synonym: "2'-Carboxybenzalpyruvate" RELATED [ChemIDplus:] synonym: "2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Cbap" RELATED [ChemIDplus:] synonym: "C11H8O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: ChemIDplus:85896-59-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: has_functional_parent CHEBI:35897 [Term] id: CHEBI:15612 name: (3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid alt_id: CHEBI:194 alt_id: CHEBI:18557 alt_id: CHEBI:10877 synonym: "2-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "trans-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate" RELATED [IntEnz:] synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+/f/h13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01275 "KEGG COMPOUND" is_a: CHEBI:49223 [Term] id: CHEBI:49222 name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid synonym: "(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2'-Carboxybenzalpyruvate" RELATED [KEGG COMPOUND:] synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-/f/h13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16149 "KEGG COMPOUND" is_a: CHEBI:49223 [Term] id: CHEBI:24580 name: hexenoic acid synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26666 is_a: CHEBI:25413 [Term] id: CHEBI:38355 name: hex-4-enoic acid synonym: "4-hexenoic acid" RELATED [LIPID MAPS:] synonym: "gamma-hexenoic acid" RELATED [LIPID MAPS:] synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720995 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance" is_a: CHEBI:24580 [Term] id: CHEBI:38353 name: 2-oxohex-4-enoic acid synonym: "2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:38351 relationship: has_functional_parent CHEBI:38355 [Term] id: CHEBI:28998 name: trans-2-oxohex-4-enoic acid alt_id: CHEBI:1255 synonym: "(4E)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-2-Oxohexenoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Oxohex-trans-4-enoate" RELATED [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06761 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:19751 is_a: CHEBI:38353 relationship: has_functional_parent CHEBI:38356 [Term] id: CHEBI:38352 name: cis-2-oxohex-4-enoic acid synonym: "(4Z)-2-oxohex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-oxo-4-hexenoic acid" RELATED [ChEBI:] synonym: "C6H8O3" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2075122 "Beilstein Registry Number" is_a: CHEBI:38353 relationship: is_conjugate_acid_of CHEBI:38354 relationship: has_functional_parent CHEBI:38357 [Term] id: CHEBI:38356 name: trans-hex-4-enoic acid synonym: "(4E)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720997 "Beilstein Registry Number" is_a: CHEBI:38355 [Term] id: CHEBI:38357 name: cis-hex-4-enoic acid synonym: "(4Z)-hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720996 "Beilstein Registry Number" is_a: CHEBI:38355 [Term] id: CHEBI:43973 name: mycophenolic acid is_a: CHEBI:38831 relationship: has_functional_parent CHEBI:38355 [Term] id: CHEBI:49283 name: hex-3-enoic acid synonym: "[H]C(CC)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] is_a: CHEBI:24580 [Term] id: CHEBI:49284 name: cis-hex-3-enoic acid synonym: "(3Z)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "(Z)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "cis-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1775-43-5 "CAS Registry Number" xref: Beilstein:1902955 "Beilstein Registry Number" is_a: CHEBI:49283 [Term] id: CHEBI:49285 name: trans-hex-3-enoic acid synonym: "(3E)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "(E)-3-Hexenoic acid" RELATED [ChEBI:] synonym: "trans-3-Hexenoic acid" RELATED [ChemIDplus:] synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:] synonym: "CC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1577-18-0 "CAS Registry Number" xref: Beilstein:1700862 "Beilstein Registry Number" is_a: CHEBI:49283 [Term] id: CHEBI:49293 name: 6-hydroxyhex-3-enoic acid synonym: "6-hydroxy-3-hexenoic acid" RELATED [ChEBI:] synonym: "6-hydroxyhex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCO)=CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:49283 is_a: CHEBI:35868 [Term] id: CHEBI:25897 name: pentenoic acid synonym: "pentenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25413 is_a: CHEBI:26666 [Term] id: CHEBI:35936 name: pent-4-enoic acid synonym: "4-pentenoic acid" RELATED [ChemIDplus:] synonym: "Delta(4)-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "allyl acetic acid" RELATED [LIPID MAPS:] synonym: "allylacetic acid" RELATED [ChemIDplus:] synonym: "pent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1633696 "Beilstein Registry Number" xref: ChemIDplus:591-80-0 "CAS Registry Number" xref: NIST Chemistry WebBook:591-80-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030007 "LIPID MAPS instance" is_a: CHEBI:25897 relationship: is_conjugate_acid_of CHEBI:35935 [Term] id: CHEBI:15885 name: L-2-amino-4-chloropent-4-enoic acid alt_id: CHEBI:21198 alt_id: CHEBI:6158 synonym: "(2S)-2-amino-4-chloropent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-amino-4-chloro-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-4-chloro-4-pentenoic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(Cl)=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3933203 "Beilstein Registry Number" xref: ChemIDplus:55528-30-8 "CAS Registry Number" xref: KEGG COMPOUND:55528-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C04075 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:35936 is_a: CHEBI:36683 relationship: is_conjugate_base_of CHEBI:32819 [Term] id: CHEBI:37318 name: 2-oxopent-4-enoic acid synonym: "2-keto-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-oxo-4-pentenoic acid" RELATED [ChemIDplus:] synonym: "2-oxopent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1851398 "Beilstein Registry Number" xref: ChemIDplus:20406-62-6 "CAS Registry Number" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11641 relationship: has_functional_parent CHEBI:35936 relationship: is_tautomer_of CHEBI:18355 [Term] id: CHEBI:35939 name: pent-2-enoic acid synonym: "2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethyl acrylic acid" RELATED [LIPID MAPS:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:626-98-2 "CAS Registry Number" xref: NIST Chemistry WebBook:626-98-2 "CAS Registry Number" xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance" is_a: CHEBI:25897 [Term] id: CHEBI:28993 name: cis-acetylacrylic acid alt_id: CHEBI:10481 alt_id: CHEBI:23305 relationship: has_functional_parent CHEBI:35939 [Term] id: CHEBI:38366 name: trans-pent-2-enoic acid synonym: "(2E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-pent-2-en-1-oic acid" RELATED [ChemIDplus:] synonym: "trans-2-pentenoic acid" RELATED [ChemIDplus:] synonym: "trans-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:13991-37-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13991-37-2 "CAS Registry Number" is_a: CHEBI:35939 [Term] id: CHEBI:38367 name: cis-pent-2-enoic acid synonym: "(2Z)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-pentenoic acid" RELATED [ChEBI:] synonym: "cis-alpha,beta-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-/f/h6H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16666-42-5 "CAS Registry Number" is_a: CHEBI:35939 [Term] id: CHEBI:42367 name: ethyl (2E,4S)-4-[((2R)-2-\{[N-(tert-butoxycarbonyl)-L-valyl]amino\}-2-phenylethanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is_a: CHEBI:38275 is_a: CHEBI:27267 is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:35939 [Term] id: CHEBI:38368 name: pent-3-enoic acid synonym: "3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-penteic acid" RELATED [LIPID MAPS:] synonym: "pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:5204-64-8 "CAS Registry Number" xref: NIST Chemistry WebBook:5204-64-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance" is_a: CHEBI:25897 [Term] id: CHEBI:38369 name: cis-pent-3-enoic acid synonym: "(3Z)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-pentenoic acid" RELATED [ChEBI:] synonym: "cis-beta,gamma-penteneoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:33698-87-2 "CAS Registry Number" xref: NIST Chemistry WebBook:33698-87-2 "CAS Registry Number" is_a: CHEBI:38368 [Term] id: CHEBI:38370 name: trans-pent-3-enoic acid synonym: "(3E)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-pentenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-pent-3-en-1-oic acid" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1617-32-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1617-32-9 "CAS Registry Number" is_a: CHEBI:38368 [Term] id: CHEBI:45133 name: pivalic acid alt_id: CHEBI:35815 alt_id: CHEBI:45132 synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylpropionic acid" RELATED [ChemIDplus:] synonym: "tert-pentanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "dimethylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "neopentanoic acid" RELATED [ChemIDplus:] synonym: "trimethylacetic acid" RELATED [ChemIDplus:] synonym: "PIVALIC ACID" EXACT [MSDchem:] synonym: "C5H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:75-98-9 "CAS Registry Number" xref: NIST Chemistry WebBook:75-98-9 "CAS Registry Number" xref: Gmelin:82375 "Gmelin Registry Number" xref: Beilstein:969480 "Beilstein Registry Number" xref: MSDchem:PIV "MSDchem" is_a: CHEBI:26666 [Term] id: CHEBI:24555 name: hexadienoic acid synonym: "hexadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:26666 [Term] id: CHEBI:35962 name: sorbic acid synonym: "2,4-Hexadiensaeure" RELATED [ChEBI:] synonym: "2,4-hexadienoic acid" RELATED [ChemIDplus:] synonym: "Sorbinsaeure" RELATED [ChEBI:] synonym: "hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CC([H])=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1741831 "Beilstein Registry Number" xref: ChemIDplus:22500-92-1 "CAS Registry Number" is_a: CHEBI:24555 relationship: is_conjugate_acid_of CHEBI:36550 [Term] id: CHEBI:28978 name: 2-hydroxy-6-oxo-6-(4-chlorophenyl)hexa-2,4-dienoic acid alt_id: CHEBI:19618 alt_id: CHEBI:1136 relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 is_a: CHEBI:36683 [Term] id: CHEBI:28990 name: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid alt_id: CHEBI:1134 synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C(O)=C\\C=C/C(=O)Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+/f/h16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07734 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:19327 [Term] id: CHEBI:17820 name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid alt_id: CHEBI:11588 alt_id: CHEBI:11587 alt_id: CHEBI:11458 alt_id: CHEBI:19619 alt_id: CHEBI:1137 synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT [IntEnz:] synonym: "2,6-Dioxo-6-phenylhexa-3-enoate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C(O)=C\\C=C\\C(=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-" RELATED InChI [ChEBI:] xref: ChEBI:c0374 "UM-BBD compID" xref: KEGG COMPOUND:C01273 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:35960 is_a: CHEBI:49302 [Term] id: CHEBI:36537 name: 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate alt_id: CHEBI:19616 alt_id: CHEBI:1133 relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:49302 is_a: CHEBI:35960 [Term] id: CHEBI:1135 name: 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid synonym: "(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OC(=O)/C(O)=C\\C=C/C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+/f/h16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07731 "KEGG COMPOUND" is_a: CHEBI:35960 relationship: has_functional_parent CHEBI:35962 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:36538 [Term] id: CHEBI:38358 name: (2E,4E)-hexa-2,4-dienoic acid synonym: "(2E,4E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-sorbic acid" RELATED [ChemIDplus:] synonym: "alpha-trans-gamma-trans-sorbic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-2,4-hexadienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-sorbic acid" RELATED [ChemIDplus:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1098547 "Beilstein Registry Number" xref: ChemIDplus:110-44-1 "CAS Registry Number" xref: NIST Chemistry WebBook:110-44-1 "CAS Registry Number" xref: Gmelin:260824 "Gmelin Registry Number" xref: Gmelin:3063 "Gmelin Registry Number" is_a: CHEBI:35962 [Term] id: CHEBI:38359 name: (2Z,4Z)-hexa-2,4-dienoic acid synonym: "(2Z,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis,cis-sorbic acid" RELATED [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C/C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720451 "Beilstein Registry Number" is_a: CHEBI:35962 [Term] id: CHEBI:38360 name: (2Z,4E)-hexa-2,4-dienoic acid synonym: "(2Z,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720452 "Beilstein Registry Number" is_a: CHEBI:35962 [Term] id: CHEBI:38361 name: (2E,4Z)-hexa-2,4-dienoic acid synonym: "(2E,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "C/C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1720453 "Beilstein Registry Number" is_a: CHEBI:35962 [Term] id: CHEBI:25638 name: octadienoic acids is_a: CHEBI:26208 is_a: CHEBI:26666 [Term] id: CHEBI:25654 name: octatrienoic acids is_a: CHEBI:26208 is_a: CHEBI:26666 [Term] id: CHEBI:25876 name: pentadienoic acid synonym: "pentadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 is_a: CHEBI:26666 [Term] id: CHEBI:35964 name: penta-2,4-dienoic acid synonym: "penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:626-99-3 "CAS Registry Number" is_a: CHEBI:25876 relationship: is_conjugate_acid_of CHEBI:37322 [Term] id: CHEBI:18355 name: 2-hydroxypenta-2,4-dienoic acid alt_id: CHEBI:19594 synonym: "2-hydroxy-2,4-pentadienoic acid" RELATED [ChEBI:] synonym: "2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(C=C)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35964 is_a: CHEBI:49302 relationship: is_conjugate_acid_of CHEBI:37319 relationship: is_tautomer_of CHEBI:37318 [Term] id: CHEBI:1113 name: cis-2-hydroxypenta-2,4-dienoic acid synonym: "(2E)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-Hydroxypenta-2,4-dienoate" RELATED [KEGG COMPOUND:] synonym: "C5H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C(O)=C/C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:10772855 "Beilstein Registry Number" xref: KEGG COMPOUND:159694-16-3 "CAS Registry Number" xref: KEGG COMPOUND:C00596 "KEGG COMPOUND" is_a: CHEBI:18355 [Term] id: CHEBI:48643 name: trans-2-hydroxypenta-2,4-dienoic acid synonym: "(2Z)-2-hydroxypenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C(O)=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:6591291 "Beilstein Registry Number" is_a: CHEBI:18355 [Term] id: CHEBI:37331 name: (E)-penta-2,4-dienoic acid synonym: "(2E)-penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1720083 "Beilstein Registry Number" is_a: CHEBI:35964 [Term] id: CHEBI:37316 name: (E,E)-piperic acid synonym: "(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,trans-piperinic acid" RELATED [ChEBI:] synonym: "Piperic acid (E,E)-form" RELATED [ChemIDplus:] synonym: "C12H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:136-72-1 "CAS Registry Number" xref: Beilstein:85624 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37331 is_a: CHEBI:38298 [Term] id: CHEBI:28821 name: piperine alt_id: CHEBI:12539 alt_id: CHEBI:7348 alt_id: CHEBI:21491 synonym: "(E,E)-1-piperoylpiperidine" RELATED [ChemIDplus:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" RELATED [ChemIDplus:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine" RELATED [NIST Chemistry WebBook:] synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-piperoylpiperidine" RELATED [NIST Chemistry WebBook:] synonym: "N-[(E,E)-piperoyl]-piperidine" RELATED [IntEnz:] synonym: "1-Piperoyl-piperidine" RELATED [KEGG COMPOUND:] synonym: "N-[(E,E)-Piperoyl]piperidine" RELATED [KEGG COMPOUND:] synonym: "Piperine" EXACT [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N3CCCCC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+" RELATED InChI [ChEBI:] xref: Gmelin:341351 "Gmelin Registry Number" xref: Beilstein:90741 "Beilstein Registry Number" xref: ChemIDplus:94-62-2 "CAS Registry Number" xref: NIST Chemistry WebBook:94-62-2 "CAS Registry Number" xref: KEGG COMPOUND:94-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C03882 "KEGG COMPOUND" is_a: CHEBI:38298 relationship: has_functional_parent CHEBI:37316 is_a: CHEBI:48591 [Term] id: CHEBI:27208 name: unsaturated fatty acids synonym: "unsaturated fatty acids" EXACT [LIPID MAPS:] xref: LIPID MAPS:LMFA0103 "LIPID MAPS class" is_a: CHEBI:35366 [Term] id: CHEBI:25413 name: monounsaturated fatty acids is_a: CHEBI:27208 [Term] id: CHEBI:23867 name: dodecenoic acid synonym: "dodecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1289-45-8 "CAS Registry Number" is_a: CHEBI:25413 [Term] id: CHEBI:38371 name: dodec-2-enoic acid synonym: "2-dodecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:4412-16-2 "CAS Registry Number" xref: NIST Chemistry WebBook:4412-16-2 "CAS Registry Number" is_a: CHEBI:23867 [Term] id: CHEBI:37162 name: trans-dodec-2-enoic acid synonym: "(2E)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1722819 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030037 "LIPID MAPS instance" is_a: CHEBI:38371 [Term] id: CHEBI:38372 name: cis-dodec-2-enoic acid synonym: "(2Z)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38371 [Term] id: CHEBI:38373 name: dodec-3-enoic acid synonym: "3-dodecenoic acid" RELATED [ChEBI:] synonym: "dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:23867 [Term] id: CHEBI:37207 name: cis-dodec-3-enoic acid synonym: "(3Z)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2325564 "Beilstein Registry Number" is_a: CHEBI:38373 [Term] id: CHEBI:38374 name: trans-dodec-3-enoic acid synonym: "(3E)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38373 [Term] id: CHEBI:38375 name: dodec-9-enoic acid synonym: "9-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "9-lauroleic acid" RELATED [LIPID MAPS:] synonym: "dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:38376 name: trans-dodec-9-enoic acid synonym: "(9E)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38375 [Term] id: CHEBI:38377 name: cis-dodec-9-enoic acid synonym: "(9Z)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38375 [Term] id: CHEBI:19143 name: 12-oxo-cis-dodec-9-enoic acid synonym: "(9Z)-12-oxododec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-9Z-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2964596 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38377 [Term] id: CHEBI:38379 name: dodec-10-enoic acid synonym: "10-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "10-lauroleic acid" RELATED [LIPID MAPS:] synonym: "dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:38378 name: trans-dodec-10-enoic acid synonym: "(10E)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38379 [Term] id: CHEBI:19144 name: 12-oxo-trans-dodec-10-enoic acid synonym: "(10E)-12-oxododec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12-oxo-10E-dodecenoic acid" RELATED [LIPID MAPS:] synonym: "Delta(10)-ODA" RELATED [ChemIDplus:] synonym: "traumatin" RELATED [ChemIDplus:] synonym: "C12H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:1707657 "Beilstein Registry Number" xref: ChemIDplus:65410-38-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01060093 "LIPID MAPS instance" is_a: CHEBI:35871 is_a: CHEBI:26158 relationship: has_functional_parent CHEBI:38378 [Term] id: CHEBI:38380 name: cis-dodec-10-enoic acid synonym: "(10Z)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-10-dodecenoic acid" RELATED [ChEBI:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2-/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:38379 [Term] id: CHEBI:38381 name: dodec-11-enoic acid synonym: "11-dodecenoic acid" RELATED [ChemIDplus:] synonym: "11-lauroleic acid" RELATED [LIPID MAPS:] synonym: "C12H22O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:65423-25-8 "CAS Registry Number" xref: LIPID MAPS:LMFA01030043 "LIPID MAPS instance" is_a: CHEBI:23867 [Term] id: CHEBI:36151 name: heptenoic acid synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25377-46-2 "CAS Registry Number" is_a: CHEBI:25413 [Term] id: CHEBI:36152 name: hept-2-enoic acid synonym: "2-heptenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-heptenoic acid" RELATED [LIPID MAPS:] synonym: "hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:18999-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:18999-28-5 "CAS Registry Number" xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance" is_a: CHEBI:36151 [Term] id: CHEBI:36153 name: 2,6-dimethyl-5-methylenehept-2-enoic acid relationship: has_functional_parent CHEBI:36152 [Term] id: CHEBI:23285 name: cis-2,6-dimethyl-5-methylenehept-2-enoic acid is_a: CHEBI:36153 [Term] id: CHEBI:27050 name: trans-2,6-dimethyl-5-methylenehept-2-enoic acid is_a: CHEBI:36153 [Term] id: CHEBI:38364 name: trans-hept-2-enoic acid synonym: "(2E)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-hept-2-enoic acid" RELATED [ChemIDplus:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:10352-88-2 "CAS Registry Number" is_a: CHEBI:36152 [Term] id: CHEBI:34329 name: (2Z)-3-bromohept-2-enoic acid synonym: "(2Z)-3-bromohept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z)-3-Bromoheptenoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Bromo-2Z-heptenoate" RELATED [KEGG COMPOUND:] synonym: "3-Bromo-2Z-heptenoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H11BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C(Br)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13793 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38364 [Term] id: CHEBI:38365 name: cis-hept-2-enoic acid synonym: "(2Z)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-hept-2-enoic acid" RELATED [ChEBI:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:36152 [Term] id: CHEBI:38363 name: hept-6-enoic acid synonym: "6-heptenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-heptenoic acid" RELATED [LIPID MAPS:] synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1119-60-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1119-60-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01030016 "LIPID MAPS instance" is_a: CHEBI:36151 [Term] id: CHEBI:38545 name: rosuvastatin synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C22H28FN3O6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: ChemIDplus:287714-41-4 "CAS Registry Number" xref: Beilstein:9670765 "Beilstein Registry Number" is_a: CHEBI:35664 relationship: has_functional_parent CHEBI:38363 is_a: CHEBI:39447 is_a: CHEBI:35358 is_a: CHEBI:37143 [Term] id: CHEBI:39448 name: undecenoic acid synonym: "undecenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1333-28-4 "CAS Registry Number" is_a: CHEBI:25413 [Term] id: CHEBI:35045 name: undec-10-enoic acid synonym: "10-hendecenoic acid" RELATED [ChemIDplus:] synonym: "10-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "10-undecylenic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-undecylenic acid" RELATED [ChemIDplus:] synonym: "omega-hendecenoic acid" RELATED [ChemIDplus:] synonym: "omega-undecenoic acid" RELATED [ChemIDplus:] synonym: "Undecylenic acid" RELATED [KEGG COMPOUND:] synonym: "undec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "undecen-10-acid-1" RELATED [NIST Chemistry WebBook:] synonym: "C11H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:112-38-9 "CAS Registry Number" xref: KEGG COMPOUND:112-38-9 "CAS Registry Number" xref: NIST Chemistry WebBook:112-38-9 "CAS Registry Number" xref: ChemIDplus:1762631 "Beilstein Registry Number" xref: Gmelin:408390 "Gmelin Registry Number" xref: KEGG COMPOUND:C13910 "KEGG COMPOUND" xref: LIPID MAPS:LMFA01030036 "LIPID MAPS instance" is_a: CHEBI:24127 is_a: CHEBI:39448 [Term] id: CHEBI:39449 name: undec-2-enoic acid synonym: "2-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "2-undecenoic acid" RELATED [ChemIDplus:] synonym: "undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1759751 "Beilstein Registry Number" xref: ChemIDplus:4189-02-0 "CAS Registry Number" xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance" is_a: CHEBI:39448 [Term] id: CHEBI:39450 name: trans-undec-2-enoic acid synonym: "(2E)-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+/f/h12H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15790-94-0 "CAS Registry Number" xref: Beilstein:1722519 "Beilstein Registry Number" is_a: CHEBI:39449 [Term] id: CHEBI:39451 name: cis-undec-2-enoic acid synonym: "(2Z)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1722518 "Beilstein Registry Number" is_a: CHEBI:39449 [Term] id: CHEBI:39453 name: undec-9-enoic acid synonym: "9-hendecenoic acid" RELATED [LIPID MAPS:] synonym: "9-undecenoic acid" RELATED [LIPID MAPS:] synonym: "undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1723194 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance" is_a: CHEBI:39448 [Term] id: CHEBI:39452 name: trans-undec-9-enoic acid synonym: "(9E)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-undecenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-9-undecenoic acid" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1723196 "Beilstein Registry Number" xref: ChemIDplus:37973-84-5 "CAS Registry Number" xref: NIST Chemistry WebBook:37973-84-5 "CAS Registry Number" is_a: CHEBI:39453 [Term] id: CHEBI:39454 name: cis-undec-9-enoic acid synonym: "(9Z)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-9-undecenoic acid" RELATED [ChEBI:] synonym: "C11H20O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1723195 "Beilstein Registry Number" is_a: CHEBI:39453 [Term] id: CHEBI:26208 name: polyunsaturated fatty acids is_a: CHEBI:27208 [Term] id: CHEBI:25633 name: octadecatrienoic acid synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:25048 name: linolenic acids is_a: CHEBI:25633 [Term] id: CHEBI:27432 name: alpha-linolenic acid alt_id: CHEBI:10298 alt_id: CHEBI:43891 alt_id: CHEBI:22462 synonym: "(9,12,15)-linolenic acid" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "alpha-linolenic acid" EXACT [NIST Chemistry WebBook:] synonym: "all-cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-Delta(9,12,15)-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "9,12,15-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "ALPHA-LINOLENIC ACID" EXACT [MSDchem:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] xref: Beilstein:1727693 "Beilstein Registry Number" xref: ChemIDplus:463-40-1 "CAS Registry Number" xref: NIST Chemistry WebBook:463-40-1 "CAS Registry Number" xref: Gmelin:57558 "Gmelin Registry Number" xref: KEGG COMPOUND:463-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C06427 "KEGG COMPOUND" xref: MSDchem:LNL "MSDchem" is_a: CHEBI:25681 is_a: CHEBI:25048 [Term] id: CHEBI:32388 name: alpha-linolenoyl group synonym: "(9,12,15)-linolenoyl" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-linolenoyl" RELATED [ChEBI:] synonym: "alphaLnn" RELATED [CBN:] synonym: "linolenoyl" RELATED [ChEBI:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27432 [Term] id: CHEBI:28661 name: gamma-linolenic acid alt_id: CHEBI:24197 alt_id: CHEBI:10573 synonym: "(6,9,12)-linolenic acid" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "all-cis-6,9,12-octadecatrienoic acid" RELATED [ChEBI:] synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "gamolenic acid" RELATED [ChemIDplus:] synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "6,9,12-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "gamma-Linolenic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:1712253 "Beilstein Registry Number" xref: NIST Chemistry WebBook:506-26-3 "CAS Registry Number" xref: KEGG COMPOUND:506-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C06426 "KEGG COMPOUND" is_a: CHEBI:36009 is_a: CHEBI:25048 [Term] id: CHEBI:32390 name: gamma-linolenoyl group synonym: "(6,9,12)-linolenoyl" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-linolenoyl" RELATED [ChEBI:] synonym: "gammaLnn" RELATED [CBN:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28661 [Term] id: CHEBI:38382 name: octadeca-9,11,13-trienoic acid synonym: "9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "eleostearic acid" RELATED [ChemIDplus:] synonym: "octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:13296-76-9 "CAS Registry Number" is_a: CHEBI:25633 [Term] id: CHEBI:10275 name: alpha-eleostearic acid synonym: "(9Z,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13E)-9,11,13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13E)-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Eleostearic acid" EXACT [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:506-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C08315 "KEGG COMPOUND" is_a: CHEBI:38382 [Term] id: CHEBI:28771 name: alpha-licanic acid alt_id: CHEBI:22461 alt_id: CHEBI:10297 synonym: "(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Oxo-9,11,13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Licanic acid" EXACT [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC\\C=C\\C=C\\C=C/CCCCC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:623-99-4 "CAS Registry Number" xref: KEGG COMPOUND:623-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08319 "KEGG COMPOUND" is_a: CHEBI:35950 relationship: has_functional_parent CHEBI:10275 [Term] id: CHEBI:8638 name: punicic acid synonym: "(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Punicic acid" EXACT [KEGG COMPOUND:] synonym: "cis-9,trans-11,cis-13-Octadecatrienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC/C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:544-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C08364 "KEGG COMPOUND" is_a: CHEBI:38382 [Term] id: CHEBI:38383 name: (E,Z,E)-octadeca-9,11,13-trienoic acid synonym: "(9E,11Z,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(9E,11Z,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC/C=C/C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:506-23-0 "CAS Registry Number" is_a: CHEBI:38382 [Term] id: CHEBI:38384 name: all-trans-octadeca-9,11,13-trienoic acid synonym: "(9E,11E,13E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(9E,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E,E)-9,11,13-octadecatrienoic acid" RELATED [ChemIDplus:] synonym: "(E,E,E)-octadeca-9,11,13-trienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:544-73-0 "CAS Registry Number" is_a: CHEBI:38382 [Term] id: CHEBI:38386 name: octadeca-11,13,15-trienoic acid synonym: "1,13,15-octadecatrienoic acid" RELATED [ChEBI:] synonym: "octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:25633 [Term] id: CHEBI:44602 name: (E,E,Z)-octadeca-11,13,15-trienoic acid alt_id: CHEBI:44599 alt_id: CHEBI:38385 synonym: "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C=C/C=C/CCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+/f/h19H" RELATED InChI [ChEBI:] xref: MSDchem:ODT "MSDchem" is_a: CHEBI:38386 [Term] id: CHEBI:38387 name: octadeca-9,11,15-trienoic acid synonym: "9,11,15-octadecatrienoic acid" RELATED [ChEBI:] synonym: "octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:25633 relationship: is_conjugate_acid_of CHEBI:38390 [Term] id: CHEBI:15653 name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid alt_id: CHEBI:262 alt_id: CHEBI:18616 synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "12,13(S)-EOT" RELATED [KEGG COMPOUND:] synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14u/t16-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04672 "KEGG COMPOUND" is_a: CHEBI:23931 relationship: is_conjugate_acid_of CHEBI:36438 relationship: has_functional_parent CHEBI:38387 [Term] id: CHEBI:48907 name: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid synonym: "(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:2645145 "Beilstein Registry Number" is_a: CHEBI:38387 [Term] id: CHEBI:48905 name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid synonym: "(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13(S)-HPOT" RELATED [ChEBI:] synonym: "13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" RELATED [ChEBI:] synonym: "C18H30O4" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4188888 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:48907 [Term] id: CHEBI:38388 name: octadeca-9,11,14-trienoic acid synonym: "9,11,14-octadecatrienoic acid" RELATED [ChEBI:] synonym: "octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:25633 relationship: is_conjugate_acid_of CHEBI:38391 [Term] id: CHEBI:38389 name: (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid synonym: "(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "CCC\\C=C/C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:38388 [Term] id: CHEBI:15656 name: (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid alt_id: CHEBI:19145 alt_id: CHEBI:265 alt_id: CHEBI:18622 synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04785 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36435 relationship: has_functional_parent CHEBI:38389 [Term] id: CHEBI:38396 name: lamenallenic acid synonym: "(16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lamenallensaeure" RELATED [ChEBI:] synonym: "octadeca-5,6-trans-16-trienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4136861 "Beilstein Registry Number" xref: LIPID MAPS:LMFA01030340 "LIPID MAPS instance" is_a: CHEBI:22355 is_a: CHEBI:25633 [Term] id: CHEBI:38403 name: (R)-lamenallenic acid synonym: "(5R,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-lamenallenic acid" RELATED [ChEBI:] synonym: "(-)-octadeca-5,6-trans-16-trienoic acid" RELATED [ChEBI:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4136862 "Beilstein Registry Number" is_a: CHEBI:38396 relationship: is_enantiomer_of CHEBI:38413 [Term] id: CHEBI:38413 name: (S)-lamenallenic acid synonym: "(5S,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:38396 relationship: is_enantiomer_of CHEBI:38403 [Term] id: CHEBI:35311 name: carotenoic acids synonym: "carotenoic acid" RELATED [ChEBI:] is_a: CHEBI:27325 is_a: CHEBI:26208 [Term] id: CHEBI:3136 name: bixin synonym: "COC(=O)\\C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-/f/h26H" RELATED InChI [ChEBI:] is_a: CHEBI:35311 [Term] id: CHEBI:3918 name: crocetin synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O)\\C=C\\C=C(/C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+/f/h21,23H" RELATED InChI [ChEBI:] is_a: CHEBI:35311 [Term] id: CHEBI:22355 name: allenic fatty acids synonym: "allenic fatty acid" RELATED [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:25681 name: omega-3 fatty acids synonym: "omega-3 fatty acid" RELATED [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:24513 name: heptadienoic acids is_a: CHEBI:26208 [Term] id: CHEBI:36009 name: omega-6 fatty acids synonym: "omega-6 fatty acid" RELATED [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:37211 name: dodecadienoic acid synonym: "dodecadienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:37210 name: cis,cis-dodeca-3,6-dienoic acid synonym: "(3Z,6Z)-dodeca-3,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1862617 "Beilstein Registry Number" is_a: CHEBI:37211 [Term] id: CHEBI:37212 name: (2-trans,6-cis)-dodeca-2,6-dienoic acid synonym: "(2E,6Z)-dodeca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC\\C=C/CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:94088-26-3 "CAS Registry Number" is_a: CHEBI:37211 [Term] id: CHEBI:37810 name: octadecatetraenoic acids synonym: "octadecatetraenoic acid" RELATED [ChEBI:] is_a: CHEBI:26208 [Term] id: CHEBI:32408 name: parinaric acid synonym: "9,11,13,15-octadecatetraenoic acid" RELATED [ChemIDplus:] synonym: "octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "parinaric acid" EXACT [ChemIDplus:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CC([H])=CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:18427-44-6 "CAS Registry Number" is_a: CHEBI:37810 [Term] id: CHEBI:23899 name: icosanoids def: "Unsaturated C20 fatty acids and skeletally related compounds." [] synonym: "eicosanoids" RELATED [LIPID MAPS:] synonym: "icosanoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMFA03 "LIPID MAPS class" is_a: CHEBI:27208 [Term] id: CHEBI:24644 name: HPETEs def: "Mono-hydroperoxy (e)icosatetraenoic acids (HPETEs) are the primary products of lipoxygenase-catalysed oxygenation of arachidonic acid." [] synonym: "Mono-hydroperoxy icosatetraenoic acids" RELATED [ChEBI:] is_a: CHEBI:23899 [Term] id: CHEBI:25029 name: leukotrienes def: "Linear C20 endogenous metabolites of arachidonic acid (icosa-5,8,11,14-tetraenoic acid) containing a terminal carboxy function and four or more double bonds (three or more of which are conjugated) as well as other functional groups." [] synonym: "Leukotrien" RELATED [ChEBI:] synonym: "leucotriene" RELATED [ChEBI:] synonym: "leucotrienes" RELATED [ChEBI:] synonym: "leukotriene" RELATED [ChEBI:] synonym: "leukotrienes" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMFA0302 "LIPID MAPS class" is_a: CHEBI:23899 [Term] id: CHEBI:26347 name: prostanoids def: "The family of natural prostaglandins and prostaglandin-like compounds." [] synonym: "prostanoid" RELATED [ChEBI:] synonym: "prostanoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23899 [Term] id: CHEBI:26995 name: thromboxanes def: "A class of oxygenated oxane derivatives, originally derived from prostaglandin precursors in platelets, that stimulate aggregation of platelets and constriction of blood vessels." [] synonym: "thromboxane" RELATED [ChEBI:] xref: LIPID MAPS:LMFA0303 "LIPID MAPS class" is_a: CHEBI:26347 [Term] id: CHEBI:26996 name: thromboxanes B synonym: "TXB" RELATED [ChEBI:] synonym: "OC1C[C@H](O)C([*])C([*])O1" RELATED SMILES [ChEBI:] is_a: CHEBI:26995 [Term] id: CHEBI:28728 name: thromboxane B2 alt_id: CHEBI:9576 alt_id: CHEBI:26994 synonym: "(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "TXB2" RELATED [LIPID MAPS:] synonym: "TXB2" RELATED [ChEBI:] synonym: "Thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "C20H34O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:54397-85-2 "CAS Registry Number" xref: LIPID MAPS:LMFA03030002 "LIPID MAPS instance" xref: KEGG COMPOUND:C05963 "KEGG COMPOUND" is_a: CHEBI:26996 [Term] id: CHEBI:28667 name: 11-dehydro-thromboxane B2 alt_id: CHEBI:19122 alt_id: CHEBI:710 synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "11-Dehydro-txb2" RELATED [ChemIDplus:] synonym: "11-Dehydrothromboxane B2" RELATED [ChemIDplus:] synonym: "11-Keto-thromboxane B2" RELATED [ChemIDplus:] synonym: "11-dehydro-TXB2" RELATED [LIPID MAPS:] synonym: "11-dehydro-TXB2" RELATED [ChEBI:] synonym: "11-Dehydro-thromboxane B2" EXACT [KEGG COMPOUND:] synonym: "C20H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:67910-12-7 "CAS Registry Number" xref: LIPID MAPS:LMFA03030004 "LIPID MAPS instance" xref: KEGG COMPOUND:C05964 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28728 [Term] id: CHEBI:36088 name: thromboxanes A synonym: "TXA" RELATED [ChEBI:] synonym: "[*]C1C([*])O[C@H]2C[C@@H]1O2" RELATED SMILES [ChEBI:] is_a: CHEBI:26995 [Term] id: CHEBI:15627 name: thromboxane A2 alt_id: CHEBI:18589 alt_id: CHEBI:26993 alt_id: CHEBI:10915 alt_id: CHEBI:9575 synonym: "(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid" RELATED [LIPID MAPS:] synonym: "TXA-2" RELATED [ChemIDplus:] synonym: "TXA2" RELATED [ChEBI:] synonym: "thromboxane A2" EXACT [IntEnz:] synonym: "(5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid" RELATED [KEGG COMPOUND:] synonym: "Thromboxane A2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA03030001 "LIPID MAPS instance" xref: KEGG COMPOUND:57576-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C02198 "KEGG COMPOUND" is_a: CHEBI:23931 is_a: CHEBI:36088 [Term] id: CHEBI:36092 name: clavulones def: "A class of esterified prostanoids obtained from marine corals." [] xref: LIPID MAPS:LMFA0312 "LIPID MAPS class" is_a: CHEBI:26347 [Term] id: CHEBI:34642 name: clavulone I synonym: "Clavulone I" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)\\C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3658161 "Beilstein Registry Number" xref: KEGG COMPOUND:C13810 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120001 "LIPID MAPS instance" is_a: CHEBI:36092 [Term] id: CHEBI:34643 name: clavulone II synonym: "Clavulone II" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5E,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)\\C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3658162 "Beilstein Registry Number" xref: ChemIDplus:85700-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C13812 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120002 "LIPID MAPS instance" is_a: CHEBI:36092 is_a: CHEBI:35610 [Term] id: CHEBI:34644 name: clavulone III synonym: "Clavulone III" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5E,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)\\C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13813 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120003 "LIPID MAPS instance" is_a: CHEBI:36092 [Term] id: CHEBI:34645 name: clavulone IV synonym: "Clavulone IV" EXACT [KEGG COMPOUND:] synonym: "methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)\\C1=C/C=C\\[C@@H](CCC(=O)OC)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13814 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03120004 "LIPID MAPS instance" is_a: CHEBI:36092 [Term] id: CHEBI:36036 name: icosatrienoic acids is_a: CHEBI:23899 [Term] id: CHEBI:36037 name: (5Z,9E,14Z)-icosa-5,9,14-trienoic acid synonym: "(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid" RELATED [ChEBI:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36036 [Term] id: CHEBI:15631 name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:252 alt_id: CHEBI:18597 alt_id: CHEBI:10923 synonym: "(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [IntEnz:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04849 "KEGG COMPOUND" is_a: CHEBI:23931 relationship: has_functional_parent CHEBI:36037 [Term] id: CHEBI:15630 name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid alt_id: CHEBI:18598 alt_id: CHEBI:10922 alt_id: CHEBI:253 synonym: "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" RELATED [IntEnz:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04843 "KEGG COMPOUND" is_a: CHEBI:35868 relationship: has_functional_parent CHEBI:36037 [Term] id: CHEBI:36190 name: hepoxilin A3 alt_id: CHEBI:34783 alt_id: CHEBI:5670 synonym: "(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-EH-2" RELATED [ChemIDplus:] synonym: "8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid" RELATED [ChemIDplus:] synonym: "8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "Hepoxilin A" RELATED [ChemIDplus:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "Hepoxilin A3" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C\\C=C/CCCCC)O[C@@]1([H])\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:85589-24-8 "CAS Registry Number" xref: LIPID MAPS:LMFA03090005 "LIPID MAPS instance" xref: KEGG COMPOUND:C14808 "KEGG COMPOUND" is_a: CHEBI:36200 relationship: has_functional_parent CHEBI:36037 is_a: CHEBI:23931 [Term] id: CHEBI:36203 name: trioxilin A3 alt_id: CHEBI:35031 alt_id: CHEBI:9739 synonym: "(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,11,12-Teta" RELATED [ChemIDplus:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "Trioxilin A3" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:68860-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C14809 "KEGG COMPOUND" is_a: CHEBI:36201 relationship: has_functional_parent CHEBI:36037 is_a: CHEBI:35868 [Term] id: CHEBI:36200 name: hepoxilins def: "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway." [] is_a: CHEBI:36036 [Term] id: CHEBI:34784 name: hepoxilin B3 synonym: "(5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "10-hydroxy-11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid" RELATED [LIPID MAPS:] synonym: "Hepoxilin B3" EXACT [KEGG COMPOUND:] synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H]1O[C@@H]1C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:71799-95-6 "CAS Registry Number" xref: KEGG COMPOUND:C14810 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03090003 "LIPID MAPS instance" is_a: CHEBI:36200 relationship: has_functional_parent CHEBI:36202 is_a: CHEBI:23931 [Term] id: CHEBI:36201 name: trioxilins def: "Trihydroxy icosatrienoic acids, the hydrolysis products of hepoxilins." [] is_a: CHEBI:36036 [Term] id: CHEBI:35032 name: trioxilin B3 synonym: "(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid" RELATED [KEGG COMPOUND:] synonym: "Trioxilin B3" EXACT [KEGG COMPOUND:] synonym: "C20H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1/f/h23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14811 "KEGG COMPOUND" is_a: CHEBI:36201 relationship: has_functional_parent CHEBI:36202 is_a: CHEBI:35868 [Term] id: CHEBI:36202 name: (5Z,8Z,14Z)-icosa-5,8,14-trienoic acid synonym: "(5Z,8Z,14Z)-eicosa-5,8,14-trienoic acid" RELATED [ChEBI:] synonym: "(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:36036 [Term] id: CHEBI:36142 name: levuglandins def: "Seco-prostaglandins related formally to the corresponding prostaglandins by aldol condensation." [] is_a: CHEBI:23899 [Term] id: CHEBI:34820 name: levuglandin D2 synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-9,10-secoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "LGD2" RELATED [KEGG COMPOUND:] synonym: "Levuglandin D2" EXACT [KEGG COMPOUND:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13808 "KEGG COMPOUND" is_a: CHEBI:36142 [Term] id: CHEBI:34821 name: levuglandin E2 synonym: "(5Z,13E,15S)-15-hydroxy-9,11-dioxo-10,11-secoprosta-5,13-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" RELATED [KEGG COMPOUND:] synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid" RELATED [KEGG COMPOUND:] synonym: "LGE2" RELATED [KEGG COMPOUND:] synonym: "Levuglandin E2" EXACT [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:91712-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C13807 "KEGG COMPOUND" xref: LIPID MAPS:LMFA03100001 "LIPID MAPS instance" is_a: CHEBI:36142 [Term] id: CHEBI:36275 name: HETEs def: "Monohydroxy (e)icosatetraenoic acids, formed rapidly in mammalian cells by reduction of the corresponding monohydroperoxy compounds (HPETEs)." [] is_a: CHEBI:23899 [Term] id: CHEBI:43669 name: 3-\{(2Z)-2-\{[3-(2-carboxyethyl)-5-\{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl\}-4-methyl-1H-pyrrol-2-yl]methylene\}-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-3-yl\}propanoic acid is_a: CHEBI:26455 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:36275 [Term] id: CHEBI:25380 name: acetylenic fatty acids is_a: CHEBI:27208 is_a: CHEBI:22339 [Term] id: CHEBI:48444 name: hexynoic acids is_a: CHEBI:25380 [Term] id: CHEBI:42050 name: 6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl\}hex-5-ynoic acid is_a: CHEBI:48444 is_a: CHEBI:38338 [Term] id: CHEBI:36326 name: octadecanoids def: "Unsaturated C18 fatty acids and skeletally related compounds." [] is_a: CHEBI:27208 [Term] id: CHEBI:36328 name: HODEs def: "Hydroxy-octadecadienoic acids, formed in mammalian cells from the corresponding hydroperoxy compounds (HPODEs)." [] is_a: CHEBI:36326 [Term] id: CHEBI:34496 name: 9(S)-HODE synonym: "(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9S)-Hydroxyoctadecadinoiec acid" RELATED [KEGG COMPOUND:] synonym: "9(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC/C=C\\C=C\\[C@@H](O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:73543-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C14767 "KEGG COMPOUND" is_a: CHEBI:36328 [Term] id: CHEBI:34154 name: 13(S)-HODE synonym: "(13S)-Hydroxyoctadecadienoic acid" RELATED [KEGG COMPOUND:] synonym: "(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "13(S)-HODE" EXACT [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14762 "KEGG COMPOUND" is_a: CHEBI:36328 [Term] id: CHEBI:36329 name: HPODEs def: "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid." [] is_a: CHEBI:36326 [Term] id: CHEBI:16247 name: phospholipids alt_id: CHEBI:26063 alt_id: CHEBI:14816 alt_id: CHEBI:8150 def: "Lipids containing phosphoric acid as mono- or di-esters, including phosphatidic acids and phosphoglycerides." [] synonym: "phospholipid" RELATED [IntEnz:] synonym: "Phospholipid" RELATED [KEGG COMPOUND:] synonym: "C5H6O8PR3" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00865 "KEGG COMPOUND" is_a: CHEBI:25703 is_a: CHEBI:37734 is_a: CHEBI:18059 [Term] id: CHEBI:35786 name: phosphosphingolipids is_a: CHEBI:26739 is_a: CHEBI:16247 [Term] id: CHEBI:28943 name: ceramide phosphoethanolamines alt_id: CHEBI:23070 alt_id: CHEBI:3550 alt_id: CHEBI:27492 is_a: CHEBI:17761 is_a: CHEBI:36711 is_a: CHEBI:35786 [Term] id: CHEBI:26057 name: phosphoglycosphingolipids is_a: CHEBI:35786 is_a: CHEBI:24397 is_a: CHEBI:36526 [Term] id: CHEBI:25168 name: mannosylinositol phosphorylceramides is_a: CHEBI:26057 [Term] id: CHEBI:34635 name: cholinephosphorylmannosylneogalabiaosylceramide is_a: CHEBI:26057 [Term] id: CHEBI:34636 name: cholinephosphorylneogalatriaosylceramide is_a: CHEBI:26057 [Term] id: CHEBI:37550 name: sphingosine 1-phosphate alt_id: CHEBI:26742 alt_id: CHEBI:9225 synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "sphingosine-1-phosphate" RELATED [ChemIDplus:] synonym: "Sphing-4-enine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sphingosine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C18H38NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1/f/h21-22H" RELATED InChI [ChEBI:] xref: Beilstein:5877213 "Beilstein Registry Number" xref: ChemIDplus:26993-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C06124 "KEGG COMPOUND" is_a: CHEBI:35786 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:17689 name: sphingosylphosphocholine alt_id: CHEBI:15103 alt_id: CHEBI:26744 alt_id: CHEBI:9226 is_a: CHEBI:35786 [Term] id: CHEBI:24847 name: ceramide phosphoinositols is_a: CHEBI:17761 is_a: CHEBI:35786 [Term] id: CHEBI:16893 name: sphinganine 1-phosphate alt_id: CHEBI:23767 alt_id: CHEBI:15100 alt_id: CHEBI:9222 synonym: "(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "dihydrosphingosine-1-phosphate" RELATED [ChemIDplus:] synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrosphingosine 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "Sphinganine 1-phosphate" EXACT [KEGG COMPOUND:] synonym: "C18H40NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1/f/h21-22H" RELATED InChI [ChEBI:] xref: Beilstein:6780476 "Beilstein Registry Number" xref: ChemIDplus:19794-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01120 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16566 is_a: CHEBI:35786 [Term] id: CHEBI:46970 name: phytosphingosine 1-phosphate synonym: "(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1/f/h22-23H" RELATED InChI [ChEBI:] xref: Beilstein:8657010 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46961 is_a: CHEBI:35786 [Term] id: CHEBI:13956 name: ceramide phosphates is_a: CHEBI:17761 is_a: CHEBI:35786 [Term] id: CHEBI:16197 name: ceramide 1-phosphates alt_id: CHEBI:3548 alt_id: CHEBI:23067 alt_id: CHEBI:13955 is_a: CHEBI:13956 [Term] id: CHEBI:46981 name: N-acetylsphingosine 1-phosphate synonym: "(1S,2R,3E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2-ceramide 1-phosphate" RELATED [ChEBI:] synonym: "C20H40NO6P" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1/f/h21,24-25H" RELATED InChI [ChEBI:] xref: Beilstein:8172162 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46979 is_a: CHEBI:16197 [Term] id: CHEBI:37841 name: isoprenoid phosphates is_a: CHEBI:16247 [Term] id: CHEBI:26250 name: prenol phosphates relationship: has_functional_parent CHEBI:26244 is_a: CHEBI:37841 [Term] id: CHEBI:16460 name: polyprenol phosphates alt_id: CHEBI:26202 alt_id: CHEBI:8319 alt_id: CHEBI:14862 synonym: "Polyprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "polyprenyl phosphate" RELATED [IntEnz:] synonym: "C5H11O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01048 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26199 is_a: CHEBI:26250 is_a: CHEBI:26875 [Term] id: CHEBI:16477 name: decaprenol phosphate alt_id: CHEBI:4350 alt_id: CHEBI:14107 alt_id: CHEBI:23576 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Decaprenol phosphate" EXACT [KEGG COMPOUND:] synonym: "C50H83O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02970 "KEGG COMPOUND" is_a: CHEBI:16460 [Term] id: CHEBI:24018 name: farnesyl phosphates is_a: CHEBI:16460 [Term] id: CHEBI:50277 name: farnesyl diphosphate alt_id: CHEBI:24016 alt_id: CHEBI:14231 synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl diphosphate" EXACT [IntEnz:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13058-04-3 "CAS Registry Number" xref: Beilstein:1892961 "Beilstein Registry Number" is_a: CHEBI:24018 is_a: CHEBI:37531 [Term] id: CHEBI:19511 name: 2-cis,6-cis-farnesyl diphosphate synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-/f/h16-17,19H" RELATED InChI [ChEBI:] xref: Beilstein:11203892 "Beilstein Registry Number" is_a: CHEBI:50277 [Term] id: CHEBI:19515 name: 2-cis,6-trans-farnesyl diphosphate synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-/f/h16-17,19H" RELATED InChI [ChEBI:] xref: Beilstein:7861509 "Beilstein Registry Number" is_a: CHEBI:50277 [Term] id: CHEBI:19784 name: 2-trans,6-cis-farnesyl diphosphate synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+/f/h16-17,19H" RELATED InChI [ChEBI:] xref: Beilstein:9356552 "Beilstein Registry Number" is_a: CHEBI:50277 [Term] id: CHEBI:17407 name: 2-trans,6-trans-farnesyl diphosphate alt_id: CHEBI:10700 alt_id: CHEBI:12874 alt_id: CHEBI:11488 alt_id: CHEBI:12854 alt_id: CHEBI:19789 alt_id: CHEBI:11491 alt_id: CHEBI:42496 synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(2E,6E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "(all-E)-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "(E,E)-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Farnesyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "trans,trans-Farnesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChemIDplus:] synonym: "all-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "2-trans,6-trans-farnesyl diphosphate" EXACT [ChEBI:] synonym: "trans,trans-farnesyl diphosphate" RELATED [ChEBI:] synonym: "trans-trans-farnesyl diphosphate" RELATED [ChEBI:] synonym: "2-trans,6-trans-farnesyl pyrophosphate" RELATED [ChemIDplus:] synonym: "FARNESYL DIPHOSPHATE" RELATED [MSDchem:] synonym: "C15H28O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+/f/h16-17,19H" RELATED InChI [ChEBI:] xref: Beilstein:2482197 "Beilstein Registry Number" xref: KEGG COMPOUND:13058-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C00448 "KEGG COMPOUND" xref: ChemIDplus:372-97-4 "CAS Registry Number" xref: MSDchem:FPP "MSDchem" is_a: CHEBI:50277 [Term] id: CHEBI:37531 name: polyprenol diphosphates alt_id: CHEBI:8307 alt_id: CHEBI:8318 alt_id: CHEBI:26200 is_a: CHEBI:16460 [Term] id: CHEBI:18187 name: phytyl diphosphate alt_id: CHEBI:8197 alt_id: CHEBI:14837 synonym: "(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C20H42O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05427 "KEGG COMPOUND" is_a: CHEBI:37531 relationship: has_functional_parent CHEBI:17327 [Term] id: CHEBI:17613 name: all-trans-heptaprenyl diphosphate alt_id: CHEBI:10191 alt_id: CHEBI:12778 alt_id: CHEBI:22342 synonym: "(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-Heptaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "all-trans-heptaprenyl diphosphate" EXACT [ChEBI:] synonym: "C35H60O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04216 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:17528 name: all-trans-hexaprenyl diphosphate alt_id: CHEBI:12779 alt_id: CHEBI:22343 alt_id: CHEBI:10192 synonym: "(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "all-trans-hexaprenyl diphosphate" EXACT [ChEBI:] synonym: "all-trans-Hexaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01230 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:16275 name: all-trans-octaprenyl diphosphate alt_id: CHEBI:22346 alt_id: CHEBI:12781 alt_id: CHEBI:10194 alt_id: CHEBI:44585 synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-octaprenyl pyrophosphate" RELATED [ChEBI:] synonym: "all-trans-octaprenyl diphosphate" EXACT [IntEnz:] synonym: "Farnesylfarnesylgeraniol" RELATED [KEGG COMPOUND:] synonym: "all-trans-Octaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE" RELATED [MSDchem:] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+/f/h41-42,44H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04146 "KEGG COMPOUND" xref: MSDchem:OTP "MSDchem" is_a: CHEBI:37531 [Term] id: CHEBI:16818 name: all-trans-pentaprenyl diphosphate alt_id: CHEBI:12782 alt_id: CHEBI:22347 alt_id: CHEBI:10195 synonym: "(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate" RELATED [ChEBI:] synonym: "all-trans-Pentaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C25H44O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04217 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:18239 name: di-trans,poly-cis-decaprenyl diphosphate alt_id: CHEBI:12808 alt_id: CHEBI:10543 alt_id: CHEBI:23654 synonym: "(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,polycis-decaprenyl diphosphate" RELATED [JCBN:] synonym: "di-trans,poly-cis-Decaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "di-trans,poly-cis-decaprenyl diphosphate" EXACT [ChEBI:] synonym: "C50H84O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04509 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:17211 name: geranyl diphosphate alt_id: CHEBI:5332 alt_id: CHEBI:42877 alt_id: CHEBI:14299 alt_id: CHEBI:24223 synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "geranyl pyrophosphate" RELATED [ChemIDplus:] synonym: "Geranyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "GERANYL DIPHOSPHATE" EXACT [MSDchem:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H" RELATED InChI [ChEBI:] xref: Beilstein:1915690 "Beilstein Registry Number" xref: KEGG COMPOUND:C00341 "KEGG COMPOUND" xref: MSDchem:GPP "MSDchem" xref: ChemIDplus:763-10-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:17447 is_a: CHEBI:37531 [Term] id: CHEBI:24228 name: geranylfarnesyl diphosphates is_a: CHEBI:37531 [Term] id: CHEBI:19510 name: 2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:19512 name: 2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:19783 name: 2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:19785 name: 2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate is_a: CHEBI:24228 [Term] id: CHEBI:15831 name: geranylgeranyl diphosphate alt_id: CHEBI:14300 alt_id: CHEBI:24230 synonym: "3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H" RELATED InChI [ChEBI:] is_a: CHEBI:37531 [Term] id: CHEBI:10698 name: 2-cis,6-trans,10-trans-geranylgeranyl diphosphate synonym: "(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "trans,trans,cis-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "trans,trans,cis-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-/f/h21-22,24H" RELATED InChI [ChEBI:] xref: Beilstein:8951366 "Beilstein Registry Number" xref: KEGG COMPOUND:C11356 "KEGG COMPOUND" is_a: CHEBI:15831 [Term] id: CHEBI:48862 name: 2-trans,6-cis,10-trans-geranylgeranyl diphosphate synonym: "(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+/f/h21-22,24H" RELATED InChI [ChEBI:] xref: Beilstein:8951367 "Beilstein Registry Number" is_a: CHEBI:15831 [Term] id: CHEBI:48861 name: 2-trans,6-trans,10-trans-geranylgeranyl diphosphate alt_id: CHEBI:5335 alt_id: CHEBI:19786 alt_id: CHEBI:42968 synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-geranylgeranyl diphosphate" RELATED [IntEnz:] synonym: "GGDP" RELATED [ChemIDplus:] synonym: "Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Geranylgeranyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "all-trans-Geranylgeranyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "GERANYLGERANYL DIPHOSPHATE" RELATED [MSDchem:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+/f/h21-22,24H" RELATED InChI [ChEBI:] xref: Beilstein:1896121 "Beilstein Registry Number" xref: KEGG COMPOUND:6699-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00353 "KEGG COMPOUND" xref: ChemIDplus:6699-20-3 "CAS Registry Number" xref: MSDchem:GRG "MSDchem" is_a: CHEBI:15831 [Term] id: CHEBI:24234 name: geranylneryl diphosphates is_a: CHEBI:37531 [Term] id: CHEBI:19513 name: 2-cis,6-trans,10-trans-geranylneryl diphosphate is_a: CHEBI:24234 [Term] id: CHEBI:16172 name: neryl diphosphate alt_id: CHEBI:25504 alt_id: CHEBI:14642 alt_id: CHEBI:7527 synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "neryl diphosphate" EXACT [IntEnz:] synonym: "Neryl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Neryl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:16751-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C02569 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:16663 name: poly-cis-polyprenyl diphosphates alt_id: CHEBI:26175 alt_id: CHEBI:12839 alt_id: CHEBI:10634 is_a: CHEBI:37531 [Term] id: CHEBI:18144 name: all-trans-nonaprenyl diphosphate alt_id: CHEBI:15091 alt_id: CHEBI:10193 alt_id: CHEBI:9186 alt_id: CHEBI:22345 alt_id: CHEBI:26719 alt_id: CHEBI:12780 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl) ester, (all-E)-" RELATED [ChemIDplus:] synonym: "Solanesyl diphosphate" RELATED [ChemIDplus:] synonym: "all-trans-Nonaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "Solanesyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Solanesyl pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C45H76O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+/f/h46-47,49H" RELATED InChI [ChEBI:] xref: ChemIDplus:60037-55-0 "CAS Registry Number" xref: KEGG COMPOUND:C04145 "KEGG COMPOUND" is_a: CHEBI:37531 [Term] id: CHEBI:27193 name: undecaprenyl phosphates is_a: CHEBI:37531 [Term] id: CHEBI:17047 name: undecaprenyl trihydrogen diphosphate alt_id: CHEBI:15284 alt_id: CHEBI:27192 alt_id: CHEBI:9863 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester" RELATED [ChemIDplus:] synonym: "UndPP" RELATED [ChemIDplus:] synonym: "Undecaprenyl pyrophosphate" RELATED [ChemIDplus:] synonym: "undecaprenyl diphosphate" RELATED [IntEnz:] synonym: "Undecaprenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] xref: ChemIDplus:31867-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C03543 "KEGG COMPOUND" is_a: CHEBI:27193 [Term] id: CHEBI:18197 name: di-trans,poly-cis-undecaprenyl diphosphate alt_id: CHEBI:23655 alt_id: CHEBI:12809 alt_id: CHEBI:10544 synonym: "(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ditrans,polycis-undecaprenyl diphosphate" RELATED [JCBN:] synonym: "di-trans,poly-cis-undecaprenyl diphosphate" EXACT [ChEBI:] synonym: "di-trans,poly-cis-Undecaprenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C55H92O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04574 "KEGG COMPOUND" is_a: CHEBI:17047 [Term] id: CHEBI:16141 name: undecaprenyl dihydrogen phosphate alt_id: CHEBI:15285 alt_id: CHEBI:9864 alt_id: CHEBI:15286 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "undecaprenyl phosphate" RELATED [IntEnz:] synonym: "Undecaprenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C55H91O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+/f/h56-57H" RELATED InChI [ChEBI:] xref: ChemIDplus:25126-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00348 "KEGG COMPOUND" is_a: CHEBI:27193 [Term] id: CHEBI:7525 name: nerolidyl diphosphate relationship: has_functional_parent CHEBI:7524 is_a: CHEBI:37531 [Term] id: CHEBI:26203 name: polyprenol triphosphates is_a: CHEBI:16460 [Term] id: CHEBI:17961 name: farnesyl triphosphate alt_id: CHEBI:24019 alt_id: CHEBI:4980 alt_id: CHEBI:14232 synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesol triphosphate" RELATED [CBN:] synonym: "Farnesyl triphosphate" EXACT [KEGG COMPOUND:] synonym: "farnesyl triphosphate" EXACT [IntEnz:] synonym: "C15H29O10P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03115 "KEGG COMPOUND" is_a: CHEBI:26203 [Term] id: CHEBI:28798 name: rubber particle alt_id: CHEBI:8905 alt_id: CHEBI:26584 is_a: CHEBI:16460 [Term] id: CHEBI:16057 name: prenyl diphosphate alt_id: CHEBI:23803 alt_id: CHEBI:14169 alt_id: CHEBI:12280 alt_id: CHEBI:26245 alt_id: CHEBI:42074 alt_id: CHEBI:8394 alt_id: CHEBI:14883 alt_id: CHEBI:4616 synonym: "3,3-dimethylallyl pyrophosphate" RELATED [ChemIDplus:] synonym: "3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylallyl diphosphate" RELATED [IntEnz:] synonym: "DIMETHYLALLYL DIPHOSPHATE" RELATED [MSDchem:] synonym: "2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Dimethylallyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Prenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "delta-Prenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta2-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:358-72-5 "CAS Registry Number" xref: Beilstein:1713791 "Beilstein Registry Number" xref: MSDchem:DMA "MSDchem" xref: KEGG COMPOUND:358-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C00235 "KEGG COMPOUND" is_a: CHEBI:26250 [Term] id: CHEBI:16584 name: isopentenyl diphosphate alt_id: CHEBI:24907 alt_id: CHEBI:14473 alt_id: CHEBI:6037 synonym: "3-methylbut-3-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta3-isopentenyl diphosphate" RELATED [ChEBI:] synonym: "Isopentenyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "delta3-Isopentenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "delta3-Methyl-3-butenyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)CCOP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)" RELATED InChI [ChEBI:] xref: Beilstein:1713792 "Beilstein Registry Number" xref: KEGG COMPOUND:358-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C00129 "KEGG COMPOUND" is_a: CHEBI:26250 [Term] id: CHEBI:15664 name: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate alt_id: CHEBI:632 alt_id: CHEBI:10952 synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate" RELATED [KEGG COMPOUND:] synonym: "1-hydroxy-2-methyl-2-butenyl 4-diphosphate" RELATED [IntEnz:] synonym: "C5H12O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11811 "KEGG COMPOUND" is_a: CHEBI:26250 [Term] id: CHEBI:26875 name: terpenyl phosphates is_a: CHEBI:26873 is_a: CHEBI:37841 [Term] id: CHEBI:25412 name: monoterpenyl phosphates is_a: CHEBI:26875 [Term] id: CHEBI:15395 name: (+)-bornyl diphosphate alt_id: CHEBI:10757 alt_id: CHEBI:15 alt_id: CHEBI:18441 synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-bornyl diphosphate" EXACT [IntEnz:] synonym: "(+)-Bornyl-diphosphate" RELATED [KEGG COMPOUND:] synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC2CCC1(C)C2(C)C)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7?,8-,10?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03190 "KEGG COMPOUND" is_a: CHEBI:22912 is_a: CHEBI:25412 [Term] id: CHEBI:6468 name: linaloyl diphosphate relationship: has_functional_parent CHEBI:17580 is_a: CHEBI:25412 [Term] id: CHEBI:50272 name: chrysanthemyl diphosphate synonym: "[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H" RELATED InChI [ChEBI:] is_a: CHEBI:25412 [Term] id: CHEBI:50273 name: (R,R)-chrysanthemyl diphosphate synonym: "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1/f/h11-12,14H" RELATED InChI [ChEBI:] is_a: CHEBI:50272 [Term] id: CHEBI:36772 name: diterpenyl phosphates is_a: CHEBI:26875 [Term] id: CHEBI:23375 name: copalyl diphosphate synonym: "3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/f/h21-22,24H" RELATED InChI [ChEBI:] xref: ChEBI:C06089 "KEGG COMPOUND" is_a: CHEBI:36770 is_a: CHEBI:36772 [Term] id: CHEBI:29739 name: 5alpha,9beta,10beta-labda-8(20),13-dien-15-yl diphosphate synonym: "3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-copalyl diphosphate" RELATED [IntEnz:] synonym: "syn-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11902 "KEGG COMPOUND" is_a: CHEBI:23375 [Term] id: CHEBI:30939 name: 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate alt_id: CHEBI:29558 alt_id: CHEBI:10760 synonym: "copalyl diphosphate" RELATED [IUBMB:] synonym: "(+)-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "(+)-copalyl diphosphate" RELATED [IntEnz:] synonym: "1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1/f/h21-22,24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11901 "KEGG COMPOUND" is_a: CHEBI:23375 relationship: is_enantiomer_of CHEBI:28151 [Term] id: CHEBI:28151 name: 5beta,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate alt_id: CHEBI:3873 alt_id: CHEBI:12813 synonym: "(-)-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "ent-Copalyl diphosphate" RELATED [KEGG COMPOUND:] synonym: "3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate" RELATED [JCBN:] synonym: "5beta,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-copalyl diphosphate" RELATED [IntEnz:] synonym: "C20H36O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] xref: Beilstein:8594375 "Beilstein Registry Number" xref: KEGG COMPOUND:C06089 "KEGG COMPOUND" is_a: CHEBI:23375 relationship: is_enantiomer_of CHEBI:30939 [Term] id: CHEBI:50303 name: terpentedienyl diphosphate synonym: "(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36O7P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1/f/h21-22,24H" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:50302 is_a: CHEBI:36772 [Term] id: CHEBI:36780 name: triterpenyl phosphates is_a: CHEBI:26875 [Term] id: CHEBI:15442 name: presqualene diphosphate alt_id: CHEBI:26261 alt_id: CHEBI:14886 alt_id: CHEBI:8401 synonym: "[(1R,2R,3R)-2-[(E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate" RELATED [IUBMB:] synonym: "{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Presqualene diphosphate" EXACT [KEGG COMPOUND:] synonym: "C30H52O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)[C@]1(C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03428 "KEGG COMPOUND" is_a: CHEBI:36780 is_a: CHEBI:36615 [Term] id: CHEBI:36782 name: tetraterpenyl phosphates is_a: CHEBI:26875 [Term] id: CHEBI:14885 name: prephytoene diphosphate synonym: "prephytoene diphosphate" EXACT [IntEnz:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/f/h41-42,44H" RELATED InChI [ChEBI:] is_a: CHEBI:23044 is_a: CHEBI:36782 [Term] id: CHEBI:50279 name: (1S,2S,3S)-prephytoene diphosphate synonym: "prelycopersene pyrophosphate" RELATED [ChemIDplus:] synonym: "{(1S,2S,3S)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H68O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1/f/h41-42,44H" RELATED InChI [ChEBI:] xref: Beilstein:2034536 "Beilstein Registry Number" xref: ChemIDplus:38005-61-7 "CAS Registry Number" is_a: CHEBI:14885 relationship: is_enantiomer_of CHEBI:17090 [Term] id: CHEBI:17090 name: (1R,2R,3R)-prephytoene diphosphate alt_id: CHEBI:8400 alt_id: CHEBI:26260 synonym: "{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Prephytoene diphosphate" RELATED [KEGG COMPOUND:] synonym: "C40H68O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1/f/h41-42,44H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03427 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01070253 "LIPID MAPS instance" is_a: CHEBI:14885 relationship: is_enantiomer_of CHEBI:50279 [Term] id: CHEBI:23875 name: dolichol phosphates is_a: CHEBI:22228 is_a: CHEBI:37841 [Term] id: CHEBI:27845 name: dehydrodolichyl diphosphate alt_id: CHEBI:23593 alt_id: CHEBI:4362 is_a: CHEBI:23875 [Term] id: CHEBI:16214 name: dolichyl phosphate alt_id: CHEBI:23874 alt_id: CHEBI:14200 alt_id: CHEBI:4693 is_a: CHEBI:23875 [Term] id: CHEBI:15750 name: dolichyl diphosphate alt_id: CHEBI:23876 alt_id: CHEBI:14197 alt_id: CHEBI:4691 synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "Dolichol pyrophosphate" RELATED [ChemIDplus:] synonym: "Dolichyl pyrophosphate" RELATED [ChemIDplus:] synonym: "dolichyl diphosphate" EXACT [IntEnz:] synonym: "Dolichol diphosphate" RELATED [KEGG COMPOUND:] synonym: "Dolichyl diphosphate" EXACT [KEGG COMPOUND:] synonym: "C10H22O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:37247-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C00621 "KEGG COMPOUND" is_a: CHEBI:23875 [Term] id: CHEBI:24397 name: glycophospholipids is_a: CHEBI:16247 is_a: CHEBI:33563 [Term] id: CHEBI:28908 name: flavomycin alt_id: CHEBI:5075 alt_id: CHEBI:25360 is_a: CHEBI:24397 is_a: CHEBI:24392 [Term] id: CHEBI:37711 name: phosphatidyl oligosaccharides is_a: CHEBI:24397 is_a: CHEBI:24385 [Term] id: CHEBI:16640 name: D-abequosyl-D-mannosyl-rhamnosyl-(1-O-phosphatidyl)-D-galactose alt_id: CHEBI:12898 alt_id: CHEBI:22142 alt_id: CHEBI:4085 is_a: CHEBI:37711 [Term] id: CHEBI:16868 name: D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose alt_id: CHEBI:21062 alt_id: CHEBI:13002 alt_id: CHEBI:4212 is_a: CHEBI:37711 [Term] id: CHEBI:26739 name: sphingolipids is_a: CHEBI:18059 [Term] id: CHEBI:24402 name: glycosphingolipids def: "A glycosphingolipid is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid." [] is_a: CHEBI:33563 is_a: CHEBI:26739 [Term] id: CHEBI:36526 name: acidic glycosphingolipids alt_id: CHEBI:22208 alt_id: CHEBI:2428 is_a: CHEBI:24402 [Term] id: CHEBI:27253 name: uronoglycosphingolipids is_a: CHEBI:36526 [Term] id: CHEBI:28892 name: gangliosides alt_id: CHEBI:26669 alt_id: CHEBI:5274 alt_id: CHEBI:36525 synonym: "gangliosides" EXACT [LIPID MAPS:] synonym: "sialoglycosphingolipids" EXACT IUPAC_NAME [IUPAC:] synonym: "Ganglioside" RELATED [KEGG COMPOUND:] xref: LIPID MAPS:LMSP0601 "LIPID MAPS class" xref: KEGG COMPOUND:C01808 "KEGG COMPOUND" is_a: CHEBI:36526 [Term] id: CHEBI:36541 name: sialotriaosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:27703 name: beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-NeuGc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21179 alt_id: CHEBI:5248 is_a: CHEBI:36541 [Term] id: CHEBI:28648 name: beta-GalNAc-(1->4)-[alpha-NeuAc-(2->8)-NeuAc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5247 alt_id: CHEBI:21178 is_a: CHEBI:36541 [Term] id: CHEBI:16121 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:21578 alt_id: CHEBI:12558 alt_id: CHEBI:7115 alt_id: CHEBI:21512 alt_id: CHEBI:12556 alt_id: CHEBI:16156 alt_id: CHEBI:7118 alt_id: CHEBI:21146 is_a: CHEBI:36541 [Term] id: CHEBI:21509 name: N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosines is_a: CHEBI:16121 [Term] id: CHEBI:36542 name: sialopentaosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:28007 name: beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5246 alt_id: CHEBI:21177 is_a: CHEBI:36542 [Term] id: CHEBI:36543 name: sialotetraosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:36528 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:12289 alt_id: CHEBI:22433 alt_id: CHEBI:10309 alt_id: CHEBI:22432 synonym: "3'-LM1" RELATED [KEGG GLYCAN:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" RELATED [IntEnz:] synonym: "IV3-a-Neu5Ac-nLc4Cer" RELATED [KEGG GLYCAN:] synonym: "Sialyl-3-paragloboside" RELATED [KEGG GLYCAN:] synonym: "snLc4Cer" RELATED [KEGG GLYCAN:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" RELATED [KEGG COMPOUND:] xref: KEGG GLYCAN:G00062 "KEGG GLYCAN" xref: KEGG COMPOUND:C04936 "KEGG COMPOUND" is_a: CHEBI:36543 [Term] id: CHEBI:18216 name: D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramides alt_id: CHEBI:4149 alt_id: CHEBI:21145 alt_id: CHEBI:12946 is_a: CHEBI:36543 [Term] id: CHEBI:20970 name: D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosines is_a: CHEBI:18216 [Term] id: CHEBI:28175 name: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21150 alt_id: CHEBI:5209 is_a: CHEBI:36543 [Term] id: CHEBI:27515 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5229 alt_id: CHEBI:21170 is_a: CHEBI:36543 [Term] id: CHEBI:27691 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5231 alt_id: CHEBI:21171 is_a: CHEBI:36543 [Term] id: CHEBI:28058 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21172 alt_id: CHEBI:5232 is_a: CHEBI:36543 [Term] id: CHEBI:18163 name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramides alt_id: CHEBI:12472 alt_id: CHEBI:21624 alt_id: CHEBI:7217 is_a: CHEBI:36543 [Term] id: CHEBI:27817 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21912 alt_id: CHEBI:7530 is_a: CHEBI:36543 [Term] id: CHEBI:28278 name: alpha-Neu5Ac-(2->6)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21914 alt_id: CHEBI:7532 is_a: CHEBI:36543 [Term] id: CHEBI:28606 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21915 alt_id: CHEBI:7533 is_a: CHEBI:36543 [Term] id: CHEBI:28338 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21916 alt_id: CHEBI:7534 is_a: CHEBI:36543 [Term] id: CHEBI:36544 name: sialodiosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:22435 name: alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides is_a: CHEBI:36544 [Term] id: CHEBI:15681 name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:10959 alt_id: CHEBI:21147 alt_id: CHEBI:21623 alt_id: CHEBI:12288 alt_id: CHEBI:5227 alt_id: CHEBI:15680 alt_id: CHEBI:12580 is_a: CHEBI:36544 [Term] id: CHEBI:28424 name: alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramides alt_id: CHEBI:21918 alt_id: CHEBI:21151 alt_id: CHEBI:7536 alt_id: CHEBI:5211 alt_id: CHEBI:27558 is_a: CHEBI:36544 [Term] id: CHEBI:28541 name: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21917 alt_id: CHEBI:7535 is_a: CHEBI:36544 [Term] id: CHEBI:28154 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21919 alt_id: CHEBI:7537 is_a: CHEBI:36544 [Term] id: CHEBI:27829 name: alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:7538 alt_id: CHEBI:21920 is_a: CHEBI:36544 [Term] id: CHEBI:36545 name: sialohexaosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:27646 name: alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21913 alt_id: CHEBI:7531 is_a: CHEBI:36545 [Term] id: CHEBI:36546 name: sialomonoglycosylceramides is_a: CHEBI:28892 [Term] id: CHEBI:27499 name: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramides alt_id: CHEBI:21625 alt_id: CHEBI:7218 is_a: CHEBI:36546 [Term] id: CHEBI:25513 name: neutral glycosphingolipids is_a: CHEBI:24402 [Term] id: CHEBI:36520 name: oligoglycosylceramides alt_id: CHEBI:24253 alt_id: CHEBI:25672 is_a: CHEBI:25513 is_a: CHEBI:17761 [Term] id: CHEBI:24121 name: fucosyl oligoglycosylceramides is_a: CHEBI:36520 is_a: CHEBI:36638 [Term] id: CHEBI:27925 name: alpha-Fuc-(1->4)-\{alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)\}-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:2354 alt_id: CHEBI:20852 is_a: CHEBI:36640 is_a: CHEBI:24121 [Term] id: CHEBI:28221 name: beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21174 alt_id: CHEBI:5243 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:27383 name: beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:5244 alt_id: CHEBI:21175 is_a: CHEBI:36640 is_a: CHEBI:24121 [Term] id: CHEBI:28246 name: alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21431 alt_id: CHEBI:6396 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28441 name: alpha-Fuc-(1->4)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:21432 alt_id: CHEBI:6400 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:36634 name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9789 alt_id: CHEBI:22083 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:27805 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22084 alt_id: CHEBI:9791 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:28743 name: alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9793 alt_id: CHEBI:22086 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28471 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9794 alt_id: CHEBI:22087 is_a: CHEBI:36642 is_a: CHEBI:24121 [Term] id: CHEBI:28691 name: alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9795 alt_id: CHEBI:22088 is_a: CHEBI:23073 is_a: CHEBI:24121 [Term] id: CHEBI:28574 name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22089 alt_id: CHEBI:9796 is_a: CHEBI:36643 is_a: CHEBI:24121 [Term] id: CHEBI:27718 name: alpha-Fuc-(1->2)-beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:9797 alt_id: CHEBI:22090 is_a: CHEBI:36644 is_a: CHEBI:24121 [Term] id: CHEBI:28287 name: alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer alt_id: CHEBI:22085 alt_id: CHEBI:9792 is_a: CHEBI:24121 is_a: CHEBI:36642 [Term] id: CHEBI:36640 name: glycoheptaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:36642 name: glycohexaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:36643 name: glycononaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:36644 name: glycooctaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:23075 name: glycotetraosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:36507 name: D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramides is_a: CHEBI:23075 [Term] id: CHEBI:20971 name: D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramides is_a: CHEBI:36507 [Term] id: CHEBI:17292 name: beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:528 alt_id: CHEBI:21173 alt_id: CHEBI:5242 alt_id: CHEBI:11165 is_a: CHEBI:20971 [Term] id: CHEBI:20964 name: D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides is_a: CHEBI:20971 [Term] id: CHEBI:27885 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:22789 alt_id: CHEBI:21176 alt_id: CHEBI:5245 is_a: CHEBI:20964 [Term] id: CHEBI:22788 name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramides is_a: CHEBI:20964 [Term] id: CHEBI:27938 name: beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:5207 alt_id: CHEBI:21148 is_a: CHEBI:36507 [Term] id: CHEBI:18259 name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides alt_id: CHEBI:12452 alt_id: CHEBI:21513 alt_id: CHEBI:12557 alt_id: CHEBI:5388 alt_id: CHEBI:21508 alt_id: CHEBI:24252 is_a: CHEBI:23075 [Term] id: CHEBI:36508 name: glycotriaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:18313 name: D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides alt_id: CHEBI:20962 alt_id: CHEBI:27113 alt_id: CHEBI:9719 alt_id: CHEBI:14310 is_a: CHEBI:36508 [Term] id: CHEBI:27731 name: N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:5208 alt_id: CHEBI:21149 is_a: CHEBI:18313 [Term] id: CHEBI:17103 name: N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:7130 alt_id: CHEBI:21525 alt_id: CHEBI:21527 alt_id: CHEBI:12457 is_a: CHEBI:36508 [Term] id: CHEBI:16839 name: D-galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosines alt_id: CHEBI:20969 alt_id: CHEBI:4148 alt_id: CHEBI:12948 is_a: CHEBI:36508 [Term] id: CHEBI:23073 name: glycopentaosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:21526 name: N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides is_a: CHEBI:23073 [Term] id: CHEBI:36510 name: N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:21529 alt_id: CHEBI:21528 is_a: CHEBI:23073 [Term] id: CHEBI:18056 name: N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides alt_id: CHEBI:21514 alt_id: CHEBI:12561 alt_id: CHEBI:7119 is_a: CHEBI:23073 [Term] id: CHEBI:36519 name: diosylceramides is_a: CHEBI:36520 [Term] id: CHEBI:17950 name: beta-D-galactosyl-1,4-beta-D-glucosylceramides alt_id: CHEBI:20965 alt_id: CHEBI:29088 alt_id: CHEBI:22791 alt_id: CHEBI:12941 alt_id: CHEBI:10392 alt_id: CHEBI:25006 alt_id: CHEBI:12363 is_a: CHEBI:36519 [Term] id: CHEBI:28811 name: digalactosylceramides alt_id: CHEBI:4540 alt_id: CHEBI:23717 is_a: CHEBI:36519 [Term] id: CHEBI:36527 name: glycosylsphingoids is_a: CHEBI:25513 [Term] id: CHEBI:27423 name: D-glucosylsphinganine alt_id: CHEBI:4175 alt_id: CHEBI:21011 relationship: has_functional_parent CHEBI:16566 is_a: CHEBI:36527 [Term] id: CHEBI:16874 name: psychosine alt_id: CHEBI:14966 alt_id: CHEBI:26370 alt_id: CHEBI:8619 synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "O-galactosylsphingosine" RELATED [ChEBI:] synonym: "Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "O-Galactosylsphingosine" RELATED [KEGG COMPOUND:] synonym: "Psychosine" EXACT [KEGG COMPOUND:] synonym: "C24H47NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2238-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01747 "KEGG COMPOUND" is_a: CHEBI:36527 relationship: has_functional_parent CHEBI:26743 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:23079 name: cerebrosides is_a: CHEBI:17761 is_a: CHEBI:25513 [Term] id: CHEBI:36498 name: galactosylceramides is_a: CHEBI:23079 [Term] id: CHEBI:18390 name: D-galactosylceramides alt_id: CHEBI:24141 alt_id: CHEBI:20947 alt_id: CHEBI:5258 alt_id: CHEBI:12949 is_a: CHEBI:36498 [Term] id: CHEBI:16994 name: 1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosines alt_id: CHEBI:11199 alt_id: CHEBI:18974 alt_id: CHEBI:580 is_a: CHEBI:18390 is_a: CHEBI:19408 [Term] id: CHEBI:36500 name: glucosylceramides is_a: CHEBI:23079 [Term] id: CHEBI:18368 name: D-glucosyl-N-acylsphingosines alt_id: CHEBI:5422 alt_id: CHEBI:24260 alt_id: CHEBI:12971 is_a: CHEBI:36500 [Term] id: CHEBI:22801 name: beta-D-glucosylceramides is_a: CHEBI:36500 [Term] id: CHEBI:36638 name: fucosyl glycosphingolipids is_a: CHEBI:25513 [Term] id: CHEBI:35785 name: sphingoids def: "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds." [] synonym: "Spd" RELATED [CBN:] synonym: "sphingoid" RELATED [CBN:] synonym: "sphingoid base" RELATED [CBN:] synonym: "sphingoid bases" RELATED [LIPID MAPS:] xref: LIPID MAPS:LMSP01 "LIPID MAPS class" is_a: CHEBI:26739 [Term] id: CHEBI:46963 name: 2-aminooctadecene-1,3-diol is_a: CHEBI:35785 is_a: CHEBI:22501 [Term] id: CHEBI:26738 name: sphingenine synonym: "(2S,3R)-2-aminooctadecene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "sphingenines" RELATED [ChEBI:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46963 [Term] id: CHEBI:36478 name: sphing-8-enine is_a: CHEBI:26738 [Term] id: CHEBI:20386 name: 4-hydroxy-8-sphingenine relationship: has_functional_parent CHEBI:36478 [Term] id: CHEBI:26743 name: sphing-4-enine synonym: "(2S,3R)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "sphing-4-enine" EXACT [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7794904 "Beilstein Registry Number" is_a: CHEBI:26738 is_a: CHEBI:46964 relationship: is_enantiomer_of CHEBI:46965 [Term] id: CHEBI:20096 name: 3-dehydrosphingosine relationship: has_functional_parent CHEBI:26743 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:16393 name: sphingosine alt_id: CHEBI:9224 alt_id: CHEBI:26741 alt_id: CHEBI:15102 synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol" RELATED [CBN:] synonym: "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-sphing-4-enine" RELATED [IUPAC:] synonym: "(4E)-sphingenine" RELATED [CBN:] synonym: "(E)-2-amino-4-octadecan-1,3-diol" RELATED [ChemIDplus:] synonym: "trans-4-sphingenine" RELATED [CBN:] synonym: "trans-D-erythro-2-amino-4-octadecene-1,3-diol" RELATED [ChEBI:] synonym: "Sph" RELATED [CBN:] synonym: "Sphing-4-enine" RELATED [KEGG COMPOUND:] synonym: "Sphingenine" RELATED [KEGG COMPOUND:] synonym: "Sphingoid" RELATED [KEGG COMPOUND:] synonym: "Sphingosine" EXACT [KEGG COMPOUND:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1727294 "Beilstein Registry Number" xref: Beilstein:4676153 "Beilstein Registry Number" xref: LIPID MAPS:LMSP01010001 "LIPID MAPS instance" xref: KEGG COMPOUND:123-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C00319 "KEGG COMPOUND" xref: ChemIDplus:123-78-4 "CAS Registry Number" is_a: CHEBI:26743 relationship: is_enantiomer_of CHEBI:46967 [Term] id: CHEBI:19408 name: 2-N-(2-hydroxyacyl)sphingosines is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:16393 is_a: CHEBI:12586 [Term] id: CHEBI:12586 name: N-acylsphingosines synonym: "N-acylsphingosine" RELATED [IntEnz:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: LIPID MAPS:LMSP0201 "LIPID MAPS class" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:16393 [Term] id: CHEBI:46979 name: N-acetylsphingosine synonym: "N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2-ceramide" RELATED [ChEBI:] synonym: "C20H39NO3" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1728870 "Beilstein Registry Number" xref: ChemIDplus:3102-57-6 "CAS Registry Number" is_a: CHEBI:12586 [Term] id: CHEBI:46962 name: cis-sphingosine synonym: "(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-sphing-4-enine" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-sphingenine" RELATED [CBN:] synonym: "cis-4-sphingenine" RELATED [CBN:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5739303 "Beilstein Registry Number" is_a: CHEBI:26743 relationship: is_enantiomer_of CHEBI:45719 [Term] id: CHEBI:46964 name: 2-aminooctadec-4-ene-1,3-diol synonym: "2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:46963 [Term] id: CHEBI:46965 name: (2R,3S)-2-aminooctadec-4-ene-1,3-diol synonym: "(2R,3S)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8112208 "Beilstein Registry Number" is_a: CHEBI:46964 relationship: is_enantiomer_of CHEBI:26743 [Term] id: CHEBI:45719 name: (2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol synonym: "(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "SPHINGOSINE" RELATED [MSDchem:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:SPH "MSDchem" is_a: CHEBI:46965 relationship: is_enantiomer_of CHEBI:46962 [Term] id: CHEBI:46967 name: (2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol synonym: "(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4352185 "Beilstein Registry Number" is_a: CHEBI:46965 relationship: is_enantiomer_of CHEBI:16393 [Term] id: CHEBI:46966 name: 2-amino-1-hydroxyoctadecan-3-one synonym: "1-hydroxy-2-amino-3-oxo-octadecane" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxy-3-octadecanone" RELATED [ChemIDplus:] synonym: "2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketosphinganine" RELATED [ChemIDplus:] synonym: "ketodihydrosphingosine" RELATED [ChemIDplus:] synonym: "C18H37NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(=O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:16105-69-4 "CAS Registry Number" xref: Beilstein:1874784 "Beilstein Registry Number" is_a: CHEBI:35785 [Term] id: CHEBI:17862 name: 3-dehydrosphinganine alt_id: CHEBI:11776 alt_id: CHEBI:19991 alt_id: CHEBI:11783 alt_id: CHEBI:1489 synonym: "(2S)-2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ketosphinganine" RELATED [LIPID MAPS:] synonym: "3-dehydro-D-sphinganine" RELATED [IntEnz:] synonym: "3-dehydro-D-sphinganine" RELATED [ChEBI:] synonym: "3-dehydrosphinganine" EXACT [IntEnz:] synonym: "3-Dehydro-D-sphinganine" RELATED [KEGG COMPOUND:] synonym: "3-Dehydrosphinganine" EXACT [KEGG COMPOUND:] synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMSP01020002 "LIPID MAPS instance" xref: Beilstein:6792651 "Beilstein Registry Number" xref: KEGG COMPOUND:C02934 "KEGG COMPOUND" is_a: CHEBI:46966 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:46968 name: 2-aminooctadecane-1,3-diol synonym: "2-aminooctadecane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H39NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)C(N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1772584 "Beilstein Registry Number" is_a: CHEBI:35785 is_a: CHEBI:22501 [Term] id: CHEBI:16566 name: sphinganine alt_id: CHEBI:26736 alt_id: CHEBI:9221 alt_id: CHEBI:15099 alt_id: CHEBI:26737 synonym: "(2S,3R)-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" RELATED [JCBN:] synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" RELATED [ChemIDplus:] synonym: "D-erythro-1,3-dihydroxy-2-aminooctadecane" RELATED [ChemIDplus:] synonym: "D-erythro-2-amino-1,3-octadecanediol" RELATED [ChemIDplus:] synonym: "D-erythro-C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "C18-dihydrosphingosine" RELATED [ChemIDplus:] synonym: "Safingol" RELATED [ChemIDplus:] synonym: "octadecasphinganine" RELATED [ChemIDplus:] synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-1,3-dihydroxyoctadecane" RELATED [KEGG COMPOUND:] synonym: "Dihydrosphingosine" RELATED [KEGG COMPOUND:] synonym: "Sphinganine" EXACT [KEGG COMPOUND:] synonym: "C18H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1724230 "Beilstein Registry Number" xref: LIPID MAPS:LMSP01020001 "LIPID MAPS instance" xref: ChemIDplus:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:764-22-7 "CAS Registry Number" xref: KEGG COMPOUND:C00836 "KEGG COMPOUND" is_a: CHEBI:46968 [Term] id: CHEBI:46961 name: phytosphingosine alt_id: CHEBI:31999 alt_id: CHEBI:26123 synonym: "4-D-Hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "Phytosphingosine" EXACT [KEGG COMPOUND:] synonym: "(2S,3S,4R)-2-aminooctadecane-1,3,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H39NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1725301 "Beilstein Registry Number" xref: LIPID MAPS:LMSP01030001 "LIPID MAPS instance" xref: KEGG COMPOUND:554-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12144 "KEGG COMPOUND" xref: ChemIDplus:554-62-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:31998 name: phytoceramides synonym: "Ceramide II" RELATED [KEGG COMPOUND:] synonym: "N-Acyl-4-hydroxysphinganine" RELATED [KEGG COMPOUND:] synonym: "Phytoceramide" RELATED [KEGG COMPOUND:] synonym: "C19H38NO4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12145 "KEGG COMPOUND" xref: LIPID MAPS:LMSP01030000 "LIPID MAPS instance" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:46961 [Term] id: CHEBI:31488 name: dihydroceramides synonym: "N-acylsphinganines" RELATED [LIPID MAPS:] synonym: "Dihydroceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acylsphinganine" RELATED [KEGG COMPOUND:] synonym: "C19H38NO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C12126 "KEGG COMPOUND" xref: LIPID MAPS:LMSP0202 "LIPID MAPS class" is_a: CHEBI:17761 relationship: has_functional_parent CHEBI:16566 [Term] id: CHEBI:17761 name: ceramides alt_id: CHEBI:23074 alt_id: CHEBI:12487 alt_id: CHEBI:13954 alt_id: CHEBI:7242 synonym: "N-acylated sphingoid" RELATED [CBN:] synonym: "N-acylsphingosine" RELATED [ChEBI:] synonym: "Cer" RELATED [CBN:] synonym: "ceramide" RELATED [IntEnz:] synonym: "Ceramide" RELATED [KEGG COMPOUND:] synonym: "N-Acylsphingosine" RELATED [KEGG COMPOUND:] synonym: "C19H36NO3R" RELATED FORMULA [KEGG COMPOUND:] xref: LIPID MAPS:LMSP02 "LIPID MAPS class" xref: KEGG COMPOUND:C00195 "KEGG COMPOUND" is_a: CHEBI:26739 [Term] id: CHEBI:35341 name: steroids alt_id: CHEBI:9263 alt_id: CHEBI:26768 alt_id: CHEBI:13687 def: "Naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from triterpenoids." [] synonym: "Steroid" RELATED [KEGG COMPOUND:] synonym: "steroids" EXACT IUPAC_NAME [IUPAC:] synonym: "a steroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C00377 "KEGG COMPOUND" is_a: CHEBI:18059 [Term] id: CHEBI:35508 name: steroid fundamental parents is_a: CHEBI:35507 is_a: CHEBI:35341 [Term] id: CHEBI:35509 name: androstane synonym: "androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)CCC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:24887-75-0 "CAS Registry Number" xref: Beilstein:5247532 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:28859 name: 5alpha-androstane alt_id: CHEBI:20638 alt_id: CHEBI:2712 synonym: "5alpha-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Androstane" EXACT [KEGG COMPOUND:] synonym: "Androstane" RELATED [KEGG COMPOUND:] synonym: "C19H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)CCC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2043119 "Beilstein Registry Number" xref: ChemIDplus:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:438-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C01554 "KEGG COMPOUND" is_a: CHEBI:35509 [Term] id: CHEBI:16032 name: androsterone alt_id: CHEBI:2714 alt_id: CHEBI:13832 alt_id: CHEBI:20235 synonym: "(3alpha,5alpha)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3-epihydroxyetioallocholan-17-one" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxyetioallocholan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "cis-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "Androkinine" RELATED [NIST Chemistry WebBook:] synonym: "Androtine" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Hydroxy-5alpha-androstan-17-one" RELATED [KEGG COMPOUND:] synonym: "Androsterone" EXACT [KEGG COMPOUND:] synonym: "androsterone" EXACT [IntEnz:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2217626 "Beilstein Registry Number" xref: ChemIDplus:53-41-8 "CAS Registry Number" xref: Gmelin:700649 "Gmelin Registry Number" xref: KEGG COMPOUND:53-41-8 "CAS Registry Number" xref: KEGG COMPOUND:C00523 "KEGG COMPOUND" xref: NIST Chemistry WebBook:53-41-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:36835 is_a: CHEBI:19168 is_a: CHEBI:50113 [Term] id: CHEBI:16330 name: 17beta-hydroxy-5alpha-androstan-3-one alt_id: CHEBI:793 alt_id: CHEBI:41876 alt_id: CHEBI:19175 alt_id: CHEBI:11341 alt_id: CHEBI:11342 synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrotestosteron" RELATED [ChEBI:] synonym: "Stanolone" RELATED [NIST Chemistry WebBook:] synonym: "androstanolona" RELATED INN [ChemIDplus:] synonym: "androstanolone" RELATED INN [ChemIDplus:] synonym: "androstanolonum" RELATED INN [ChemIDplus:] synonym: "dihydrotestosterone" RELATED [ChEBI:] synonym: "17beta-Hydroxy-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:] synonym: "17beta-Hydroxyandrostan-3-one" RELATED [KEGG COMPOUND:] synonym: "5alpha-Dihydrotestosterone" RELATED [KEGG COMPOUND:] synonym: "Androstanolone" RELATED [KEGG COMPOUND:] synonym: "DIHYDROTESTOSTERONE" RELATED [MSDchem:] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [ChEBI:] synonym: "17beta-hydroxyandrostan-3-one" RELATED [ChEBI:] synonym: "5alpha-dihydrotestosterone" RELATED [ChEBI:] synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [IntEnz:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:521-18-6 "CAS Registry Number" xref: NIST Chemistry WebBook:521-18-6 "CAS Registry Number" xref: KEGG COMPOUND:521-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C03917 "KEGG COMPOUND" xref: MSDchem:DHT "MSDchem" relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:35343 is_a: CHEBI:47788 is_a: CHEBI:50113 [Term] id: CHEBI:5062 name: finasteride synonym: "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" RELATED [ChemIDplus:] synonym: "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Finasteride" EXACT [KEGG DRUG:] synonym: "Propecia (TN)" RELATED [KEGG DRUG:] synonym: "Proscar (TN)" RELATED [KEGG DRUG:] synonym: "C23H36N2O2" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1/f/h24-25H" RELATED InChI [ChEBI:] xref: ChemIDplus:98319-26-7 "CAS Registry Number" xref: KEGG DRUG:98319-26-7 "CAS Registry Number" xref: KEGG DRUG:D00321 "KEGG DRUG" is_a: CHEBI:35726 is_a: CHEBI:35497 relationship: has_parent_hydride CHEBI:28859 is_a: CHEBI:47788 [Term] id: CHEBI:20659 name: 5beta-androstane synonym: "5beta-androstane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)CCC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2500892 "Beilstein Registry Number" is_a: CHEBI:35509 [Term] id: CHEBI:28195 name: 3alpha-hydroxy-5beta-androstan-17-one alt_id: CHEBI:11904 alt_id: CHEBI:40622 alt_id: CHEBI:20236 alt_id: CHEBI:1710 synonym: "(3alpha,5beta)-3-hydroxyandrostan-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-etiocholanolone" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-androstan-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isoandrosterone" RELATED [ChemIDplus:] synonym: "5beta-androstan-3alpha-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "5beta-androsterone" RELATED [NIST Chemistry WebBook:] synonym: "Etiocholanolone" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5beta-androstane-17-one" RELATED [IntEnz:] synonym: "AETIOCHOLANOLONE" RELATED [MSDchem:] synonym: "3alpha-Hydroxy-5beta-androstan-17-one" EXACT [KEGG COMPOUND:] synonym: "3alpha-Hydroxyetiocholan-17-one" RELATED [KEGG COMPOUND:] synonym: "Etiocholan-3alpha-ol-17-one" RELATED [KEGG COMPOUND:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2217625 "Beilstein Registry Number" xref: ChemIDplus:53-42-9 "CAS Registry Number" xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance" xref: MSDchem:AE2 "MSDchem" xref: NIST Chemistry WebBook:53-42-9 "CAS Registry Number" xref: KEGG COMPOUND:53-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C04373 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20659 is_a: CHEBI:36835 is_a: CHEBI:19168 [Term] id: CHEBI:27727 name: androstane-3,17-diol alt_id: CHEBI:22544 alt_id: CHEBI:2713 synonym: "androstane-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androstane-3,17-diol" EXACT [KEGG COMPOUND:] synonym: "Androstanediol" RELATED [KEGG COMPOUND:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:9220448 "Beilstein Registry Number" xref: ChemIDplus:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:25126-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07632 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:36838 is_a: CHEBI:36834 [Term] id: CHEBI:40836 name: 5alpha-androstane-3beta,17alpha-diol alt_id: CHEBI:40832 alt_id: CHEBI:36694 synonym: "5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL" RELATED [MSDchem:] synonym: "5alpha-androstane-3beta,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:AON "MSDchem" xref: Beilstein:2559487 "Beilstein Registry Number" is_a: CHEBI:27727 is_a: CHEBI:36836 is_a: CHEBI:35342 [Term] id: CHEBI:18011 name: androstane-3alpha,17beta-diol alt_id: CHEBI:2711 alt_id: CHEBI:13831 synonym: "androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androstan-3alpha,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "androstan-3alpha,17beta-diol" RELATED [IntEnz:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5262418 "Beilstein Registry Number" xref: KEGG COMPOUND:C03852 "KEGG COMPOUND" is_a: CHEBI:27727 is_a: CHEBI:36835 is_a: CHEBI:35343 [Term] id: CHEBI:36713 name: 5alpha-androstane-3alpha,17beta-diol synonym: "(3alpha,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "hombreol" RELATED [ChemIDplus:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1852-53-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1852-53-5 "CAS Registry Number" xref: ChemIDplus:2694353 "Beilstein Registry Number" is_a: CHEBI:18011 [Term] id: CHEBI:36714 name: 5beta-androstane-3alpha,17beta-diol synonym: "(3alpha,5beta,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,17beta-dihydroxyetiocholane" RELATED [NIST Chemistry WebBook:] synonym: "5beta-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1851-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1851-23-6 "CAS Registry Number" xref: Beilstein:2559485 "Beilstein Registry Number" is_a: CHEBI:18011 [Term] id: CHEBI:36715 name: 5beta-androstane-3beta,17beta-diol synonym: "(3beta,5beta,17beta)-androstane-3,17-diol" RELATED [ChemIDplus:] synonym: "5beta-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2559486 "Beilstein Registry Number" xref: ChemIDplus:6038-31-9 "CAS Registry Number" is_a: CHEBI:27727 is_a: CHEBI:36836 is_a: CHEBI:35343 [Term] id: CHEBI:18329 name: 5alpha-androstane-3beta,17beta-diol alt_id: CHEBI:20637 alt_id: CHEBI:40768 alt_id: CHEBI:31138 alt_id: CHEBI:12167 synonym: "(3beta,5alpha,17beta)-androstane-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "3beta,17beta-dihydroxy-5alpha-androstane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL" RELATED [MSDchem:] synonym: "5alpha-Androstan-3beta,17beta-diol" RELATED [KEGG COMPOUND:] synonym: "5alpha-androstan-3beta,17beta-diol" RELATED [IntEnz:] synonym: "C19H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2559488 "Beilstein Registry Number" xref: ChemIDplus:571-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:571-20-0 "CAS Registry Number" xref: MSDchem:AOM "MSDchem" xref: KEGG COMPOUND:571-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C12525 "KEGG COMPOUND" is_a: CHEBI:36836 is_a: CHEBI:35343 is_a: CHEBI:27727 [Term] id: CHEBI:22542 name: androstane-3,17-dione relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:47788 is_a: CHEBI:19168 [Term] id: CHEBI:15994 name: 5alpha-androstane-3,17-dione alt_id: CHEBI:12168 alt_id: CHEBI:20639 alt_id: CHEBI:40140 alt_id: CHEBI:2137 synonym: "5alpha-androstane-3,17-dione" EXACT [IntEnz:] synonym: "5alpha-androstane-3,17-dione" EXACT [ChEBI:] synonym: "5alpha-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "Androstanedione" RELATED [KEGG COMPOUND:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:846-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C00674 "KEGG COMPOUND" is_a: CHEBI:22542 [Term] id: CHEBI:16985 name: 5beta-androstane-3,17-dione alt_id: CHEBI:40692 alt_id: CHEBI:2145 alt_id: CHEBI:12176 alt_id: CHEBI:20660 synonym: "5beta-androstane-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Androstane-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "5beta-androstane-3,17-dione" EXACT [IntEnz:] synonym: "5beta-androstane-3,17-dione" EXACT [ChEBI:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1229-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C03772 "KEGG COMPOUND" is_a: CHEBI:22542 [Term] id: CHEBI:27771 name: 16alpha-hydroxydehydroepiandrosterone alt_id: CHEBI:19163 alt_id: CHEBI:775 synonym: "16alpha-Hydroxydehydroisoandrosterone" RELATED [ChemIDplus:] synonym: "3beta,16alpha-dihydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-Hydroxydehydroepiandrosterone" EXACT [KEGG COMPOUND:] synonym: "5-Androstene-3beta,16alpha-diol-17-one" RELATED [KEGG COMPOUND:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)[C@H](O)C[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1232-73-1 "CAS Registry Number" xref: Beilstein:2625823 "Beilstein Registry Number" xref: KEGG COMPOUND:1232-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C05139 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:36836 is_a: CHEBI:16799 is_a: CHEBI:19168 [Term] id: CHEBI:28689 name: 3beta-hydroxyandrost-5-en-17-one alt_id: CHEBI:20246 alt_id: CHEBI:11911 alt_id: CHEBI:1723 alt_id: CHEBI:40738 synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Prasterone" RELATED [ChemIDplus:] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT [ChEBI:] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT [IntEnz:] synonym: "3beta-Hydroxyandrost-5-en-17-one" EXACT [KEGG COMPOUND:] synonym: "DHA" RELATED [KEGG COMPOUND:] synonym: "DHEA" RELATED [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone" RELATED [KEGG COMPOUND:] synonym: "Dehydroisoandrosterone" RELATED [KEGG COMPOUND:] synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" RELATED [MSDchem:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:53-43-0 "CAS Registry Number" xref: KEGG COMPOUND:53-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C01227 "KEGG COMPOUND" xref: MSDchem:AND "MSDchem" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:36836 is_a: CHEBI:19168 is_a: CHEBI:50113 [Term] id: CHEBI:32148 name: prasterone sodium sulfate relationship: has_functional_parent CHEBI:28689 is_a: CHEBI:16158 [Term] id: CHEBI:16814 name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate alt_id: CHEBI:1724 alt_id: CHEBI:20247 alt_id: CHEBI:11912 synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxyandrost-5-en-17-one 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "Dehydroepiandrosterone sulfate" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [ChEBI:] synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [IntEnz:] synonym: "C19H28O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H])OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04555 "KEGG COMPOUND" is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:28689 [Term] id: CHEBI:17347 name: testosterone alt_id: CHEBI:9461 alt_id: CHEBI:26883 alt_id: CHEBI:15214 alt_id: CHEBI:45798 synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Androderm" RELATED [ChemIDplus:] synonym: "Testosteron" RELATED [ChemIDplus:] synonym: "17beta-Hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "Testosterone" EXACT [KEGG COMPOUND:] synonym: "17beta-hydroxy-4-androsten-3-one" RELATED [ChEBI:] synonym: "testosterone" EXACT [IntEnz:] synonym: "(8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one" RELATED [MSDchem:] synonym: "TESTOSTERONE" EXACT [MSDchem:] synonym: "C19H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1915399 "Beilstein Registry Number" xref: Beilstein:3653705 "Beilstein Registry Number" xref: Gmelin:538843 "Gmelin Registry Number" xref: NIST Chemistry WebBook:58-22-0 "CAS Registry Number" xref: KEGG DRUG:D00075 "KEGG DRUG" xref: KEGG COMPOUND:58-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C00535 "KEGG COMPOUND" xref: ChemIDplus:58-22-0 "CAS Registry Number" xref: MSDchem:TES "MSDchem" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:35343 is_a: CHEBI:47788 is_a: CHEBI:50113 [Term] id: CHEBI:27436 name: methyltestosterone alt_id: CHEBI:25344 alt_id: CHEBI:6892 relationship: has_functional_parent CHEBI:17347 [Term] id: CHEBI:16524 name: testosterone acetate alt_id: CHEBI:15215 alt_id: CHEBI:9462 alt_id: CHEBI:26884 synonym: "17beta-acetoxy-4-androsten-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-acetoxy-Delta(4)-androstan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-hydroxyandrost-4-en-3-one acetate" RELATED [NIST Chemistry WebBook:] synonym: "3-oxoandrost-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "testosterone 17-acetate" RELATED [ChemIDplus:] synonym: "testosterone acetate" EXACT [IntEnz:] synonym: "Testosterone acetate" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1045-69-8 "CAS Registry Number" xref: Beilstein:2062555 "Beilstein Registry Number" xref: Gmelin:969611 "Gmelin Registry Number" xref: KEGG COMPOUND:1045-69-8 "CAS Registry Number" xref: KEGG COMPOUND:C03027 "KEGG COMPOUND" xref: ChemIDplus:1045-69-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:35915 [Term] id: CHEBI:29117 name: 6-dehydrotestosterone synonym: "17beta-hydroxyandrosta-4,6-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-didehydrotestosterone" RELATED [ChEBI:] synonym: "6-Dehydrotestosterone" EXACT [ChemIDplus:] synonym: "C19H26O2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2484-30-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17347 [Term] id: CHEBI:798 name: 19-hydroxytestosterone synonym: "17beta,19-dihydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17beta,19-Dihydroxyandrost-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "19-Hydroxytestosterone" EXACT [KEGG COMPOUND:] synonym: "C19H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2126-37-6 "CAS Registry Number" xref: KEGG COMPOUND:C05294 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17347 is_a: CHEBI:36842 [Term] id: CHEBI:27967 name: 11beta-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:736 alt_id: CHEBI:19132 synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "4-Androsten-11beta-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "Androst-4-ene-3,17-dione-11beta-ol" RELATED [KEGG COMPOUND:] synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "4-androsten-11beta-ol-3,17-dione" RELATED [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]4(C)C(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:382-44-5 "CAS Registry Number" xref: KEGG COMPOUND:C05284 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:35346 is_a: CHEBI:47788 is_a: CHEBI:19168 [Term] id: CHEBI:27582 name: 16alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:19162 alt_id: CHEBI:774 synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "4-androsten-16alpha-ol-3,17-dione" RELATED [ChEBI:] synonym: "16alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "4-Androsten-16alpha-ol-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)[C@H](O)C[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:63-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C05140 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:16799 is_a: CHEBI:47788 is_a: CHEBI:19168 [Term] id: CHEBI:27576 name: 19-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:19178 alt_id: CHEBI:796 synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:] synonym: "19-hydroxyandrostenedione" RELATED [ChEBI:] synonym: "19-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "19-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:510-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C05290 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:36842 is_a: CHEBI:47788 is_a: CHEBI:19168 [Term] id: CHEBI:16422 name: androst-4-ene-3,17-dione alt_id: CHEBI:2709 alt_id: CHEBI:13830 alt_id: CHEBI:40930 alt_id: CHEBI:20322 alt_id: CHEBI:11964 synonym: "Delta(4)-androsten-3,17-dione" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "androst-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Androstene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "Androst-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "Androstenedione" RELATED [KEGG COMPOUND:] synonym: "androst-4-ene-3,17-dione" EXACT [IntEnz:] synonym: "4-ANDROSTENE-3-17-DIONE" RELATED [MSDchem:] synonym: "C19H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2059239 "Beilstein Registry Number" xref: NIST Chemistry WebBook:63-05-8 "CAS Registry Number" xref: Gmelin:961672 "Gmelin Registry Number" xref: KEGG COMPOUND:63-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C00280 "KEGG COMPOUND" xref: MSDchem:ASD "MSDchem" xref: ChemIDplus:63-05-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:50113 [Term] id: CHEBI:27768 name: 7alpha-hydroxyandrost-4-ene-3,17-dione alt_id: CHEBI:20799 alt_id: CHEBI:2291 synonym: "7alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:] synonym: "7alpha-Hydroxyandrostenedione" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)CC4=CC(=O)CC[C@]34C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3121416 "Beilstein Registry Number" xref: LIPID MAPS:LMST02020071 "LIPID MAPS instance" xref: KEGG COMPOUND:C05296 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:36843 is_a: CHEBI:47788 is_a: CHEBI:19168 [Term] id: CHEBI:26616 name: seco-androstanes is_a: CHEBI:35788 relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:15896 name: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione alt_id: CHEBI:11690 alt_id: CHEBI:19876 alt_id: CHEBI:1376 synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [IntEnz:] synonym: "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [KEGG COMPOUND:] synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]2(CCC1=C(C)C=CC(O)=C1O)C(=O)CC[C@]3(C)C(=O)CC[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04793 "KEGG COMPOUND" is_a: CHEBI:26616 [Term] id: CHEBI:29086 name: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid alt_id: CHEBI:11819 alt_id: CHEBI:20049 alt_id: CHEBI:1512 synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid" EXACT [IntEnz:] synonym: "3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" RELATED [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(=O)\\C(C)=C/C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@]12[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13+,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04844 "KEGG COMPOUND" is_a: CHEBI:26616 [Term] id: CHEBI:18084 name: testololactone alt_id: CHEBI:20148 alt_id: CHEBI:15213 alt_id: CHEBI:11866 alt_id: CHEBI:1620 alt_id: CHEBI:26882 synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "17a-oxa-D-homoandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "D-homo-17a-oxaandrost-4-ene-3,17-dione" RELATED [ChemIDplus:] synonym: "hydrotestolactone" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone" RELATED [ChEBI:] synonym: "testololactone" EXACT [IntEnz:] synonym: "3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone" RELATED [KEGG COMPOUND:] synonym: "Testololactone" EXACT [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)OC(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:34272 "Beilstein Registry Number" xref: KEGG COMPOUND:4416-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C04676 "KEGG COMPOUND" xref: ChemIDplus:4416-57-3 "CAS Registry Number" is_a: CHEBI:26766 is_a: CHEBI:47788 is_a: CHEBI:26616 [Term] id: CHEBI:17525 name: testolic acid alt_id: CHEBI:15212 alt_id: CHEBI:9459 alt_id: CHEBI:26881 synonym: "13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "testolic acid" EXACT [IntEnz:] synonym: "Testolate" RELATED [KEGG COMPOUND:] synonym: "C19H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01618 "KEGG COMPOUND" is_a: CHEBI:26616 [Term] id: CHEBI:9460 name: testolactone synonym: "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione" RELATED [IUPAC:] synonym: "1,2-didehydrotestololactone" RELATED [ChemIDplus:] synonym: "1-dehydrotestololactone" RELATED [ChemIDplus:] synonym: "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone" RELATED [ChemIDplus:] synonym: "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-testololactone" RELATED [ChemIDplus:] synonym: "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus:] synonym: "Teslac" RELATED [ChemIDplus:] synonym: "Testolactone" EXACT [KEGG COMPOUND:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]4(C)OC(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:36921 "Beilstein Registry Number" xref: ChemIDplus:968-93-4 "CAS Registry Number" xref: KEGG COMPOUND:968-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C02197 "KEGG COMPOUND" xref: KEGG DRUG:D00153 "KEGG DRUG" is_a: CHEBI:26616 [Term] id: CHEBI:37925 name: androst-16-ene synonym: "16-Androstene" RELATED [ChemIDplus:] synonym: "androst-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)C=CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:16506-82-4 "CAS Registry Number" xref: Beilstein:2262965 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35509 [Term] id: CHEBI:37927 name: 5alpha-androst-16-ene synonym: "C19H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)C=CC[C@@]4([H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2557906 "Beilstein Registry Number" is_a: CHEBI:37925 [Term] id: CHEBI:40933 name: 5alpha-androst-16-en-3alpha-ol alt_id: CHEBI:40924 alt_id: CHEBI:37895 synonym: "(3alpha,5alpha)-Androst-16-en-3-ol" RELATED [ChemIDplus:] synonym: "3alpha-Hydroxyandrost-16-ene" RELATED [ChemIDplus:] synonym: "5alpha-androst-16-en-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Androst-16-en-3alpha-ol" RELATED [LIPID MAPS:] synonym: "androstenol" RELATED [ChEBI:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1153-51-1 "CAS Registry Number" xref: LIPID MAPS:LMST02020008 "LIPID MAPS instance" is_a: CHEBI:26013 relationship: has_parent_hydride CHEBI:37927 is_a: CHEBI:35347 [Term] id: CHEBI:37894 name: 5alpha-androst-16-en-3-one synonym: "5alpha-androst-16-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "androstenone" RELATED [ChEBI:] synonym: "C19H28O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18339-16-7 "CAS Registry Number" is_a: CHEBI:26013 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:37927 [Term] id: CHEBI:799 name: 3,17-dioxoandrost-4-en-19-al synonym: "19-Aldehydo-4-androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Aldoandrostenedione" RELATED [ChemIDplus:] synonym: "19-Keto-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Oxo-delta(4) androstene-3,17-dione" RELATED [ChemIDplus:] synonym: "19-Oxoandrost-4-ene-3,17-dione" RELATED [KEGG COMPOUND:] synonym: "19-Oxoandrostendione" RELATED [KEGG COMPOUND:] synonym: "19-Oxoandrostenedione" RELATED [ChemIDplus:] synonym: "3,17-dioxoandrost-4-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Androstene-3,17-dione-19-al" RELATED [ChemIDplus:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]4(C)C(=O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:968-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C05297 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35509 is_a: CHEBI:47788 is_a: CHEBI:19168 is_a: CHEBI:38149 [Term] id: CHEBI:35512 name: ergostane synonym: "ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20652 name: 5alpha-ergostane synonym: "5alpha-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "ergostane" RELATED [ChemIDplus:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3203417 "Beilstein Registry Number" xref: ChemIDplus:511-20-6 "CAS Registry Number" is_a: CHEBI:35512 [Term] id: CHEBI:20651 name: 5alpha-ergosta-7,22-dien-3beta-ol relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 [Term] id: CHEBI:17791 name: obtusifoliol alt_id: CHEBI:7717 alt_id: CHEBI:25624 alt_id: CHEBI:14678 synonym: "4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Obtusifoliol" EXACT [KEGG COMPOUND:] synonym: "obtusifoliol" EXACT [IntEnz:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:16910-32-0 "CAS Registry Number" xref: KEGG COMPOUND:C01943 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 [Term] id: CHEBI:16653 name: cycloeucalenol alt_id: CHEBI:4000 alt_id: CHEBI:14046 alt_id: CHEBI:23458 synonym: "4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloeucalenol" EXACT [KEGG COMPOUND:] synonym: "cycloeucalenol" EXACT [IntEnz:] synonym: "3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol" RELATED [ChEBI:] synonym: "cycloleucalenol" RELATED [ChEBI:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]35C[C@]15CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:469-39-6 "CAS Registry Number" xref: KEGG COMPOUND:C02141 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 is_a: CHEBI:25872 is_a: CHEBI:26125 [Term] id: CHEBI:17938 name: 5alpha-ergosta-7,22-diene-3beta,5-diol alt_id: CHEBI:12174 alt_id: CHEBI:2143 synonym: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT [IntEnz:] synonym: "5alpha-Ergosta-7,22-diene-3beta,5-diol" EXACT [KEGG COMPOUND:] synonym: "C28H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04416 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20652 is_a: CHEBI:35348 is_a: CHEBI:38194 [Term] id: CHEBI:20669 name: 5beta-ergostane synonym: "5beta-ergostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3203418 "Beilstein Registry Number" is_a: CHEBI:35512 [Term] id: CHEBI:28934 name: vitamin D2 alt_id: CHEBI:23937 alt_id: CHEBI:10007 synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [LIPID MAPS:] synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [JCBN:] synonym: "activated ergosterol" RELATED [ChemIDplus:] synonym: "calciferol" RELATED [NIST Chemistry WebBook:] synonym: "ercalciol" RELATED [JCBN:] synonym: "oleovitamin D2" RELATED [NIST Chemistry WebBook:] synonym: "viosterol" RELATED [ChemIDplus:] synonym: "Ergocalciferol" RELATED [KEGG COMPOUND:] synonym: "Vitamin D2" EXACT [KEGG COMPOUND:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1310395 "Gmelin Registry Number" xref: Beilstein:1916682 "Beilstein Registry Number" xref: ChemIDplus:50-14-6 "CAS Registry Number" xref: NIST Chemistry WebBook:50-14-6 "CAS Registry Number" xref: LIPID MAPS:LMST03010001 "LIPID MAPS instance" xref: KEGG DRUG:D00187 "KEGG DRUG" xref: KEGG COMPOUND:50-14-6 "CAS Registry Number" xref: KEGG COMPOUND:C05441 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35512 is_a: CHEBI:36819 is_a: CHEBI:36853 is_a: CHEBI:27300 [Term] id: CHEBI:19809 name: 24-epicampesterol synonym: "ergost-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35512 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:23929 name: episterol is_a: CHEBI:26125 relationship: has_parent_hydride CHEBI:35512 is_a: CHEBI:35348 [Term] id: CHEBI:20565 name: 5-dehydroepisterol relationship: has_functional_parent CHEBI:23929 [Term] id: CHEBI:16933 name: ergosterol alt_id: CHEBI:42264 alt_id: CHEBI:23942 alt_id: CHEBI:4825 alt_id: CHEBI:14214 synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" RELATED [JCBN:] synonym: "ERGOSTEROL" EXACT [MSDchem:] synonym: "Ergosterol" EXACT [KEGG COMPOUND:] synonym: "Provitamin D2" RELATED [KEGG COMPOUND:] synonym: "ergosterol" EXACT [IntEnz:] synonym: "C28H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:57-87-4 "CAS Registry Number" xref: NIST Chemistry WebBook:57-87-4 "CAS Registry Number" xref: MSDchem:ERG "MSDchem" xref: Beilstein:2338604 "Beilstein Registry Number" xref: KEGG COMPOUND:57-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C01694 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35512 is_a: CHEBI:26125 [Term] id: CHEBI:35516 name: cholestane synonym: "cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14982-53-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14982-53-7 "CAS Registry Number" xref: Beilstein:5334741 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:35515 name: 5alpha-cholestane synonym: "(5alpha)-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2051806 "Beilstein Registry Number" xref: ChemIDplus:481-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:481-21-0 "CAS Registry Number" is_a: CHEBI:35516 [Term] id: CHEBI:35865 name: 5alpha-cholest-7-ene synonym: "5alpha-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])C3=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3209683 "Beilstein Registry Number" is_a: CHEBI:23178 relationship: has_parent_hydride CHEBI:35515 [Term] id: CHEBI:16455 name: 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:11919 alt_id: CHEBI:20266 alt_id: CHEBI:1742 synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [IntEnz:] synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C29H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04530 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35865 is_a: CHEBI:35348 [Term] id: CHEBI:20486 name: 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol synonym: "4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol" RELATED [ChEBI:] synonym: "4beta-(hydroxymethyl)-4-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35865 is_a: CHEBI:36836 [Term] id: CHEBI:18378 name: 4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:12050 alt_id: CHEBI:6534 synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Methostenol" RELATED [ChemIDplus:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT [IntEnz:] synonym: "4-Methylcholest-7-en-3-ol" RELATED [KEGG COMPOUND:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Lophenol" RELATED [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:481-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C08825 "KEGG COMPOUND" is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35865 [Term] id: CHEBI:27634 name: 5,6beta-epoxy-5alpha-cholestane alt_id: CHEBI:20517 alt_id: CHEBI:2004 relationship: has_parent_hydride CHEBI:35515 [Term] id: CHEBI:17762 name: 5alpha-cholestan-3-one alt_id: CHEBI:12173 alt_id: CHEBI:2141 alt_id: CHEBI:20647 synonym: "5alpha-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-cholestan-3-one" EXACT [IntEnz:] synonym: "5alpha-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "5alpha-cholestan-3-one" EXACT [ChEBI:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:566-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C03238 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:47788 [Term] id: CHEBI:27556 name: 5alpha-cholestane-5,6beta-diol alt_id: CHEBI:20649 alt_id: CHEBI:2142 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36851 is_a: CHEBI:38194 [Term] id: CHEBI:28082 name: 5alpha-cholestane-3beta,5,6beta-triol alt_id: CHEBI:1717 alt_id: CHEBI:20241 synonym: "3beta,5alpha,6beta-Trihydroxycholestane" RELATED [ChemIDplus:] synonym: "5alpha-cholestane-3beta,5,6beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholestane-3-beta,5-alpha,6-beta-triol" RELATED [ChemIDplus:] synonym: "Cholestane-3beta-5alpha,6beta-triol" RELATED [KEGG COMPOUND:] synonym: "3beta,5alpha,6beta-Cholestanetriol" RELATED [KEGG COMPOUND:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1253-84-5 "CAS Registry Number" xref: Beilstein:2221527 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010052 "LIPID MAPS instance" xref: KEGG COMPOUND:1253-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C05425 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 is_a: CHEBI:36851 is_a: CHEBI:38194 [Term] id: CHEBI:28344 name: 5,6beta-epoxy-5alpha-cholestan-3beta-ol alt_id: CHEBI:3661 alt_id: CHEBI:23206 synonym: "5,6beta-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cholesterol-5alpha,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:114246-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C05419 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 is_a: CHEBI:32955 [Term] id: CHEBI:20244 name: 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid synonym: "3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1/f/h31H" RELATED InChI [ChEBI:] is_a: CHEBI:35868 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:36836 [Term] id: CHEBI:16290 name: 5alpha-cholesta-7,24-dien-3beta-ol alt_id: CHEBI:2140 alt_id: CHEBI:23183 alt_id: CHEBI:12171 synonym: "(3beta,5alpha)-cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-cholesta-7,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesta-7,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "5alpha-Cholesta-7,24-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "5alpha-cholesta-7,24-dien-3beta-ol" EXACT [IntEnz:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CC\\C=C(/C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:651-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C05439 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35348 [Term] id: CHEBI:18252 name: zymosterol alt_id: CHEBI:12172 alt_id: CHEBI:10131 alt_id: CHEBI:27370 alt_id: CHEBI:20646 synonym: "5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "zymostrol" RELATED [IUBMB:] synonym: "5alpha-cholesta-8,24-dien-3beta-ol" RELATED [IntEnz:] synonym: "5alpha-Cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Zymosterol" EXACT [KEGG COMPOUND:] synonym: "delta8,24-Cholestadien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC\\C=C(/C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMST01010066 "LIPID MAPS instance" xref: KEGG COMPOUND:128-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C05437 "KEGG COMPOUND" xref: ChemIDplus:128-33-6 "CAS Registry Number" xref: Beilstein:2568614 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35348 [Term] id: CHEBI:16495 name: 4alpha-methyl-5alpha-cholest-7-en-3-one alt_id: CHEBI:12049 alt_id: CHEBI:1947 alt_id: CHEBI:20487 synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [IntEnz:] synonym: "4alpha-Methyl-5alpha-cholest-7-en-3-one" EXACT [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04453 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:47788 [Term] id: CHEBI:29013 name: fusidic acid alt_id: CHEBI:5201 alt_id: CHEBI:24133 synonym: "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucidin acid" RELATED [ChemIDplus:] synonym: "Fusidine" RELATED [ChemIDplus:] synonym: "Ramycin" RELATED [ChemIDplus:] synonym: "Fusidic acid" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])C(\\[C@H](C[C@]34C)OC(C)=O)=C(/CC\\C=C(/C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/f/h35H" RELATED InChI [ChEBI:] xref: Beilstein:2197692 "Beilstein Registry Number" xref: Beilstein:5672885 "Beilstein Registry Number" xref: ChemIDplus:6990-06-3 "CAS Registry Number" xref: KEGG DRUG:D04281 "KEGG DRUG" xref: KEGG COMPOUND:C06694 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:25384 is_a: CHEBI:36835 is_a: CHEBI:19129 is_a: CHEBI:35915 is_a: CHEBI:48001 is_a: CHEBI:26761 [Term] id: CHEBI:18134 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid alt_id: CHEBI:11908 alt_id: CHEBI:1719 synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid" EXACT [IntEnz:] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C29H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1/f/h31H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04840 "KEGG COMPOUND" is_a: CHEBI:47891 is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35515 is_a: CHEBI:35868 [Term] id: CHEBI:49305 name: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol synonym: "5,6alpha epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "5,6alpha-epoxy-5alpha-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6alpha-Epoxy-5alpha-cholestan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "5-alpha,6-alpha-Epoxycholestanol" RELATED [ChemIDplus:] synonym: "Cholesterol alpha-oxide" RELATED [ChemIDplus:] synonym: "Cholesterol-5alpha,6alpha-epoxide" RELATED [KEGG COMPOUND:] synonym: "Cholesterol-alpha-epoxide" RELATED [ChemIDplus:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1250-95-9 "CAS Registry Number" xref: KEGG COMPOUND:1250-95-9 "CAS Registry Number" xref: Beilstein:89511 "Beilstein Registry Number" xref: KEGG COMPOUND:C15992 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010011 "LIPID MAPS instance" is_a: CHEBI:32955 is_a: CHEBI:36836 relationship: has_parent_hydride CHEBI:35515 [Term] id: CHEBI:35517 name: 5beta-cholestane synonym: "(5beta)-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-cholestane" RELATED [NIST Chemistry WebBook:] synonym: "coprostane" RELATED [NIST Chemistry WebBook:] synonym: "pseudocholestane" RELATED [NIST Chemistry WebBook:] synonym: "C27H48" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2051807 "Beilstein Registry Number" xref: NIST Chemistry WebBook:481-20-9 "CAS Registry Number" is_a: CHEBI:35516 [Term] id: CHEBI:35866 name: 5beta-cholest-7-ene synonym: "5beta-cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])C3=CC2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5279695 "Beilstein Registry Number" is_a: CHEBI:23178 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:28033 name: 5,6beta-epoxy-5beta-cholestane alt_id: CHEBI:20518 alt_id: CHEBI:2005 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:16074 name: 5beta-cholestan-3-one alt_id: CHEBI:2146 alt_id: CHEBI:20665 alt_id: CHEBI:12177 synonym: "5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "Coprostan-3-one" RELATED [KEGG COMPOUND:] synonym: "5beta-cholestan-3-one" EXACT [ChEBI:] synonym: "5beta-cholestan-3-one" EXACT [IntEnz:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:601-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C03091 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:47788 [Term] id: CHEBI:16466 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al alt_id: CHEBI:1696 alt_id: CHEBI:20218 alt_id: CHEBI:11896 synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "3,7,12-trihydroxycholestan-26-al" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT [IntEnz:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01301 "KEGG COMPOUND" xref: ChemIDplus:3836-01-9 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36884 [Term] id: CHEBI:48940 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5620906 "Beilstein Registry Number" is_a: CHEBI:16466 [Term] id: CHEBI:48941 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al synonym: "[H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:16466 [Term] id: CHEBI:27428 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al alt_id: CHEBI:20231 alt_id: CHEBI:1706 synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-al" EXACT [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05445 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36884 [Term] id: CHEBI:16577 name: 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:11902 alt_id: CHEBI:20232 alt_id: CHEBI:1707 synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanic acid" RELATED [ChEBI:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoic acid" RELATED [IntEnz:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "C27H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04554 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35972 is_a: CHEBI:36843 is_a: CHEBI:36835 [Term] id: CHEBI:48467 name: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid synonym: "(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: Beilstein:5384169 "Beilstein Registry Number" is_a: CHEBI:16577 [Term] id: CHEBI:18402 name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid alt_id: CHEBI:11898 alt_id: CHEBI:1698 alt_id: CHEBI:11897 alt_id: CHEBI:20220 alt_id: CHEBI:20219 synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT [IntEnz:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] xref: Beilstein:5384623 "Beilstein Registry Number" xref: ChemIDplus:547-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C04722 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35868 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 [Term] id: CHEBI:48043 name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] xref: Beilstein:3224559 "Beilstein Registry Number" is_a: CHEBI:18402 [Term] id: CHEBI:48044 name: (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid synonym: "(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3alpha,5beta,7alpha,12alpha,25S)-3,7,12-trihydroxycholestan-26-oic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] xref: Beilstein:3224558 "Beilstein Registry Number" is_a: CHEBI:18402 [Term] id: CHEBI:28047 name: 5beta-cholestane-3alpha,7alpha-diol alt_id: CHEBI:20233 alt_id: CHEBI:1708 synonym: "5beta-cholestane-3alpha,7alpha-diol" EXACT [ChEBI:] synonym: "Dihydroxycoprostane" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-dihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha-diol" EXACT [KEGG COMPOUND:] synonym: "C27H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3862-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C05452 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 [Term] id: CHEBI:17278 name: 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol alt_id: CHEBI:12178 alt_id: CHEBI:1692 alt_id: CHEBI:20666 synonym: "(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "cholestane-3,7,12,26(27)-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,26-tetrol" RELATED [ChemIDplus:] synonym: "cholestane-3,7,12,27-tetrol" RELATED [ChemIDplus:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [IntEnz:] synonym: "3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [KEGG COMPOUND:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol" RELATED [ChEBI:] synonym: "C27H48O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6225599 "Beilstein Registry Number" xref: KEGG COMPOUND:862-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C05446 "KEGG COMPOUND" xref: ChemIDplus:862-53-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 [Term] id: CHEBI:48938 name: (25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol synonym: "(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6068471 "Beilstein Registry Number" is_a: CHEBI:17278 [Term] id: CHEBI:48939 name: (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol synonym: "(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3216863 "Beilstein Registry Number" is_a: CHEBI:17278 [Term] id: CHEBI:28540 name: 5beta-cholestane-3alpha,7alpha,26-triol alt_id: CHEBI:1702 alt_id: CHEBI:20226 synonym: "5beta-cholestan-3alpha,7alpha,26-triol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholestane-3,7,26-triol" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,26-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,26-triol" EXACT [KEGG COMPOUND:] synonym: "3alpha,7alpha,26-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT [ChEBI:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:15313-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C05444 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36852 is_a: CHEBI:48887 [Term] id: CHEBI:28164 name: 5,6beta-epoxy-5beta-cholestan-3beta-ol alt_id: CHEBI:23207 alt_id: CHEBI:3662 synonym: "(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol" RELATED [ChemIDplus:] synonym: "5,6beta-epoxy-cholesterol" RELATED [LIPID MAPS:] synonym: "5,6beta-epoxy-5beta-cholestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,6beta-Epoxycholestan-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cholesterol-5beta,6beta-epoxide" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4025-59-6 "CAS Registry Number" xref: Beilstein:89509 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010010 "LIPID MAPS instance" xref: KEGG COMPOUND:4025-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C05418 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36836 is_a: CHEBI:32955 [Term] id: CHEBI:16688 name: ecdysone alt_id: CHEBI:14205 alt_id: CHEBI:4741 alt_id: CHEBI:23889 synonym: "(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ecdysone" EXACT [IntEnz:] synonym: "Ecdysone" EXACT [KEGG COMPOUND:] synonym: "(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one" RELATED [ChEBI:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3604-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C00477 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36863 is_a: CHEBI:36864 is_a: CHEBI:36883 is_a: CHEBI:23897 is_a: CHEBI:23896 [Term] id: CHEBI:19290 name: 2,22,25-trideoxyecdysone synonym: "3beta,14-dihydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "C27H44O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:39219-57-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 [Term] id: CHEBI:19544 name: 2-dehydroecdysone synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:113846-79-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36888 [Term] id: CHEBI:19566 name: 2-deoxyecdysone synonym: "(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-alpha-ecdysone" RELATED [ChemIDplus:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:31575-91-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 [Term] id: CHEBI:19793 name: 20,26-dihydroxyecdysone synonym: "ergosta-5,24(28)-diene-3beta,20,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19458-46-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36852 is_a: CHEBI:36854 [Term] id: CHEBI:16587 name: 20-hydroxyecdysone alt_id: CHEBI:19795 alt_id: CHEBI:49387 alt_id: CHEBI:11661 alt_id: CHEBI:1292 synonym: "(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20-OH ecdysone" RELATED [ChEBI:] synonym: "20-hydroxyecdysone" EXACT [IntEnz:] synonym: "20-Hydroxyecdysone" EXACT [KEGG COMPOUND:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5289-74-7 "CAS Registry Number" xref: KEGG COMPOUND:C02633 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36854 [Term] id: CHEBI:19804 name: 22-deoxy-20,21-dihydroxyecdysone synonym: "2beta,3beta,14,20,21,25-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@](O)(CO)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36854 is_a: CHEBI:35344 [Term] id: CHEBI:19814 name: 25-deoxyecdysone synonym: "(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:22005-50-1 "CAS Registry Number" xref: Beilstein:7149326 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16688 [Term] id: CHEBI:17058 name: 3-dehydroecdysone alt_id: CHEBI:19996 alt_id: CHEBI:1486 alt_id: CHEBI:11780 synonym: "(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione" RELATED [ChemIDplus:] synonym: "3-Dehydroecdysone" EXACT [KEGG COMPOUND:] synonym: "3-dehydroecdysone" EXACT [IntEnz:] synonym: "C27H42O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:39750-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C02513 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:47788 [Term] id: CHEBI:23895 name: ecdysteroid esters relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:35915 [Term] id: CHEBI:23893 name: ecdysone phosphates is_a: CHEBI:23895 is_a: CHEBI:36944 [Term] id: CHEBI:19549 name: 2-deoxy-20-hydroxyecdysone 22-phosphate synonym: "(22R)-3beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxy-20-hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "2-Dhe-22-P" RELATED [ChemIDplus:] synonym: "C27H45O9P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]24C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1/f/h33-34H" RELATED InChI [ChEBI:] is_a: CHEBI:23893 [Term] id: CHEBI:19567 name: 2-deoxyecdysone 22-phosphate synonym: "(22R)-3beta,14,25-trihydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Deoxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "C27H45O8P" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1/f/h32-33H" RELATED InChI [ChEBI:] xref: ChemIDplus:82183-63-9 "CAS Registry Number" is_a: CHEBI:23893 [Term] id: CHEBI:19799 name: 20-hydroxyecdysone 22-phosphate synonym: "(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "20-Hydroxyecdysone-22-phosphate" RELATED [ChemIDplus:] synonym: "C27H45O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1/f/h34-35H" RELATED InChI [ChEBI:] xref: ChemIDplus:86577-97-1 "CAS Registry Number" is_a: CHEBI:23893 [Term] id: CHEBI:19954 name: 3-O-acetylecdysone 2-phosphate synonym: "(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-acetylecdysone 2-phosphate" RELATED [ChEBI:] synonym: "ecdysone 2-phosphate 3-acetate" RELATED [ChEBI:] synonym: "C29H47O10P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] is_a: CHEBI:23893 [Term] id: CHEBI:23894 name: ecdysone 22-phosphate is_a: CHEBI:23893 [Term] id: CHEBI:20538 name: 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate synonym: "(22R)-14,20,22,25-tetrahydroxy-6-oxo-5alpha-cholest-7-en-3beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H46O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@@]4([H])C[C@H](CC[C@]24C)OC(C)=O)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7696623 "Beilstein Registry Number" is_a: CHEBI:23895 [Term] id: CHEBI:18532 name: (25R)-11alpha,20,26-trihydroxyecdysone synonym: "(22R,25R)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@]([H])(CC[C@@]4(O)C3=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8603188 "Beilstein Registry Number" is_a: CHEBI:26118 relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:19129 is_a: CHEBI:36854 is_a: CHEBI:36852 [Term] id: CHEBI:18531 name: (24R)-11alpha,20,24-trihydroxyecdysone synonym: "(22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@]([H])(CC[C@@]4(O)C3=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8602077 "Beilstein Registry Number" is_a: CHEBI:26118 relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:19129 is_a: CHEBI:36854 is_a: CHEBI:36865 [Term] id: CHEBI:46739 name: (25S)-11alpha,20,26-trihydroxyecdysone synonym: "(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@]([H])(CC[C@@]4(O)C3=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8603187 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16688 is_a: CHEBI:36852 is_a: CHEBI:36854 is_a: CHEBI:19129 is_a: CHEBI:26118 [Term] id: CHEBI:2290 name: 7alpha-hydroxy-5beta-cholestan-3-one synonym: "5beta-cholestan-7alpha-ol-3-one" RELATED [ChEBI:] synonym: "7alpha-Hydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2300476 "Beilstein Registry Number" xref: Beilstein:3159830 "Beilstein Registry Number" xref: KEGG COMPOUND:C05451 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36843 is_a: CHEBI:47788 [Term] id: CHEBI:2288 name: 7alpha,12alpha-dihydroxy-5beta-cholestan-3-one synonym: "5beta-cholestane-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one" EXACT [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3163548 "Beilstein Registry Number" xref: KEGG COMPOUND:C05453 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:47788 is_a: CHEBI:36843 is_a: CHEBI:36846 [Term] id: CHEBI:16496 name: 5beta-cholestane-3alpha,7alpha,12alpha-triol alt_id: CHEBI:12179 alt_id: CHEBI:20221 alt_id: CHEBI:20667 alt_id: CHEBI:1697 synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [IntEnz:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "3alpha,7alpha,12alpha-trihydroxycoprostane" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [ChEBI:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12alpha-Trihydroxycoprostane" RELATED [KEGG COMPOUND:] synonym: "5beta-Cholestane-3alpha,7alpha,12alpha-triol" EXACT [KEGG COMPOUND:] synonym: "C27H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:547-96-6 "CAS Registry Number" xref: KEGG COMPOUND:C05454 "KEGG COMPOUND" is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 relationship: has_parent_hydride CHEBI:35517 [Term] id: CHEBI:37913 name: 5beta-cyprinol synonym: "3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane" RELATED [ChEBI:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6229965 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:37914 [Term] id: CHEBI:2149 name: 5beta-cyprinol sulfate synonym: "3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Cyprinolsulfate" RELATED [LIPID MAPS:] synonym: "5beta-Cyprinolsulfate" RELATED [KEGG COMPOUND:] synonym: "C27H48O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h32H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05468 "KEGG COMPOUND" xref: LIPID MAPS:LMST05020004 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:37913 is_a: CHEBI:16158 [Term] id: CHEBI:48698 name: 7alpha,24-dihydroxy-5beta-cholestan-3-one synonym: "5beta-cholestan-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,24alpha-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48700 name: 5beta-cholestane-3alpha,7alpha,24-triol synonym: "5beta-cholestan-3alpha,7alpha,24-triol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:48887 [Term] id: CHEBI:48715 name: 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one synonym: "5beta-cholestan-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,24-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48728 name: 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48731 name: 5beta-cholestane-3alpha,7alpha,24,26-tetrol synonym: "5beta-cholestan-3alpha,7alpha,24,27-tetrol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,24,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:36852 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48734 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:36884 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48736 name: 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1/f/h31H" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36865 is_a: CHEBI:35868 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48742 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoic acid" RELATED [ChEBI:] synonym: "C27H46O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1/f/h32H" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:35868 is_a: CHEBI:48887 [Term] id: CHEBI:48778 name: 7alpha,26-dihydroxy-5beta-cholestan-3-one synonym: "5beta-cholestan-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,26-dihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:48834 name: 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one synonym: "5beta-cholestan-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7,12,26-Tohco" RELATED [ChemIDplus:] synonym: "7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5624655 "Beilstein Registry Number" xref: ChemIDplus:78094-12-9 "CAS Registry Number" is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:48887 [Term] id: CHEBI:50106 name: 5beta-scymnol synonym: "(24R)-5beta-cholestane-3alpha,7alpha,12alpha,24,26,27-hexol" EXACT IUPAC_NAME [IUPAC:] synonym: "Scymnol" RELATED [ChemIDplus:] synonym: "C27H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CC[C@@H](C)C(CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52O4/c1-6-19(16-30)17(2)7-8-18(3)22-9-10-23-27-24(15-26(33)29(22,23)5)28(4)12-11-21(31)13-20(28)14-25(27)32/h17-27,30-33H,6-16H2,1-5H3/t17-,18-,19?,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5451487 "Beilstein Registry Number" xref: ChemIDplus:6785-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C16260 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35517 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36852 is_a: CHEBI:37914 [Term] id: CHEBI:50107 name: 5beta-scymnol sulfate synonym: "(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Scymnol sulfate" EXACT [KEGG COMPOUND:] synonym: "C27H48O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)C3C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1/f/h33H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16261 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50106 is_a: CHEBI:16158 [Term] id: CHEBI:23178 name: cholest-7-ene synonym: "cholest-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:28810 name: cholest-5-ene alt_id: CHEBI:2045 alt_id: CHEBI:23174 alt_id: CHEBI:23175 synonym: "cholest-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Cholestene" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-ene" EXACT [KEGG COMPOUND:] synonym: "C27H46" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3209687 "Beilstein Registry Number" xref: NIST Chemistry WebBook:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:570-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C05416 "KEGG COMPOUND" xref: ChemIDplus:570-74-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:28940 name: calciol alt_id: CHEBI:46283 alt_id: CHEBI:23170 alt_id: CHEBI:10008 synonym: "(+)-vitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "CC" RELATED [ChemIDplus:] synonym: "Vitamin D3" RELATED [LIPID MAPS:] synonym: "activated 7-dehydrocholesterol" RELATED [ChemIDplus:] synonym: "calciol" EXACT [JCBN:] synonym: "colecalciferol" RELATED [ChemIDplus:] synonym: "oleovitamin D3" RELATED [NIST Chemistry WebBook:] synonym: "vitamin D3" RELATED [ChEBI:] synonym: "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL" RELATED [MSDchem:] synonym: "Cholecalciferol" RELATED [KEGG COMPOUND:] synonym: "Vitamin D3" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1267613 "Gmelin Registry Number" xref: Beilstein:2339331 "Beilstein Registry Number" xref: ChemIDplus:67-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:67-97-0 "CAS Registry Number" xref: LIPID MAPS:LMST03020001 "LIPID MAPS instance" xref: MSDchem:VD3 "MSDchem" xref: KEGG COMPOUND:67-97-0 "CAS Registry Number" xref: KEGG COMPOUND:C05443 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:36818 is_a: CHEBI:36853 is_a: CHEBI:27300 [Term] id: CHEBI:47042 name: hydroxycalciols synonym: "hydroxycalciol" RELATED [ChEBI:] synonym: "hydroxycholecalciferol" RELATED [ChEBI:] synonym: "hydroxycholecalciferols" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:28940 is_a: CHEBI:36853 [Term] id: CHEBI:17933 name: calcidiol alt_id: CHEBI:19815 alt_id: CHEBI:3304 alt_id: CHEBI:13931 alt_id: CHEBI:46387 synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [ChemIDplus:] synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" RELATED [MSDchem:] synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" RELATED [JCBN:] synonym: "25(OH)D3" RELATED [ChEBI:] synonym: "25-hydroxycholecalciferol" RELATED [JCBN:] synonym: "25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "25-Hydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "Calcidiol" EXACT [KEGG COMPOUND:] synonym: "Calcifediol" RELATED [KEGG COMPOUND:] synonym: "Calcifediol anhydrous" RELATED [KEGG COMPOUND:] synonym: "calcidiol" EXACT [IntEnz:] synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" RELATED [MSDchem:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19356-17-3 "CAS Registry Number" xref: Beilstein:4270041 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020246 "LIPID MAPS instance" xref: KEGG COMPOUND:19356-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C01561 "KEGG COMPOUND" xref: MSDchem:VDY "MSDchem" is_a: CHEBI:47042 [Term] id: CHEBI:28818 name: (24R)-24,25-dihydroxycalciol alt_id: CHEBI:9072 alt_id: CHEBI:19806 alt_id: CHEBI:47128 synonym: "secalciferol" RELATED [IntEnz:] synonym: "24(R),25-Dihydroxyvitamin D3" RELATED [KEGG COMPOUND:] synonym: "Secalciferol" RELATED [KEGG COMPOUND:] synonym: "(24R)-24,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "(24R)-24,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "24R,25(OH)2D3" RELATED [ChEBI:] synonym: "24R,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "24R,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:55721-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C07712 "KEGG COMPOUND" xref: Beilstein:4567039 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020273 "LIPID MAPS instance" is_a: CHEBI:36818 is_a: CHEBI:36853 is_a: CHEBI:47042 [Term] id: CHEBI:17823 name: calcitriol alt_id: CHEBI:13932 alt_id: CHEBI:19209 alt_id: CHEBI:3307 alt_id: CHEBI:46435 synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [ChemIDplus:] synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" RELATED [MSDchem:] synonym: "(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" RELATED [JCBN:] synonym: "1,25-DHCC" RELATED [ChemIDplus:] synonym: "1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "1alpha,25-dihydroxycholecalciferol" RELATED [JCBN:] synonym: "1alpha,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "calcitriol" EXACT [IntEnz:] synonym: "Calcitriol" EXACT [KEGG COMPOUND:] synonym: "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" RELATED [MSDchem:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2227647 "Beilstein Registry Number" xref: ChemIDplus:32222-06-3 "CAS Registry Number" xref: LIPID MAPS:LMST03020258 "LIPID MAPS instance" xref: KEGG COMPOUND:32222-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C01673 "KEGG COMPOUND" xref: MSDchem:VDX "MSDchem" is_a: CHEBI:47042 [Term] id: CHEBI:47837 name: calcitriol 26,23-lactone synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one" RELATED [IUPAC:] synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trieno-26,23-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,25-dihydroxycholecalciferol 26,23-lactone" RELATED [ChEBI:] synonym: "1alpha,25-dihydroxyvitamin D3 26,23-lactone" RELATED [ChEBI:] synonym: "C27H40O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC4CC(C)(O)C(=O)O4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21?,22-,23+,24+,26-,27?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26766 relationship: has_functional_parent CHEBI:17823 [Term] id: CHEBI:47214 name: (23S)-23,25-dihydroxycalciol synonym: "(23S)-23,25-dihydroxycholecalciferol" RELATED [LIPID MAPS:] synonym: "(23S)-23,25-dihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25(OH)2D3" RELATED [ChEBI:] synonym: "23S,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "23S,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)C[C@H](O)CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6772199 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020272 "LIPID MAPS instance" is_a: CHEBI:47042 [Term] id: CHEBI:47799 name: calcitetrol synonym: "(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha,24R,25(OH)3D3" RELATED [ChEBI:] synonym: "1alpha,24R,25-trihydroxycholecalciferol" RELATED [ChEBI:] synonym: "1alpha,24R,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC[C@@H](O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:47042 [Term] id: CHEBI:47803 name: (23S)-23,25,26-trihydroxycalciol synonym: "(23S)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25,26(OH)3D3" RELATED [ChEBI:] synonym: "23S,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)C[C@H](O)CC(C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:47042 [Term] id: CHEBI:47834 name: (23S,25R)-23,25,26-trihydroxycalciol synonym: "(23S,25R)-23,25,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "(23S,25R)-23,25,26-trihydroxyvitamin D3" RELATED [LIPID MAPS:] synonym: "(3S,5Z,7E,23S,25R)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "23S,25R,26(OH)3D3" RELATED [ChEBI:] synonym: "23S,25R,26-trihydroxycholecalciferol" RELATED [IUPAC:] synonym: "23S,25R,26-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4578956 "Beilstein Registry Number" xref: LIPID MAPS:LMST03020299 "LIPID MAPS instance" is_a: CHEBI:47803 [Term] id: CHEBI:47805 name: 25-hydroxy-24-oxocalciol synonym: "(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Keto-25-hydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "24-oxo-25(OH)D3" RELATED [ChEBI:] synonym: "24-oxo-25-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "24-oxocalcidiol" RELATED [ChEBI:] synonym: "25-Hydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "25-Hydroxy-24-oxovitamin D3" RELATED [ChemIDplus:] synonym: "25-hydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "C27H42O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5628504 "Beilstein Registry Number" xref: ChemIDplus:74886-61-6 "CAS Registry Number" xref: LIPID MAPS:LMST03020164 "LIPID MAPS instance" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47812 name: (1S)-1,25-dihydroxy-24-oxocalciol synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,25-Dihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "1,25-Dihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "1alpha,25-dihydroxy-24-oxocholecalciferol" RELATED [LIPID MAPS:] synonym: "1alpha,25-dihydroxy-24-oxovitamin D3" RELATED [LIPID MAPS:] synonym: "24-Kdhvd3" RELATED [ChemIDplus:] synonym: "24-Keto-1,25-dihydroxyvitamin D3" RELATED [ChemIDplus:] synonym: "24-oxo-1alpha,25(OH)2D3" RELATED [ChEBI:] synonym: "24-oxo-1alpha,25-dihydroxycholecalciferol" RELATED [ChEBI:] synonym: "24-oxo-1alpha,25-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "C27H42O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CCC(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6005336 "Beilstein Registry Number" xref: ChemIDplus:76338-50-6 "CAS Registry Number" xref: LIPID MAPS:LMST03020186 "LIPID MAPS instance" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47813 name: (1S)-1,23,25-trihydroxy-24-oxocalciol synonym: "1,23,25-Tov" RELATED [ChemIDplus:] synonym: "1,23,25-Trihydroxy-24-oxo-vitamin D3" RELATED [ChemIDplus:] synonym: "1,23,25-Trihydroxy-24-oxocholecalciferol" RELATED [ChemIDplus:] synonym: "23-hydroxy-24-oxocalcitriol" RELATED [ChEBI:] synonym: "24-oxo-1alpha,23,25(OH)3D3" RELATED [ChEBI:] synonym: "24-oxo-1alpha,23,25-trihydroxyvitamin D3" RELATED [ChEBI:] synonym: "24-oxo-23-hydroxycalcitriol" RELATED [ChEBI:] synonym: "C27H42O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC(O)C(=O)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6011886 "Beilstein Registry Number" xref: ChemIDplus:87147-48-6 "CAS Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47818 name: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol synonym: "(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChemIDplus:] synonym: "1,23-Dtnv-D3" RELATED [ChemIDplus:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol" RELATED [LIPID MAPS:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [LIPID MAPS:] synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-1,23(OH)2D3" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3" RELATED [ChEBI:] synonym: "tetranor 1alpha,23(OH)2D3" RELATED [ChEBI:] synonym: "C23H36O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5827948 "Beilstein Registry Number" xref: ChemIDplus:97903-37-2 "CAS Registry Number" xref: LIPID MAPS:LMST03020020 "LIPID MAPS instance" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47820 name: (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al" EXACT IUPAC_NAME [IUPAC:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol" RELATED [ChEBI:] synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3" RELATED [ChEBI:] synonym: "tetranor-23-oxo-1alpha(OH)D3" RELATED [ChEBI:] synonym: "C23H34O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8806414 "Beilstein Registry Number" is_a: CHEBI:47042 is_a: CHEBI:47806 [Term] id: CHEBI:47824 name: (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol synonym: "(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol" RELATED [ChEBI:] synonym: "(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "25,26,27-trinor-23-ene-1alpha(OH)D3" RELATED [ChEBI:] synonym: "25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3" RELATED [ChEBI:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10493197 "Beilstein Registry Number" is_a: CHEBI:47042 [Term] id: CHEBI:47828 name: calcitroic acid synonym: "(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid" RELATED [LIPID MAPS:] synonym: "1alpha-Hydroxy-23-carboxytetranorvitamin D" RELATED [ChemIDplus:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1/f/h26H" RELATED InChI [ChEBI:] xref: Beilstein:4552044 "Beilstein Registry Number" xref: ChemIDplus:71204-89-2 "CAS Registry Number" xref: LIPID MAPS:LMST03020013 "LIPID MAPS instance" is_a: CHEBI:47042 [Term] id: CHEBI:47806 name: oxocalciols synonym: "oxocalciol" RELATED [ChEBI:] synonym: "oxocholecalciferol" RELATED [ChEBI:] synonym: "oxocholecalciferols" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:28940 is_a: CHEBI:47836 [Term] id: CHEBI:28432 name: 4alpha-methylcholest-8-en-3beta-ol alt_id: CHEBI:20488 alt_id: CHEBI:1948 synonym: "4alpha-methylcholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methylcholesta-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)C4CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05110 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:35348 [Term] id: CHEBI:17759 name: cholesta-5,7-dien-3beta-ol alt_id: CHEBI:3658 alt_id: CHEBI:13981 alt_id: CHEBI:23181 synonym: "(3beta)-cholesta-5,7-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-cholestadien-3-beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "5,7-cholestadien-3beta-ol" RELATED [ChemIDplus:] synonym: "cholesta-5,7-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "Cholesta-5,7-dien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Provitamin D3" RELATED [KEGG COMPOUND:] synonym: "cholesta-5,7-dien-3beta-ol" EXACT [IntEnz:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2224615 "Beilstein Registry Number" xref: NIST Chemistry WebBook:434-16-2 "CAS Registry Number" xref: Gmelin:893079 "Gmelin Registry Number" xref: KEGG COMPOUND:434-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C01164 "KEGG COMPOUND" xref: ChemIDplus:434-16-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:35348 [Term] id: CHEBI:34633 name: cholesta-5,7-dien-3beta-ol benzoate synonym: "3beta-benzoyloxycholesta-5,7-diene" RELATED [ChemIDplus:] synonym: "7-Dehydrocholesterol benzoate" RELATED [KEGG COMPOUND:] synonym: "7-dehydrocholesteryl benzoate" RELATED [ChemIDplus:] synonym: "Delta(5,7)-cholesteryl benzoate" RELATED [ChemIDplus:] synonym: "Cholesta-5,7-dien-3beta-ol benzoate" EXACT [KEGG COMPOUND:] synonym: "cholesta-5,7-dien-3beta-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c5ccccc5)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1182-06-5 "CAS Registry Number" xref: KEGG COMPOUND:1182-06-5 "CAS Registry Number" xref: Beilstein:3227137 "Beilstein Registry Number" xref: KEGG COMPOUND:C14673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17759 is_a: CHEBI:36054 [Term] id: CHEBI:28477 name: 7alpha,12alpha-dihydroxycholest-4-en-3-one alt_id: CHEBI:20797 alt_id: CHEBI:2289 synonym: "4-cholesten-7alpha,12alpha-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-Dihydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05457 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:47788 is_a: CHEBI:36843 is_a: CHEBI:36846 [Term] id: CHEBI:17899 name: 7alpha-hydroxycholest-4-en-3-one alt_id: CHEBI:20800 alt_id: CHEBI:12262 alt_id: CHEBI:2292 synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-Hydroxy-4-cholesten-3-one" RELATED [ChemIDplus:] synonym: "Cholest-4-en-7alpha-ol-3-one" RELATED [ChemIDplus:] synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT [IntEnz:] synonym: "7alpha-Hydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "C27H44O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3862-25-7 "CAS Registry Number" xref: KEGG COMPOUND:C05455 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:36843 is_a: CHEBI:47788 [Term] id: CHEBI:16175 name: cholest-4-en-3-one alt_id: CHEBI:13979 alt_id: CHEBI:23171 alt_id: CHEBI:3657 synonym: "cholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-4-en-3-one" EXACT [IntEnz:] synonym: "4-cholesten-3-one" RELATED [ChEBI:] synonym: "4-Cholesten-3-one" RELATED [KEGG COMPOUND:] synonym: "Cholest-4-en-3-one" EXACT [KEGG COMPOUND:] synonym: "Cholestenone" RELATED [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:601-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C00599 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:47788 [Term] id: CHEBI:16113 name: cholesterol alt_id: CHEBI:13982 alt_id: CHEBI:41564 alt_id: CHEBI:3659 alt_id: CHEBI:23204 synonym: "Cholesterin" RELATED [NIST Chemistry WebBook:] synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesterol" EXACT [IntEnz:] synonym: "CHOLESTEROL" EXACT [MSDchem:] synonym: "Cholest-5-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cholesterol" EXACT [KEGG COMPOUND:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2060565 "Beilstein Registry Number" xref: Gmelin:550297 "Gmelin Registry Number" xref: ChemIDplus:57-88-5 "CAS Registry Number" xref: NIST Chemistry WebBook:57-88-5 "CAS Registry Number" xref: MSDchem:CLR "MSDchem" xref: KEGG COMPOUND:57-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C00187 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010001 "LIPID MAPS instance" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:41321 name: cholesterol sulfate alt_id: CHEBI:41316 alt_id: CHEBI:35377 synonym: "CHOLEST-5-EN-3-YL HYDROGEN SULFATE" RELATED [MSDchem:] synonym: "cholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cholesterol sulfate" EXACT [ChemIDplus:] synonym: "cholesteryl sulfate" RELATED [ChemIDplus:] synonym: "C27H46O4S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: MSDchem:C3S "MSDchem" xref: ChemIDplus:1256-86-6 "CAS Registry Number" xref: Beilstein:3225885 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:16158 [Term] id: CHEBI:17703 name: 26-hydroxycholesterol alt_id: CHEBI:11665 alt_id: CHEBI:19816 alt_id: CHEBI:1311 synonym: "cholest-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "27-hydroxycholesterol" RELATED [IntEnz:] synonym: "27-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4708620 "Beilstein Registry Number" xref: ChemIDplus:20380-11-4 "CAS Registry Number" xref: KEGG COMPOUND:C06340 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36852 [Term] id: CHEBI:35419 name: 26-hydroxycholesterol 3-sulfate synonym: "26-hydroxycholest-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h29H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17703 is_a: CHEBI:16158 [Term] id: CHEBI:18431 name: 7alpha,26-dihydroxycholesterol alt_id: CHEBI:20798 alt_id: CHEBI:2284 alt_id: CHEBI:12261 synonym: "Cholest-5-ene-3beta,7alpha,26-triol" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,27-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-alpha,27-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "7alpha,27-dihydroxycholesterol" RELATED [IntEnz:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15611 "KEGG COMPOUND" xref: Beilstein:6374535 "Beilstein Registry Number" xref: KEGG COMPOUND:C06341 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36852 is_a: CHEBI:36843 [Term] id: CHEBI:17500 name: 7alpha-hydroxycholesterol alt_id: CHEBI:12263 alt_id: CHEBI:2293 alt_id: CHEBI:20801 alt_id: CHEBI:13980 synonym: "7alpha-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "cholest-5-ene-3beta,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxycholesterol" EXACT [IntEnz:] synonym: "7alpha-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha-diol" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:566-26-7 "CAS Registry Number" xref: LIPID MAPS:LMST01010013 "LIPID MAPS instance" xref: KEGG COMPOUND:C03594 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36843 [Term] id: CHEBI:42989 name: 7beta-hydroxycholesterol alt_id: CHEBI:35351 alt_id: CHEBI:42983 synonym: "(3beta,7beta)-cholest-5-ene-3,7-diol" RELATED [ChemIDplus:] synonym: "7beta-hydroxycholesterol" EXACT [ChemIDplus:] synonym: "cholest-5-ene-3beta,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-HYDROXYCHOLESTEROL" RELATED [MSDchem:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3218479 "Beilstein Registry Number" xref: ChemIDplus:566-27-8 "CAS Registry Number" xref: MSDchem:HCR "MSDchem" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35349 [Term] id: CHEBI:19812 name: 24-methylenecholesterol synonym: "24-methylencholesterol" RELATED [NIST Chemistry WebBook:] synonym: "24-methylene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "Chalinasterol" RELATED [ChemIDplus:] synonym: "Ostreasterol" RELATED [ChemIDplus:] synonym: "ergosta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2339271 "Beilstein Registry Number" xref: ChemIDplus:474-63-5 "CAS Registry Number" xref: NIST Chemistry WebBook:474-63-5 "CAS Registry Number" xref: LIPID MAPS:LMST01030099 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16113 [Term] id: CHEBI:34310 name: (24S)-24-hydroxycholesterol synonym: "(24S)-24-hydroxycholesterol" EXACT [IntEnz:] synonym: "(24S)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24S)-24-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "24-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "24S-hydroxy-cholesterol" RELATED [LIPID MAPS:] synonym: "Cerebrosterol" RELATED [KEGG COMPOUND:] synonym: "Cholest-5-ene-3,24-diol" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:474-73-7 "CAS Registry Number" xref: KEGG COMPOUND:474-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C13550 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010019 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36865 [Term] id: CHEBI:42977 name: 25-hydroxycholesterol alt_id: CHEBI:37616 alt_id: CHEBI:42972 synonym: "25-Hydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "5-Cholestene-3beta,25-diol" RELATED [ChemIDplus:] synonym: "Cholest-5-ene-3beta,25-diol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,25-diol" RELATED [IntEnz:] synonym: "cholest-5-ene-3beta,25-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:2140-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C15519 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36864 [Term] id: CHEBI:1301 name: (22S)-22-hydroxycholesterol synonym: "(22S)-cholest-5-ene-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,22S)-Cholest-5-ene-3,22-diol" RELATED [ChemIDplus:] synonym: "22beta-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:22348-64-7 "CAS Registry Number" xref: KEGG COMPOUND:22348-64-7 "CAS Registry Number" xref: KEGG COMPOUND:C05502 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36863 [Term] id: CHEBI:1296 name: 20-hydroxycholesterol synonym: "(20S)-20-Hydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha-Hydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4([H])[C@@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:516-72-3 "CAS Registry Number" xref: KEGG COMPOUND:516-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C05500 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36854 [Term] id: CHEBI:37623 name: 7alpha,25-dihydroxycholesterol synonym: "7alpha,25-Dihydroxycholesterol" EXACT [KEGG COMPOUND:] synonym: "Cholest-5-ene-3beta,7alpha,25-triol" RELATED [KEGG COMPOUND:] synonym: "cholest-5-ene-3beta,7alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "cholest-5-ene-3beta,7alpha,25-triol" RELATED [IntEnz:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15520 "KEGG COMPOUND" is_a: CHEBI:36843 relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36864 [Term] id: CHEBI:37640 name: (24S)-7alpha,24-dihydroxycholesterol synonym: "(24S)-cholest-5-ene-3beta,7alpha,24-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24S)-Cholest-5-ene-3beta,7alpha,24-triol" RELATED [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15518 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:36843 is_a: CHEBI:36865 [Term] id: CHEBI:17002 name: cholesterol esters alt_id: CHEBI:13983 alt_id: CHEBI:23205 alt_id: CHEBI:3660 synonym: "cholesterol ester" RELATED [IntEnz:] synonym: "Cholesterol ester" RELATED [KEGG COMPOUND:] synonym: "C28H45O2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02530 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35915 [Term] id: CHEBI:46900 name: cholesteryl octadec-9-enoate synonym: "(3beta)-cholest-5-en-3-yl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H78O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]3([H])[C@]2([H])CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5464973 "Beilstein Registry Number" is_a: CHEBI:17002 [Term] id: CHEBI:46903 name: cholesteryl octadeca-9,12-dienoate synonym: "(3beta)-cholest-5-en-3-yl octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C45H76O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]3([H])[C@]2([H])CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5784793 "Beilstein Registry Number" is_a: CHEBI:17002 [Term] id: CHEBI:3663 name: cholesteryl palmitate synonym: "(3beta)-cholest-5-en-3-ol hexadecanoate" RELATED [NIST Chemistry WebBook:] synonym: "(3beta)-cholest-5-en-3-yl hexadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cholesteryl palmitate" EXACT [KEGG COMPOUND:] synonym: "cholesterol palmitate" RELATED [NIST Chemistry WebBook:] synonym: "cholesteryl hexadecanoate" RELATED [ChemIDplus:] synonym: "hexadecanoic acid, cholesteryl ester" RELATED [ChemIDplus:] synonym: "C43H76O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2342867 "Beilstein Registry Number" xref: ChemIDplus:601-34-3 "CAS Registry Number" xref: KEGG COMPOUND:601-34-3 "CAS Registry Number" xref: NIST Chemistry WebBook:601-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C11251 "KEGG COMPOUND" is_a: CHEBI:17002 [Term] id: CHEBI:783 name: (20R)-17alpha,20-dihydroxycholesterol synonym: "(20R)-cholest-5-ene-3beta,17alpha,20-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20alpha-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@](C)(O)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3086333 "Beilstein Registry Number" xref: KEGG COMPOUND:C05499 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16113 is_a: CHEBI:35342 is_a: CHEBI:36854 [Term] id: CHEBI:17737 name: desmosterol alt_id: CHEBI:23646 alt_id: CHEBI:14130 alt_id: CHEBI:4451 synonym: "3beta-cholesta-5,24-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "desmosterol" EXACT [IntEnz:] synonym: "24-Dehydrocholesterol" RELATED [KEGG COMPOUND:] synonym: "Cholesta-5,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Desmosterol" EXACT [KEGG COMPOUND:] synonym: "C27H44O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:313-04-2 "CAS Registry Number" xref: LIPID MAPS:LMST01010016 "LIPID MAPS instance" xref: ChemIDplus:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:313-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01802 "KEGG COMPOUND" is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:27910 name: 7-dehydrodesmosterol alt_id: CHEBI:20788 alt_id: CHEBI:2257 synonym: "(3beta)-cholesta-5,7,24-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-dehydroprovitamin D3" RELATED [ChemIDplus:] synonym: "cholesta-5,7,24-trien-3beta-ol" RELATED [ChemIDplus:] synonym: "7-Dehydrodesmosterol" EXACT [KEGG COMPOUND:] synonym: "C27H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2569831 "Beilstein Registry Number" xref: ChemIDplus:1715-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C05107 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17737 [Term] id: CHEBI:48701 name: 7alpha,24-dihydroxycholest-4-en-3-one synonym: "4-cholesten-7alpha,24-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,24-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36865 relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:47788 is_a: CHEBI:48887 [Term] id: CHEBI:48714 name: 7alpha,12alpha,24-trihydroxycholest-4-en-3-one synonym: "4-cholesten-7alpha,12alpha,24-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,24-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:48887 [Term] id: CHEBI:48825 name: 7alpha,26-dihydroxycholest-4-en-3-one synonym: "4-cholesten-7alpha,26-diol-3-one" RELATED [ChEBI:] synonym: "7alpha,26-dihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6347657 "Beilstein Registry Number" is_a: CHEBI:36843 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:48887 [Term] id: CHEBI:48833 name: 7alpha,12alpha,26-trihydroxycholest-4-en-3-one synonym: "4-cholesten-7alpha,12alpha,26-triol-3-one" RELATED [ChEBI:] synonym: "7alpha,12alpha,26-trihydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36852 is_a: CHEBI:47788 relationship: has_parent_hydride CHEBI:35516 is_a: CHEBI:48887 [Term] id: CHEBI:1294 name: (20R,22R)-20,22-dihydroxycholesterol synonym: "(20R,22R)-20,22-Dihydroxycholesterol" EXACT [ChemIDplus:] synonym: "(22R)-cholest-5-ene-3beta,20,22-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R)-20alpha,22-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "20,22-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha,22R-Dihydroxycholesterol" RELATED [ChemIDplus:] synonym: "20alpha,22beta-Dihydroxycholesterol" RELATED [KEGG COMPOUND:] synonym: "C27H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4([H])[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2339391 "Beilstein Registry Number" xref: ChemIDplus:596-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C05501 "KEGG COMPOUND" is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:35348 relationship: has_parent_hydride CHEBI:35516 [Term] id: CHEBI:35518 name: campestane synonym: "campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20640 name: 5alpha-campestane synonym: "(24R)-5alpha-ergostane" RELATED [IUPAC:] synonym: "5alpha-campestane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6793089 "Beilstein Registry Number" is_a: CHEBI:35518 [Term] id: CHEBI:36799 name: campestanol alt_id: CHEBI:20641 alt_id: CHEBI:22992 synonym: "(24R)-5alpha-ergostan-3beta-ol" RELATED [IUPAC:] synonym: "5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3209563 "Beilstein Registry Number" xref: ChemIDplus:474-60-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:35348 [Term] id: CHEBI:20747 name: 6-oxocampestanol synonym: "(24R)-3beta-hydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "6-oxo-5alpha-campestan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7415873 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030133 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36799 is_a: CHEBI:36883 [Term] id: CHEBI:20761 name: 6alpha-hydroxycampestanol synonym: "(24R)-5alpha-ergostane-3beta,6alpha-diol" RELATED [IUPAC:] synonym: "5alpha-campestane-3beta,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7414103 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030134 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:36799 [Term] id: CHEBI:18533 name: 5alpha-campestan-3-one synonym: "(24R)-24-methyl-5alpha-cholestan-3-one" RELATED [ChEBI:] synonym: "(24R)-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Campestan-3-one" RELATED [LIPID MAPS:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10732169 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030123 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:20640 is_a: CHEBI:47788 [Term] id: CHEBI:20662 name: 5beta-campestane synonym: "(24R)-5beta-ergostane" RELATED [IUPAC:] synonym: "5beta-campestane" EXACT [IUPAC:] synonym: "C28H50" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6793090 "Beilstein Registry Number" is_a: CHEBI:35518 [Term] id: CHEBI:18535 name: campest-4-en-3beta-ol synonym: "(24R)-ergost-4-en-3beta-ol" RELATED [IUPAC:] synonym: "campest-4-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H48O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:35348 [Term] id: CHEBI:18534 name: campest-4-en-3-one synonym: "(24R)-ergost-4-en-3-one" RELATED [IUPAC:] synonym: "campest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMST01030122 "LIPID MAPS instance" relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:47788 [Term] id: CHEBI:28623 name: campesterol alt_id: CHEBI:22994 alt_id: CHEBI:3342 synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC:] synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Campesterol" EXACT [KEGG COMPOUND:] synonym: "C28H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMST01030097 "LIPID MAPS instance" xref: KEGG COMPOUND:474-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C01789 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35518 is_a: CHEBI:26125 is_a: CHEBI:35348 [Term] id: CHEBI:8386 name: pregnane synonym: "pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3([H])CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@]([H])(CC)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16u,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:481-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C01523 "KEGG COMPOUND" is_a: CHEBI:35508 [Term] id: CHEBI:20656 name: 5alpha-pregnane synonym: "5alpha-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "allopregnane" RELATED [ChemIDplus:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@]([H])(CC)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2502007 "Beilstein Registry Number" xref: ChemIDplus:641-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:641-85-0 "CAS Registry Number" is_a: CHEBI:8386 [Term] id: CHEBI:28952 name: 5alpha-pregnane-3,20-dione alt_id: CHEBI:20657 alt_id: CHEBI:12175 alt_id: CHEBI:2144 synonym: "3,20-allopregnanedione" RELATED [ChemIDplus:] synonym: "3,20-dioxo-5alpha-pregnane" RELATED [ChemIDplus:] synonym: "5-alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5alpha-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5alpha-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-pregnan-3,20-dione" RELATED [IntEnz:] synonym: "5alpha-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:566-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C03681 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20656 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:50170 name: 3-hydroxy-5alpha-pregnan-20-one synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4785658 "Beilstein Registry Number" is_a: CHEBI:50168 relationship: has_parent_hydride CHEBI:20656 [Term] id: CHEBI:50169 name: 3alpha-hydroxy-5alpha-pregnan-20-one alt_id: CHEBI:32924 alt_id: CHEBI:34347 synonym: "(3alpha,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "allopregnan-3alpha-ol-20-one" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3211363 "Beilstein Registry Number" xref: ChemIDplus:516-54-1 "CAS Registry Number" xref: NIST Chemistry WebBook:516-54-1 "CAS Registry Number" xref: KEGG COMPOUND:516-54-1 "CAS Registry Number" is_a: CHEBI:50170 [Term] id: CHEBI:11909 name: 3beta-hydroxy-5alpha-pregnan-20-one synonym: "(3beta,5alpha)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5alpha-pregnane-20-one" RELATED [IntEnz:] synonym: "3beta-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-pregnan-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "allopregnan-3beta-ol-20-one" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2219963 "Beilstein Registry Number" xref: ChemIDplus:516-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:516-55-2 "CAS Registry Number" is_a: CHEBI:50170 [Term] id: CHEBI:20674 name: 5beta-pregnane synonym: "5beta-pregnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@]([H])(CC)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2502008 "Beilstein Registry Number" is_a: CHEBI:8386 [Term] id: CHEBI:30154 name: 5beta-pregnane-3,20-dione alt_id: CHEBI:41572 alt_id: CHEBI:12180 alt_id: CHEBI:2151 synonym: "3,20-pregnanedione" RELATED [ChemIDplus:] synonym: "5beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "5beta-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(5BETA)-PREGNANE-3,20-DIONE" RELATED [MSDchem:] synonym: "5beta-pregnan-3,20-dione" RELATED [IntEnz:] synonym: "5beta-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:128-23-4 "CAS Registry Number" xref: MSDchem:CI2 "MSDchem" xref: KEGG COMPOUND:128-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C05479 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20674 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:28320 name: tetrahydrocortisol alt_id: CHEBI:9900 alt_id: CHEBI:27249 synonym: "3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "5beta-Tetrahydrocortisol" RELATED [ChemIDplus:] synonym: "Tetrahydrohydrocortisone" RELATED [ChEBI:] synonym: "5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one" RELATED [KEGG COMPOUND:] synonym: "Urocortisol" RELATED [KEGG COMPOUND:] synonym: "C21H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2628640 "Beilstein Registry Number" xref: ChemIDplus:53-02-1 "CAS Registry Number" xref: LIPID MAPS:LMST02030099 "LIPID MAPS instance" xref: KEGG COMPOUND:53-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C05472 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20674 is_a: CHEBI:36835 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:36885 is_a: CHEBI:24261 [Term] id: CHEBI:50171 name: 3-hydroxy-5beta-pregnan-20-one synonym: "3-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CCC(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4785659 "Beilstein Registry Number" is_a: CHEBI:50168 relationship: has_parent_hydride CHEBI:20674 [Term] id: CHEBI:1712 name: 3alpha-hydroxy-5beta-pregnan-20-one synonym: "(3alpha,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "eltanolona" RELATED INN [ChemIDplus:] synonym: "eltanolone" RELATED INN [ChemIDplus:] synonym: "eltanolonum" RELATED INN [ChemIDplus:] synonym: "pregnan-3alpha-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "pregnanolone" RELATED [ChemIDplus:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:128-20-1 "CAS Registry Number" xref: NIST Chemistry WebBook:128-20-1 "CAS Registry Number" xref: Beilstein:3211364 "Beilstein Registry Number" xref: KEGG COMPOUND:C05480 "KEGG COMPOUND" is_a: CHEBI:50171 is_a: CHEBI:36835 is_a: CHEBI:38877 is_a: CHEBI:35717 [Term] id: CHEBI:16229 name: 3beta-hydroxy-5beta-pregnan-20-one alt_id: CHEBI:1721 alt_id: CHEBI:11910 synonym: "(3beta,5beta)-3-hydroxypregnan-20-one" RELATED [NIST Chemistry WebBook:] synonym: "3beta-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-5beta-tetrahydroprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "epipregnanolone" RELATED [NIST Chemistry WebBook:] synonym: "3beta-Hydroxy-5beta-pregnane-20-one" RELATED [KEGG COMPOUND:] synonym: "3beta-hydroxy-5beta-pregnane-20-one" RELATED [IntEnz:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])C(C)=O)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:128-21-2 "CAS Registry Number" xref: NIST Chemistry WebBook:128-21-2 "CAS Registry Number" xref: Beilstein:3035289 "Beilstein Registry Number" xref: KEGG COMPOUND:C11825 "KEGG COMPOUND" is_a: CHEBI:50171 is_a: CHEBI:36836 [Term] id: CHEBI:17650 name: cortisol alt_id: CHEBI:3893 alt_id: CHEBI:24633 alt_id: CHEBI:14023 synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta-hydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Cortisol" EXACT [KEGG COMPOUND:] synonym: "Hydrocortisone" RELATED [KEGG COMPOUND:] synonym: "Kendall's compound F" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance M" RELATED [KEGG COMPOUND:] synonym: "cortisol" EXACT [IntEnz:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1354819 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-23-7 "CAS Registry Number" xref: KEGG COMPOUND:50-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C00735 "KEGG COMPOUND" xref: ChemIDplus:50-23-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35344 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:24261 [Term] id: CHEBI:23396 name: cortisol esters relationship: has_functional_parent CHEBI:17650 [Term] id: CHEBI:16473 name: cortisol 21-sulfate alt_id: CHEBI:3895 alt_id: CHEBI:23395 alt_id: CHEBI:14025 synonym: "(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate" RELATED [ChemIDplus:] synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Cortisol-21-sulfate" RELATED [ChemIDplus:] synonym: "Cortisol 21-sulfate" EXACT [KEGG COMPOUND:] synonym: "cortisol 21-sulfate" EXACT [IntEnz:] synonym: "C21H30O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02822 "KEGG COMPOUND" xref: ChemIDplus:1253-43-6 "CAS Registry Number" is_a: CHEBI:16158 is_a: CHEBI:23396 [Term] id: CHEBI:17609 name: cortisol 21-acetate alt_id: CHEBI:23394 alt_id: CHEBI:14024 alt_id: CHEBI:3894 synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "cortisol 21-acetate" EXACT [IntEnz:] synonym: "Cortell" RELATED [KEGG COMPOUND:] synonym: "Cortisol 21-acetate" EXACT [KEGG COMPOUND:] synonym: "Hydrocortisone acetate" RELATED [KEGG COMPOUND:] synonym: "C23H32O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:50-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C02821 "KEGG COMPOUND" is_a: CHEBI:23396 [Term] id: CHEBI:5781 name: cortisol sodium phosphate is_a: CHEBI:23396 is_a: CHEBI:36944 [Term] id: CHEBI:23618 name: deoxycortisols relationship: has_functional_parent CHEBI:17650 [Term] id: CHEBI:28324 name: 11-deoxycortisol alt_id: CHEBI:19124 alt_id: CHEBI:714 synonym: "11-desoxy-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "17,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "cortodoxone" RELATED [ChemIDplus:] synonym: "11-Deoxycortisol" EXACT [KEGG COMPOUND:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2511358 "Beilstein Registry Number" xref: KEGG DRUG:D03595 "KEGG DRUG" xref: ChemIDplus:152-58-9 "CAS Registry Number" xref: KEGG COMPOUND:152-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C05488 "KEGG COMPOUND" is_a: CHEBI:23618 [Term] id: CHEBI:28697 name: 21-deoxycortisol alt_id: CHEBI:1297 alt_id: CHEBI:19801 is_a: CHEBI:23618 [Term] id: CHEBI:16962 name: cortisone alt_id: CHEBI:23397 alt_id: CHEBI:3896 alt_id: CHEBI:14026 synonym: "11-dehydro-17-hydroxycorticosterone" RELATED [ChemIDplus:] synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxy-11-dehydrocorticosterone" RELATED [ChemIDplus:] synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" RELATED [ChEBI:] synonym: "Cortison" RELATED [NIST Chemistry WebBook:] synonym: "Kortison" RELATED [ChEBI:] synonym: "Wintersteiner's compound F" RELATED [ChemIDplus:] synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" RELATED [NIST Chemistry WebBook:] synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "Cortisone" EXACT [KEGG COMPOUND:] synonym: "Kendall's compound E" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance Fa" RELATED [KEGG COMPOUND:] synonym: "cortisone" EXACT [IntEnz:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1356062 "Beilstein Registry Number" xref: NIST Chemistry WebBook:53-06-5 "CAS Registry Number" xref: ChemIDplus:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:53-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C00762 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:47788 is_a: CHEBI:47787 is_a: CHEBI:36885 is_a: CHEBI:24261 [Term] id: CHEBI:23736 name: 4,5-dihydrocortisone synonym: "dihydrocortisone" RELATED [ChEBI:] synonym: "C21H30O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4206949 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16962 [Term] id: CHEBI:16372 name: 4,5alpha-dihydrocortisone alt_id: CHEBI:11926 alt_id: CHEBI:1752 alt_id: CHEBI:20276 synonym: "17,21-dihydroxy-5alpha-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5alpha-dihydrocortisone" EXACT [IntEnz:] synonym: "4,5alpha-Dihydrocortisone" EXACT [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3222843 "Beilstein Registry Number" xref: Beilstein:4206949 "Beilstein Registry Number" xref: KEGG COMPOUND:C03588 "KEGG COMPOUND" is_a: CHEBI:23736 [Term] id: CHEBI:18093 name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione alt_id: CHEBI:1753 alt_id: CHEBI:20277 alt_id: CHEBI:785 alt_id: CHEBI:11927 synonym: "17,21-dihydroxy-5beta-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dihydrocortisone" RELATED [ChemIDplus:] synonym: "4,5beta-Dihydrocortisone" RELATED [KEGG COMPOUND:] synonym: "4,5beta-dihydrocortisone" RELATED [ChEBI:] synonym: "17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "5beta-Pregnane-17alpha,21-diol-3,11,20-trione" RELATED [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3222844 "Beilstein Registry Number" xref: ChemIDplus:68-54-2 "CAS Registry Number" xref: KEGG COMPOUND:68-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C05469 "KEGG COMPOUND" is_a: CHEBI:23736 [Term] id: CHEBI:15690 name: 20-hydroxy-3-oxopregn-4-en-21-al alt_id: CHEBI:11659 alt_id: CHEBI:1290 alt_id: CHEBI:19797 synonym: "20-hydroxy-3-oxopregn-4-en-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "20-hydroxy-3-oxopregn-4-en-21-al" EXACT [IntEnz:] synonym: "20-Hydroxy-3-oxopregn-4-en-21-al" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04108 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36854 is_a: CHEBI:36886 is_a: CHEBI:47788 [Term] id: CHEBI:27584 name: aldosterone alt_id: CHEBI:40919 alt_id: CHEBI:2563 alt_id: CHEBI:22306 synonym: "(+)-aldosterone" RELATED [NIST Chemistry WebBook:] synonym: "(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [NIST Chemistry WebBook:] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC:] synonym: "ALDOSTERONE" EXACT [MSDchem:] synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" RELATED [KEGG COMPOUND:] synonym: "Aldosterone" EXACT [KEGG COMPOUND:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]4(C=O)[C@]([H])(CC[C@@]24[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3224996 "Beilstein Registry Number" xref: NIST Chemistry WebBook:52-39-1 "CAS Registry Number" xref: MSDchem:AS4 "MSDchem" xref: KEGG COMPOUND:52-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C01780 "KEGG COMPOUND" xref: ChemIDplus:52-39-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:36887 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:25354 [Term] id: CHEBI:30834 name: aldosterone hemiacetal synonym: "11beta,18-epoxy-18,21-dihydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11beta,18-epoxy-18xi-hydroxypregn-4-ene-3,20-dione" RELATED [JCBN:] synonym: "18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [JCBN:] synonym: "18xi,21-dihydroxy-11beta,18-epoxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,20-Diketo-11-beta,18-oxido-4-pregnene-18,21-diol" RELATED [ChemIDplus:] synonym: "aldosterone" RELATED [JCBN:] synonym: "C21H28O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]5C[C@]12[C@@H](O)O5)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19u,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1329990 "Beilstein Registry Number" xref: ChemIDplus:6251-69-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:27584 [Term] id: CHEBI:16827 name: corticosterone alt_id: CHEBI:19131 alt_id: CHEBI:3891 alt_id: CHEBI:14022 alt_id: CHEBI:41361 synonym: "(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,21-dihydroxyprogesterone" RELATED [NIST Chemistry WebBook:] synonym: "17-deoxycortisol" RELATED [ChemIDplus:] synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Corticosterone" EXACT [KEGG COMPOUND:] synonym: "Kendall's compound B" RELATED [KEGG COMPOUND:] synonym: "Reichstein's substance H" RELATED [KEGG COMPOUND:] synonym: "corticosterone" EXACT [IntEnz:] synonym: "CORTICOSTERONE" EXACT [MSDchem:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]4(C)[C@]([H])(CC[C@@]24[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2339601 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-22-6 "CAS Registry Number" xref: ChemIDplus:50-22-6 "CAS Registry Number" xref: KEGG COMPOUND:50-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C02140 "KEGG COMPOUND" xref: MSDchem:C0R "MSDchem" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:24261 [Term] id: CHEBI:16973 name: 11-deoxycorticosterone alt_id: CHEBI:19123 alt_id: CHEBI:11314 alt_id: CHEBI:713 alt_id: CHEBI:39642 synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "21-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "4-pregnen-21-ol-3,20-dione" RELATED [ChemIDplus:] synonym: "Kendall's desoxy compound B" RELATED [ChemIDplus:] synonym: "Reichstein's substance Q" RELATED [NIST Chemistry WebBook:] synonym: "desoxycortone" RELATED [ChemIDplus:] synonym: "11-deoxycorticosterone" EXACT [IntEnz:] synonym: "11-Deoxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "21-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Cortexone" RELATED [KEGG COMPOUND:] synonym: "DOC" RELATED [KEGG COMPOUND:] synonym: "Deoxycorticosterone" RELATED [KEGG COMPOUND:] synonym: "DESOXYCORTICOSTERONE" RELATED [MSDchem:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2062123 "Beilstein Registry Number" xref: ChemIDplus:64-85-7 "CAS Registry Number" xref: NIST Chemistry WebBook:64-85-7 "CAS Registry Number" xref: KEGG COMPOUND:64-85-7 "CAS Registry Number" xref: KEGG COMPOUND:C03205 "KEGG COMPOUND" xref: MSDchem:1CA "MSDchem" is_a: CHEBI:25354 relationship: has_functional_parent CHEBI:16827 [Term] id: CHEBI:16485 name: 18-hydroxycorticosterone alt_id: CHEBI:795 alt_id: CHEBI:19177 alt_id: CHEBI:11343 synonym: "11beta,18,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "18-Hydroxycorticosterone" EXACT [KEGG COMPOUND:] synonym: "18-hydroxycorticosterone" EXACT [IntEnz:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]4(CO)[C@H](CC[C@@]24[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:561-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01124 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16827 is_a: CHEBI:36855 [Term] id: CHEBI:17206 name: 9,11alpha-epoxypregn-4-ene-3,20-dione alt_id: CHEBI:20818 alt_id: CHEBI:12270 alt_id: CHEBI:2331 synonym: "9,11alpha-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,11alpha-epoxypregn-4-ene-3,20-dione" EXACT [IntEnz:] synonym: "9,11alpha-Epoxypregn-4-ene-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]3O[C@@]34[C@@]2([H])CCC5=CC(=O)CC[C@]45C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5763507 "Beilstein Registry Number" xref: KEGG COMPOUND:C04379 "KEGG COMPOUND" is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:16744 name: pregna-4,9(11)-diene-3,20-dione alt_id: CHEBI:26229 alt_id: CHEBI:14878 alt_id: CHEBI:8383 synonym: "pregna-4,9(11)-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "pregna-4,9(11)-diene-3,20-dione" EXACT [IntEnz:] synonym: "Pregna-4,9(11)-diene-3,20-dione" EXACT [KEGG COMPOUND:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04084 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 [Term] id: CHEBI:17026 name: progesterone alt_id: CHEBI:26269 alt_id: CHEBI:45786 alt_id: CHEBI:439 alt_id: CHEBI:14896 alt_id: CHEBI:18798 alt_id: CHEBI:8453 synonym: "17alpha-progesterone" RELATED [NIST Chemistry WebBook:] synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI:] synonym: "Agolutin" RELATED [NIST Chemistry WebBook:] synonym: "Akrolutin" RELATED [ChEBI:] synonym: "Crinone" RELATED [ChemIDplus:] synonym: "Gelbkoerperhormon" RELATED [ChEBI:] synonym: "Progesteron" RELATED [ChEBI:] synonym: "corpus luteum hormone" RELATED [ChemIDplus:] synonym: "luteohormone" RELATED [ChemIDplus:] synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "progesterone" EXACT [UniProt:] synonym: "PROGESTERONE" EXACT [MSDchem:] synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "(S)-Progesterone" RELATED [KEGG COMPOUND:] synonym: "progesterone" EXACT [IntEnz:] synonym: "4-Pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "Progesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1915950 "Beilstein Registry Number" xref: ChemIDplus:57-83-0 "CAS Registry Number" xref: NIST Chemistry WebBook:57-83-0 "CAS Registry Number" xref: Gmelin:708590 "Gmelin Registry Number" xref: KEGG DRUG:D00066 "KEGG DRUG" xref: MSDchem:STR "MSDchem" xref: KEGG COMPOUND:57-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C00410 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:47909 is_a: CHEBI:26764 [Term] id: CHEBI:18204 name: 16,17-didehydroprogesterone alt_id: CHEBI:11327 alt_id: CHEBI:11328 alt_id: CHEBI:19157 alt_id: CHEBI:764 alt_id: CHEBI:19158 synonym: "3,20-dioxopregna-4,16-diene" RELATED [ChemIDplus:] synonym: "Delta(4,16)-pregnadiene-3,20-dione" RELATED [ChemIDplus:] synonym: "pregna-4,16-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16,17-didehydroprogesterone" EXACT [IntEnz:] synonym: "16,17-Didehydroprogesterone" EXACT [KEGG COMPOUND:] synonym: "16-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1096-38-4 "CAS Registry Number" xref: KEGG COMPOUND:1096-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C03207 "KEGG COMPOUND" xref: Beilstein:1017308 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17026 [Term] id: CHEBI:28247 name: 11beta-hydroxyprogesterone alt_id: CHEBI:737 alt_id: CHEBI:19133 synonym: "(11beta)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "21-deoxycorticosterone" RELATED [ChemIDplus:] synonym: "11beta-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2062114 "Beilstein Registry Number" xref: KEGG COMPOUND:600-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C05498 "KEGG COMPOUND" xref: ChemIDplus:600-57-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:35346 [Term] id: CHEBI:16076 name: 11alpha-hydroxyprogesterone alt_id: CHEBI:11315 alt_id: CHEBI:19128 alt_id: CHEBI:731 synonym: "(11alpha)-11-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "11alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pregnen-11alpha-ol-3,20-dione" RELATED [NIST Chemistry WebBook:] synonym: "11alpha-hydroxyprogesterone" EXACT [IntEnz:] synonym: "11alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2224223 "Beilstein Registry Number" xref: ChemIDplus:80-75-1 "CAS Registry Number" xref: NIST Chemistry WebBook:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:80-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C03747 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:19129 [Term] id: CHEBI:15826 name: 16alpha-hydroxyprogesterone alt_id: CHEBI:19164 alt_id: CHEBI:11332 alt_id: CHEBI:777 synonym: "16alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha-hydroxyprogesterone1" RELATED [IntEnz:] synonym: "16-alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "16alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H]([C@H](O)C[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3105361 "Beilstein Registry Number" xref: KEGG COMPOUND:438-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C03748 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:16799 [Term] id: CHEBI:34153 name: 12alpha-hydroxyprogesterone synonym: "(12alpha)-12-hydroxypregn-4-ene-3,20-dione" RELATED [ChemIDplus:] synonym: "12alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "12alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19897-02-0 "CAS Registry Number" xref: KEGG COMPOUND:19897-02-0 "CAS Registry Number" xref: Beilstein:3218130 "Beilstein Registry Number" xref: KEGG COMPOUND:C14654 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 is_a: CHEBI:36846 [Term] id: CHEBI:17252 name: 17alpha-hydroxyprogesterone alt_id: CHEBI:19173 alt_id: CHEBI:11339 alt_id: CHEBI:11340 alt_id: CHEBI:790 synonym: "17-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "17-hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "hydroxyprogesterone" RELATED [ChemIDplus:] synonym: "17alpha-hydroxyprogesterone" EXACT [IntEnz:] synonym: "17alpha-Hydroxy-4-pregnene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxy-progesterone" RELATED [KEGG COMPOUND:] synonym: "17alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:] synonym: "Pregn-4-ene-3,20-dione-17-ol" RELATED [KEGG COMPOUND:] synonym: "C21H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2062088 "Beilstein Registry Number" xref: ChemIDplus:68-96-2 "CAS Registry Number" xref: KEGG COMPOUND:68-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C01176 "KEGG COMPOUND" is_a: CHEBI:35342 relationship: has_functional_parent CHEBI:17026 [Term] id: CHEBI:34073 name: Delta(1)-progesterone synonym: "1,2-dehydroprogesterone" RELATED [ChemIDplus:] synonym: "1,2-didehydroprogesterone" RELATED [ChEBI:] synonym: "1-Dehydroprogesterone" RELATED [KEGG COMPOUND:] synonym: "Pregna-1,4-diene-3,20-dione" RELATED [KEGG COMPOUND:] synonym: "delta1-Progesterone" RELATED [KEGG COMPOUND:] synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1162-54-5 "CAS Registry Number" xref: KEGG COMPOUND:1162-54-5 "CAS Registry Number" xref: Beilstein:1999508 "Beilstein Registry Number" xref: KEGG COMPOUND:C14677 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17026 [Term] id: CHEBI:8378 name: prednisolone synonym: "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione" RELATED [ChEBI:] synonym: "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione" RELATED [ChemIDplus:] synonym: "1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol" RELATED [ChemIDplus:] synonym: "11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene" RELATED [ChemIDplus:] synonym: "Delta(1)-dehydrocortisol" RELATED [ChemIDplus:] synonym: "Delta(1)-dehydrohydrocortisone" RELATED [ChemIDplus:] synonym: "Delta(1)-hydrocortisone" RELATED [ChemIDplus:] synonym: "Prednisolone" EXACT [KEGG COMPOUND:] synonym: "hydroretrocortine" RELATED [ChemIDplus:] synonym: "metacortandralone" RELATED [ChemIDplus:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1354103 "Beilstein Registry Number" xref: ChemIDplus:50-24-8 "CAS Registry Number" xref: KEGG COMPOUND:50-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C07369 "KEGG COMPOUND" is_a: CHEBI:24261 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35344 is_a: CHEBI:35342 is_a: CHEBI:36885 relationship: has_functional_parent CHEBI:34073 [Term] id: CHEBI:8379 name: prednisolone sodium phosphate relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:36944 [Term] id: CHEBI:3001 name: beclomethasone synonym: "(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "9alpha-chloro-16beta-methylprednisolone" RELATED [ChEBI:] synonym: "Beclomethasone" EXACT [KEGG COMPOUND:] synonym: "C22H29ClO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(Cl)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4419-39-0 "CAS Registry Number" xref: KEGG COMPOUND:4419-39-0 "CAS Registry Number" xref: Beilstein:5640546 "Beilstein Registry Number" xref: KEGG COMPOUND:C06842 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:8378 [Term] id: CHEBI:3002 name: beclomethasone dipropionate synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione" RELATED [ChemIDplus:] synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "Beclometasone dipropionate" RELATED [KEGG COMPOUND:] synonym: "Beclomethasone dipropionate" EXACT [KEGG COMPOUND:] synonym: "beclometasone 17,21-dipropionate" RELATED [ChemIDplus:] synonym: "C28H37ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(Cl)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(OC(=O)CC)C(=O)COC(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3638107 "Beilstein Registry Number" xref: ChemIDplus:5534-09-8 "CAS Registry Number" xref: KEGG COMPOUND:5534-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C07813 "KEGG COMPOUND" xref: KEGG DRUG:D00689 "KEGG DRUG" relationship: has_functional_parent CHEBI:3001 is_a: CHEBI:35472 [Term] id: CHEBI:47888 name: prednisolone-16-carboxylic acid synonym: "(11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC(C(O)=O)[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1/f/h27H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:8378 is_a: CHEBI:47891 [Term] id: CHEBI:47889 name: prednisolone-16alpha-carboxylic acid synonym: "(11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid" RELATED [ChEBI:] synonym: "11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:6750179 "Beilstein Registry Number" is_a: CHEBI:47888 [Term] id: CHEBI:47890 name: methyl prednisolone-16alpha-carboxylate synonym: "16alpha-methoxycarbonylprednisolone" RELATED [ChEBI:] synonym: "methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid" RELATED [ChemIDplus:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:111802-47-2 "CAS Registry Number" xref: Beilstein:4213580 "Beilstein Registry Number" is_a: CHEBI:47886 relationship: has_functional_parent CHEBI:47889 [Term] id: CHEBI:47886 name: methyl prednisolone-16-carboxylate synonym: "methyl (11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC(C(=O)OC)[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:10733581 "Beilstein Registry Number" is_a: CHEBI:47887 relationship: has_functional_parent CHEBI:47888 [Term] id: CHEBI:6970 name: mometasone relationship: has_functional_parent CHEBI:34073 [Term] id: CHEBI:47564 name: mometasone furoate relationship: has_functional_parent CHEBI:6970 relationship: has_functional_parent CHEBI:30845 [Term] id: CHEBI:16581 name: pregnenolone alt_id: CHEBI:8388 alt_id: CHEBI:26241 alt_id: CHEBI:14881 alt_id: CHEBI:45027 synonym: "3beta-hydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-Hydroxypregn-5-en-20-one" RELATED [KEGG COMPOUND:] synonym: "5-Pregnen-3beta-ol-20-one" RELATED [KEGG COMPOUND:] synonym: "Pregnenolone" EXACT [KEGG COMPOUND:] synonym: "pregnenolone" EXACT [IntEnz:] synonym: "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE" RELATED [MSDchem:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:145-13-1 "CAS Registry Number" xref: KEGG COMPOUND:145-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C01953 "KEGG COMPOUND" xref: Beilstein:2059026 "Beilstein Registry Number" xref: MSDchem:PLO "MSDchem" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36836 is_a: CHEBI:36885 [Term] id: CHEBI:35420 name: pregnenolone sulfate synonym: "(3beta)-3-(sulfooxy)pregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "20-oxopregn-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnen-3beta-ol-20-one sulfate" RELATED [ChemIDplus:] synonym: "pregnenolone sulfate" EXACT [ChemIDplus:] synonym: "C21H32O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(C)=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:1247-64-9 "CAS Registry Number" xref: Beilstein:2632294 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:16158 [Term] id: CHEBI:771 name: 16alpha-hydroxypregnenolone synonym: "(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "16-alpha-Hydroxypregnenolone" RELATED [KEGG COMPOUND:] synonym: "3beta,16alpha-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H]([C@H](O)C[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3215687 "Beilstein Registry Number" xref: ChemIDplus:520-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C06390 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36730 is_a: CHEBI:36836 is_a: CHEBI:16799 [Term] id: CHEBI:36730 name: hydroxypregnenolone synonym: "C21H32O3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16581 [Term] id: CHEBI:28750 name: 17alpha-hydroxypregnenolone alt_id: CHEBI:19172 alt_id: CHEBI:789 synonym: "(3beta)-3,17-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "17-hydroxypregnenolone" RELATED [ChemIDplus:] synonym: "3beta,17-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pregnen-3beta,17alpha-diol-20-one" RELATED [ChemIDplus:] synonym: "17alpha-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2337329 "Beilstein Registry Number" xref: ChemIDplus:387-79-1 "CAS Registry Number" xref: KEGG COMPOUND:387-79-1 "CAS Registry Number" xref: KEGG COMPOUND:C05138 "KEGG COMPOUND" is_a: CHEBI:36730 relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35342 [Term] id: CHEBI:28043 name: 21-hydroxypregnenolone alt_id: CHEBI:1299 alt_id: CHEBI:19802 synonym: "(3beta)-3,21-dihydroxypregn-5-en-20-one" RELATED [ChemIDplus:] synonym: "3beta,21-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "21-Hydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2627411 "Beilstein Registry Number" xref: KEGG COMPOUND:1164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C05485 "KEGG COMPOUND" xref: ChemIDplus:1164-98-3 "CAS Registry Number" is_a: CHEBI:36730 relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35344 [Term] id: CHEBI:27486 name: 16,17-didehydropregnenolone alt_id: CHEBI:762 alt_id: CHEBI:19156 synonym: "(3beta)-3-hydroxypregna-5,16-dien-20-one" RELATED [NIST Chemistry WebBook:] synonym: "16-dehydropregnenolone" RELATED [ChemIDplus:] synonym: "3beta-hydroxypregna-5,16-dien-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,16-pregnadien-3beta-ol-20-one" RELATED [NIST Chemistry WebBook:] synonym: "Delta(16)-pregnenolone" RELATED [NIST Chemistry WebBook:] synonym: "16,17-Didehydropregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)C(=CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1009330 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1162-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C06392 "KEGG COMPOUND" xref: ChemIDplus:1162-53-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16581 [Term] id: CHEBI:27783 name: 11beta,17alpha,21-trihydroxypregnenolone alt_id: CHEBI:19130 alt_id: CHEBI:733 synonym: "3beta,11beta,17,21-tetrahydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "11beta,17alpha,21-Trihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2629658 "Beilstein Registry Number" xref: KEGG COMPOUND:C05489 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 [Term] id: CHEBI:27832 name: 17alpha,21-dihydroxypregnenolone alt_id: CHEBI:19170 alt_id: CHEBI:786 synonym: "3beta,17,21-trihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,21-Dihydroxypregnenolone" EXACT [KEGG COMPOUND:] synonym: "C21H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3218570 "Beilstein Registry Number" xref: ChemIDplus:1167-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C05487 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:36836 is_a: CHEBI:35342 is_a: CHEBI:35344 [Term] id: CHEBI:35591 name: pregnenolone 16alpha-carbonitrile synonym: "3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "PCN" RELATED [ChEBI:] synonym: "pregnenolone 16alpha-carbonitrile" EXACT [ChemIDplus:] synonym: "pregnenolone carbonitrile" RELATED [ChemIDplus:] synonym: "C22H31NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H]([C@@H](C[C@@]24[H])C#N)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1434-54-4 "CAS Registry Number" xref: Beilstein:2706221 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16581 is_a: CHEBI:18379 [Term] id: CHEBI:36725 name: pregn-4-en-3-one synonym: "pregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2289452 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47909 [Term] id: CHEBI:36728 name: 20-hydroxypregn-4-en-3-one synonym: "20-dihydroprogesterone" RELATED [ChEBI:] synonym: "20-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2335964 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:28453 name: (20S)-20-hydroxypregn-4-en-3-one alt_id: CHEBI:1295 alt_id: CHEBI:387 alt_id: CHEBI:19800 synonym: "(20S)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20alpha-dihydroprogesterone" RELATED [ChEBI:] synonym: "dihydroprogesterone" RELATED [ChemIDplus:] synonym: "20alpha-Hydroxy-4-pregnen-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "20alpha-Hydroxyprogesterone" RELATED [KEGG COMPOUND:] synonym: "(S)-20-Hydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "C21H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2220567 "Beilstein Registry Number" xref: Beilstein:5754299 "Beilstein Registry Number" xref: KEGG COMPOUND:145-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C04042 "KEGG COMPOUND" xref: KEGG COMPOUND:C03965 "KEGG COMPOUND" xref: ChemIDplus:145-14-2 "CAS Registry Number" is_a: CHEBI:36728 [Term] id: CHEBI:36729 name: (20R)-20-hydroxypregn-4-en-3-one synonym: "(20R)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "20beta-dihydroprogesterone" RELATED [ChEBI:] synonym: "20beta-hydroxy-4-pregnen-3-one" RELATED [ChEBI:] synonym: "20beta-hydroxypregn-4-en-3-one" RELATED [ChEBI:] synonym: "C21H32O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:145-15-3 "CAS Registry Number" xref: Beilstein:2220568 "Beilstein Registry Number" xref: Beilstein:5754300 "Beilstein Registry Number" is_a: CHEBI:36728 [Term] id: CHEBI:36726 name: 17,20-dihydroxypregn-4-en-3-one synonym: "17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5083960 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 [Term] id: CHEBI:36723 name: (20R)-17,20-dihydroxypregn-4-en-3-one synonym: "(20R)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17-DHP" RELATED [ChemIDplus:] synonym: "17alpha,20beta-dihydroxypregn-4-en-3-one" RELATED [ChemIDplus:] synonym: "17alpha-hydroxy-20beta-dihydroprogesterone" RELATED [ChemIDplus:] synonym: "C21H32O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1662-06-2 "CAS Registry Number" xref: Beilstein:3214897 "Beilstein Registry Number" xref: Beilstein:5757713 "Beilstein Registry Number" is_a: CHEBI:36726 [Term] id: CHEBI:16418 name: (20S)-17,20-dihydroxypregn-4-en-3-one alt_id: CHEBI:19169 alt_id: CHEBI:11337 alt_id: CHEBI:784 synonym: "(20S)-17,20-dihydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha,20alpha-dihydroxypregn-4-en-3-one" RELATED [IntEnz:] synonym: "17alpha,20alpha-Dihydroxypregn-4-en-3-one" RELATED [KEGG COMPOUND:] synonym: "C21H32O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214896 "Beilstein Registry Number" xref: Beilstein:6223300 "Beilstein Registry Number" xref: KEGG COMPOUND:652-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C04518 "KEGG COMPOUND" is_a: CHEBI:36726 [Term] id: CHEBI:17934 name: pregnan-21-al alt_id: CHEBI:8384 alt_id: CHEBI:14879 alt_id: CHEBI:26230 synonym: "pregnan-21-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-al" EXACT [KEGG COMPOUND:] synonym: "pregnan-21-al" EXACT [IntEnz:] synonym: "C21H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00891 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36886 [Term] id: CHEBI:15938 name: pregnan-21-ol alt_id: CHEBI:8385 alt_id: CHEBI:14880 alt_id: CHEBI:26231 synonym: "pregnan-21-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pregnan-21-ol" EXACT [KEGG COMPOUND:] synonym: "pregnan-21-ol" EXACT [IntEnz:] synonym: "C21H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](CCO)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00892 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:35344 [Term] id: CHEBI:3077 name: betamethasone synonym: "9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-Fluoro-16beta-methylprednisolone" RELATED [ChemIDplus:] synonym: "Betadexamethasone" RELATED [ChemIDplus:] synonym: "Betamethasone" EXACT [KEGG COMPOUND:] synonym: "Celestone (TN)" RELATED [KEGG COMPOUND:] synonym: "Rinderon" RELATED [KEGG DRUG:] synonym: "C22H29FO5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3176546 "Beilstein Registry Number" xref: KEGG COMPOUND:378-44-9 "CAS Registry Number" xref: KEGG DRUG:378-44-9 "CAS Registry Number" xref: NIST Chemistry WebBook:378-44-9 "CAS Registry Number" xref: KEGG COMPOUND:C06848 "KEGG COMPOUND" xref: KEGG DRUG:D00244 "KEGG DRUG" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:24261 is_a: CHEBI:36885 is_a: CHEBI:35344 is_a: CHEBI:35342 is_a: CHEBI:47788 is_a: CHEBI:19129 is_a: CHEBI:35472 [Term] id: CHEBI:3078 name: betamethasone sodium phosphate relationship: has_functional_parent CHEBI:3077 is_a: CHEBI:36944 [Term] id: CHEBI:41879 name: dexamethasone alt_id: CHEBI:41873 alt_id: CHEBI:4461 synonym: "1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone" RELATED [NIST Chemistry WebBook:] synonym: "16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol" RELATED [NIST Chemistry WebBook:] synonym: "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9alpha-Fluoro-16alpha-methylprednisolone" RELATED [NIST Chemistry WebBook:] synonym: "Decadron" RELATED [KEGG DRUG:] synonym: "Dexamethasone" EXACT [KEGG DRUG:] synonym: "C22H29FO5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2066652 "Beilstein Registry Number" xref: KEGG DRUG:50-02-2 "CAS Registry Number" xref: KEGG DRUG:D00292 "KEGG DRUG" is_a: CHEBI:24261 relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:47788 is_a: CHEBI:35346 is_a: CHEBI:35342 is_a: CHEBI:35344 is_a: CHEBI:35705 is_a: CHEBI:35472 [Term] id: CHEBI:4462 name: dexamethasone sodium phosphate synonym: "Dalalone" RELATED [KEGG DRUG:] synonym: "Dexamethasone 21-(disodium phosphate)" RELATED [ChemIDplus:] synonym: "Dexamethasone sodium phosphate" EXACT [KEGG DRUG:] synonym: "Sodium dexamethasone phosphate" RELATED [ChemIDplus:] synonym: "disodium 9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28FNa2O8P" RELATED FORMULA [ChEBI:] synonym: "C22H28FO8P.2Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[Na+].[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@@H](C)[C@]4(O)C(=O)COP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1/fC22H28FO8P.2Na/q-2;2m" RELATED InChI [ChEBI:] xref: ChemIDplus:2392-39-4 "CAS Registry Number" xref: KEGG DRUG:2392-39-4 "CAS Registry Number" xref: KEGG DRUG:D00975 "KEGG DRUG" relationship: has_functional_parent CHEBI:41879 is_a: CHEBI:36944 [Term] id: CHEBI:763 name: algestone synonym: "16alpha,17-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Algestone" EXACT [KEGG COMPOUND:] synonym: "Alphasone" RELATED [ChemIDplus:] synonym: "algestona" RELATED INN [ChemIDplus:] synonym: "algestone" RELATED INN [ChemIDplus:] synonym: "algestonum" RELATED INN [ChemIDplus:] synonym: "C21H30O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])C[C@@H](O)[C@]4(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3165175 "Beilstein Registry Number" xref: ChemIDplus:595-77-7 "CAS Registry Number" xref: KEGG COMPOUND:595-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C06391 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:47788 is_a: CHEBI:36885 is_a: CHEBI:16799 is_a: CHEBI:36838 [Term] id: CHEBI:49320 name: algestone acetonide synonym: "16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17-(Isopropylidenedioxy)progesterone" RELATED [ChemIDplus:] synonym: "16alpha,17alpha-Isopropylidenedioxyprogesterone" RELATED [ChemIDplus:] synonym: "Alphasone acetonide" RELATED [ChemIDplus:] synonym: "C24H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])C[C@H]5OC(C)(C)O[C@@]45C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4968-09-6 "CAS Registry Number" xref: Beilstein:50827 "Beilstein Registry Number" xref: KEGG DRUG:D02808 "KEGG DRUG" relationship: has_functional_parent CHEBI:763 is_a: CHEBI:35472 [Term] id: CHEBI:34168 name: 16alpha,17alpha-dihydroxyprogesterone acetophenide synonym: "16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "16alpha,17alpha-Dihydroxyprogesterone acetophenide" EXACT [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])C[C@H]5OC(C)(O[C@@]45C(C)=O)c6ccccc6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1179-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C14674 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:763 [Term] id: CHEBI:49327 name: algestone acetophenide alt_id: CHEBI:49321 synonym: "16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Alphasone acetophenide" RELATED [ChemIDplus:] synonym: "Deladroxone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C29H36O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])C[C@H]5O[C@](C)(O[C@@]45C(C)=O)c6ccccc6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:24356-94-3 "CAS Registry Number" xref: KEGG DRUG:D02809 "KEGG DRUG" is_a: CHEBI:34168 is_a: CHEBI:35472 is_a: CHEBI:49326 [Term] id: CHEBI:50168 name: 3-hydroxypregnan-20-one synonym: "3-hydroxypregnan-20-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H34O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:10478053 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:8386 is_a: CHEBI:36885 is_a: CHEBI:36834 [Term] id: CHEBI:35519 name: cholane synonym: "cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20642 name: 5alpha-cholane synonym: "5alpha-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2048471 "Beilstein Registry Number" is_a: CHEBI:35519 [Term] id: CHEBI:36246 name: 5alpha-cholanic acids is_a: CHEBI:36278 relationship: has_parent_hydride CHEBI:20642 [Term] id: CHEBI:36239 name: 5alpha-cholanic acid synonym: "5alpha-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:3214793 "Beilstein Registry Number" xref: LIPID MAPS:LMST04010002 "LIPID MAPS instance" is_a: CHEBI:36237 is_a: CHEBI:36246 [Term] id: CHEBI:50108 name: 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol synonym: "5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol" RELATED [KEGG COMPOUND:] synonym: "Petromyzonol" RELATED [KEGG COMPOUND:] synonym: "C24H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5965024 "Beilstein Registry Number" xref: KEGG COMPOUND:C16258 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20642 is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 [Term] id: CHEBI:50109 name: 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate synonym: "3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate" RELATED [KEGG COMPOUND:] synonym: "Petromyzonol 24-sulfate" RELATED [KEGG COMPOUND:] synonym: "C24H42O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: Beilstein:9677191 "Beilstein Registry Number" xref: KEGG COMPOUND:C16259 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50108 is_a: CHEBI:16158 [Term] id: CHEBI:20664 name: 5beta-cholane synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H42" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2048472 "Beilstein Registry Number" is_a: CHEBI:35519 [Term] id: CHEBI:36248 name: 5beta-cholanic acids is_a: CHEBI:36278 relationship: has_parent_hydride CHEBI:20664 [Term] id: CHEBI:36238 name: 5beta-cholanic acid synonym: "(5beta)-cholan-24-oic acid" RELATED [ChemIDplus:] synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" RELATED [ChemIDplus:] synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "ursocholanic acid" RELATED [ChemIDplus:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:3214794 "Beilstein Registry Number" xref: ChemIDplus:546-18-9 "CAS Registry Number" is_a: CHEBI:36237 is_a: CHEBI:36248 [Term] id: CHEBI:25753 name: oxo-5beta-cholanic acids synonym: "oxo-5beta-cholanic acid" RELATED [ChEBI:] is_a: CHEBI:36248 relationship: has_functional_parent CHEBI:36238 [Term] id: CHEBI:17639 name: 3-oxo-5beta-cholanic acid alt_id: CHEBI:20152 alt_id: CHEBI:1623 alt_id: CHEBI:20151 synonym: "3-ketolithocholic acid" RELATED [ChemIDplus:] synonym: "3-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3-Oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:1553-56-6 "CAS Registry Number" xref: Beilstein:3218542 "Beilstein Registry Number" xref: KEGG COMPOUND:C03070 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11867 is_a: CHEBI:25753 [Term] id: CHEBI:16390 name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid alt_id: CHEBI:20209 alt_id: CHEBI:20210 alt_id: CHEBI:1688 synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,12alpha-diol-7-one-5beta-cholanoic acid" RELATED [ChemIDplus:] synonym: "7-ketodeoxycholic acid" RELATED [ChemIDplus:] synonym: "7-oxodeoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: Beilstein:3224679 "Beilstein Registry Number" xref: ChemIDplus:911-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C04643 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11893 is_a: CHEBI:47789 is_a: CHEBI:25753 [Term] id: CHEBI:16312 name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid alt_id: CHEBI:20228 alt_id: CHEBI:1703 alt_id: CHEBI:20227 synonym: "(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3,7-dihydroxy-12-oxocholanoic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "C24H38O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC(=O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: ChemIDplus:2458-08-4 "CAS Registry Number" xref: Beilstein:3224670 "Beilstein Registry Number" xref: KEGG COMPOUND:C01292 "KEGG COMPOUND" is_a: CHEBI:25753 relationship: is_conjugate_acid_of CHEBI:11901 [Term] id: CHEBI:31459 name: 3,7,12-trioxo-5beta-cholanic acid synonym: "3,7,12-Triketo-5beta-cholanoic acid" RELATED [KEGG COMPOUND:] synonym: "3,7,12-triketocholanic acid" RELATED [ChemIDplus:] synonym: "3,7,12-trioxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7,12-trioxo-5beta-cholanic acid" EXACT [ChemIDplus:] synonym: "3,7,12-trioxocholanic acid" RELATED [ChemIDplus:] synonym: "Decholin" RELATED [ChemIDplus:] synonym: "Dehydrocholic acid" RELATED [KEGG COMPOUND:] synonym: "C24H34O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)CC[C@]1(C)[C@@]3([H])CC(=O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])C(=O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: Gmelin:1109714 "Gmelin Registry Number" xref: ChemIDplus:3226734 "Beilstein Registry Number" xref: ChemIDplus:81-23-2 "CAS Registry Number" xref: KEGG COMPOUND:81-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C13154 "KEGG COMPOUND" xref: KEGG DRUG:D01693 "KEGG DRUG" is_a: CHEBI:25753 [Term] id: CHEBI:24663 name: hydroxy-5beta-cholanic acids synonym: "hydroxy-5beta-cholanic acid" RELATED [ChEBI:] is_a: CHEBI:36248 relationship: has_functional_parent CHEBI:36238 [Term] id: CHEBI:23775 name: dihydroxy-5beta-cholanic acids synonym: "dihydroxy-5beta-cholanic acid" RELATED [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:28834 name: deoxycholic acid alt_id: CHEBI:1687 alt_id: CHEBI:23616 alt_id: CHEBI:42317 synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-deoxycholic acid" RELATED [ChemIDplus:] synonym: "Desoxycholsaeure" RELATED [ChEBI:] synonym: "desoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Deoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" RELATED [MSDchem:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:3219882 "Beilstein Registry Number" xref: Gmelin:670078 "Gmelin Registry Number" xref: KEGG COMPOUND:83-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C04483 "KEGG COMPOUND" xref: ChemIDplus:83-44-3 "CAS Registry Number" xref: MSDchem:DXC "MSDchem" is_a: CHEBI:3098 relationship: is_conjugate_acid_of CHEBI:23614 is_a: CHEBI:23775 [Term] id: CHEBI:27471 name: glycodeoxycholic acid alt_id: CHEBI:20208 alt_id: CHEBI:5465 alt_id: CHEBI:1686 synonym: "N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "deoxycholic acid glycine conjugate" RELATED [ChemIDplus:] synonym: "deoxycholylglycine" RELATED [ChemIDplus:] synonym: "glycodeoxycholic acid" EXACT [ChemIDplus:] synonym: "glycodesoxycholic acid" RELATED [ChemIDplus:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] xref: Beilstein:2954947 "Beilstein Registry Number" xref: ChemIDplus:360-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C05464 "KEGG COMPOUND" is_a: CHEBI:36255 relationship: has_functional_parent CHEBI:28834 [Term] id: CHEBI:9410 name: taurodeoxycholic acid synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Taurodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "taurodeoxycholic acid" EXACT [ChemIDplus:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] xref: Beilstein:3228310 "Beilstein Registry Number" xref: ChemIDplus:516-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C05463 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28834 is_a: CHEBI:23219 relationship: is_conjugate_acid_of CHEBI:36261 [Term] id: CHEBI:16755 name: chenodeoxycholic acid alt_id: CHEBI:3588 alt_id: CHEBI:3593 alt_id: CHEBI:23094 synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxylithocholic acid" RELATED [ChemIDplus:] synonym: "CDCA" RELATED [IUPHAR:] synonym: "Chenix" RELATED [ChemIDplus:] synonym: "anthropodeoxycholic acid" RELATED [ChemIDplus:] synonym: "anthropodesoxycholic acid" RELATED [ChemIDplus:] synonym: "chenic acid" RELATED [ChemIDplus:] synonym: "gallodesoxycholic acid" RELATED [ChemIDplus:] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Chenodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "Chenodiol" RELATED [KEGG COMPOUND:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:3219887 "Beilstein Registry Number" xref: KEGG COMPOUND:474-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C02528 "KEGG COMPOUND" xref: ChemIDplus:474-25-9 "CAS Registry Number" xref: KEGG DRUG:D00163 "KEGG DRUG" is_a: CHEBI:3098 relationship: is_conjugate_acid_of CHEBI:36234 is_a: CHEBI:23775 [Term] id: CHEBI:36274 name: glycochenodeoxycholic acid alt_id: CHEBI:5463 alt_id: CHEBI:3591 alt_id: CHEBI:41520 synonym: "chenodeoxycholylglycine" RELATED [ChemIDplus:] synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycochenodeoxycholate" RELATED [KEGG COMPOUND:] synonym: "[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glycine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "GLYCOCHENODEOXYCHOLIC ACID" EXACT [MSDchem:] synonym: "C26H43NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] xref: Beilstein:3226177 "Beilstein Registry Number" xref: ChemIDplus:640-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C05466 "KEGG COMPOUND" xref: MSDchem:CHO "MSDchem" relationship: has_functional_parent CHEBI:16755 is_a: CHEBI:36255 relationship: is_conjugate_acid_of CHEBI:36252 [Term] id: CHEBI:16525 name: taurochenodeoxycholic acid alt_id: CHEBI:23096 alt_id: CHEBI:46136 alt_id: CHEBI:3590 alt_id: CHEBI:13961 synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "taurine chenodeoxycholate" RELATED [ChemIDplus:] synonym: "taurochenodeoxycholate" RELATED [ChemIDplus:] synonym: "taurochenodeoxycholic acid" EXACT [ChemIDplus:] synonym: "Chenodeoxycholoyltaurine" RELATED [KEGG COMPOUND:] synonym: "taurochenodeoxycholic acid" EXACT [IntEnz:] synonym: "C26H45NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/f/h27,31H" RELATED InChI [ChEBI:] xref: Beilstein:3228311 "Beilstein Registry Number" xref: ChemIDplus:516-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16755 relationship: is_conjugate_acid_of CHEBI:9407 is_a: CHEBI:23219 [Term] id: CHEBI:43419 name: isoursodeoxycholic acid alt_id: CHEBI:43417 alt_id: CHEBI:36236 synonym: "ISO-URSODEOXYCHOLIC ACID" RELATED [MSDchem:] synonym: "(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3beta,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "isoursodeoxycholic acid" EXACT [ChemIDplus:] synonym: "C24H40O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: MSDchem:IU5 "MSDchem" xref: Beilstein:4710930 "Beilstein Registry Number" xref: ChemIDplus:78919-26-3 "CAS Registry Number" xref: LIPID MAPS:LMST04010035 "LIPID MAPS instance" is_a: CHEBI:23775 [Term] id: CHEBI:9907 name: ursodeoxycholic acid def: "A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones." [] synonym: "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Actigall" RELATED [ChemIDplus:] synonym: "Ursodeoxycholic acid" EXACT [KEGG COMPOUND:] synonym: "Ursodiol" RELATED [KEGG COMPOUND:] synonym: "C24H40O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:128-13-2 "CAS Registry Number" xref: KEGG COMPOUND:128-13-2 "CAS Registry Number" xref: ChemIDplus:3219888 "Beilstein Registry Number" xref: KEGG COMPOUND:C07880 "KEGG COMPOUND" xref: KEGG DRUG:D00734 "KEGG DRUG" is_a: CHEBI:3098 is_a: CHEBI:23775 [Term] id: CHEBI:27114 name: trihydroxy-5beta-cholanic acids synonym: "trihydroxy-5beta-cholanic acid" RELATED [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:36240 name: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid alt_id: CHEBI:20224 alt_id: CHEBI:20212 alt_id: CHEBI:1700 synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate" RELATED [KEGG COMPOUND:] synonym: "3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: Beilstein:3222494 "Beilstein Registry Number" xref: KEGG COMPOUND:C04661 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15755 is_a: CHEBI:27114 [Term] id: CHEBI:16359 name: cholic acid alt_id: CHEBI:41494 alt_id: CHEBI:20223 alt_id: CHEBI:23210 alt_id: CHEBI:1694 synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cholsaeure" RELATED [ChEBI:] synonym: "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [MSDchem:] synonym: "CHOLIC ACID" EXACT [MSDchem:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Cholic acid" EXACT [KEGG COMPOUND:] synonym: "C24H40O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: ChemIDplus:2822009 "Beilstein Registry Number" xref: NIST Chemistry WebBook:81-25-4 "CAS Registry Number" xref: LIPID MAPS:LMST04010001 "LIPID MAPS instance" xref: MSDchem:CHD "MSDchem" xref: ChemIDplus:81-25-4 "CAS Registry Number" xref: KEGG COMPOUND:81-25-4 "CAS Registry Number" xref: KEGG COMPOUND:C00695 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29747 is_a: CHEBI:3098 is_a: CHEBI:27114 [Term] id: CHEBI:17687 name: glycocholic acid alt_id: CHEBI:5464 alt_id: CHEBI:11894 alt_id: CHEBI:24378 alt_id: CHEBI:42804 alt_id: CHEBI:20215 synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "N-choloylglycine" RELATED [ChemIDplus:] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" RELATED [KEGG COMPOUND:] synonym: "Glycocholic acid" EXACT [KEGG COMPOUND:] synonym: "glycocholic acid" EXACT [IntEnz:] synonym: "GLYCOCHOLIC ACID" EXACT [MSDchem:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" RELATED [ChEBI:] synonym: "C26H43NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/f/h27,32H" RELATED InChI [ChEBI:] xref: Beilstein:2955826 "Beilstein Registry Number" xref: NIST Chemistry WebBook:475-31-0 "CAS Registry Number" xref: LIPID MAPS:LMST05030001 "LIPID MAPS instance" xref: KEGG COMPOUND:475-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C01921 "KEGG COMPOUND" xref: MSDchem:GCH "MSDchem" xref: ChemIDplus:475-31-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16359 is_a: CHEBI:36255 relationship: is_conjugate_acid_of CHEBI:29746 [Term] id: CHEBI:28865 name: taurocholic acid alt_id: CHEBI:26854 alt_id: CHEBI:3672 alt_id: CHEBI:9408 synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine" RELATED [ChemIDplus:] synonym: "N-choloyltaurine" RELATED [ChemIDplus:] synonym: "cholic acid taurine conjugate" RELATED [ChemIDplus:] synonym: "Choloyl-taurine" RELATED [KEGG COMPOUND:] synonym: "Cholyltaurine" RELATED [KEGG COMPOUND:] synonym: "Taurocholate" RELATED [KEGG COMPOUND:] synonym: "Taurocholic acid" EXACT [KEGG COMPOUND:] synonym: "C26H45NO7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/f/h27,32H" RELATED InChI [ChEBI:] xref: Beilstein:2956951 "Beilstein Registry Number" xref: ChemIDplus:81-24-3 "CAS Registry Number" xref: LIPID MAPS:LMST05040001 "LIPID MAPS instance" xref: KEGG COMPOUND:C02258 "KEGG COMPOUND" xref: KEGG COMPOUND:81-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C05122 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16359 relationship: is_conjugate_acid_of CHEBI:36257 is_a: CHEBI:33551 is_a: CHEBI:23219 [Term] id: CHEBI:23169 name: cholate salt def: "A salt of cholic acid." [] synonym: "cholate salts" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:16359 [Term] id: CHEBI:26711 name: sodium cholate synonym: "cholic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cholate" EXACT [ChemIDplus:] synonym: "C24H39NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1/fC24H39O5.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:361-09-1 "CAS Registry Number" xref: Beilstein:4289807 "Beilstein Registry Number" is_a: CHEBI:23169 is_a: CHEBI:36277 is_a: CHEBI:38700 [Term] id: CHEBI:1019 name: N-(2-phosphonoethyl)cholamide relationship: has_functional_parent CHEBI:16359 relationship: has_functional_parent CHEBI:15573 [Term] id: CHEBI:36260 name: monohydroxy-5beta-cholanic acids synonym: "monohydroxy-5beta-cholanic acid" RELATED [ChEBI:] is_a: CHEBI:24663 [Term] id: CHEBI:16325 name: lithocholic acid alt_id: CHEBI:20238 alt_id: CHEBI:20239 alt_id: CHEBI:1711 synonym: "(3alpha,5beta)-3-hydroxycholan-24-oic acid" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha-hydroxy-5beta-cholanic acid" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-hydroxy-5beta-cholanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "5beta-cholanic acid-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-Hydroxy-5beta-cholanic acid" RELATED [KEGG COMPOUND:] synonym: "Lithocholic acid" EXACT [KEGG COMPOUND:] synonym: "C24H40O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:3217757 "Beilstein Registry Number" xref: ChemIDplus:434-13-9 "CAS Registry Number" xref: NIST Chemistry WebBook:434-13-9 "CAS Registry Number" xref: KEGG COMPOUND:434-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C03990 "KEGG COMPOUND" is_a: CHEBI:3098 is_a: CHEBI:36260 relationship: is_conjugate_acid_of CHEBI:29744 [Term] id: CHEBI:35421 name: lithocholic acid sulfate synonym: "(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid" RELATED [ChEBI:] synonym: "3alpha-sulfooxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "lithocholic acid 3-sulfate" RELATED [ChEBI:] synonym: "sulfolithocholic acid" RELATED [ChemIDplus:] synonym: "C24H40O6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25,27H" RELATED InChI [ChEBI:] xref: ChemIDplus:34669-57-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16325 is_a: CHEBI:16158 [Term] id: CHEBI:37998 name: glycolithocholic acid relationship: has_functional_parent CHEBI:16325 is_a: CHEBI:36255 [Term] id: CHEBI:9347 name: sulfoglycolithocholate relationship: has_functional_parent CHEBI:37998 is_a: CHEBI:16158 [Term] id: CHEBI:36259 name: taurolithocholic acid alt_id: CHEBI:9411 alt_id: CHEBI:26859 synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Taurolithocholate" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid" EXACT [KEGG COMPOUND:] synonym: "lithocholyltaurine" RELATED [ChemIDplus:] synonym: "C26H45NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,30H" RELATED InChI [ChEBI:] xref: Beilstein:3181237 "Beilstein Registry Number" xref: ChemIDplus:516-90-5 "CAS Registry Number" xref: KEGG COMPOUND:516-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C02592 "KEGG COMPOUND" is_a: CHEBI:23219 relationship: is_conjugate_acid_of CHEBI:17179 relationship: has_functional_parent CHEBI:16325 [Term] id: CHEBI:17864 name: taurolithocholic acid sulfate alt_id: CHEBI:26858 alt_id: CHEBI:1716 alt_id: CHEBI:15200 alt_id: CHEBI:9412 synonym: "(3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate" RELATED [ChemIDplus:] synonym: "2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Slct-3-sulfate" RELATED [ChemIDplus:] synonym: "TLC-S" RELATED [ChemIDplus:] synonym: "taurolithocholate sulfate" RELATED [IntEnz:] synonym: "3alpha-Sulfatolithocholyltaurine" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholate sulfate" RELATED [KEGG COMPOUND:] synonym: "Taurolithocholic acid 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "C26H45NO8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,29,32H" RELATED InChI [ChEBI:] xref: ChemIDplus:15324-65-9 "CAS Registry Number" xref: Beilstein:9174999 "Beilstein Registry Number" xref: KEGG COMPOUND:15324-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C03642 "KEGG COMPOUND" is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:36259 [Term] id: CHEBI:3098 name: bile acids def: "A group of steroid carboxylic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine." [] synonym: "Bile acid" RELATED [KEGG COMPOUND:] synonym: "Bile salt" RELATED [KEGG COMPOUND:] synonym: "Gallensaeuren" RELATED [ChEBI:] xref: KEGG COMPOUND:C01558 "KEGG COMPOUND" is_a: CHEBI:36078 is_a: CHEBI:24663 is_a: CHEBI:25384 [Term] id: CHEBI:36278 name: cholanic acids alt_id: CHEBI:23166 alt_id: CHEBI:23211 is_a: CHEBI:47891 relationship: has_parent_hydride CHEBI:35519 [Term] id: CHEBI:36237 name: cholanic acid synonym: "cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:25312-65-6 "CAS Registry Number" is_a: CHEBI:36278 [Term] id: CHEBI:49273 name: cholenoic acids synonym: "cholenoic acid" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:35519 is_a: CHEBI:47891 [Term] id: CHEBI:49275 name: chol-4-en-24-oic acid synonym: "chol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:3157672 "Beilstein Registry Number" is_a: CHEBI:49273 [Term] id: CHEBI:49269 name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid" RELATED [ChEBI:] synonym: "7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate" RELATED [KEGG COMPOUND:] synonym: "C24H36O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H" RELATED InChI [ChEBI:] xref: Beilstein:3171824 "Beilstein Registry Number" xref: KEGG COMPOUND:C15568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49275 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:47909 [Term] id: CHEBI:49277 name: chola-4,6-dien-24-oic acid synonym: "chola-4,6-dien-24-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:3162958 "Beilstein Registry Number" is_a: CHEBI:49273 [Term] id: CHEBI:49270 name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid synonym: "12alpha-hydroxy-3-oxochola-4,6-dienoic acid" RELATED [ChEBI:] synonym: "12alpha-Hydroxy-3-oxochola-4,6-dienoate" RELATED [KEGG COMPOUND:] synonym: "C24H34O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:3224435 "Beilstein Registry Number" xref: KEGG COMPOUND:C15569 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49277 is_a: CHEBI:47909 is_a: CHEBI:36846 [Term] id: CHEBI:23966 name: estrane synonym: "Oestran" RELATED [ChEBI:] synonym: "estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "oestrane" RELATED [JCBN:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCCC1CC[C@]3([H])[C@]2([H])CC[C@]4(C)CCC[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3125721 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:20653 name: 5alpha-estrane synonym: "5alpha-Oestran" RELATED [ChEBI:] synonym: "5alpha-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5alpha-oestrane" RELATED [JCBN:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]3([H])CC[C@]4(C)CCC[C@@]4([H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2553600 "Beilstein Registry Number" is_a: CHEBI:23966 [Term] id: CHEBI:20670 name: 5beta-estrane synonym: "5beta-Oestran" RELATED [ChEBI:] synonym: "5beta-estrane" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-oestrane" RELATED [JCBN:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]3([H])CC[C@]4(C)CCC[C@@]4([H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2553601 "Beilstein Registry Number" is_a: CHEBI:23966 [Term] id: CHEBI:36412 name: 19-norandrosterone synonym: "19-Noreoiandrosterone" RELATED [ChemIDplus:] synonym: "19-Noretiocholanolone" RELATED [ChemIDplus:] synonym: "3alpha-hydroxy-5alpha-estran-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3207262 "Beilstein Registry Number" xref: ChemIDplus:65556-19-6 "CAS Registry Number" is_a: CHEBI:26619 relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:19168 [Term] id: CHEBI:7466 name: nandrolone synonym: "(17beta)-17-hydroxyestr-4-en-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-19-nor-4-androsten-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxy-4-estren-3-one" RELATED [ChemIDplus:] synonym: "17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Norandrostenolone" RELATED [ChemIDplus:] synonym: "19-Nortestosterone" RELATED [ChemIDplus:] synonym: "4-estren-17beta-ol-3-one" RELATED [ChemIDplus:] synonym: "Nandrolone" EXACT [KEGG COMPOUND:] synonym: "C18H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@]4(C)[C@@H](O)CC[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1228044 "Gmelin Registry Number" xref: Beilstein:2055849 "Beilstein Registry Number" xref: ChemIDplus:434-22-0 "CAS Registry Number" xref: KEGG COMPOUND:434-22-0 "CAS Registry Number" xref: Beilstein:4690380 "Beilstein Registry Number" xref: KEGG COMPOUND:C07254 "KEGG COMPOUND" is_a: CHEBI:36413 relationship: has_parent_hydride CHEBI:23966 [Term] id: CHEBI:23965 name: estradiol synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "oestradiol" RELATED [ChEBI:] synonym: "C18H24O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26764 relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:36834 is_a: CHEBI:36838 [Term] id: CHEBI:17160 name: 17alpha-estradiol alt_id: CHEBI:14217 alt_id: CHEBI:23961 alt_id: CHEBI:4862 synonym: "alpha-estradiol" RELATED [ChemIDplus:] synonym: "estra-1,3,5(10)-triene-3,17alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "estradiol-17alpha" RELATED [IntEnz:] synonym: "estra-1,3,5(10)trien-3,17alpha-diol" RELATED [ChEBI:] synonym: "17alpha-Estradiol" EXACT [KEGG COMPOUND:] synonym: "Estradiol-17alpha" RELATED [KEGG COMPOUND:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:2190991 "Gmelin Registry Number" xref: ChemIDplus:2698044 "Beilstein Registry Number" xref: ChemIDplus:57-91-0 "CAS Registry Number" xref: NIST Chemistry WebBook:57-91-0 "CAS Registry Number" xref: KEGG COMPOUND:57-91-0 "CAS Registry Number" xref: KEGG COMPOUND:C02537 "KEGG COMPOUND" is_a: CHEBI:35342 is_a: CHEBI:23965 [Term] id: CHEBI:16469 name: 17beta-estradiol alt_id: CHEBI:4864 alt_id: CHEBI:14219 alt_id: CHEBI:23963 alt_id: CHEBI:42475 synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" RELATED [ChemIDplus:] synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" RELATED [NIST Chemistry WebBook:] synonym: "17beta-estradiol" EXACT [NIST Chemistry WebBook:] synonym: "17beta-oestradiol" RELATED [NIST Chemistry WebBook:] synonym: "cis-estradiol" RELATED [NIST Chemistry WebBook:] synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol" RELATED [KEGG COMPOUND:] synonym: "Estradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "beta-Estradiol" RELATED [KEGG COMPOUND:] synonym: "estradiol-17beta" RELATED [IntEnz:] synonym: "ESTRADIOL" RELATED [MSDchem:] synonym: "C18H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1914275 "Beilstein Registry Number" xref: Gmelin:290805 "Gmelin Registry Number" xref: ChemIDplus:50-28-2 "CAS Registry Number" xref: NIST Chemistry WebBook:50-28-2 "CAS Registry Number" xref: KEGG COMPOUND:50-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C00951 "KEGG COMPOUND" xref: MSDchem:EST "MSDchem" is_a: CHEBI:35343 is_a: CHEBI:50114 is_a: CHEBI:23965 [Term] id: CHEBI:4866 name: 17beta-estradiol 3-sulfate synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Estradiol-17beta 3-sulfate" RELATED [KEGG COMPOUND:] synonym: "estradiol 3-sulphate" RELATED [ChemIDplus:] synonym: "estradiol-3-sulfate" RELATED [ChemIDplus:] synonym: "C18H24O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(OS(O)(=O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:3220773 "Beilstein Registry Number" xref: ChemIDplus:481-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C08357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:16158 [Term] id: CHEBI:28744 name: 2-hydroxy-17beta-estradiol alt_id: CHEBI:19637 alt_id: CHEBI:42267 alt_id: CHEBI:1155 synonym: "(17beta)-estra-1,3,5(10)-triene-2,3,17-triol" RELATED [ChemIDplus:] synonym: "2-OH-E2" RELATED [ChemIDplus:] synonym: "2-OH-estradiol" RELATED [ChemIDplus:] synonym: "estra-1,3,5(10)-triene-2,3,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "2-OH-Estradiol" RELATED [KEGG COMPOUND:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)c(O)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2219367 "Beilstein Registry Number" xref: ChemIDplus:362-05-0 "CAS Registry Number" xref: KEGG COMPOUND:362-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C05301 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:36857 [Term] id: CHEBI:16784 name: 6beta-hydroxy-17beta-estradiol alt_id: CHEBI:20762 alt_id: CHEBI:2242 alt_id: CHEBI:12238 synonym: "estra-1,3,5(10)-triene-3,6beta,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-hydroxyestradiol-17beta" RELATED [ChEBI:] synonym: "6beta-Hydroxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "6beta-hydroxyestradiol-17beta" RELATED [IntEnz:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03935 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:36851 [Term] id: CHEBI:28955 name: 2-methoxy-17beta-estradiol alt_id: CHEBI:1187 alt_id: CHEBI:42274 alt_id: CHEBI:19675 synonym: "2-Hydroxyestradol 2-methyl ether" RELATED [ChemIDplus:] synonym: "Panzem" RELATED [ChemIDplus:] synonym: "2-Methoxyestradiol-17beta" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)c(OC)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:362-07-2 "CAS Registry Number" xref: KEGG COMPOUND:362-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C05302 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:4868 name: estramustine relationship: has_functional_parent CHEBI:16469 is_a: CHEBI:23003 [Term] id: CHEBI:31562 name: estramustine sodium phosphate relationship: has_functional_parent CHEBI:4868 is_a: CHEBI:36944 [Term] id: CHEBI:1188 name: 2-methoxy-17beta-estradiol 3-sulfate is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:4903 name: 17alpha-ethynylestradiol synonym: "17-ethinyl-3,17-estradiol" RELATED [ChemIDplus:] synonym: "17-ethinyl-3,17-oestradiol" RELATED [ChemIDplus:] synonym: "17-ethinylestradiol" RELATED [ChemIDplus:] synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "Ethinyl estradiol" RELATED [KEGG COMPOUND:] synonym: "Ethinylestradiol" RELATED [KEGG COMPOUND:] synonym: "Ethynyl estradiol" RELATED [KEGG COMPOUND:] synonym: "ethinyloestradiol" RELATED [ChemIDplus:] synonym: "C20H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2419975 "Beilstein Registry Number" xref: ChemIDplus:57-63-6 "CAS Registry Number" xref: KEGG COMPOUND:57-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C07534 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16469 [Term] id: CHEBI:27974 name: estriol alt_id: CHEBI:23969 alt_id: CHEBI:42467 alt_id: CHEBI:4869 synonym: "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol" RELATED [NIST Chemistry WebBook:] synonym: "16alpha-hydroxyestradiol" RELATED [NIST Chemistry WebBook:] synonym: "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene" RELATED [NIST Chemistry WebBook:] synonym: "Oestriol" RELATED [ChEBI:] synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "oestriol" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxyestrin" RELATED [NIST Chemistry WebBook:] synonym: "ESTRIOL" EXACT [MSDchem:] synonym: "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol" RELATED [KEGG COMPOUND:] synonym: "Estriol" EXACT [KEGG COMPOUND:] synonym: "C18H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2508172 "Beilstein Registry Number" xref: ChemIDplus:50-27-1 "CAS Registry Number" xref: NIST Chemistry WebBook:50-27-1 "CAS Registry Number" xref: KEGG DRUG:D00185 "KEGG DRUG" xref: MSDchem:ESL "MSDchem" xref: KEGG COMPOUND:50-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C05141 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:36834 is_a: CHEBI:16799 is_a: CHEBI:35343 is_a: CHEBI:50114 [Term] id: CHEBI:17263 name: estrone alt_id: CHEBI:14220 alt_id: CHEBI:23971 alt_id: CHEBI:4870 synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "follicular hormone" RELATED [NIST Chemistry WebBook:] synonym: "folliculin" RELATED [NIST Chemistry WebBook:] synonym: "oestrone" RELATED [NIST Chemistry WebBook:] synonym: "estrone" EXACT [IntEnz:] synonym: "3-Hydroxy-1,3,5(10)-estratrien-17-one" RELATED [KEGG COMPOUND:] synonym: "Estrone" EXACT [KEGG COMPOUND:] synonym: "C18H22O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1915077 "Beilstein Registry Number" xref: ChemIDplus:53-16-7 "CAS Registry Number" xref: NIST Chemistry WebBook:53-16-7 "CAS Registry Number" xref: Gmelin:542591 "Gmelin Registry Number" xref: KEGG COMPOUND:53-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C00468 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:50114 is_a: CHEBI:19168 [Term] id: CHEBI:17474 name: estrone 3-sulfate alt_id: CHEBI:4871 alt_id: CHEBI:14221 alt_id: CHEBI:23972 synonym: "17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate" RELATED [ChemIDplus:] synonym: "estrone hydrogen sulfate" RELATED [ChemIDplus:] synonym: "estrone sulfate" RELATED [ChemIDplus:] synonym: "estrone sulphate" RELATED [ChemIDplus:] synonym: "Estrone 3-sulfate" EXACT [KEGG COMPOUND:] synonym: "estrone 3-sulfate" EXACT [IntEnz:] synonym: "C18H22O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(OS(O)(=O)=O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:2399598 "Beilstein Registry Number" xref: ChemIDplus:481-97-0 "CAS Registry Number" xref: KEGG COMPOUND:C02538 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 [Term] id: CHEBI:1156 name: 2-hydroxyestrone synonym: "2,3-dihydroxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxyestrone" EXACT [KEGG COMPOUND:] synonym: "C18H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)c(O)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:362-06-1 "CAS Registry Number" xref: KEGG COMPOUND:362-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C05298 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:36857 [Term] id: CHEBI:1189 name: 2-methoxyestrone synonym: "2-Methoxyestrone" EXACT [KEGG COMPOUND:] synonym: "3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)c(OC)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:362-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C05299 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17263 [Term] id: CHEBI:1191 name: 2-methoxyestrone 3-sulfate is_a: CHEBI:16158 relationship: has_functional_parent CHEBI:17263 [Term] id: CHEBI:4873 name: estropipate relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 is_a: CHEBI:46849 [Term] id: CHEBI:8389 name: estrone sodium sulfate relationship: has_functional_parent CHEBI:17263 is_a: CHEBI:16158 [Term] id: CHEBI:34859 name: mytatrienediol synonym: "16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol" RELATED [KEGG COMPOUND:] synonym: "17-alpha-Methylestriol 3-methyl ether" RELATED [KEGG COMPOUND:] synonym: "3-methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Mytatrienediol" EXACT [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc4cc(OC)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:5108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C14242 "KEGG COMPOUND" is_a: CHEBI:17354 is_a: CHEBI:35343 relationship: has_parent_hydride CHEBI:23966 [Term] id: CHEBI:42309 name: equilin alt_id: CHEBI:42304 alt_id: CHEBI:34740 synonym: "1,3,5,7-Estratetraen-3-ol-17-one" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxyestra-1,3,5(10),7-tetraen-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-Dehydroestrone" RELATED [ChemIDplus:] synonym: "Dihydroequilenin" RELATED [ChemIDplus:] synonym: "EQUILIN" EXACT [MSDchem:] synonym: "Equilin" EXACT [KEGG COMPOUND:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2624302 "Beilstein Registry Number" xref: ChemIDplus:474-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:474-86-2 "CAS Registry Number" xref: KEGG DRUG:D04041 "KEGG DRUG" xref: LIPID MAPS:LMST02010026 "LIPID MAPS instance" xref: MSDchem:EQI "MSDchem" xref: KEGG COMPOUND:474-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C14392 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23966 is_a: CHEBI:19168 is_a: CHEBI:36834 [Term] id: CHEBI:32143 name: equilin sodium sulfate relationship: has_functional_parent CHEBI:42309 is_a: CHEBI:16158 [Term] id: CHEBI:26773 name: stigmastane synonym: "stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8170826 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:20658 name: 5alpha-stigmastane synonym: "5alpha-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3204922 "Beilstein Registry Number" is_a: CHEBI:26773 [Term] id: CHEBI:20676 name: 5beta-stigmastane synonym: "5beta-stigmastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26773 [Term] id: CHEBI:18575 name: (3beta,24R,24'R)-fucosterol epoxide is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:26773 [Term] id: CHEBI:27865 name: fucosterol alt_id: CHEBI:24120 alt_id: CHEBI:5184 synonym: "(24E)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24E)-24-n-Propylidenecholesterol" RELATED [ChemIDplus:] synonym: "(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-Stigmasta-5,24(28)-dien-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "24E-ethylidene-cholest-5-en-3beta-ol" RELATED [LIPID MAPS:] synonym: "trans-24-Ethylidenecholesterol" RELATED [NIST Chemistry WebBook:] synonym: "Fucosterin" RELATED [NIST Chemistry WebBook:] synonym: "(3beta,24E)-stigmasta-5,24(28)-dien-ol" RELATED [ChEBI:] synonym: "Fucosterol" EXACT [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C/C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:17605-67-3 "CAS Registry Number" xref: LIPID MAPS:LMST01040146 "LIPID MAPS instance" xref: KEGG COMPOUND:17605-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C08817 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:28604 name: isofucosterol alt_id: CHEBI:6016 alt_id: CHEBI:24895 relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:27693 name: sitosterol alt_id: CHEBI:26692 alt_id: CHEBI:9170 relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:28824 name: phytosterol alt_id: CHEBI:26774 alt_id: CHEBI:8195 synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytosterol" EXACT [KEGG COMPOUND:] synonym: "Stigmasterol" RELATED [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2568182 "Beilstein Registry Number" xref: ChemIDplus:83-48-7 "CAS Registry Number" xref: NIST Chemistry WebBook:83-48-7 "CAS Registry Number" xref: KEGG COMPOUND:83-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C05442 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:26773 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:26211 name: poriferastane synonym: "poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20655 name: 5alpha-poriferastane synonym: "5alpha-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3204921 "Beilstein Registry Number" is_a: CHEBI:26211 [Term] id: CHEBI:20673 name: 5beta-poriferastane synonym: "5beta-poriferastane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)CC[C@H](CC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26211 [Term] id: CHEBI:24424 name: gorgostane synonym: "gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]5([H])C[C@]5(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35341 is_a: CHEBI:35508 [Term] id: CHEBI:20654 name: 5alpha-gorgostane synonym: "5alpha-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)[C@@]5([H])C[C@]5(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:24424 [Term] id: CHEBI:20672 name: 5beta-gorgostane synonym: "5beta-gorgostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC2)[C@H](C)[C@@]5([H])C[C@]5(C)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:24424 [Term] id: CHEBI:35528 name: gonane synonym: "gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@@]1([H])[C@]3([H])CCC4CCCC[C@]4([H])[C@@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3125524 "Beilstein Registry Number" is_a: CHEBI:35508 [Term] id: CHEBI:35525 name: 5alpha-gonane synonym: "5alpha-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]3([H])CC[C@]4([H])CCC[C@@]4([H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35528 [Term] id: CHEBI:35527 name: 5beta-gonane synonym: "5beta-gonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])[C@@]3([H])CC[C@]4([H])CCC[C@@]4([H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35528 [Term] id: CHEBI:24130 name: furostan synonym: "furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20671 name: 5beta-furostan synonym: "5beta-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@@]4(C)[C@@]([H])(C[C@]5([H])OC(CCC(C)C)[C@@H](C)[C@]45[H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:24130 [Term] id: CHEBI:35534 name: 5alpha-furostan synonym: "5alpha-furostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@@]4(C)[C@@]([H])(C[C@]5([H])OC(CCC(C)C)[C@@H](C)[C@]45[H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:21375 "Beilstein Registry Number" is_a: CHEBI:24130 [Term] id: CHEBI:26745 name: spirostan synonym: "spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]6(CCC(C)CO6)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 [Term] id: CHEBI:20675 name: 5beta-spirostan synonym: "5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]3([H])CC[C@@]4(C)[C@@]([H])(C[C@]5([H])O[C@]6(CCC(C)CO6)[C@@H](C)[C@]45[H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26745 [Term] id: CHEBI:26606 name: sapogenins def: "Any of the aglycon moieties of saponins; they may be steroids or triterpenes." [] synonym: "sapogenin" RELATED [ChEBI:] is_a: CHEBI:20675 [Term] id: CHEBI:28933 name: (25R)-5beta-spirostan-3beta-ol alt_id: CHEBI:9174 alt_id: CHEBI:18536 synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(25R)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Smilagenin" RELATED [KEGG COMPOUND:] synonym: "(25R)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]45[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:126-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C08913 "KEGG COMPOUND" is_a: CHEBI:26606 [Term] id: CHEBI:15578 name: (25S)-5beta-spirostan-3beta-ol alt_id: CHEBI:178 alt_id: CHEBI:18537 alt_id: CHEBI:10854 synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5beta,25S)-spirostan-3-ol" RELATED [ChemIDplus:] synonym: "Parigenin" RELATED [ChemIDplus:] synonym: "(25S)-5beta-Spirostan-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Sarsasapogenin" RELATED [KEGG COMPOUND:] synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT [ChEBI:] synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@]45[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:91757 "Beilstein Registry Number" xref: KEGG COMPOUND:126-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C03963 "KEGG COMPOUND" xref: ChemIDplus:126-19-2 "CAS Registry Number" is_a: CHEBI:26606 [Term] id: CHEBI:35370 name: (25R)-5beta-spirostan-1beta,3alpha-diol synonym: "(25R)-5beta-spirostan-1beta,3alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(25R)-5beta-spirostane-1beta,3alpha-diol" RELATED [ChEBI:] synonym: "C27H44O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]45[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26606 [Term] id: CHEBI:15574 name: nuatigenin alt_id: CHEBI:174 alt_id: CHEBI:7646 alt_id: CHEBI:10850 alt_id: CHEBI:18529 synonym: "(22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol" RELATED [KEGG COMPOUND:] synonym: "Nuatigenin" EXACT [KEGG COMPOUND:] synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" RELATED [IntEnz:] synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" RELATED [ChEBI:] synonym: "C27H42O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]6(CC[C@@](C)(CO)O6)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6811-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C04715 "KEGG COMPOUND" is_a: CHEBI:26606 [Term] id: CHEBI:35535 name: (25R)-5beta-spirostan synonym: "(25R)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CC[C@@]2(OC1)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@]6([H])CCCC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90419 "Beilstein Registry Number" is_a: CHEBI:20675 [Term] id: CHEBI:35537 name: (25S)-5beta-spirostan synonym: "(25S)-5beta-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C)CC[C@@]2(OC1)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@]6([H])CCCC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:90420 "Beilstein Registry Number" is_a: CHEBI:20675 [Term] id: CHEBI:35538 name: 5alpha-spirostan synonym: "5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@@]4(C)[C@@]([H])(C[C@]5([H])O[C@]6(CCC(C)CO6)[C@@H](C)[C@]45[H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26745 [Term] id: CHEBI:35539 name: (25R)-5alpha-spirostan synonym: "(25R)-5alpha-spirostan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H44O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1(C)[C@@]3([H])CC[C@@]4(C)[C@@]([H])(C[C@]5([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]45[H])[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90418 "Beilstein Registry Number" is_a: CHEBI:35538 [Term] id: CHEBI:28431 name: digitogenin alt_id: CHEBI:4547 alt_id: CHEBI:23726 synonym: "(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitogenin" EXACT [KEGG COMPOUND:] synonym: "C27H44O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]5([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]45[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:94573 "Beilstein Registry Number" xref: KEGG COMPOUND:511-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C08896 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35539 is_a: CHEBI:36858 is_a: CHEBI:36836 is_a: CHEBI:38090 [Term] id: CHEBI:22934 name: bufanolide synonym: "bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 is_a: CHEBI:26766 [Term] id: CHEBI:20661 name: 5beta-bufanolide synonym: "5beta-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:22934 [Term] id: CHEBI:38344 name: hellebrigenin synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Bufotalidin" RELATED [ChemIDplus:] synonym: "Gellebrigenin" RELATED [ChemIDplus:] synonym: "C24H32O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]4(O)C[C@@H](O)CC[C@]24C=O)C5=COC(=O)C=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:465-90-7 "CAS Registry Number" xref: Beilstein:56259 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:20661 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:36862 is_a: CHEBI:38149 [Term] id: CHEBI:35540 name: 5alpha-bufanolide synonym: "5alpha-bufanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H38O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(=O)OC1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CC[C@@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:22934 [Term] id: CHEBI:37417 name: scillirosidin synonym: "6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H34O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]3([H])[C@@]4(C)CC[C@H](O)C=C4[C@@H](C[C@@]23C)OC(C)=O)C5=COC(=O)C=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H36O6/c1-16(28)33-21-14-26(4)22(24(2)10-7-18(29)13-20(21)24)9-11-25(3)19(8-12-27(25,26)31)17-5-6-23(30)32-15-17/h5-6,13,15,18-19,21-22,29,31H,7-12,14H2,1-4H3/t18-,19+,21+,22+,24-,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:507-59-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:22934 [Term] id: CHEBI:38248 name: scillarenin synonym: "3beta,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cardiogenin" RELATED [ChemIDplus:] synonym: "Scillarenin A" RELATED [ChemIDplus:] synonym: "beta-Scillarenin" RELATED [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C5=COC(=O)C=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:465-22-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:22934 is_a: CHEBI:36836 is_a: CHEBI:36862 [Term] id: CHEBI:35543 name: cardanolide synonym: "cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35508 is_a: CHEBI:26766 [Term] id: CHEBI:35541 name: 5alpha-cardanolide synonym: "5alpha-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CC[C@@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35543 [Term] id: CHEBI:35542 name: 5beta-cardanolide synonym: "5beta-cardanolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(COC(=O)C1)[C@@]2([H])CC[C@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35543 [Term] id: CHEBI:37665 name: sarmentogenin synonym: "11-alpha-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "3beta,11alpha,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)CC5)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:76-28-8 "CAS Registry Number" xref: Beilstein:96477 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:19129 is_a: CHEBI:36862 [Term] id: CHEBI:42098 name: digoxigenin alt_id: CHEBI:38020 alt_id: CHEBI:42096 synonym: "3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1672-46-4 "CAS Registry Number" is_a: CHEBI:36847 is_a: CHEBI:36836 is_a: CHEBI:36862 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:42219 name: digitoxigenin alt_id: CHEBI:42214 alt_id: CHEBI:38073 synonym: "3beta,14-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cerberigenin" RELATED [ChemIDplus:] synonym: "Echujetin" RELATED [ChemIDplus:] synonym: "Evonogenin" RELATED [ChemIDplus:] synonym: "Thevetigenin" RELATED [ChemIDplus:] synonym: "C23H34O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:143-62-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 [Term] id: CHEBI:28544 name: digitoxin alt_id: CHEBI:23728 alt_id: CHEBI:4549 synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Crystodigin (TN)" RELATED [KEGG DRUG:] synonym: "Digitoxoside" RELATED [ChemIDplus:] synonym: "Digitoxin" EXACT [KEGG COMPOUND:] synonym: "C41H64O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:71-63-6 "CAS Registry Number" xref: Beilstein:76678 "Beilstein Registry Number" xref: KEGG DRUG:D00297 "KEGG DRUG" xref: KEGG COMPOUND:71-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C06955 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:42219 [Term] id: CHEBI:7522 name: neriifolin synonym: "3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Digitoxigenin 3-(alpha-L-thevetoside)" RELATED [KEGG COMPOUND:] synonym: "Neriifolin" EXACT [KEGG COMPOUND:] synonym: "C30H46O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100752 "Beilstein Registry Number" xref: ChemIDplus:466-07-9 "CAS Registry Number" xref: KEGG COMPOUND:466-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C08876 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:42219 is_a: CHEBI:38147 [Term] id: CHEBI:38092 name: cardenolide glycosides alt_id: CHEBI:38082 alt_id: CHEBI:38080 alt_id: CHEBI:23035 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:28503 name: gitoxin alt_id: CHEBI:24251 alt_id: CHEBI:5365 synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Gitoxigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "Gitoxin" EXACT [KEGG COMPOUND:] synonym: "C41H64O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4562-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C08866 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38105 [Term] id: CHEBI:28143 name: digitalin alt_id: CHEBI:4546 alt_id: CHEBI:23725 synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glucostrospeside" RELATED [ChemIDplus:] synonym: "Digitalin" EXACT [KEGG COMPOUND:] synonym: "Gitoxigenin 3-O-glucosyldigitaloside" RELATED [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](OC)[C@H]6O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:752-61-4 "CAS Registry Number" xref: KEGG COMPOUND:752-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C08862 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38105 [Term] id: CHEBI:27614 name: diginatin alt_id: CHEBI:4545 alt_id: CHEBI:23724 synonym: "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diginatigenin 3-O-tridigitoxoside" RELATED [KEGG COMPOUND:] synonym: "Diginatin" EXACT [KEGG COMPOUND:] synonym: "C41H64O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:52589-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C08861 "KEGG COMPOUND" is_a: CHEBI:38092 relationship: has_functional_parent CHEBI:38095 [Term] id: CHEBI:38095 name: diginatigenin synonym: "3beta,12beta,14,16beta-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1666888 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36847 is_a: CHEBI:36862 is_a: CHEBI:17354 [Term] id: CHEBI:38105 name: gitoxigenin synonym: "16beta-Hydroxydigitoxigenin" RELATED [ChemIDplus:] synonym: "3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:545-26-6 "CAS Registry Number" xref: Beilstein:96483 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:17354 [Term] id: CHEBI:38148 name: cannogenin synonym: "3beta,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H32O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C5=CC(=O)OC5)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1299269 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:38149 [Term] id: CHEBI:38178 name: strophanthidin synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta-Hydroxy-19-oxodigitoxigenin" RELATED [ChemIDplus:] synonym: "Convallatoxigenin" RELATED [ChemIDplus:] synonym: "Corchorgenin" RELATED [ChemIDplus:] synonym: "Corchorin" RELATED [ChemIDplus:] synonym: "Corchoside A aglycon" RELATED [ChemIDplus:] synonym: "Corchsularin" RELATED [ChemIDplus:] synonym: "Erysimupicrone" RELATED [ChemIDplus:] synonym: "Strophanthidin K" RELATED [ChemIDplus:] synonym: "Strophanthidine" RELATED [ChemIDplus:] synonym: "C23H32O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C5=CC(=O)OC5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:66-28-4 "CAS Registry Number" xref: Beilstein:97859 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:38195 is_a: CHEBI:38149 [Term] id: CHEBI:38243 name: bipindogenin synonym: "3beta,5,11alpha,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C5=CC(=O)OC5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:56536 "Beilstein Registry Number" is_a: CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:19129 is_a: CHEBI:36862 [Term] id: CHEBI:38405 name: antiogenin synonym: "3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C5=CC(=O)OC5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1692913 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35542 is_a: CHEBI:36836 is_a: CHEBI:38195 is_a: CHEBI:36847 is_a: CHEBI:36862 [Term] id: CHEBI:46615 name: adonitoxigenin synonym: "3beta,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glaucorigenin" RELATED [ChemIDplus:] synonym: "C23H32O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C5=CC(=O)OC5)[C@]1(CC[C@H](O)C2)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:468-17-7 "CAS Registry Number" xref: Beilstein:56480 "Beilstein Registry Number" is_a: CHEBI:36836 is_a: CHEBI:36862 is_a: CHEBI:17354 is_a: CHEBI:38149 relationship: has_parent_hydride CHEBI:35542 [Term] id: CHEBI:35726 name: aza-steroids def: "An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen." [] synonym: "aza-steroid" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:35788 name: seco-steroids is_a: CHEBI:35341 [Term] id: CHEBI:36818 name: seco-cholestanes is_a: CHEBI:35788 [Term] id: CHEBI:36819 name: seco-ergostanes is_a: CHEBI:35788 [Term] id: CHEBI:47891 name: steroid acids is_a: CHEBI:35341 is_a: CHEBI:33575 [Term] id: CHEBI:50156 name: canrenoic acid synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid" RELATED [IUPAC:] synonym: "acido canrenoico" RELATED INN [ChemIDplus:] synonym: "acide canrenoique" RELATED INN [ChemIDplus:] synonym: "acidum canrenoicum" RELATED INN [ChemIDplus:] synonym: "canrenoic acid" RELATED INN [ChemIDplus:] synonym: "C22H30O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@@]4(O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:4138-96-9 "CAS Registry Number" xref: Beilstein:6234486 "Beilstein Registry Number" is_a: CHEBI:47891 relationship: is_conjugate_acid_of CHEBI:50159 [Term] id: CHEBI:26761 name: steroid antibiotic is_a: CHEBI:49319 is_a: CHEBI:35341 [Term] id: CHEBI:50160 name: steroid acid anions is_a: CHEBI:35341 [Term] id: CHEBI:50159 name: canrenoate synonym: "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate" RELATED [IUPAC:] synonym: "C22H29O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC4=CC(=O)CC[C@]24C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1/fC22H29O4/q-1" RELATED InChI [ChEBI:] xref: Beilstein:6282718 "Beilstein Registry Number" is_a: CHEBI:50160 relationship: is_conjugate_base_of CHEBI:50156 [Term] id: CHEBI:26766 name: steroid lactones is_a: CHEBI:25000 is_a: CHEBI:35341 [Term] id: CHEBI:27984 name: ajugalactone alt_id: CHEBI:22276 alt_id: CHEBI:2526 synonym: "(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Ajugalactone" EXACT [KEGG COMPOUND:] synonym: "C29H40O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC(=O)[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:42975-12-2 "CAS Registry Number" xref: Beilstein:7400413 "Beilstein Registry Number" xref: KEGG COMPOUND:42975-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C08810 "KEGG COMPOUND" is_a: CHEBI:26766 is_a: CHEBI:36854 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:48070 is_a: CHEBI:26118 [Term] id: CHEBI:29012 name: cyasterone alt_id: CHEBI:23440 alt_id: CHEBI:3984 synonym: "(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyasteron" RELATED [ChemIDplus:] synonym: "Cyasterone" EXACT [KEGG COMPOUND:] synonym: "C29H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]5(C[C@@H](O)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OC(=O)[C@H]5C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:17086-76-9 "CAS Registry Number" xref: KEGG COMPOUND:17086-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C08816 "KEGG COMPOUND" is_a: CHEBI:26766 is_a: CHEBI:35344 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:2364 name: abrusoside A synonym: "(22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Abrusoside A" EXACT [KEGG COMPOUND:] synonym: "C36H54O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]2([H])CC[C@@]3(C)[C@]4([H])CC[C@@]5([H])[C@@](C)([C@H](CC[C@@]56C[C@@]46CC[C@]23C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:124962-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C08920 "KEGG COMPOUND" is_a: CHEBI:26766 [Term] id: CHEBI:47880 name: steroid esters alt_id: CHEBI:26762 synonym: "steroid ester" RELATED [ChEBI:] is_a: CHEBI:35701 is_a: CHEBI:35341 [Term] id: CHEBI:47887 name: steroid acid esters synonym: "steroid acid ester" RELATED [ChEBI:] is_a: CHEBI:47880 [Term] id: CHEBI:35915 name: sterol esters alt_id: CHEBI:26770 alt_id: CHEBI:9269 alt_id: CHEBI:26772 alt_id: CHEBI:13220 synonym: "Sterol ester" RELATED [KEGG COMPOUND:] synonym: "Steryl ester" RELATED [KEGG COMPOUND:] synonym: "steryl ester" RELATED [IntEnz:] xref: KEGG COMPOUND:C01958 "KEGG COMPOUND" is_a: CHEBI:47880 [Term] id: CHEBI:16158 name: steroid sulfates alt_id: CHEBI:26760 alt_id: CHEBI:15110 alt_id: CHEBI:9264 is_a: CHEBI:26819 is_a: CHEBI:25704 is_a: CHEBI:35915 [Term] id: CHEBI:36078 name: bile acids and derivatives alt_id: CHEBI:22867 def: "A group of steroid carboxylic acids and their derivatives occuring in bile." [] synonym: "bile acids and derivatives" EXACT [LIPID MAPS:] xref: LIPID MAPS:LMST04 "LIPID MAPS class" is_a: CHEBI:35341 [Term] id: CHEBI:36249 name: bile acid conjugates def: "Glycine or taurine amides of bile acids." [] synonym: "bile acid conjugate" RELATED [ChEBI:] is_a: CHEBI:36078 [Term] id: CHEBI:23219 name: bile acid taurine conjugates def: "Amides of bile acids with taurine." [] is_a: CHEBI:36249 relationship: has_functional_parent CHEBI:15891 [Term] id: CHEBI:36257 name: taurocholate synonym: "2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO7S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/fC26H44NO7S/h27H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3919947 "Beilstein Registry Number" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:28865 relationship: is_part_of CHEBI:36276 [Term] id: CHEBI:9407 name: taurochenodeoxycholate synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Taurochenodeoxycholate" EXACT [KEGG COMPOUND:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/fC26H44NO6S/h27H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3919127 "Beilstein Registry Number" xref: KEGG COMPOUND:C05465 "KEGG COMPOUND" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:16525 [Term] id: CHEBI:17179 name: taurolithocholate alt_id: CHEBI:26857 alt_id: CHEBI:15199 synonym: "2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "taurolithocholate" EXACT [IntEnz:] synonym: "C26H44NO5S" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/fC26H44NO5S/h27H/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C02592 "KEGG COMPOUND" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:36259 [Term] id: CHEBI:36261 name: taurodeoxycholate synonym: "2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H44NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/fC26H44NO6S/h27H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3919126 "Beilstein Registry Number" is_a: CHEBI:23219 relationship: is_conjugate_base_of CHEBI:9410 [Term] id: CHEBI:36255 name: bile acid glycine conjugates def: "Amides of bile acids with glycine." [] is_a: CHEBI:36249 [Term] id: CHEBI:29746 name: glycocholate alt_id: CHEBI:14345 alt_id: CHEBI:24377 synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "glycocholate" EXACT [IntEnz:] synonym: "C26H42NO6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/fC26H42NO6/h27H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3739464 "Beilstein Registry Number" xref: ChEBI:C01921 "KEGG COMPOUND" is_a: CHEBI:36255 relationship: is_part_of CHEBI:36273 relationship: is_conjugate_base_of CHEBI:17687 [Term] id: CHEBI:36252 name: glycochenodeoxycholate synonym: "N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42NO5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/fC26H42NO5/h27H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3730023 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:36274 is_a: CHEBI:36255 [Term] id: CHEBI:36277 name: bile acid salts def: "Salts of bile acids." [] synonym: "bile acid salts" EXACT [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:24868 [Term] id: CHEBI:9177 name: sodium deoxycholate synonym: "Sodium deoxycholate" EXACT [KEGG COMPOUND:] synonym: "deoxycholate sodium" RELATED [ChemIDplus:] synonym: "deoxycholic acid sodium salt" RELATED [ChemIDplus:] synonym: "desoxycholate sodium" RELATED [ChemIDplus:] synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 7-deoxycholate" RELATED [ChemIDplus:] synonym: "sodium desoxycholate" RELATED [ChemIDplus:] synonym: "C24H39NaO4" RELATED FORMULA [ChEBI:] synonym: "C24H39O4.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1/fC24H39O4.Na/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1775786 "Gmelin Registry Number" xref: ChemIDplus:302-95-4 "CAS Registry Number" xref: KEGG COMPOUND:302-95-4 "CAS Registry Number" xref: Beilstein:3643164 "Beilstein Registry Number" xref: KEGG COMPOUND:C11171 "KEGG COMPOUND" is_a: CHEBI:36277 [Term] id: CHEBI:22868 name: bile salts def: "The sodium salts of the conjugate of any bile acid with either glycine or taurine." [] synonym: "bile salt" RELATED [ChEBI:] is_a: CHEBI:36078 is_a: CHEBI:38700 [Term] id: CHEBI:36273 name: sodium glycocholate synonym: "N-choloylglycine, monosodium salt" RELATED [ChemIDplus:] synonym: "glycocholate sodium" RELATED [ChemIDplus:] synonym: "glycocholate sodium salt" RELATED [ChemIDplus:] synonym: "glycocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "monosodium glycocholic acid" RELATED [ChemIDplus:] synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium glycocholate" EXACT [ChemIDplus:] synonym: "C26H42NNaO6" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1/fC26H42NO6.Na/h27H;/q-1;m" RELATED InChI [ChEBI:] xref: Beilstein:3854517 "Beilstein Registry Number" xref: ChemIDplus:863-57-0 "CAS Registry Number" is_a: CHEBI:22868 [Term] id: CHEBI:36276 name: sodium taurocholate synonym: "monosodium N-choloyltaurinate" RELATED [ChemIDplus:] synonym: "sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium taurocholate" EXACT [ChemIDplus:] synonym: "taurocholate sodium" RELATED [ChemIDplus:] synonym: "taurocholate sodium salt" RELATED [ChemIDplus:] synonym: "taurocholic acid sodium salt" RELATED [ChemIDplus:] synonym: "C26H44NNaO7S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1/fC26H44NO7S.Na/h27H;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:145-42-6 "CAS Registry Number" xref: Beilstein:3901620 "Beilstein Registry Number" is_a: CHEBI:22868 [Term] id: CHEBI:35350 name: hydroxy steroids alt_id: CHEBI:5814 alt_id: CHEBI:24748 synonym: "hydroxy steroid" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:23897 name: ecdysteroids is_a: CHEBI:35350 is_a: CHEBI:35789 [Term] id: CHEBI:26124 name: phytosteroids is_a: CHEBI:35350 [Term] id: CHEBI:22921 name: brassinosteroids is_a: CHEBI:26124 [Term] id: CHEBI:27722 name: 24-epi-brassinolide alt_id: CHEBI:1308 alt_id: CHEBI:19808 synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "24-epi-Brassinolide" EXACT [KEGG COMPOUND:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11049 "KEGG COMPOUND" is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:22921 [Term] id: CHEBI:28277 name: brassinolide alt_id: CHEBI:3169 alt_id: CHEBI:22920 synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone" RELATED [IUPAC:] synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Brassinolide" EXACT [KEGG COMPOUND:] synonym: "C28H48O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3633298 "Beilstein Registry Number" xref: ChemIDplus:72962-43-7 "CAS Registry Number" xref: LIPID MAPS:LMST01140001 "LIPID MAPS instance" xref: KEGG COMPOUND:72962-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C08814 "KEGG COMPOUND" is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:26157 is_a: CHEBI:22921 is_a: CHEBI:26158 [Term] id: CHEBI:23051 name: castasterone synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one" RELATED [ChemIDplus:] synonym: "C28H48O5" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3657132 "Beilstein Registry Number" xref: ChemIDplus:80736-41-0 "CAS Registry Number" xref: LIPID MAPS:LMST01030129 "LIPID MAPS instance" is_a: CHEBI:22921 is_a: CHEBI:36858 is_a: CHEBI:36835 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:36883 is_a: CHEBI:26157 [Term] id: CHEBI:20712 name: 6-deoxocastasterone synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H50O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5097016 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030127 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:23051 [Term] id: CHEBI:20760 name: 6alpha-hydroxy-6-deoxocastasterone synonym: "(22R,23R)-5alpha-campestane-2alpha,3alpha,6alpha,22,23-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "6alpha-Hydroxycastasterone" RELATED [LIPID MAPS:] synonym: "C28H50O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8075141 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030128 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:23051 is_a: CHEBI:36850 [Term] id: CHEBI:23057 name: cathasterone synonym: "(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-oxo-campestan-3beta,22R-diol" RELATED [LIPID MAPS:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7416517 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030132 "LIPID MAPS instance" is_a: CHEBI:26124 is_a: CHEBI:36836 is_a: CHEBI:36863 is_a: CHEBI:36883 [Term] id: CHEBI:20714 name: 6-deoxycathasterone synonym: "(22S)-5alpha-campestane-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Deoxocathasterone" RELATED [LIPID MAPS:] synonym: "C28H50O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7878139 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030124 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:23057 [Term] id: CHEBI:26118 name: phytoecdysteroids is_a: CHEBI:26124 [Term] id: CHEBI:27495 name: inokosterone alt_id: CHEBI:24831 alt_id: CHEBI:5925 synonym: "(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Inokosterone" EXACT [KEGG COMPOUND:] synonym: "C27H44O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:15130-85-5 "CAS Registry Number" xref: Beilstein:7753493 "Beilstein Registry Number" xref: KEGG COMPOUND:15130-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C08819 "KEGG COMPOUND" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:36863 is_a: CHEBI:26118 [Term] id: CHEBI:27620 name: makisterone B alt_id: CHEBI:6648 alt_id: CHEBI:25113 synonym: "(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Makisterone B" EXACT [KEGG COMPOUND:] synonym: "C28H46O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:20512-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C08829 "KEGG COMPOUND" is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:28688 name: podecdysone B alt_id: CHEBI:8276 alt_id: CHEBI:26165 synonym: "[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C3=C(CC2=O)C4=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]4(C)CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:28485 name: polypodine B alt_id: CHEBI:26198 alt_id: CHEBI:8316 synonym: "(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one" RELATED [ChemIDplus:] synonym: "Polypodine B" EXACT [KEGG COMPOUND:] synonym: "C27H44O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4770654 "Beilstein Registry Number" xref: ChemIDplus:18069-14-2 "CAS Registry Number" xref: KEGG COMPOUND:18069-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C08834 "KEGG COMPOUND" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36852 is_a: CHEBI:36883 is_a: CHEBI:38195 is_a: CHEBI:26118 [Term] id: CHEBI:28135 name: ponasterone A alt_id: CHEBI:26210 alt_id: CHEBI:8331 synonym: "(22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "25-Deoxycedysterone" RELATED [ChemIDplus:] synonym: "Ponasterone A" EXACT [KEGG COMPOUND:] synonym: "C27H44O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)[C@H](O)CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2422988 "Beilstein Registry Number" xref: KEGG COMPOUND:13408-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C08835 "KEGG COMPOUND" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36863 is_a: CHEBI:36883 is_a: CHEBI:26118 [Term] id: CHEBI:27709 name: poststerone alt_id: CHEBI:26215 alt_id: CHEBI:8344 synonym: "2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Poststerone" EXACT [KEGG COMPOUND:] synonym: "C21H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10162-99-9 "CAS Registry Number" xref: KEGG COMPOUND:10162-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C08837 "KEGG COMPOUND" is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36883 is_a: CHEBI:36885 is_a: CHEBI:26118 [Term] id: CHEBI:26661 name: shidasterone synonym: "22,25-Oxido-5beta-cholest-7-en-6-one-2beta,3beta,14alpha,20-tetrol" RELATED [ChemIDplus:] synonym: "2beta,3beta,14,20-tetrahydroxy-22,25-epoxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H42O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]24C)[C@@](C)(O)C5CCC(C)(C)O5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26361-67-1 "CAS Registry Number" is_a: CHEBI:26118 is_a: CHEBI:36859 is_a: CHEBI:36836 is_a: CHEBI:36861 is_a: CHEBI:36854 is_a: CHEBI:36883 [Term] id: CHEBI:26863 name: teasterone synonym: "(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one" RELATED [IUPAC:] synonym: "6-oxo-campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "C28H50O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5305497 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030121 "LIPID MAPS instance" is_a: CHEBI:26124 is_a: CHEBI:36836 is_a: CHEBI:36863 is_a: CHEBI:36866 is_a: CHEBI:36883 [Term] id: CHEBI:20000 name: 3-dehydroteasterone synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione" RELATED [IUPAC:] synonym: "3,6-dioxo-Campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "C28H46O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3630917 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030131 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:26863 is_a: CHEBI:47788 [Term] id: CHEBI:20716 name: 6-deoxoteasterone synonym: "(22R,23R)-5alpha-campestane-3beta,22,23-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol" RELATED [IUPAC:] synonym: "6-deoxyteasterone" RELATED [ChEBI:] synonym: "Campestan-3beta,22R,23R-triol" RELATED [LIPID MAPS:] synonym: "C28H50O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7691532 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030120 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:26863 [Term] id: CHEBI:20710 name: 3-dehydro-6-deoxoteasterone synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one" RELATED [IUPAC:] synonym: "3-oxo-campestan-22R,23R-diol" RELATED [LIPID MAPS:] synonym: "C28H48O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7387822 "Beilstein Registry Number" xref: LIPID MAPS:LMST01030125 "LIPID MAPS instance" relationship: has_functional_parent CHEBI:26863 is_a: CHEBI:47788 [Term] id: CHEBI:26125 name: phytosterols is_a: CHEBI:15889 is_a: CHEBI:26124 [Term] id: CHEBI:17030 name: cycloartenol alt_id: CHEBI:14044 alt_id: CHEBI:20841 alt_id: CHEBI:3995 synonym: "9beta,19-cyclolanost-24-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloartenol" EXACT [IntEnz:] synonym: "9beta,19-Cyclo-24-lanosten-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Cycloartenol" EXACT [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CC\\C=C(\\C)C)[C@@]4(C)CC[C@]35C[C@]15CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:469-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01902 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:20265 is_a: CHEBI:25872 is_a: CHEBI:35348 is_a: CHEBI:26125 [Term] id: CHEBI:19813 name: 24-methylenecycloartenol is_a: CHEBI:26125 relationship: has_functional_parent CHEBI:17030 [Term] id: CHEBI:23454 name: cycloaudenol is_a: CHEBI:26125 is_a: CHEBI:25872 is_a: CHEBI:35348 [Term] id: CHEBI:23502 name: cyclosadol is_a: CHEBI:26125 is_a: CHEBI:35348 is_a: CHEBI:25872 [Term] id: CHEBI:27173 name: typhasterol is_a: CHEBI:26125 [Term] id: CHEBI:20717 name: 6-deoxytyphasterol relationship: has_functional_parent CHEBI:27173 [Term] id: CHEBI:36834 name: 3-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:15889 name: sterols alt_id: CHEBI:9266 alt_id: CHEBI:26771 alt_id: CHEBI:13688 alt_id: CHEBI:15114 def: "Natural products derived from the steroid skeleton and containing a hydroxy group in the 3 position, closely related to cholestan-3-ol." [] synonym: "3-hydroxysteroids" RELATED [ChEBI:] synonym: "sterols" EXACT IUPAC_NAME [IUPAC:] synonym: "Sterol" RELATED [KEGG COMPOUND:] synonym: "a sterol" RELATED [IntEnz:] synonym: "sterol" RELATED [IntEnz:] xref: KEGG COMPOUND:C00370 "KEGG COMPOUND" xref: LIPID MAPS:LMST01 "LIPID MAPS class" is_a: CHEBI:36834 [Term] id: CHEBI:35347 name: 3alpha-sterols alt_id: CHEBI:20240 alt_id: CHEBI:1715 synonym: "3alpha-hydroxysteroids" RELATED [ChEBI:] synonym: "3alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03072 "KEGG COMPOUND" is_a: CHEBI:15889 is_a: CHEBI:36835 [Term] id: CHEBI:35348 name: 3beta-sterols alt_id: CHEBI:20248 alt_id: CHEBI:1725 synonym: "3beta-hydroxysteroids" RELATED [ChEBI:] synonym: "3beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02945 "KEGG COMPOUND" is_a: CHEBI:15889 is_a: CHEBI:36836 [Term] id: CHEBI:16521 name: lanosterol alt_id: CHEBI:43584 alt_id: CHEBI:14500 alt_id: CHEBI:6374 alt_id: CHEBI:25011 synonym: "(3beta)-lanosta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "LANOSTEROL" EXACT [MSDchem:] synonym: "lanosterol" EXACT [IntEnz:] synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Lanosterol" EXACT [KEGG COMPOUND:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC3)[C@H](C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2226449 "Beilstein Registry Number" xref: ChemIDplus:79-63-0 "CAS Registry Number" xref: MSDchem:LAN "MSDchem" xref: KEGG COMPOUND:79-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C01724 "KEGG COMPOUND" xref: LIPID MAPS:LMST01010017 "LIPID MAPS instance" is_a: CHEBI:35348 is_a: CHEBI:26893 relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:18364 name: 14-demethyllanosterol alt_id: CHEBI:11921 alt_id: CHEBI:19151 alt_id: CHEBI:755 synonym: "(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol" RELATED [ChemIDplus:] synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethylzymosterol" RELATED [ChemIDplus:] synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [IntEnz:] synonym: "14-Demethyllanosterol" EXACT [KEGG COMPOUND:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC3)[C@H](C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2302110 "Beilstein Registry Number" xref: ChemIDplus:7448-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C05108 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16521 [Term] id: CHEBI:28113 name: 24,25-dihydrolanosterol alt_id: CHEBI:19807 alt_id: CHEBI:1303 synonym: "lanost-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24,25-Dihydrolanosterol" EXACT [KEGG COMPOUND:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC3)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2224904 "Beilstein Registry Number" xref: LIPID MAPS:LMST01010087 "LIPID MAPS instance" xref: KEGG COMPOUND:C05109 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16521 [Term] id: CHEBI:17168 name: 5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:20643 alt_id: CHEBI:2138 alt_id: CHEBI:12169 synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "gamma-Cholesterol" RELATED [ChemIDplus:] synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Lathosterol" RELATED [KEGG COMPOUND:] synonym: "5alpha-cholest-7-en-3beta-ol" EXACT [IntEnz:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:80-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C01189 "KEGG COMPOUND" is_a: CHEBI:35348 [Term] id: CHEBI:16608 name: 5alpha-cholest-8-en-3beta-ol alt_id: CHEBI:20645 alt_id: CHEBI:12170 alt_id: CHEBI:2139 synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [ChEBI:] synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [IntEnz:] synonym: "5alpha-Cholest-8-en-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Cholestenol" RELATED [KEGG COMPOUND:] synonym: "Zymostenol" RELATED [KEGG COMPOUND:] synonym: "C27H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:566-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C03845 "KEGG COMPOUND" is_a: CHEBI:35348 [Term] id: CHEBI:17038 name: 24-methylidene-5alpha-cholest-8-en-3beta-ol alt_id: CHEBI:11663 alt_id: CHEBI:1306 alt_id: CHEBI:19811 synonym: "24-methylidene-5alpha-cholest-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" RELATED [IntEnz:] synonym: "24-Methylene-5alpha-cholest-8-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" RELATED [ChEBI:] synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04525 "KEGG COMPOUND" is_a: CHEBI:16608 [Term] id: CHEBI:36835 name: 3alpha-hydroxy steroids is_a: CHEBI:36834 [Term] id: CHEBI:48732 name: 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol synonym: "5beta-cholestan-3alpha,7alpha,12alpha,24,27-pentol" RELATED [ChEBI:] synonym: "5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36852 is_a: CHEBI:48887 [Term] id: CHEBI:48735 name: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al" RELATED [ChEBI:] synonym: "C27H46O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36835 is_a: CHEBI:36843 is_a: CHEBI:36846 is_a: CHEBI:36865 is_a: CHEBI:36884 is_a: CHEBI:48887 [Term] id: CHEBI:36836 name: 3beta-hydroxy steroids is_a: CHEBI:36834 [Term] id: CHEBI:36838 name: 17-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:35342 name: 17alpha-hydroxy steroids alt_id: CHEBI:19174 alt_id: CHEBI:782 alt_id: CHEBI:13585 synonym: "17-alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "a 17alpha-hydroxysteroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C03336 "KEGG COMPOUND" is_a: CHEBI:36838 [Term] id: CHEBI:35343 name: 17beta-hydroxy steroids alt_id: CHEBI:794 alt_id: CHEBI:19176 synonym: "17beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03051 "KEGG COMPOUND" is_a: CHEBI:36838 [Term] id: CHEBI:7627 name: norethisterone synonym: "17-ethynyl-17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "17alpha-ethinyl-19-nortestosterone" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-ethinylestra-4-en-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one" RELATED [KEGG COMPOUND:] synonym: "19-Norethisterone" RELATED [KEGG COMPOUND:] synonym: "19-nor-17alpha-ethynyltestosterone" RELATED [NIST Chemistry WebBook:] synonym: "4-estren-17alpha-ethynyl-17beta-ol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Camila" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Micronor" RELATED [KEGG DRUG:] synonym: "Norethindrone" RELATED [KEGG COMPOUND:] synonym: "Norethisteron" RELATED [ChemIDplus:] synonym: "Primolut-N" RELATED [KEGG DRUG:] synonym: "norethisterone" RELATED INN [ChEBI:] synonym: "norethisterone" RELATED INN [KEGG DRUG:] synonym: "norethisteronum" RELATED INN [ChemIDplus:] synonym: "noretisterona" RELATED INN [ChemIDplus:] synonym: "C20H26O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1915671 "Beilstein Registry Number" xref: ChemIDplus:68-22-4 "CAS Registry Number" xref: KEGG COMPOUND:68-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:68-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C05028 "KEGG COMPOUND" xref: KEGG DRUG:D00182 "KEGG DRUG" xref: DrugBank:DB00717 "DrugBank" is_a: CHEBI:35343 [Term] id: CHEBI:36840 name: 16-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:16799 name: 16alpha-hydroxy steroids alt_id: CHEBI:19165 alt_id: CHEBI:13584 alt_id: CHEBI:778 alt_id: CHEBI:11333 synonym: "16alpha-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "16alpha-hydroxysteroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C01090 "KEGG COMPOUND" is_a: CHEBI:36840 [Term] id: CHEBI:17354 name: 16beta-hydroxy steroids alt_id: CHEBI:779 alt_id: CHEBI:19166 alt_id: CHEBI:11334 synonym: "16beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "16beta-hydroxysteroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C03050 "KEGG COMPOUND" is_a: CHEBI:36840 [Term] id: CHEBI:36841 name: 11-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:19129 name: 11alpha-hydroxy steroids is_a: CHEBI:36841 [Term] id: CHEBI:35346 name: 11beta-hydroxy steroids alt_id: CHEBI:19134 alt_id: CHEBI:738 alt_id: CHEBI:13774 synonym: "11beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] synonym: "an 11beta-hydroxysteroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C01058 "KEGG COMPOUND" is_a: CHEBI:36841 [Term] id: CHEBI:36842 name: 19-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36844 name: 7-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36843 name: 7alpha-hydroxy steroids is_a: CHEBI:36844 [Term] id: CHEBI:35349 name: 7beta-hydroxy steroids alt_id: CHEBI:20802 alt_id: CHEBI:13202 alt_id: CHEBI:2297 synonym: "A 7beta-hydroxysteroid" RELATED [IntEnz:] synonym: "7beta-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02956 "KEGG COMPOUND" is_a: CHEBI:36844 [Term] id: CHEBI:36845 name: 12-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36846 name: 12alpha-hydroxy steroids is_a: CHEBI:36845 [Term] id: CHEBI:36847 name: 12beta-hydroxy steroids is_a: CHEBI:36845 [Term] id: CHEBI:36848 name: 5-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:38194 name: 5alpha-hydroxy steroids synonym: "5alpha-hydroxy steroid" RELATED [ChEBI:] is_a: CHEBI:36848 [Term] id: CHEBI:38195 name: 5beta-hydroxy steroids synonym: "5beta-hydroxy steroid" RELATED [ChEBI:] is_a: CHEBI:36848 [Term] id: CHEBI:36849 name: 6-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36850 name: 6alpha-hydroxy steroids is_a: CHEBI:36849 [Term] id: CHEBI:36851 name: 6beta-hydroxy steroids is_a: CHEBI:36849 [Term] id: CHEBI:36852 name: 26-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36853 name: hydroxy seco-steroids is_a: CHEBI:35350 [Term] id: CHEBI:36854 name: 20-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36855 name: 18-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36857 name: 2-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36858 name: 2alpha-hydroxy steroids is_a: CHEBI:36857 [Term] id: CHEBI:36859 name: 2beta-hydroxy steroids is_a: CHEBI:36857 [Term] id: CHEBI:36860 name: 14-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36861 name: 14alpha-hydroxy steroids is_a: CHEBI:36860 [Term] id: CHEBI:36862 name: 14beta-hydroxy steroids is_a: CHEBI:36860 [Term] id: CHEBI:36863 name: 22-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36864 name: 25-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36865 name: 24-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:36866 name: 23-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:37914 name: 27-hydroxy steroids is_a: CHEBI:35350 [Term] id: CHEBI:38089 name: 15-hydroxy steroids synonym: "15-hydroxy steroid" RELATED [ChEBI:] is_a: CHEBI:35350 [Term] id: CHEBI:38090 name: 15beta-hydroxy steroids synonym: "15beta-hydroxy steroid" RELATED [ChEBI:] is_a: CHEBI:38089 [Term] id: CHEBI:35344 name: 21-hydroxy steroids alt_id: CHEBI:13596 alt_id: CHEBI:1300 alt_id: CHEBI:19803 synonym: "a 21-hydroxysteroid" RELATED [IntEnz:] synonym: "21-Hydroxysteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02506 "KEGG COMPOUND" is_a: CHEBI:35350 [Term] id: CHEBI:35789 name: oxo steroids alt_id: CHEBI:25804 alt_id: CHEBI:24979 synonym: "keto steroids" RELATED [ChEBI:] is_a: CHEBI:35341 [Term] id: CHEBI:36883 name: 6-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:36884 name: 26-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:36885 name: 20-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:36886 name: 21-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:36887 name: 18-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:36888 name: 2-oxo steroids is_a: CHEBI:35789 [Term] id: CHEBI:38149 name: 19-oxo steroids synonym: "19-oxo steroid" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:47836 name: oxo seco-steroids synonym: "oxo seco-steroid" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:48070 name: 12-oxo steroids synonym: "12-oxo steroid" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:47787 name: 11-oxo steroids alt_id: CHEBI:13773 alt_id: CHEBI:19127 alt_id: CHEBI:725 synonym: "11-oxosteroid" RELATED [IntEnz:] synonym: "11-Oxosteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01985 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:47786 name: 16-oxo steroids alt_id: CHEBI:770 alt_id: CHEBI:19161 alt_id: CHEBI:13583 synonym: "16-Oxosteroid" RELATED [KEGG COMPOUND:] synonym: "16-oxosteroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C01986 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:34165 name: 16-Ketoestradiol is_a: CHEBI:47786 [Term] id: CHEBI:47788 name: 3-oxo steroids alt_id: CHEBI:20182 alt_id: CHEBI:13607 alt_id: CHEBI:1653 synonym: "3-oxosteroid" RELATED [IntEnz:] synonym: "3-Oxosteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01876 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:47909 name: 3-oxo Delta(4)-steroids alt_id: CHEBI:20157 alt_id: CHEBI:1626 alt_id: CHEBI:13604 synonym: "3-Oxo-delta4-steroid" RELATED [KEGG COMPOUND:] synonym: "3-oxo-Delta(4)-steroid" RELATED [IntEnz:] xref: KEGG COMPOUND:C00619 "KEGG COMPOUND" is_a: CHEBI:47788 [Term] id: CHEBI:47789 name: 7-oxo steroids alt_id: CHEBI:20796 alt_id: CHEBI:13618 alt_id: CHEBI:2283 synonym: "7-oxosteroid" RELATED [IntEnz:] synonym: "7-Oxosteroid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01881 "KEGG COMPOUND" is_a: CHEBI:35789 [Term] id: CHEBI:19168 name: 17-oxo steroids synonym: "17-keto steroids" RELATED [ChEBI:] is_a: CHEBI:35789 [Term] id: CHEBI:26767 name: steroid alkaloids is_a: CHEBI:35341 is_a: CHEBI:22315 [Term] id: CHEBI:27965 name: conessine alt_id: CHEBI:3853 alt_id: CHEBI:23369 synonym: "N,N-dimethylcon-5-enin-3beta-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Conessinum" RELATED [ChemIDplus:] synonym: "Neriine" RELATED [ChemIDplus:] synonym: "Roquessine" RELATED [ChemIDplus:] synonym: "Conessine" EXACT [KEGG COMPOUND:] synonym: "C24H40N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4702160 "Beilstein Registry Number" xref: ChemIDplus:546-06-5 "CAS Registry Number" xref: KEGG COMPOUND:546-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C06545 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35655 is_a: CHEBI:26767 [Term] id: CHEBI:28051 name: veratridine alt_id: CHEBI:27281 alt_id: CHEBI:9952 synonym: "4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Veratrine" RELATED [ChemIDplus:] synonym: "veratridin" RELATED [ChEBI:] synonym: "Veratridine" EXACT [KEGG COMPOUND:] synonym: "C36H51NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]3([H])[C@]4(O)C[C@]56O[C@]7(O)[C@H](CC[C@@]5(C)[C@]7([H])CC[C@@]6([H])[C@]4(O)C[C@H](O)[C@]3(O)[C@]2(C)O)OC(=O)c8ccc(OC)c(OC)c8" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:71-62-5 "CAS Registry Number" xref: Beilstein:78875 "Beilstein Registry Number" xref: KEGG COMPOUND:71-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C06544 "KEGG COMPOUND" is_a: CHEBI:39000 relationship: has_functional_parent CHEBI:35651 is_a: CHEBI:26767 [Term] id: CHEBI:35655 name: conanine synonym: "conanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38516 is_a: CHEBI:26767 [Term] id: CHEBI:35651 name: cevane synonym: "(22S,25S)-5beta-cevanine" RELATED [ChEBI:] synonym: "cevane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H45N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@]3([H])[C@]([H])(CC[C@@]4([H])[C@]5([H])CC[C@]6([H])CCCC[C@]6(C)[C@@]5([H])C[C@@]34[H])[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38516 is_a: CHEBI:26767 [Term] id: CHEBI:9947 name: veracevine synonym: "4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-" RELATED [KEGG COMPOUND:] synonym: "Protocevin" RELATED [ChemIDplus:] synonym: "Protocevine" RELATED [ChemIDplus:] synonym: "Veracevin" RELATED [ChemIDplus:] synonym: "Veracevine" EXACT [KEGG COMPOUND:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]3([H])[C@]4(O)C[C@]56OC7(O)[C@@H](O)CC[C@@]5(C)[C@]7([H])CC[C@@]6([H])[C@]4(O)C[C@H](O)[C@]3(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5876-23-3 "CAS Registry Number" xref: KEGG COMPOUND:5876-23-3 "CAS Registry Number" xref: Beilstein:99117 "Beilstein Registry Number" xref: KEGG COMPOUND:C10828 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35651 [Term] id: CHEBI:35652 name: cevine synonym: "4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" RELATED [ChemIDplus:] synonym: "4alpha,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cevin" RELATED [ChemIDplus:] synonym: "cevine" EXACT [ChemIDplus:] synonym: "sabadinine" RELATED [ChemIDplus:] synonym: "C27H43NO8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)CN1C[C@@]3([H])[C@]4(O)C[C@]56OC7(O)[C@H](O)CC[C@@]5(C)[C@]7([H])CC[C@@]6([H])[C@]4(O)C[C@H](O)[C@]3(O)[C@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:124-98-1 "CAS Registry Number" xref: Beilstein:7232431 "Beilstein Registry Number" xref: Beilstein:99116 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:35651 [Term] id: CHEBI:36189 name: spirosolane synonym: "spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "tomatanine" RELATED [CBN:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C6(CCC(C)CN6)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:34471-97-1 "CAS Registry Number" is_a: CHEBI:35624 is_a: CHEBI:38516 is_a: CHEBI:26767 [Term] id: CHEBI:36196 name: tomatidane synonym: "(22S,25S)-spirosolane" EXACT IUPAC_NAME [IUPAC:] synonym: "(22S,25S)-tomatanine" RELATED [CBN:] synonym: "C27H45NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]6(CC[C@H](C)CN6)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36189 [Term] id: CHEBI:9629 name: tomatidine synonym: "(22S,25S)-5alpha-spirosolan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "5alpha-tomatidan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "Tomatidin" RELATED [ChemIDplus:] synonym: "Tomatidine" EXACT [KEGG COMPOUND:] synonym: "C27H45NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]5([H])O[C@@]6(CC[C@H](C)CN6)[C@@H](C)[C@]45[H])[C@@]1(C)CC[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:77-59-8 "CAS Registry Number" xref: KEGG COMPOUND:77-59-8 "CAS Registry Number" xref: NIST Chemistry WebBook:77-59-8 "CAS Registry Number" xref: Beilstein:91747 "Beilstein Registry Number" xref: KEGG COMPOUND:C10826 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36196 [Term] id: CHEBI:28374 name: solanidine alt_id: CHEBI:26720 alt_id: CHEBI:9187 synonym: "(3beta)-solanid-5-en-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "solanid-5-en-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "Solanidine" EXACT [KEGG COMPOUND:] synonym: "C27H43NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)CN1[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:45370 "Beilstein Registry Number" xref: ChemIDplus:80-78-4 "CAS Registry Number" xref: NIST Chemistry WebBook:80-78-4 "CAS Registry Number" xref: KEGG COMPOUND:80-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C06543 "KEGG COMPOUND" is_a: CHEBI:38516 is_a: CHEBI:26767 [Term] id: CHEBI:35740 name: liposaccharides is_a: CHEBI:18059 [Term] id: CHEBI:33563 name: glycolipids alt_id: CHEBI:5476 alt_id: CHEBI:24393 def: "Naturally occurring 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent." [] synonym: "Glycolipid" RELATED [KEGG COMPOUND:] synonym: "glycolipids" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C05005 "KEGG COMPOUND" is_a: CHEBI:35740 [Term] id: CHEBI:24385 name: glycoglycerolipids is_a: CHEBI:33563 [Term] id: CHEBI:24145 name: galactoglycerolipids is_a: CHEBI:24385 [Term] id: CHEBI:24262 name: glucoglycerolipids is_a: CHEBI:24385 [Term] id: CHEBI:24913 name: isoprenoids def: "Compounds formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] synonym: "isoprenoid" RELATED [ChEBI:] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR01 "LIPID MAPS class" is_a: CHEBI:18059 [Term] id: CHEBI:26244 name: prenols def: "Alcohols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] synonym: "prenols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24913 is_a: CHEBI:30879 [Term] id: CHEBI:26199 name: polyprenols is_a: CHEBI:26244 [Term] id: CHEBI:23577 name: decaprenols is_a: CHEBI:26199 [Term] id: CHEBI:25582 name: nonaprenols is_a: CHEBI:26199 [Term] id: CHEBI:26718 name: solanesol is_a: CHEBI:25582 [Term] id: CHEBI:27191 name: undecaprenols is_a: CHEBI:26199 [Term] id: CHEBI:16091 name: dolichols alt_id: CHEBI:23877 alt_id: CHEBI:14190 alt_id: CHEBI:4686 def: "A group of prenol derivatives in which n in the general formula H-[CH2-C(CH3)=CH-CH2]n-OH is greater than 4 and in which the residue that carries the hydroxy group is saturated." [] synonym: "2,3-dihydropolyprenol" RELATED [IUBMB:] synonym: "alpha-(3-methylbut-2-en-1-yl)-omega-(4-hydroxy-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichols" EXACT IUPAC_NAME [IUPAC:] synonym: "dolichol" RELATED [IntEnz:] synonym: "Dolichol" RELATED [KEGG COMPOUND:] synonym: "C10H20O(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00381 "KEGG COMPOUND" is_a: CHEBI:24913 relationship: has_functional_parent CHEBI:26244 [Term] id: CHEBI:23883 name: dolichyl group relationship: is_substituent_group_from CHEBI:16091 [Term] id: CHEBI:22228 name: acyldolichols relationship: has_functional_parent CHEBI:16091 [Term] id: CHEBI:28600 name: farnesol alt_id: CHEBI:24013 alt_id: CHEBI:24014 alt_id: CHEBI:4978 synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST Chemistry WebBook:] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Farnesol" EXACT [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CO)=C(C)CCC([H])=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1763926 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4602-84-0 "CAS Registry Number" xref: ChemIDplus:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:4602-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C01493 "KEGG COMPOUND" is_a: CHEBI:36757 is_a: CHEBI:26244 [Term] id: CHEBI:42680 name: (2-cis,6-cis)-farnesol alt_id: CHEBI:42672 alt_id: CHEBI:35965 synonym: "FARNESOL" RELATED [MSDchem:] synonym: "(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "cis,cis-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-" RELATED InChI [ChEBI:] xref: MSDchem:FOH "MSDchem" xref: NIST Chemistry WebBook:16106-95-9 "CAS Registry Number" xref: Beilstein:1723036 "Beilstein Registry Number" is_a: CHEBI:28600 [Term] id: CHEBI:35966 name: (2-trans,6-cis)-farnesol synonym: "(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E,Z)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-cis-farnesol" RELATED [ChEBI:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+" RELATED InChI [ChEBI:] xref: Beilstein:1723037 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3879-60-5 "CAS Registry Number" is_a: CHEBI:28600 [Term] id: CHEBI:16774 name: (2-cis,6-trans)-farnesol alt_id: CHEBI:11485 alt_id: CHEBI:1282 alt_id: CHEBI:19514 synonym: "(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2Z,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus:] synonym: "(Z,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "cis,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-cis,6-trans-farnesol" RELATED [IntEnz:] synonym: "2-cis,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] xref: Beilstein:1723038 "Beilstein Registry Number" xref: NIST Chemistry WebBook:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:3790-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C03220 "KEGG COMPOUND" xref: ChemIDplus:3790-71-4 "CAS Registry Number" is_a: CHEBI:28600 [Term] id: CHEBI:16619 name: (2-trans,6-trans)-farnesol alt_id: CHEBI:19788 alt_id: CHEBI:11487 alt_id: CHEBI:1286 synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" RELATED [IUPAC:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-trans-farnesol" RELATED [IntEnz:] synonym: "all-trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-alpha-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-farnesol" RELATED [NIST Chemistry WebBook:] synonym: "trans-farnesol" RELATED [ChemIDplus:] synonym: "2-trans,6-trans-Farnesol" RELATED [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106-28-5 "CAS Registry Number" xref: Beilstein:1723039 "Beilstein Registry Number" xref: Gmelin:2210148 "Gmelin Registry Number" xref: ChemIDplus:106-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C01126 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:42362 is_a: CHEBI:28600 [Term] id: CHEBI:24221 name: 3,7-dimethylocta-2,6-dien-1-ol synonym: "3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChEBI:] synonym: "3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H]C(CO)=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:2352439 "Gmelin Registry Number" xref: Beilstein:8132082 "Beilstein Registry Number" is_a: CHEBI:26244 is_a: CHEBI:25409 is_a: CHEBI:25639 [Term] id: CHEBI:17447 name: geraniol alt_id: CHEBI:24219 alt_id: CHEBI:5329 alt_id: CHEBI:14297 synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(E)-geraniol" RELATED [ChemIDplus:] synonym: "(E)-nerol" RELATED [ChemIDplus:] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "t-geraniol" RELATED [NIST Chemistry WebBook:] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "trans-geraniol" RELATED [ChemIDplus:] synonym: "geranyl alcohol" RELATED [ChemIDplus:] synonym: "lemonol" RELATED [ChemIDplus:] synonym: "Geraniol" EXACT [KEGG COMPOUND:] synonym: "geraniol" EXACT [IntEnz:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106-24-1 "CAS Registry Number" xref: ChemIDplus:1722456 "Beilstein Registry Number" xref: Gmelin:185248 "Gmelin Registry Number" xref: ChemIDplus:106-24-1 "CAS Registry Number" xref: KEGG COMPOUND:106-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C01500 "KEGG COMPOUND" is_a: CHEBI:24221 [Term] id: CHEBI:29452 name: nerol alt_id: CHEBI:24220 alt_id: CHEBI:7523 synonym: "(2Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "(Z)-geraniol" RELATED [ChemIDplus:] synonym: "2-cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [ChemIDplus:] synonym: "cis-3,7-dimethyl-2,6-octadien-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "cis-geraniol" RELATED [ChEBI:] synonym: "neryl alcohol" RELATED [ChemIDplus:] synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nerol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106-25-2 "CAS Registry Number" xref: Beilstein:1722454 "Beilstein Registry Number" xref: Beilstein:1722455 "Beilstein Registry Number" xref: ChemIDplus:106-25-2 "CAS Registry Number" xref: KEGG COMPOUND:106-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C09871 "KEGG COMPOUND" is_a: CHEBI:24221 [Term] id: CHEBI:36759 name: geranylfarnesol alt_id: CHEBI:24226 alt_id: CHEBI:24227 is_a: CHEBI:26244 is_a: CHEBI:26660 [Term] id: CHEBI:24229 name: geranylgeraniol synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CCCC(C)=CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:1797446 "Beilstein Registry Number" xref: ChemIDplus:7614-21-3 "CAS Registry Number" is_a: CHEBI:26244 is_a: CHEBI:23849 [Term] id: CHEBI:46762 name: (E,E,E)-geranylgeraniol alt_id: CHEBI:18633 alt_id: CHEBI:5334 synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Geranylgeraniol" RELATED [KEGG COMPOUND:] synonym: "C20H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+" RELATED InChI [ChEBI:] xref: Beilstein:1913779 "Beilstein Registry Number" xref: KEGG COMPOUND:24034-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C09094 "KEGG COMPOUND" is_a: CHEBI:24229 [Term] id: CHEBI:18822 name: (Z,Z,Z)-geranylgeraniol synonym: "(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "nerylnerol" RELATED [ChEBI:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-" RELATED InChI [ChEBI:] xref: Beilstein:5745026 "Beilstein Registry Number" is_a: CHEBI:24229 [Term] id: CHEBI:26873 name: terpenoids def: "Natural products and related compounds formally derived from isoprene units. They may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the same manner as are terpenes. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24913 relationship: has_parent_hydride CHEBI:35186 [Term] id: CHEBI:23849 name: diterpenoids def: "Terpenoids having a C20 skeleton." [] synonym: "C20 isoprenoids" RELATED [LIPID MAPS:] synonym: "diterpenoid" RELATED [ChEBI:] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR0104 "LIPID MAPS class" is_a: CHEBI:26873 [Term] id: CHEBI:23847 name: diterpene alkaloids is_a: CHEBI:23849 is_a: CHEBI:26871 [Term] id: CHEBI:2909 name: atisine synonym: "Anthorine" RELATED [ChemIDplus:] synonym: "Atisine" EXACT [KEGG COMPOUND:] synonym: "atisine" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]15CCCC2(C)CN6CCO[C@@H]56)C(=C)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1085811 "Beilstein Registry Number" xref: ChemIDplus:466-43-3 "CAS Registry Number" xref: KEGG COMPOUND:466-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C08660 "KEGG COMPOUND" is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:35919 name: atidane synonym: "atidane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H31N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]15CCC[C@H]2CNC5)[C@@H](C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:2523 name: ajaconine synonym: "7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Ajaconine" EXACT [KEGG COMPOUND:] synonym: "C22H33NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3O[C@H]4N(CCO)C[C@]1(C)CCC[C@@]24[C@]5([H])C[C@@H]6CC[C@]35[C@H](O)C6=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:545-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C08656 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35919 [Term] id: CHEBI:35911 name: aconitane synonym: "aconitane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5([C@@H]4NC6)[C@]([H])(C1)[C@]3([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H27N/c1-2-11-9-19-17-14-8-15(11)18(17,5-1)16-7-10-3-4-12(14)13(16)6-10/h10-17,19H,1-9H2/t10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:3187 name: browniine synonym: "20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Browniine" EXACT [KEGG COMPOUND:] synonym: "C25H41NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]4(O)[C@@H](OC)[C@]5([H])[C@]6(CC[C@H](OC)[C@@]35[C@@H]4N(CC)C6)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5140-42-1 "CAS Registry Number" xref: KEGG COMPOUND:5140-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C08665 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 [Term] id: CHEBI:2414 name: 14-O-acetylbrowniine synonym: "14-Acetylbrowniine" RELATED [ChemIDplus:] synonym: "20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylbrowniine" RELATED [KEGG COMPOUND:] synonym: "Browniine 14-O-acetate" RELATED [ChemIDplus:] synonym: "Browniine 14-acetate" RELATED [ChemIDplus:] synonym: "C27H43NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]4(O)[C@@H](OC)[C@]5([H])[C@]6(CC[C@H](OC)[C@@]35[C@@H]4N(CC)C6)COC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:65601-04-9 "CAS Registry Number" xref: KEGG COMPOUND:65601-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C08654 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3187 [Term] id: CHEBI:2992 name: barbinine synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Barbinine" EXACT [KEGG COMPOUND:] synonym: "C36H46N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]4(O)[C@@H](OC)[C@]5([H])[C@]6(CC[C@H](OC)[C@@]35[C@@H]4N(CC)C6)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32-,33-,34+,35-,36+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:123497-99-4 "CAS Registry Number" xref: KEGG COMPOUND:123497-99-4 "CAS Registry Number" xref: KEGG COMPOUND:C08662 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:4387 name: deltaline synonym: "20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Delphelatine" RELATED [ChemIDplus:] synonym: "Deltaline" EXACT [KEGG COMPOUND:] synonym: "Deltamine 6-acetate" RELATED [ChemIDplus:] synonym: "Eldeline" RELATED [ChemIDplus:] synonym: "C27H41NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]4(C[C@@H]2OC)OCO[C@@]45[C@@H](OC(C)=O)[C@]6([H])[C@@]7(C)CC[C@H](OC)[C@@]36[C@@H]5N(CC)C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6836-11-9 "CAS Registry Number" xref: KEGG COMPOUND:6836-11-9 "CAS Registry Number" xref: KEGG COMPOUND:C08679 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 [Term] id: CHEBI:2934 name: avadharidine synonym: "(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-" RELATED [KEGG COMPOUND:] synonym: "Avadharidine" EXACT [KEGG COMPOUND:] synonym: "C36H51N3O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]4(O)[C@H](OC)[C@]5([H])[C@]6(CC[C@H](OC)[C@@]35[C@@H]4N(CC)C6)COC(=O)c7ccccc7NC(=O)CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32+,33+,34-,35+,36-/m1/s1/f/h38H,37H2" RELATED InChI [ChEBI:] xref: ChemIDplus:509-16-0 "CAS Registry Number" xref: KEGG COMPOUND:509-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C08661 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 [Term] id: CHEBI:4768 name: elatine synonym: "20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-" RELATED [ChemIDplus:] synonym: "20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Elatin" RELATED [ChemIDplus:] synonym: "Elatine" EXACT [KEGG COMPOUND:] synonym: "C38H50N2O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]4(C[C@@H]2OC)OCO[C@@]45[C@@H](OC)[C@]6([H])[C@]7(CC[C@H](OC)[C@@]36[C@@H]5N(CC)C7)COC(=O)c8ccccc8N9C(=O)CC(C)C9=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20u,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26000-16-8 "CAS Registry Number" xref: KEGG COMPOUND:26000-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C08681 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 is_a: CHEBI:35356 is_a: CHEBI:38275 [Term] id: CHEBI:2429 name: aconifine synonym: "10-Hydroxyaconitine" RELATED [ChemIDplus:] synonym: "20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconifine" EXACT [KEGG COMPOUND:] synonym: "Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Nagarine" RELATED [ChemIDplus:] synonym: "C34H47NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)[C@H]1[C@]3([C@H](C[C@H]4O)OC)[C@]5(O)C[C@]6(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]5([H])[C@H]6OC(=O)c7ccccc7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:41849-35-8 "CAS Registry Number" xref: KEGG COMPOUND:41849-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C08655 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 [Term] id: CHEBI:6113 name: karakoline synonym: "20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-" RELATED [KEGG COMPOUND:] synonym: "Carmichaeline" RELATED [ChemIDplus:] synonym: "Carmicheline" RELATED [ChemIDplus:] synonym: "Karacoline" RELATED [ChemIDplus:] synonym: "Karakoline" EXACT [KEGG COMPOUND:] synonym: "C22H35NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](O)[C@@]35[C@@H]4N(CC)C6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:39089-30-0 "CAS Registry Number" xref: KEGG COMPOUND:39089-30-0 "CAS Registry Number" xref: KEGG COMPOUND:C08693 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35911 [Term] id: CHEBI:2430 name: aconitine synonym: "16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate" RELATED [ChemIDplus:] synonym: "20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aconitine" EXACT [KEGG COMPOUND:] synonym: "C34H47NO11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)[C@H]4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c7ccccc7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:302-27-2 "CAS Registry Number" xref: KEGG COMPOUND:302-27-2 "CAS Registry Number" xref: KEGG COMPOUND:C06091 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35911 [Term] id: CHEBI:36058 name: daphnane synonym: "daphnane" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H37N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:23847 is_a: CHEBI:38525 [Term] id: CHEBI:36184 name: hetisan synonym: "hetisan" EXACT [ChEBI:] synonym: "C20H27N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]34CC(=C)[C@H]5C[C@@H]3[C@H]6N1C[C@]7(C)CCC[C@@]6([C@]4([H])C5)[C@]27[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13+,14-,15+,16+,17+,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38525 is_a: CHEBI:23847 [Term] id: CHEBI:26537 name: retinoids def: "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof." [] synonym: "retinoid" RELATED [ChEBI:] synonym: "retinoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23849 [Term] id: CHEBI:50211 name: retinol alt_id: CHEBI:15037 alt_id: CHEBI:26538 synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "retinol" EXACT [IntEnz:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" RELATED InChI [ChEBI:] is_a: CHEBI:26537 [Term] id: CHEBI:17336 name: all-trans-retinol alt_id: CHEBI:8816 alt_id: CHEBI:22349 alt_id: CHEBI:12783 synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-retinyl alcohol" RELATED [ChemIDplus:] synonym: "all-trans-vitamin A alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Alphalin" RELATED [ChemIDplus:] synonym: "Chocola A" RELATED [ChemIDplus:] synonym: "Retinol" RELATED [KEGG COMPOUND:] synonym: "Vitamin A" RELATED [KEGG COMPOUND:] synonym: "Vitamin A1" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinol" EXACT [KEGG COMPOUND:] synonym: "all-trans-retinol" EXACT [IntEnz:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C/CO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] xref: Gmelin:247497 "Gmelin Registry Number" xref: Beilstein:403040 "Beilstein Registry Number" xref: NIST Chemistry WebBook:68-26-8 "CAS Registry Number" xref: KEGG DRUG:D00069 "KEGG DRUG" xref: LIPID MAPS:LMPR01090001 "LIPID MAPS instance" xref: KEGG COMPOUND:11103-57-4 "CAS Registry Number" xref: KEGG COMPOUND:68-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00473 "KEGG COMPOUND" xref: ChemIDplus:68-26-8 "CAS Registry Number" is_a: CHEBI:50211 relationship: is_part_of CHEBI:12777 [Term] id: CHEBI:16302 name: 11-cis-retinol alt_id: CHEBI:728 alt_id: CHEBI:11310 alt_id: CHEBI:19120 alt_id: CHEBI:11312 synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-Retinol" EXACT [KEGG COMPOUND:] synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-retinol" EXACT [IntEnz:] synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\CO)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00899 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01090005 "LIPID MAPS instance" is_a: CHEBI:50211 [Term] id: CHEBI:45479 name: 13-cis-retinol synonym: "(13cis)-retinol" RELATED [ChEBI:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" RELATED [IUPAC:] synonym: "13-cis-retinol" EXACT IUPAC_NAME [IUPAC:] synonym: "RETINOL" RELATED [MSDchem:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "CC(=C\\CO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] xref: Beilstein:1913943 "Beilstein Registry Number" xref: ChemIDplus:2052-63-3 "CAS Registry Number" xref: LIPID MAPS:LMPR01090011 "LIPID MAPS instance" xref: MSDchem:RTL "MSDchem" is_a: CHEBI:50211 [Term] id: CHEBI:26534 name: retinals is_a: CHEBI:26537 [Term] id: CHEBI:28537 name: all-trans-dehydroretinal alt_id: CHEBI:10190 alt_id: CHEBI:22341 is_a: CHEBI:26534 [Term] id: CHEBI:27635 name: 11-cis-dehydroretinal alt_id: CHEBI:726 alt_id: CHEBI:19118 is_a: CHEBI:26534 [Term] id: CHEBI:15035 name: retinal synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "retinal" EXACT [IntEnz:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3" RELATED InChI [ChEBI:] is_a: CHEBI:26534 [Term] id: CHEBI:17898 name: all-trans-retinal alt_id: CHEBI:12776 alt_id: CHEBI:8814 alt_id: CHEBI:22348 synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-retinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "retinaldehyde" RELATED [ChemIDplus:] synonym: "all-trans-retinal" EXACT [IntEnz:] synonym: "Retinal" RELATED [KEGG COMPOUND:] synonym: "Retinene" RELATED [KEGG COMPOUND:] synonym: "Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinal" EXACT [KEGG COMPOUND:] synonym: "all-trans-Retinene" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] xref: ChemIDplus:116-31-4 "CAS Registry Number" xref: LIPID MAPS:LMPR01090002 "LIPID MAPS instance" xref: KEGG COMPOUND:116-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C00376 "KEGG COMPOUND" xref: NIST Chemistry WebBook:116-31-4 "CAS Registry Number" is_a: CHEBI:15035 relationship: is_part_of CHEBI:12777 [Term] id: CHEBI:16066 name: 11-cis-retinal alt_id: CHEBI:727 alt_id: CHEBI:11311 alt_id: CHEBI:19119 synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "11-cis-Retinal" EXACT [KEGG COMPOUND:] synonym: "11-cis-Retinene" RELATED [KEGG COMPOUND:] synonym: "11-cis-Vitamin A aldehyde" RELATED [KEGG COMPOUND:] synonym: "11-cis-retinal" EXACT [IntEnz:] synonym: "11-cis-retinal" EXACT [ChEBI:] synonym: "11-cis-retinene" RELATED [ChEBI:] synonym: "11-cis-vitamin A aldehyde" RELATED [ChEBI:] synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)/C=C(C)/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMPR01090003 "LIPID MAPS instance" xref: KEGG COMPOUND:C02110 "KEGG COMPOUND" is_a: CHEBI:15035 [Term] id: CHEBI:45487 name: 13-cis-retinal synonym: "(13cis)-retinal" RELATED [ChEBI:] synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" RELATED [IUPAC:] synonym: "13-cis-retinal" EXACT IUPAC_NAME [IUPAC:] synonym: "13-cis-retinaldehyde" RELATED [ChemIDplus:] synonym: "RETINAL" RELATED [MSDchem:] synonym: "C20H28O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)/C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-" RELATED InChI [ChEBI:] xref: Beilstein:1914182 "Beilstein Registry Number" xref: ChemIDplus:472-86-6 "CAS Registry Number" xref: LIPID MAPS:LMPR01090018 "LIPID MAPS instance" xref: MSDchem:RET "MSDchem" is_a: CHEBI:15035 [Term] id: CHEBI:26536 name: retinoic acid synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] is_a: CHEBI:26537 is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:15036 [Term] id: CHEBI:15367 name: all-trans-retinoic acid alt_id: CHEBI:45376 alt_id: CHEBI:8815 synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tretinoin" RELATED [ChemIDplus:] synonym: "RETINOIC ACID" RELATED [MSDchem:] synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [KEGG COMPOUND:] synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" RELATED [KEGG COMPOUND:] synonym: "AGN 100335" RELATED [KEGG COMPOUND:] synonym: "Acide retinoique (French) (DSL)" RELATED [KEGG COMPOUND:] synonym: "Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "Ro 1-5488" RELATED [KEGG COMPOUND:] synonym: "Tretin M" RELATED [KEGG COMPOUND:] synonym: "Tretinoine (French) (EINECS)" RELATED [KEGG COMPOUND:] synonym: "Vitamin A acid" RELATED [KEGG COMPOUND:] synonym: "all-(E)-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Retinoic acid" EXACT [KEGG COMPOUND:] synonym: "all-trans-Tretinoin" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-Vitamin A1 acid" RELATED [KEGG COMPOUND:] synonym: "all-trans-beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Retinoic acid" RELATED [KEGG COMPOUND:] synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2057223 "Beilstein Registry Number" xref: ChemIDplus:302-79-4 "CAS Registry Number" xref: MSDchem:REA "MSDchem" xref: KEGG COMPOUND:302-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C00777 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35291 is_a: CHEBI:26536 [Term] id: CHEBI:46856 name: 11-cis-retinoic acid synonym: "(11Z)-retinoic acid" RELATED [ChEBI:] synonym: "(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E,11Z,13E)-retinoic acid" RELATED [JCBN:] synonym: "C20H28O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C/C(C)=C/C(O)=O)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2622578 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01090024 "LIPID MAPS instance" is_a: CHEBI:26536 [Term] id: CHEBI:50172 name: acitretin synonym: "[H]C(C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C)=CC(C)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] is_a: CHEBI:26537 [Term] id: CHEBI:50173 name: all-trans-acitretin synonym: "(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid" RELATED [ChemIDplus:] synonym: "Acitretina" RELATED [ChemIDplus:] synonym: "Acitretine" RELATED [ChemIDplus:] synonym: "Acitretinum" RELATED [ChemIDplus:] synonym: "Etretin" RELATED [ChemIDplus:] synonym: "Neotigason" RELATED [ChEBI:] synonym: "Soriatane" RELATED BRAND_NAME [DrugBank:] synonym: "acitretin" RELATED INN [KEGG DRUG:] synonym: "all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid" RELATED INN [ChemIDplus:] synonym: "C21H26O3" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2458933 "Beilstein Registry Number" xref: ChemIDplus:55079-83-9 "CAS Registry Number" xref: KEGG DRUG:D02754 "KEGG DRUG" xref: DrugBank:DB00459 "DrugBank" xref: Patent:DE2414619 "Patent" xref: Patent:US4105681 "Patent" is_a: CHEBI:50176 is_a: CHEBI:50172 [Term] id: CHEBI:50174 name: 2Z-acitretin synonym: "(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:3037158 "Beilstein Registry Number" is_a: CHEBI:50172 [Term] id: CHEBI:50175 name: 2Z,4Z-acitretin synonym: "(2Z,4Z,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C)c(\\C=C\\C(C)=C\\C=C/C(C)=C\\C(O)=O)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7-,11-10+,14-8+,15-12-/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:3037157 "Beilstein Registry Number" is_a: CHEBI:50172 [Term] id: CHEBI:36760 name: ent-kaurane diterpenoids is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36540 [Term] id: CHEBI:23921 name: ent-kaurenoic acid is_a: CHEBI:36760 [Term] id: CHEBI:23918 name: ent-7alpha-hydroxykaurenoic acid is_a: CHEBI:36760 [Term] id: CHEBI:23919 name: ent-kaurenal is_a: CHEBI:36760 [Term] id: CHEBI:23922 name: ent-kaurenol is_a: CHEBI:36760 [Term] id: CHEBI:24250 name: gibberellins is_a: CHEBI:26158 is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36766 is_a: CHEBI:33575 [Term] id: CHEBI:20858 name: C19-gibberellins is_a: CHEBI:24250 [Term] id: CHEBI:28861 name: gibberellin A8 alt_id: CHEBI:1315 alt_id: CHEBI:11666 alt_id: CHEBI:19479 synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxygibberellin A1" RELATED [ChEBI:] synonym: "GA8" RELATED [ChEBI:] synonym: "2beta-Hydroxygibberellin 1" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A8" EXACT [KEGG COMPOUND:] synonym: "2beta-hydroxygiberellin 1" RELATED [IntEnz:] synonym: "gibberellin 8" RELATED [ChEBI:] synonym: "C19H24O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)[C@@H](O)C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03579 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:27717 name: gibberellin A1 alt_id: CHEBI:24235 alt_id: CHEBI:14304 alt_id: CHEBI:5341 synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA1" RELATED [ChEBI:] synonym: "gibberellin 1" RELATED [IntEnz:] synonym: "Gibberellin 1" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A1" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)CC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00859 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:27742 name: gibberellin A20 alt_id: CHEBI:5345 alt_id: CHEBI:24239 alt_id: CHEBI:14307 synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA20" RELATED [ChEBI:] synonym: "gibberellin 20" RELATED [IntEnz:] synonym: "Gibberellin 20" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A20" EXACT [KEGG COMPOUND:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)CCC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02035 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:28833 name: gibberellin A3 alt_id: CHEBI:5340 alt_id: CHEBI:24243 synonym: "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA3" RELATED [ChEBI:] synonym: "Gibberellinsaeure" RELATED [ChEBI:] synonym: "Gibberellic acid" RELATED [KEGG COMPOUND:] synonym: "Gibberellin" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A3" EXACT [KEGG COMPOUND:] synonym: "GA3" RELATED [ChEBI:] synonym: "gibberellin 3" RELATED [ChEBI:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)C=C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:54346 "Beilstein Registry Number" xref: ChemIDplus:77-06-5 "CAS Registry Number" xref: KEGG COMPOUND:77-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C01699 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:32902 name: gibberellin A4 alt_id: CHEBI:24244 alt_id: CHEBI:29597 alt_id: CHEBI:42806 synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin 4" RELATED [ChEBI:] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone" RELATED [ChemIDplus:] synonym: "GA4" RELATED [ChemIDplus:] synonym: "Gibberellin A4" EXACT [KEGG COMPOUND:] synonym: "GIBBERELLIN A4" EXACT [MSDchem:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)CC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:468-44-0 "CAS Registry Number" xref: KEGG COMPOUND:468-44-0 "CAS Registry Number" xref: Beilstein:46820 "Beilstein Registry Number" xref: KEGG COMPOUND:C11864 "KEGG COMPOUND" xref: MSDchem:GA4 "MSDchem" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:32903 name: gibberellin A7 alt_id: CHEBI:29603 alt_id: CHEBI:24248 synonym: "(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone" RELATED [ChemIDplus:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA7" RELATED [ChEBI:] synonym: "Gibberellin A7" EXACT [KEGG COMPOUND:] synonym: "gibberellin 7" RELATED [ChEBI:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@]5(C)[C@@H](O)C=C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:1439710 "Beilstein Registry Number" xref: ChemIDplus:510-75-8 "CAS Registry Number" xref: Beilstein:8359138 "Beilstein Registry Number" xref: KEGG COMPOUND:510-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C11867 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:38305 is_a: CHEBI:20858 [Term] id: CHEBI:36774 name: gibberellin A2 synonym: "(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,8alpha-dihydroxy-1alpha,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)CC[C@@]34OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:5135673 "Beilstein Registry Number" is_a: CHEBI:20858 is_a: CHEBI:25000 is_a: CHEBI:38305 [Term] id: CHEBI:28040 name: gibberellin A29 alt_id: CHEBI:5346 alt_id: CHEBI:24242 synonym: "(1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA29" RELATED [ChEBI:] synonym: "Gibberellin A29" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)C[C@@H](O)C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06096 "KEGG COMPOUND" is_a: CHEBI:20858 is_a: CHEBI:25000 is_a: CHEBI:38305 [Term] id: CHEBI:29605 name: gibberellin A9 synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA9" RELATED [ChEBI:] synonym: "Gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)CCC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4267721 "Beilstein Registry Number" xref: KEGG COMPOUND:427-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C11863 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29467 name: 2,3-didehydro-gibberellin A9 synonym: "(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-2-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dehydro-gibberellin A9" RELATED [KEGG COMPOUND:] synonym: "2,3-Didehydro-gibberellin A9" EXACT [KEGG COMPOUND:] synonym: "C19H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)C=CC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:1398580 "Beilstein Registry Number" xref: KEGG COMPOUND:2531-21-7 "CAS Registry Number" xref: KEGG COMPOUND:C11866 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29605 [Term] id: CHEBI:29602 name: gibberellin A6 synonym: "(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1(5,8).0(1,10).0(2,8).0(12,14)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta-epoxy-7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA6" RELATED [ChEBI:] synonym: "Gibberellin A6" EXACT [KEGG COMPOUND:] synonym: "C19H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@H]6O[C@H]6C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19147-78-5 "CAS Registry Number" xref: Beilstein:4335073 "Beilstein Registry Number" xref: KEGG COMPOUND:C11856 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29598 name: gibberellin A5 synonym: "(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA5" RELATED [ChEBI:] synonym: "Gibberellin A5" EXACT [KEGG COMPOUND:] synonym: "C19H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)C=CC[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1296940 "Beilstein Registry Number" xref: KEGG COMPOUND:561-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C11871 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29599 name: gibberellin A51 synonym: "(1R,2R,5R,8R,9S,10R,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA51" RELATED [ChEBI:] synonym: "Gibberellin A51" EXACT [KEGG COMPOUND:] synonym: "C19H24O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)C[C@@H](O)C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4551965 "Beilstein Registry Number" xref: KEGG COMPOUND:56978-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C11865 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:29593 name: gibberellin A34 synonym: "(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA34" RELATED [ChEBI:] synonym: "Gibberellin A34" EXACT [KEGG COMPOUND:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)[C@@H](O)C[C@@]24OC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1440354 "Beilstein Registry Number" xref: Beilstein:1440355 "Beilstein Registry Number" xref: KEGG COMPOUND:32630-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C11868 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20858 is_a: CHEBI:38305 [Term] id: CHEBI:20859 name: C20-gibberellins is_a: CHEBI:24250 [Term] id: CHEBI:24236 name: gibberellin A17 synonym: "(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA17" RELATED [ChEBI:] synonym: "gibberellin 17" RELATED [ChEBI:] synonym: "C20H26O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:20859 is_a: CHEBI:27093 [Term] id: CHEBI:28731 name: gibberellin A19 alt_id: CHEBI:5343 alt_id: CHEBI:24237 alt_id: CHEBI:14305 synonym: "(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA19" RELATED [ChEBI:] synonym: "gibberellin 19" RELATED [IntEnz:] synonym: "Gibberellin 19" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A19" EXACT [KEGG COMPOUND:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02034 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:32906 name: gibberellin A24 alt_id: CHEBI:24240 alt_id: CHEBI:29591 synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA24" RELATED [ChEBI:] synonym: "gibberellin 24" RELATED [ChEBI:] synonym: "Gibberellin A24" EXACT [KEGG COMPOUND:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19427-32-8 "CAS Registry Number" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:24241 name: gibberellin A28 synonym: "(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA28" RELATED [ChEBI:] synonym: "gibberellin 28" RELATED [ChEBI:] synonym: "C20H26O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)([C@@H](O)CC[C@@]24C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:20859 is_a: CHEBI:27093 [Term] id: CHEBI:28211 name: gibberellin A44 alt_id: CHEBI:24245 alt_id: CHEBI:5347 alt_id: CHEBI:14308 alt_id: CHEBI:31651 synonym: "(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA44" RELATED [ChEBI:] synonym: "gibberellin 44" RELATED [IntEnz:] synonym: "Gibberellin 44" RELATED [KEGG COMPOUND:] synonym: "Gibberellin A44" EXACT [KEGG COMPOUND:] synonym: "C20H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@]5(C)CCC[C@@]24COC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:6689821 "Beilstein Registry Number" xref: KEGG COMPOUND:C12308 "KEGG COMPOUND" is_a: CHEBI:20859 is_a: CHEBI:25000 is_a: CHEBI:38305 [Term] id: CHEBI:27433 name: gibberellin A53 alt_id: CHEBI:24247 alt_id: CHEBI:5349 synonym: "(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA53" RELATED [ChEBI:] synonym: "gibberellin 53" RELATED [ChEBI:] synonym: "Gibberellin A53" EXACT [KEGG COMPOUND:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5303959 "Beilstein Registry Number" xref: KEGG COMPOUND:51576-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C06094 "KEGG COMPOUND" is_a: CHEBI:20859 is_a: CHEBI:35692 [Term] id: CHEBI:29601 name: gibberellin A53 aldehyde synonym: "(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-7-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A53 aldehyde" EXACT [KEGG COMPOUND:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]4([H])[C@@](C)(CCC[C@@]24C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5121643 "Beilstein Registry Number" xref: KEGG COMPOUND:85344-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C11905 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27433 [Term] id: CHEBI:30088 name: gibberellin A12 alt_id: CHEBI:14301 alt_id: CHEBI:29587 synonym: "(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA12" RELATED [ChEBI:] synonym: "Gibberellin-A-12" RELATED [ChemIDplus:] synonym: "gibberellin 12" RELATED [ChEBI:] synonym: "1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gibberellin A12" EXACT [IntEnz:] synonym: "Gibberellin A12" EXACT [KEGG COMPOUND:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1164-45-0 "CAS Registry Number" xref: KEGG COMPOUND:1164-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C11857 "KEGG COMPOUND" is_a: CHEBI:20859 is_a: CHEBI:35692 [Term] id: CHEBI:15610 name: gibberellin A12 aldehyde alt_id: CHEBI:5342 alt_id: CHEBI:14302 alt_id: CHEBI:24249 alt_id: CHEBI:10875 synonym: "(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin-A-12-aldehyde" RELATED [ChemIDplus:] synonym: "Gibberellin A12 aldehyde" EXACT [KEGG COMPOUND:] synonym: "gibberellin A12 aldehyde" EXACT [IntEnz:] synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid" RELATED [ChEBI:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]4([H])[C@@](C)(CCC[C@@]24C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:19436-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C06093 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30088 is_a: CHEBI:17478 [Term] id: CHEBI:29596 name: gibberellin A37 synonym: "(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA37" RELATED [ChEBI:] synonym: "Gibberellin A37 open lactone" RELATED [KEGG COMPOUND:] synonym: "C20H26O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])C5(C)[C@@H](O)CC[C@@]24COC5=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11859 "KEGG COMPOUND" is_a: CHEBI:25000 is_a: CHEBI:20859 is_a: CHEBI:38305 [Term] id: CHEBI:29595 name: gibberellin A36 synonym: "(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA36" RELATED [ChEBI:] synonym: "Gibberellin A36" EXACT [KEGG COMPOUND:] synonym: "C20H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)([C@@H](O)CC[C@@]24C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2955378 "Beilstein Registry Number" xref: KEGG COMPOUND:38076-57-2 "CAS Registry Number" xref: KEGG COMPOUND:C11862 "KEGG COMPOUND" is_a: CHEBI:20859 is_a: CHEBI:35692 [Term] id: CHEBI:29590 name: gibberellin A15 synonym: "(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA15" RELATED [ChEBI:] synonym: "Gibberellin A15 open lactone" RELATED [KEGG COMPOUND:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:88373-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C11860 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:29588 name: gibberellin A14 synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "GA14" RELATED [ChEBI:] synonym: "Gibberellin A14" EXACT [KEGG COMPOUND:] synonym: "gibberellin 14" RELATED [ChEBI:] synonym: "C20H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]4([H])[C@@]2(C)CC[C@H](O)[C@@]4(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:429678-85-3 "CAS Registry Number" xref: KEGG COMPOUND:C11858 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:29589 name: gibberellin A14 aldehyde synonym: "(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10beta-formyl-2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A14 aldehyde" EXACT [KEGG COMPOUND:] synonym: "C20H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]4([H])[C@@]2(C)CC[C@H](O)[C@@]4(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2706728 "Beilstein Registry Number" xref: KEGG COMPOUND:35470-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C11853 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29588 [Term] id: CHEBI:27531 name: gibberellin A44 diacid alt_id: CHEBI:5348 alt_id: CHEBI:24246 synonym: "(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxy-4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gibberellin A44 diacid" EXACT [KEGG COMPOUND:] synonym: "Gibberellin A44 open lactone" RELATED [KEGG COMPOUND:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]4([H])[C@@](C)(CCC[C@@]24CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:88373-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C06095 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:20859 [Term] id: CHEBI:36762 name: abietane diterpenoids relationship: has_parent_hydride CHEBI:35673 is_a: CHEBI:23849 [Term] id: CHEBI:28987 name: abietic acid alt_id: CHEBI:2363 alt_id: CHEBI:22143 synonym: "7,13-abietadien-18-oic acid" RELATED [ChemIDplus:] synonym: "(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid" RELATED [ChEBI:] synonym: "13-isopropylpodocarpa-7,13-dien-15-oic acid" RELATED [ChemIDplus:] synonym: "Abietic acid" EXACT [KEGG COMPOUND:] synonym: "abieta-7,13-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sylvic acid" RELATED [ChemIDplus:] synonym: "C20H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]3([H])[C@@](C)(CCC[C@]23C)C(O)=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Gmelin:114879 "Gmelin Registry Number" xref: Beilstein:2221451 "Beilstein Registry Number" xref: ChemIDplus:514-10-3 "CAS Registry Number" xref: KEGG COMPOUND:514-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C06087 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35680 is_a: CHEBI:36762 is_a: CHEBI:25384 is_a: CHEBI:26619 [Term] id: CHEBI:36770 name: labdane diterpenoids is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36505 [Term] id: CHEBI:42471 name: forskolin synonym: "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" RELATED [ChemIDplus:] synonym: "FORSKOLIN" EXACT [MSDchem:] synonym: "colforsin" RELATED INN [ChemIDplus:] synonym: "colforsina" RELATED [ChemIDplus:] synonym: "colforsine" RELATED [ChemIDplus:] synonym: "colforsinum" RELATED [ChemIDplus:] synonym: "C22H34O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4300863 "Beilstein Registry Number" xref: ChemIDplus:66575-29-9 "CAS Registry Number" xref: Patent:DE2557784 "Patent" xref: MSDchem:FOK "MSDchem" xref: Patent:US4088659 "Patent" xref: Patent:US4476140 "Patent" is_a: CHEBI:36770 [Term] id: CHEBI:42430 name: methylpiperazinoforskolin relationship: has_functional_parent CHEBI:42471 is_a: CHEBI:46920 [Term] id: CHEBI:50295 name: 1,9-dideoxyforskolin synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4aS,5S,6S,6aS,10aS,10bR)-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "(3R-(3alpha,4abeta,5beta,6beta,6aalpha,10abeta,10balpha))-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one" RELATED [ChemIDplus:] synonym: "7beta-acetoxy-8,13-epoxy-6beta-hydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "C22H34O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5304980 "Beilstein Registry Number" xref: ChemIDplus:64657-18-7 "CAS Registry Number" is_a: CHEBI:36770 [Term] id: CHEBI:50296 name: 9-deoxyforskolin synonym: "(3R,4aR,5S,6S,6aS,10S,10aS,10bS)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta-dihydroxylabd-14-en-11-one" RELATED [ChEBI:] synonym: "C22H34O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5999164 "Beilstein Registry Number" is_a: CHEBI:36770 [Term] id: CHEBI:32898 name: baccatin III alt_id: CHEBI:29546 alt_id: CHEBI:13870 synonym: "Baccatin III" EXACT [KEGG COMPOUND:] synonym: "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one" RELATED [ChemIDplus:] synonym: "baccatin III" EXACT [IntEnz:] synonym: "C31H38O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]4(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]5OC[C@@]25OC(C)=O)C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1445625 "Beilstein Registry Number" xref: ChemIDplus:27548-93-2 "CAS Registry Number" xref: KEGG COMPOUND:27548-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C11900 "KEGG COMPOUND" is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36064 [Term] id: CHEBI:18193 name: 10-deacetylbaccatin III alt_id: CHEBI:11300 alt_id: CHEBI:693 synonym: "5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "10-deacetylbaccatin III" EXACT [IntEnz:] synonym: "10-Deacetylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "C29H36O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]4(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]5OC[C@@]25OC(C)=O)C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:32981-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C11700 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32898 [Term] id: CHEBI:32897 name: 10-deacetyl-2-debenzoylbaccatin III alt_id: CHEBI:29460 alt_id: CHEBI:11299 synonym: "10-Deacetyl-2-debenzoylbaccatin III" EXACT [KEGG COMPOUND:] synonym: "10-deacetyl-2-debenzoylbaccatin III" EXACT [IntEnz:] synonym: "5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]4OC[C@@]24OC(C)=O)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11899 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32898 [Term] id: CHEBI:45863 name: taxol alt_id: CHEBI:7887 alt_id: CHEBI:45862 def: "Antineoplastic agent isolated from the bark of the Pacific yew tree, Taxus brevifolia." [] synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester" RELATED [ChemIDplus:] synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus:] synonym: "Paclitaxel" RELATED [KEGG COMPOUND:] synonym: "Taxol A" RELATED [ChemIDplus:] synonym: "TAXOL" EXACT [MSDchem:] synonym: "C47H51NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c6ccccc6)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]7OC[C@@]27OC(C)=O)C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/f/h48H" RELATED InChI [ChEBI:] xref: ChemIDplus:33069-62-4 "CAS Registry Number" xref: KEGG COMPOUND:33069-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C07394 "KEGG COMPOUND" xref: KEGG DRUG:D00491 "KEGG DRUG" xref: MSDchem:TA1 "MSDchem" is_a: CHEBI:35610 relationship: has_functional_parent CHEBI:32898 [Term] id: CHEBI:47770 name: phytantriol synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3" RELATED InChI [ChEBI:] is_a: CHEBI:23849 [Term] id: CHEBI:48936 name: 1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one synonym: "1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:10812805 "Beilstein Registry Number" is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:48937 [Term] id: CHEBI:48925 name: Phytophthora mating hormone alpha1 synonym: "(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:48936 [Term] id: CHEBI:49192 name: pimarane diterpenoids synonym: "pimarane diterpenoid" RELATED [ChEBI:] is_a: CHEBI:23849 relationship: has_parent_hydride CHEBI:36547 [Term] id: CHEBI:49191 name: momilactone A synonym: "3-oxo-9beta-pimara-7,15-dien-19,6beta-olide" RELATED [IUPAC:] synonym: "6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Momilacton A" RELATED [ChemIDplus:] synonym: "C20H26O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1689564 "Beilstein Registry Number" xref: ChemIDplus:51415-07-7 "CAS Registry Number" is_a: CHEBI:49192 is_a: CHEBI:49193 [Term] id: CHEBI:49195 name: 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide synonym: "3beta-hydroxy-6beta,18-epoxy-9beta-pimara-7,15-dien-18-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1261198 "Beilstein Registry Number" is_a: CHEBI:49193 is_a: CHEBI:49192 [Term] id: CHEBI:49193 name: diterpene lactones synonym: "diterpene lactone" RELATED [ChEBI:] is_a: CHEBI:37668 is_a: CHEBI:23849 [Term] id: CHEBI:50301 name: terpentecin synonym: "[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H28O6" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]3(CO3)C(=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:100440-25-3 "CAS Registry Number" is_a: CHEBI:23849 is_a: CHEBI:49319 [Term] id: CHEBI:25409 name: monoterpenoids def: "Terpenoids having a C10 skeleton." [] synonym: "monoterpenoid" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:17580 name: linalool alt_id: CHEBI:1417 alt_id: CHEBI:19917 alt_id: CHEBI:11712 synonym: "2,6-dimethylocta-2,7-dien-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-linalool" RELATED [NIST Chemistry WebBook:] synonym: "linalyl alcohol" RELATED [ChemIDplus:] synonym: "3,7-Dimethylocta-1,6-dien-3-ol" RELATED [KEGG COMPOUND:] synonym: "Linalool" EXACT [KEGG COMPOUND:] synonym: "3,7-dimethylocta-1,6-dien-3-ol" RELATED [IntEnz:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1362385 "Beilstein Registry Number" xref: Gmelin:406448 "Gmelin Registry Number" xref: NIST Chemistry WebBook:78-70-6 "CAS Registry Number" xref: KEGG COMPOUND:78-70-6 "CAS Registry Number" xref: KEGG COMPOUND:C03985 "KEGG COMPOUND" xref: ChemIDplus:78-70-6 "CAS Registry Number" is_a: CHEBI:25639 is_a: CHEBI:25409 [Term] id: CHEBI:98 name: (S)-linalool synonym: "(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(3S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(3S)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(S)-Linalol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-linalool" EXACT [IntEnz:] synonym: "(S)-(+)-Linalool" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC[C@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:126-90-9 "CAS Registry Number" xref: KEGG COMPOUND:126-90-9 "CAS Registry Number" xref: NIST Chemistry WebBook:126-90-9 "CAS Registry Number" xref: Beilstein:1721486 "Beilstein Registry Number" xref: KEGG COMPOUND:C11389 "KEGG COMPOUND" is_a: CHEBI:17580 relationship: is_enantiomer_of CHEBI:28 [Term] id: CHEBI:28 name: (R)-linalool synonym: "(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "(3R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(R)-3,7-dimethyl-1,6-octadien-3-ol" RELATED [ChemIDplus:] synonym: "(R)-(-)-Linalool" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC[C@@](C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:126-91-0 "CAS Registry Number" xref: KEGG COMPOUND:126-91-0 "CAS Registry Number" xref: Beilstein:1721487 "Beilstein Registry Number" xref: Beilstein:4290982 "Beilstein Registry Number" xref: KEGG COMPOUND:C11388 "KEGG COMPOUND" is_a: CHEBI:17580 relationship: is_enantiomer_of CHEBI:98 [Term] id: CHEBI:22912 name: bornane monoterpenoids is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35783 [Term] id: CHEBI:25590 name: norbornane monoterpenoids is_a: CHEBI:22912 [Term] id: CHEBI:10441 name: beta-santalol synonym: "(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol" RELATED [ChemIDplus:] synonym: "beta-Santalenol" RELATED [ChemIDplus:] synonym: "beta-Santalol" EXACT [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:77-42-9 "CAS Registry Number" xref: KEGG COMPOUND:77-42-9 "CAS Registry Number" xref: NIST Chemistry WebBook:77-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C09720 "KEGG COMPOUND" is_a: CHEBI:25590 is_a: CHEBI:33911 [Term] id: CHEBI:10330 name: alpha-santalol synonym: "(+)-alpha-Santalol" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-5-[(2R,3R,4S)-2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl]-2-methylpent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-alpha-Santalol" RELATED [ChemIDplus:] synonym: "Sandal" RELATED [ChemIDplus:] synonym: "Santalol A" RELATED [ChemIDplus:] synonym: "[R(Z)]-5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-2-penten-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Santalol" EXACT [KEGG COMPOUND:] synonym: "cis-alpha-Santalol" RELATED [ChemIDplus:] synonym: "d-alpha-Santalol" RELATED [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12?,13?,14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:115-71-9 "CAS Registry Number" xref: KEGG COMPOUND:115-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:115-71-9 "CAS Registry Number" xref: KEGG COMPOUND:C09719 "KEGG COMPOUND" is_a: CHEBI:22912 is_a: CHEBI:33911 [Term] id: CHEBI:28093 name: borneol alt_id: CHEBI:3150 alt_id: CHEBI:22913 synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-bornanol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-camphanol" RELATED [NIST Chemistry WebBook:] synonym: "endo-2-hydroxycamphane" RELATED [NIST Chemistry WebBook:] synonym: "Borneo camphor" RELATED [NIST Chemistry WebBook:] synonym: "Sumatra camphor" RELATED [NIST Chemistry WebBook:] synonym: "bornyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Borneol" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:185292 "Gmelin Registry Number" xref: Beilstein:1903042 "Beilstein Registry Number" xref: ChemIDplus:507-70-0 "CAS Registry Number" xref: NIST Chemistry WebBook:507-70-0 "CAS Registry Number" xref: KEGG COMPOUND:507-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C01411 "KEGG COMPOUND" is_a: CHEBI:22912 is_a: CHEBI:27311 [Term] id: CHEBI:15393 name: (+)-borneol alt_id: CHEBI:14 alt_id: CHEBI:18440 alt_id: CHEBI:10756 synonym: "(1R,2S,4R)-borneol" RELATED [ChemIDplus:] synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [ChemIDplus:] synonym: "(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-borneol" RELATED [ChemIDplus:] synonym: "D-borneol" RELATED [ChemIDplus:] synonym: "(+)-Borneol" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,4R)-(+)-Borneol" RELATED [KEGG COMPOUND:] synonym: "Borneocamphor" RELATED [KEGG COMPOUND:] synonym: "Sumatra camphor" RELATED [KEGG COMPOUND:] synonym: "d-Borneol" RELATED [KEGG COMPOUND:] synonym: "endo-2-Bornanol" RELATED [KEGG COMPOUND:] synonym: "(+)-borneol" EXACT [IntEnz:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2038056 "Beilstein Registry Number" xref: ChemIDplus:464-43-7 "CAS Registry Number" xref: KEGG COMPOUND:464-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C01765 "KEGG COMPOUND" is_a: CHEBI:28093 [Term] id: CHEBI:15394 name: (-)-borneol alt_id: CHEBI:18478 alt_id: CHEBI:10773 alt_id: CHEBI:83 synonym: "(1S,2R,4S)-(-)-borneol" RELATED [NIST Chemistry WebBook:] synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "l-borneol" RELATED [ChemIDplus:] synonym: "L-borneol" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Borneol" EXACT [KEGG COMPOUND:] synonym: "(1S,2R,4S)-(-)-Borneol" RELATED [KEGG COMPOUND:] synonym: "L-Borneol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2038053 "Beilstein Registry Number" xref: Beilstein:3587558 "Beilstein Registry Number" xref: ChemIDplus:464-45-9 "CAS Registry Number" xref: NIST Chemistry WebBook:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:464-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C01766 "KEGG COMPOUND" is_a: CHEBI:28093 [Term] id: CHEBI:36775 name: bornane-2,5-dione synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diketocamphane" RELATED [UM-BBD:] synonym: "2,5-dioxocamphane" RELATED [UM-BBD:] synonym: "bornane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CC(=O)C1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1939221 "Beilstein Registry Number" xref: ChemIDplus:4230-32-4 "CAS Registry Number" xref: UM-BBD:c0409 "UM-BBD compID" is_a: CHEBI:22912 [Term] id: CHEBI:15392 name: (1R)-bornane-2,5-dione alt_id: CHEBI:13 alt_id: CHEBI:19384 alt_id: CHEBI:18439 alt_id: CHEBI:10755 synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Bornane-2,5-dione" RELATED [KEGG COMPOUND:] synonym: "2,5-Diketocamphane" RELATED [KEGG COMPOUND:] synonym: "(+)-bornane-2,5-dione" RELATED [IntEnz:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03037 "KEGG COMPOUND" xref: Beilstein:3196616 "Beilstein Registry Number" is_a: CHEBI:36775 relationship: is_enantiomer_of CHEBI:36776 [Term] id: CHEBI:36776 name: (1S)-bornane-2,5-dione synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2613412 "Beilstein Registry Number" is_a: CHEBI:36775 relationship: is_enantiomer_of CHEBI:15392 [Term] id: CHEBI:34607 name: bornane-2,3-dione synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-bornanedione" RELATED [NIST Chemistry WebBook:] synonym: "Camphorquinone" RELATED [KEGG COMPOUND:] synonym: "bornane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "camphoquinone" RELATED [NIST Chemistry WebBook:] synonym: "camphor quinone" RELATED [ChemIDplus:] synonym: "camphoroquinone" RELATED [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:10373-78-1 "CAS Registry Number" xref: Beilstein:1909463 "Beilstein Registry Number" xref: KEGG COMPOUND:465-29-2 "CAS Registry Number" xref: NIST Chemistry WebBook:465-29-2 "CAS Registry Number" xref: Gmelin:482102 "Gmelin Registry Number" xref: KEGG COMPOUND:C14515 "KEGG COMPOUND" is_a: CHEBI:22912 [Term] id: CHEBI:36777 name: (1S)-bornane-2,3-dione synonym: "(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2613999 "Beilstein Registry Number" xref: ChemIDplus:2767-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2767-84-2 "CAS Registry Number" xref: Beilstein:3649450 "Beilstein Registry Number" is_a: CHEBI:34607 relationship: is_enantiomer_of CHEBI:36778 [Term] id: CHEBI:36778 name: (1R)-bornane-2,3-dione synonym: "(1R)-(-)-camphorquinone" RELATED [NIST Chemistry WebBook:] synonym: "(1R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1006674 "Gmelin Registry Number" xref: NIST Chemistry WebBook:10334-26-6 "CAS Registry Number" xref: Beilstein:2327696 "Beilstein Registry Number" xref: Beilstein:3649451 "Beilstein Registry Number" is_a: CHEBI:34607 relationship: is_enantiomer_of CHEBI:36777 [Term] id: CHEBI:25186 name: p-menthane monoterpenoids is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:25187 name: p-menthan-3-ol is_a: CHEBI:25186 is_a: CHEBI:27311 [Term] id: CHEBI:18451 name: neoisomenthol synonym: "(1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,3,cis-1,4-menthol" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "iso-neomenthol" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC(C)[C@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:491-02-1 "CAS Registry Number" xref: NIST Chemistry WebBook:491-02-1 "CAS Registry Number" is_a: CHEBI:25187 [Term] id: CHEBI:15402 name: (+)-neomenthol alt_id: CHEBI:18452 alt_id: CHEBI:34 alt_id: CHEBI:10763 synonym: "(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Neomenthol" EXACT [KEGG COMPOUND:] synonym: "(+)-neomenthol" EXACT [IntEnz:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2216-52-6 "CAS Registry Number" xref: KEGG COMPOUND:C00553 "KEGG COMPOUND" is_a: CHEBI:25187 [Term] id: CHEBI:15409 name: (-)-menthol alt_id: CHEBI:10779 alt_id: CHEBI:18493 alt_id: CHEBI:101 synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol" RELATED [ChEBI:] synonym: "hexahydrothymol" RELATED [ChEBI:] synonym: "(-)-Menthol" EXACT [KEGG COMPOUND:] synonym: "L-Menthol" RELATED [KEGG COMPOUND:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2216-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C00400 "KEGG COMPOUND" is_a: CHEBI:25187 [Term] id: CHEBI:36742 name: p-menthan-3-one alt_id: CHEBI:25188 alt_id: CHEBI:36497 synonym: "2-isopropyl-5-methylcyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(isopropyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "p-menthan-3-one" EXACT [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:10458-14-7 "CAS Registry Number" xref: NIST Chemistry WebBook:10458-14-7 "CAS Registry Number" xref: Gmelin:637156 "Gmelin Registry Number" xref: Beilstein:774527 "Beilstein Registry Number" is_a: CHEBI:25186 is_a: CHEBI:27311 [Term] id: CHEBI:36493 name: isomenthone synonym: "(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(Z)-p-menthan-3-one" RELATED [ChemIDplus:] synonym: "cis-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "cis-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:3195564 "Beilstein Registry Number" xref: ChemIDplus:491-07-6 "CAS Registry Number" xref: NIST Chemistry WebBook:491-07-6 "CAS Registry Number" is_a: CHEBI:36742 [Term] id: CHEBI:36492 name: (+)-isomenthone alt_id: CHEBI:29453 alt_id: CHEBI:18459 synonym: "(1R,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "d-isomenthone" RELATED [NIST Chemistry WebBook:] synonym: "(+)-Isomenthone" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1196-31-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1196-31-2 "CAS Registry Number" xref: Beilstein:2041366 "Beilstein Registry Number" xref: Beilstein:5245019 "Beilstein Registry Number" xref: KEGG COMPOUND:1196-31-2 "CAS Registry Number" xref: KEGG COMPOUND:C11952 "KEGG COMPOUND" is_a: CHEBI:36493 relationship: is_enantiomer_of CHEBI:36496 [Term] id: CHEBI:36496 name: (-)-isomenthone synonym: "(1S,4S)-(-)-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2S,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "(-)-isomenthone" EXACT [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:18309-28-9 "CAS Registry Number" xref: Beilstein:2205779 "Beilstein Registry Number" xref: Gmelin:506095 "Gmelin Registry Number" xref: Beilstein:5245022 "Beilstein Registry Number" is_a: CHEBI:36493 relationship: is_enantiomer_of CHEBI:36492 [Term] id: CHEBI:36503 name: menthone synonym: "(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "rel-(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [NIST Chemistry WebBook:] synonym: "trans-p-menthan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "trans-menthan-3-one" RELATED [ChemIDplus:] synonym: "trans-menthone" RELATED [ChemIDplus:] synonym: "menthone" EXACT [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] xref: Beilstein:10073224 "Beilstein Registry Number" xref: ChemIDplus:89-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:89-80-5 "CAS Registry Number" is_a: CHEBI:36742 [Term] id: CHEBI:31 name: (+)-menthone synonym: "(+)-Menthone" EXACT [KEGG COMPOUND:] synonym: "(1S,4R)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2R,5S)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2041367 "Beilstein Registry Number" xref: ChemIDplus:3391-87-5 "CAS Registry Number" xref: KEGG COMPOUND:3391-87-5 "CAS Registry Number" xref: Beilstein:5245020 "Beilstein Registry Number" xref: KEGG COMPOUND:C11390 "KEGG COMPOUND" is_a: CHEBI:36503 relationship: is_enantiomer_of CHEBI:15410 [Term] id: CHEBI:15410 name: (-)-menthone alt_id: CHEBI:10780 alt_id: CHEBI:18494 alt_id: CHEBI:102 synonym: "(1R,4S)-p-menthan-3-one" RELATED [IUPAC:] synonym: "(2S,5R)-2-isopropyl-5-methylcyclohexanone" RELATED [IUPAC:] synonym: "(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone" RELATED [ChemIDplus:] synonym: "l-menthone" RELATED [ChemIDplus:] synonym: "(-)-Menthone" EXACT [KEGG COMPOUND:] synonym: "l-Menthone" RELATED [KEGG COMPOUND:] synonym: "p-Menthan-3-one" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC[C@@H](C)CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2041368 "Beilstein Registry Number" xref: Beilstein:3648743 "Beilstein Registry Number" xref: Beilstein:3648744 "Beilstein Registry Number" xref: ChemIDplus:14073-97-3 "CAS Registry Number" xref: KEGG COMPOUND:14073-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C00843 "KEGG COMPOUND" is_a: CHEBI:36503 relationship: is_enantiomer_of CHEBI:31 [Term] id: CHEBI:25040 name: limonene monoterpenoids relationship: has_parent_hydride CHEBI:15384 is_a: CHEBI:25186 [Term] id: CHEBI:18515 name: (1S,2S,4R)-limonene-1,2-diol synonym: "(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1S,2S,4R)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2325340 "Beilstein Registry Number" xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" xref: ChEBI:c0673 "UM-BBD compID" is_a: CHEBI:25040 is_a: CHEBI:17219 relationship: is_enantiomer_of CHEBI:50244 [Term] id: CHEBI:16431 name: limonene 1,2-epoxide alt_id: CHEBI:14508 synonym: "1,2-epoxy-p-menth-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-epoxylimonene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [NIST Chemistry WebBook:] synonym: "limonene 1,2-epoxide" EXACT [NIST Chemistry WebBook:] synonym: "limonene 1,2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "limonene-1,2-epoxide" RELATED [IntEnz:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)OC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:111814 "Beilstein Registry Number" xref: ChemIDplus:1195-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1195-92-2 "CAS Registry Number" is_a: CHEBI:25040 [Term] id: CHEBI:35672 name: (4R)-limonene 1,2-epoxide alt_id: CHEBI:18577 alt_id: CHEBI:6465 synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [IUPAC:] synonym: "(4R)-Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] synonym: "1,2-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "Limonene oxide" RELATED [KEGG COMPOUND:] synonym: "Limonene-1,2-epoxide" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC2(C)OC2C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0672 "UM-BBD compID" xref: KEGG COMPOUND:1195-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C07271 "KEGG COMPOUND" is_a: CHEBI:16431 relationship: has_parent_hydride CHEBI:15382 [Term] id: CHEBI:43812 name: (4R)-limonene 1alpha,2alpha-epoxide alt_id: CHEBI:35667 alt_id: CHEBI:43811 synonym: "(+)-trans-limonene oxide" RELATED [ChemIDplus:] synonym: "(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [MSDchem:] synonym: "1alpha,2alpha-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "D-LIMONENE 1,2-EPOXIDE" RELATED [MSDchem:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6909-30-4 "CAS Registry Number" xref: Beilstein:80940 "Beilstein Registry Number" xref: MSDchem:LEO "MSDchem" is_a: CHEBI:35672 [Term] id: CHEBI:35669 name: (4R)-limonene 1beta,2beta-epoxide synonym: "(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" RELATED [ChEBI:] synonym: "1beta,2beta-epoxy-4betaH-p-menth-8-ene" RELATED [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4680-24-4 "CAS Registry Number" xref: Beilstein:80941 "Beilstein Registry Number" is_a: CHEBI:35672 [Term] id: CHEBI:15420 name: perillyl alcohol alt_id: CHEBI:8022 alt_id: CHEBI:14772 alt_id: CHEBI:18496 synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" RELATED [ChemIDplus:] synonym: "4-(1-Methylethenyl)-1-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "4-Isopropenyl-1-cyclohexene carbinol" RELATED [ChemIDplus:] synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChemIDplus:] synonym: "Isocarveol" RELATED [ChemIDplus:] synonym: "Perilla alcohol" RELATED [ChemIDplus:] synonym: "Perillol" RELATED [ChemIDplus:] synonym: "[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Mentha-1,8-dien-7-ol" RELATED [ChemIDplus:] synonym: "Perillyl alcohol" EXACT [KEGG COMPOUND:] synonym: "perillyl alcohol" EXACT [IntEnz:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:536-59-4 "CAS Registry Number" xref: KEGG COMPOUND:536-59-4 "CAS Registry Number" xref: KEGG COMPOUND:C02452 "KEGG COMPOUND" is_a: CHEBI:25040 [Term] id: CHEBI:10782 name: (-)-perillyl alcohol synonym: "(-)-Perillyl alcohol" EXACT [KEGG COMPOUND:] synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" RELATED [ChEBI:] synonym: "Perillyl alcohol" RELATED [KEGG COMPOUND:] synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CCC(CO)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02452 "KEGG COMPOUND" is_a: CHEBI:15420 [Term] id: CHEBI:17219 name: limonene-1,2-diol alt_id: CHEBI:6464 alt_id: CHEBI:14507 synonym: "1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-" RELATED [ChemIDplus:] synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Menth-8(9)-ene-1,2-diol" RELATED [ChemIDplus:] synonym: "Limonene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "limonene-1,2-diol" EXACT [IntEnz:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)(O)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1946-00-5 "CAS Registry Number" xref: Beilstein:2553629 "Beilstein Registry Number" xref: KEGG COMPOUND:C07276 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:15384 is_a: CHEBI:25040 [Term] id: CHEBI:50244 name: (1R,2R,4S)-limonene-1,2-diol synonym: "(1R,2R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,4S)-4-isopropenyl-1-methylcyclohexane-1,2-diol" RELATED [ChEBI:] synonym: "(1R,2R,4S)-menth-8-ene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3195724 "Beilstein Registry Number" is_a: CHEBI:17219 relationship: is_enantiomer_of CHEBI:18515 [Term] id: CHEBI:23046 name: carveol synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Isopropenyl-2-methyl-2-cyclohexen-1-ol" RELATED [ChemIDplus:] synonym: "p-Mentha-1,8-dien-6-ol" RELATED [ChemIDplus:] synonym: "p-Mentha-6,8-dien-2-ol" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=C)C1CC=C(C)C(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1861032 "Beilstein Registry Number" xref: ChemIDplus:99-48-9 "CAS Registry Number" is_a: CHEBI:27311 is_a: CHEBI:25040 [Term] id: CHEBI:15389 name: (-)-trans-carveol alt_id: CHEBI:133 alt_id: CHEBI:18497 alt_id: CHEBI:10769 synonym: "(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "(-)-trans-carveol" EXACT [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206715 "Beilstein Registry Number" xref: KEGG COMPOUND:C00964 "KEGG COMPOUND" xref: ChEBI:c0628 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:15388 is_a: CHEBI:23046 [Term] id: CHEBI:15388 name: (+)-trans-carveol alt_id: CHEBI:59 alt_id: CHEBI:10753 synonym: "(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-trans-Carveol" EXACT [KEGG COMPOUND:] synonym: "(4S,6R)-trans-Carveol" RELATED [KEGG COMPOUND:] synonym: "(+)-trans-carveol" EXACT [IntEnz:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CC=C(C)[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206717 "Beilstein Registry Number" xref: KEGG COMPOUND:C11409 "KEGG COMPOUND" is_a: CHEBI:23046 relationship: is_enantiomer_of CHEBI:15389 [Term] id: CHEBI:50246 name: 1-hydroxylimonen-2-one synonym: "1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:6288974 "Beilstein Registry Number" is_a: CHEBI:25040 [Term] id: CHEBI:38249 name: (1S,4R)-1-hydroxylimonen-2-one alt_id: CHEBI:18517 alt_id: CHEBI:29456 synonym: "(1S,4R)-1-hydroxy-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [IUPAC:] synonym: "(1S,4R)-1-Hydroxy-2-oxolimonene" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: UM-BBD:24047-74-3 "CAS Registry Number" xref: ChEBI:c0674 "UM-BBD compID" xref: KEGG COMPOUND:24047-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C11937 "KEGG COMPOUND" is_a: CHEBI:50246 relationship: is_enantiomer_of CHEBI:50245 [Term] id: CHEBI:50245 name: (1R,4S)-1-hydroxylimonen-2-one synonym: "(1R,4S)-1-hydroxymenth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-1-hydroxy-2-oxolimonene" RELATED [ChEBI:] synonym: "(2R,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50246 relationship: is_enantiomer_of CHEBI:38249 [Term] id: CHEBI:26590 name: sabinol is_a: CHEBI:25186 [Term] id: CHEBI:15387 name: (+)-cis-sabinol alt_id: CHEBI:18445 alt_id: CHEBI:10752 alt_id: CHEBI:55 synonym: "(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-sabinol" EXACT [ChEBI:] synonym: "(+)-cis-sabinol" EXACT [IntEnz:] synonym: "(+)-cis-Sabinol" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@]12C[C@@H](O)C(=C)[C@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:471-16-9 "CAS Registry Number" xref: KEGG COMPOUND:C02213 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18481 is_a: CHEBI:26590 [Term] id: CHEBI:18481 name: (-)-cis-sabinol is_a: CHEBI:26590 relationship: is_enantiomer_of CHEBI:15387 [Term] id: CHEBI:26381 name: p-menth-4(8)-en-3-one synonym: "(+-)-Pulegone" RELATED [ChemIDplus:] synonym: "1-Isopropylidene-4-methyl-2-cyclohexanone" RELATED [ChemIDplus:] synonym: "1-Methyl-4-isopropylidene-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "4(8)-p-Menthen-3-one" RELATED [ChemIDplus:] synonym: "5-Methyl-2-(1-methylethylidene)cyclohexanone" RELATED [ChemIDplus:] synonym: "5-Methyl-2-isopropylidenecyclohexanone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pulegone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(=C(\\C)C)\\C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:15932-80-6 "CAS Registry Number" is_a: CHEBI:27311 is_a: CHEBI:25186 [Term] id: CHEBI:35596 name: (+)-pulegone alt_id: CHEBI:18460 alt_id: CHEBI:8635 synonym: "(+)-(R)-Pulegone" RELATED [ChemIDplus:] synonym: "(1R)-(+)-p-Menth-4(8)-en-3-one" RELATED [ChemIDplus:] synonym: "(5R)-2-isopropylidene-5-methylcyclohexanone" RELATED [ChEBI:] synonym: "(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "d-Pulegone" RELATED [ChemIDplus:] synonym: "(+)-Pulegone" EXACT [KEGG COMPOUND:] synonym: "Pulegone" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC(=C(/C)C)\\C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:89-82-7 "CAS Registry Number" xref: KEGG COMPOUND:89-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C09893 "KEGG COMPOUND" is_a: CHEBI:26381 [Term] id: CHEBI:16377 name: sabinene hydrate alt_id: CHEBI:15057 alt_id: CHEBI:8993 alt_id: CHEBI:26589 synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "sabinene hydrate" EXACT [IntEnz:] synonym: "Sabinene hydrate" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(O)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:546-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C02462 "KEGG COMPOUND" is_a: CHEBI:25186 [Term] id: CHEBI:23243 name: cineoles is_a: CHEBI:27311 is_a: CHEBI:25186 [Term] id: CHEBI:27961 name: 1,8-cineole alt_id: CHEBI:35814 alt_id: CHEBI:41535 alt_id: CHEBI:23242 alt_id: CHEBI:561 alt_id: CHEBI:18956 synonym: "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-cineole" EXACT [IUBMB:] synonym: "1,8-epoxy-p-menthane" RELATED [ChemIDplus:] synonym: "1,8-oxido-p-menthane" RELATED [NIST Chemistry WebBook:] synonym: "cajeputol" RELATED [ChemIDplus:] synonym: "cineole" RELATED [ChemIDplus:] synonym: "eucalyptol" RELATED [ChemIDplus:] synonym: "Zineol" RELATED [NIST Chemistry WebBook:] synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" RELATED [MSDchem:] synonym: "1,8-Cineol" RELATED [KEGG COMPOUND:] synonym: "1,8-Cineole" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C[C@]12CC[C@H](CC1)C(C)(C)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] xref: Beilstein:105109 "Beilstein Registry Number" xref: Gmelin:131076 "Gmelin Registry Number" xref: ChemIDplus:470-82-6 "CAS Registry Number" xref: Beilstein:5239941 "Beilstein Registry Number" xref: MSDchem:CNL "MSDchem" xref: KEGG COMPOUND:470-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C09844 "KEGG COMPOUND" is_a: CHEBI:35617 is_a: CHEBI:23243 [Term] id: CHEBI:16271 name: 6-endo-hydroxycineole alt_id: CHEBI:20718 alt_id: CHEBI:12200 alt_id: CHEBI:2239 synonym: "(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-endo-hydroxycineole" EXACT [IntEnz:] synonym: "6-endo-Hydroxycineole" EXACT [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5727572 "Beilstein Registry Number" xref: KEGG COMPOUND:C03092 "KEGG COMPOUND" is_a: CHEBI:23243 [Term] id: CHEBI:16123 name: 6-oxocineole alt_id: CHEBI:2228 alt_id: CHEBI:12225 alt_id: CHEBI:20748 synonym: "(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one" RELATED [ChemIDplus:] synonym: "(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one" RELATED [ChemIDplus:] synonym: "(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one" RELATED [KEGG COMPOUND:] synonym: "6-Oxocineole" EXACT [KEGG COMPOUND:] synonym: "6-oxocineole" EXACT [IntEnz:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:70222-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C00848 "KEGG COMPOUND" xref: Beilstein:81893 "Beilstein Registry Number" is_a: CHEBI:23243 [Term] id: CHEBI:35811 name: 6-exo-hydroxycineole synonym: "(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1422122 "Beilstein Registry Number" is_a: CHEBI:23243 [Term] id: CHEBI:15403 name: (+)-sabinone alt_id: CHEBI:18455 alt_id: CHEBI:10764 alt_id: CHEBI:46 synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-sabinone" EXACT [IntEnz:] synonym: "(+)-Sabinone" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01868 "KEGG COMPOUND" is_a: CHEBI:25186 [Term] id: CHEBI:37046 name: p-menth-8-en-3-one synonym: "1-Methyl-4-isopropenyl-3-cyclohexanone" RELATED [ChemIDplus:] synonym: "5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-menth-8-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopulegone" RELATED [ChemIDplus:] synonym: "CC1CCC(C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:29606-79-9 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:37047 name: (+)-cis-isopulegone alt_id: CHEBI:18444 alt_id: CHEBI:29455 synonym: "(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-Isopulegone" EXACT [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C(C)=C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2500102 "Beilstein Registry Number" xref: KEGG COMPOUND:C11951 "KEGG COMPOUND" is_a: CHEBI:37046 [Term] id: CHEBI:38265 name: carvone synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenyl-2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] synonym: "Carvon" RELATED [ChEBI:] synonym: "Karvon" RELATED [ChemIDplus:] synonym: "carvone" EXACT [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CC=C(C)C(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Gmelin:102300 "Gmelin Registry Number" xref: ChemIDplus:1364206 "Beilstein Registry Number" xref: ChemIDplus:99-49-0 "CAS Registry Number" xref: NIST Chemistry WebBook:99-49-0 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:15400 name: (-)-carvone alt_id: CHEBI:86 alt_id: CHEBI:10775 alt_id: CHEBI:18480 synonym: "(4R)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(-)-p-mentha-6,8-dien-2-one" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "l-1-methyl-4-isopropenyl-6-cyclohexen-2-one" RELATED [NIST Chemistry WebBook:] synonym: "l-p-mentha-1(6),8-dien-2-one" RELATED [ChemIDplus:] synonym: "l-carvone" RELATED [ChemIDplus:] synonym: "levo-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Carvone" EXACT [KEGG COMPOUND:] synonym: "(4R)-Carvone" RELATED [KEGG COMPOUND:] synonym: "(-)-carvone" EXACT [IntEnz:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C(=O)C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206714 "Beilstein Registry Number" xref: Beilstein:3588497 "Beilstein Registry Number" xref: ChemIDplus:6485-40-1 "CAS Registry Number" xref: Gmelin:83213 "Gmelin Registry Number" xref: KEGG COMPOUND:6485-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C01767 "KEGG COMPOUND" xref: NIST Chemistry WebBook:6485-40-1 "CAS Registry Number" xref: UM-BBD:c0627 "UM-BBD compID" is_a: CHEBI:38265 relationship: is_enantiomer_of CHEBI:15399 [Term] id: CHEBI:15399 name: (+)-carvone alt_id: CHEBI:5 alt_id: CHEBI:10759 synonym: "(4S)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" RELATED [ChemIDplus:] synonym: "(S)-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "d-(+)-carvone" RELATED [NIST Chemistry WebBook:] synonym: "d-carvone" RELATED [ChemIDplus:] synonym: "(+)-(S)-Carvone" RELATED [KEGG COMPOUND:] synonym: "(+)-Carvone" EXACT [KEGG COMPOUND:] synonym: "Carvol" RELATED [KEGG COMPOUND:] synonym: "Carvone" RELATED [KEGG COMPOUND:] synonym: "(+)-carvone" EXACT [IntEnz:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C(C)C(=O)C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042970 "Beilstein Registry Number" xref: ChemIDplus:2244-16-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2244-16-8 "CAS Registry Number" xref: Beilstein:3588498 "Beilstein Registry Number" xref: Gmelin:637294 "Gmelin Registry Number" xref: Beilstein:6767373 "Beilstein Registry Number" xref: KEGG COMPOUND:2244-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C11383 "KEGG COMPOUND" is_a: CHEBI:38265 relationship: is_enantiomer_of CHEBI:15400 [Term] id: CHEBI:2866 name: ascaridole synonym: "1,4-epidioxy-p-menth-2-ene" RELATED [ChemIDplus:] synonym: "1,4-peroxido-p-menthene-2" RELATED [ChemIDplus:] synonym: "1,4-peroxy-p-menth-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ascaridole" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C12CCC(C)(OO1)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:121382 "Beilstein Registry Number" xref: ChemIDplus:512-85-6 "CAS Registry Number" xref: KEGG COMPOUND:512-85-6 "CAS Registry Number" xref: NIST Chemistry WebBook:512-85-6 "CAS Registry Number" xref: KEGG COMPOUND:C09836 "KEGG COMPOUND" is_a: CHEBI:25186 is_a: CHEBI:35444 [Term] id: CHEBI:48933 name: piperitone synonym: "3-Carvomenthenone" RELATED [ChemIDplus:] synonym: "3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Isopropyl-3-methylcyclohex-2-enone" RELATED [ChemIDplus:] synonym: "p-Menth-1-en-3-one" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1907772 "Beilstein Registry Number" xref: ChemIDplus:89-81-6 "CAS Registry Number" xref: Patent:US2972632 "Patent" is_a: CHEBI:25186 [Term] id: CHEBI:41 name: (+)-piperitone synonym: "(+)-Piperitone" EXACT [KEGG COMPOUND:] synonym: "(6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-piperitone" RELATED [ChEBI:] synonym: "(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "alpha-Piperitone" RELATED [ChemIDplus:] synonym: "d-Piperitone" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042974 "Beilstein Registry Number" xref: ChemIDplus:6091-50-5 "CAS Registry Number" xref: KEGG COMPOUND:6091-50-5 "CAS Registry Number" xref: KEGG COMPOUND:C09885 "KEGG COMPOUND" is_a: CHEBI:48933 relationship: is_enantiomer_of CHEBI:48934 [Term] id: CHEBI:48934 name: (-)-piperitone synonym: "(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one" RELATED [IUPAC:] synonym: "(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" RELATED [ChemIDplus:] synonym: "(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one" RELATED [ChemIDplus:] synonym: "l-piperitone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H]1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206720 "Beilstein Registry Number" xref: ChemIDplus:4573-50-6 "CAS Registry Number" is_a: CHEBI:48933 relationship: is_enantiomer_of CHEBI:41 [Term] id: CHEBI:26153 name: p-menthadien-3-one is_a: CHEBI:27311 is_a: CHEBI:25186 [Term] id: CHEBI:50110 name: isopiperitenone alt_id: CHEBI:14475 alt_id: CHEBI:24912 synonym: "isopiperitenone" EXACT [IntEnz:] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropenyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopiperitenon" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1935030 "Beilstein Registry Number" xref: Beilstein:6890729 "Beilstein Registry Number" xref: ChemIDplus:529-01-1 "CAS Registry Number" xref: NIST Chemistry WebBook:529-01-1 "CAS Registry Number" is_a: CHEBI:26153 [Term] id: CHEBI:15408 name: (-)-isopiperitenone alt_id: CHEBI:18486 alt_id: CHEBI:10777 alt_id: CHEBI:94 synonym: "(4R)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-isopiperitenone" EXACT [ChEBI:] synonym: "(-)-isoperitenone" RELATED [IntEnz:] synonym: "(-)-(4R)-Isopiperitenone" RELATED [KEGG COMPOUND:] synonym: "(-)-Isopiperitenone" EXACT [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5849572 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01020030 "LIPID MAPS instance" xref: UM-BBD:c0671 "UM-BBD compID" xref: KEGG COMPOUND:80995-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C02485 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:6041 is_a: CHEBI:50110 [Term] id: CHEBI:6041 name: (+)-isopiperitenone synonym: "(4S)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopiperitenone" RELATED [KEGG COMPOUND:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2613177 "Beilstein Registry Number" xref: Beilstein:5247310 "Beilstein Registry Number" xref: KEGG COMPOUND:529-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C02289 "KEGG COMPOUND" is_a: CHEBI:50110 relationship: is_enantiomer_of CHEBI:15408 [Term] id: CHEBI:17304 name: piperitenone alt_id: CHEBI:26152 alt_id: CHEBI:8239 alt_id: CHEBI:14842 synonym: "p-mentha-1,4(8)-dien-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Piperitenone" EXACT [KEGG COMPOUND:] synonym: "piperitenone" EXACT [IntEnz:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C1/CCC(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:491-09-8 "CAS Registry Number" xref: Beilstein:6717316 "Beilstein Registry Number" xref: KEGG COMPOUND:491-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C01951 "KEGG COMPOUND" is_a: CHEBI:26153 [Term] id: CHEBI:50215 name: dihydrocarveol synonym: "1,6-Dihydrocarveol" RELATED [ChemIDplus:] synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanol" RELATED [ChemIDplus:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenylcyclohexanol" RELATED [ChEBI:] synonym: "5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(CC1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2205768 "Beilstein Registry Number" xref: ChemIDplus:619-01-2 "CAS Registry Number" xref: NIST Chemistry WebBook:619-01-2 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:149 name: (-)-dihydrocarveol synonym: "(1R,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2R,4R)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2325090 "Beilstein Registry Number" xref: KEGG COMPOUND:C11396 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50235 [Term] id: CHEBI:50235 name: (+)-dihydrocarveol alt_id: CHEBI:50216 alt_id: CHEBI:162 synonym: "(1S,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2S,4S)-Dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2325089 "Beilstein Registry Number" xref: KEGG COMPOUND:C11413 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:149 [Term] id: CHEBI:50233 name: (+)-isodihydrocarveol alt_id: CHEBI:50227 alt_id: CHEBI:161 synonym: "(1S,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S,4R)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2553476 "Beilstein Registry Number" xref: KEGG COMPOUND:C11399 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:150 [Term] id: CHEBI:150 name: (-)-isodihydrocarveol synonym: "(1R,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2R,4S)-Iso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2433199 "Beilstein Registry Number" xref: KEGG COMPOUND:C11411 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50233 [Term] id: CHEBI:153 name: (-)-neoisodihydrocarveol synonym: "(1R,2S,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,4S)- Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3195555 "Beilstein Registry Number" xref: KEGG COMPOUND:C11410 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:50232 [Term] id: CHEBI:50232 name: (+)-neoisodihydrocarveol alt_id: CHEBI:50230 alt_id: CHEBI:156 synonym: "(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4R)-Neoiso-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4840343 "Beilstein Registry Number" xref: KEGG COMPOUND:C11400 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:153 [Term] id: CHEBI:152 name: (+)-neodihydrocarveol synonym: "(1R,2S,4R)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1R,2S,4R)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2205769 "Beilstein Registry Number" xref: KEGG COMPOUND:C11397 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:158 [Term] id: CHEBI:158 name: (-)-neodihydrocarveol synonym: "(1R,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S)-5-isopropenyl-2-methylcyclohexanol" RELATED [ChEBI:] synonym: "(1S,2R,4S)-p-menth-8-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2R,4S)-Neo-dihydrocarveol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2325091 "Beilstein Registry Number" xref: KEGG COMPOUND:C11416 "KEGG COMPOUND" is_a: CHEBI:50215 relationship: is_enantiomer_of CHEBI:152 [Term] id: CHEBI:23733 name: dihydrocarvone synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanone" RELATED [ChEBI:] synonym: "2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "8-p-Menthen-2-one" RELATED [UM-BBD:] synonym: "p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Menth-8(9)-en-2-one" RELATED [UM-BBD:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1238596 "Beilstein Registry Number" xref: ChemIDplus:7764-50-3 "CAS Registry Number" is_a: CHEBI:25186 [Term] id: CHEBI:154 name: (+)-dihydrocarvone synonym: "(1R,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one" RELATED [ChemIDplus:] synonym: "d-Dihydrocarvone" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2044615 "Beilstein Registry Number" xref: ChemIDplus:5524-05-0 "CAS Registry Number" xref: KEGG COMPOUND:C11398 "KEGG COMPOUND" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:168 [Term] id: CHEBI:168 name: (-)-dihydrocarvone synonym: "(1S,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S)-Dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2413504 "Beilstein Registry Number" xref: KEGG COMPOUND:C11415 "KEGG COMPOUND" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:154 [Term] id: CHEBI:155 name: (-)-isodihydrocarvone synonym: "(1R,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,5S)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2R,5S)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2326990 "Beilstein Registry Number" xref: KEGG COMPOUND:C11412 "KEGG COMPOUND" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:166 [Term] id: CHEBI:166 name: (+)-isodihydrocarvone synonym: "(1S,4R)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-Iso-dihydrocarvone" RELATED [KEGG COMPOUND:] synonym: "(2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-2-methyl-5-isopropenylcyclohexanone" RELATED [ChEBI:] synonym: "(2S,5R)-5-isopropenyl-2-methylcyclohexanone" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC1=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3030530 "Beilstein Registry Number" xref: KEGG COMPOUND:C11401 "KEGG COMPOUND" is_a: CHEBI:23733 relationship: is_enantiomer_of CHEBI:155 [Term] id: CHEBI:26133 name: pinane monoterpenoids is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35710 [Term] id: CHEBI:29060 name: alpha-pinene oxide alt_id: CHEBI:12341 alt_id: CHEBI:10327 alt_id: CHEBI:22466 synonym: "2,3-epoxypinane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane" RELATED [IUPAC:] synonym: "2-pinene oxide" RELATED [ChemIDplus:] synonym: "alpha-pinene epoxide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-pinene oxide" EXACT [IntEnz:] synonym: "alpha-Pinene-oxide" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CC3OC3(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1686-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1686-14-2 "CAS Registry Number" xref: Gmelin:1773234 "Gmelin Registry Number" xref: UM-BBD:74525-43-2 "CAS Registry Number" xref: Beilstein:80360 "Beilstein Registry Number" xref: KEGG COMPOUND:72936-74-4 "CAS Registry Number" xref: KEGG COMPOUND:C02759 "KEGG COMPOUND" xref: ChEBI:c0679 "UM-BBD compID" is_a: CHEBI:26133 [Term] id: CHEBI:26137 name: pinocarveol synonym: "10-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "2(10)-Pinen-3-ol" RELATED [ChemIDplus:] synonym: "3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane" RELATED [ChemIDplus:] synonym: "6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [UM-BBD:] synonym: "CC1(C)C2CC(O)C(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:5947-36-4 "CAS Registry Number" xref: NIST Chemistry WebBook:5947-36-4 "CAS Registry Number" xref: UM-BBD:5947-36-4 "CAS Registry Number" xref: ChEBI:c0629 "UM-BBD compID" is_a: CHEBI:26133 [Term] id: CHEBI:36739 name: fenchane monoterpenoids is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:36611 [Term] id: CHEBI:15405 name: (-)-endo-fenchol alt_id: CHEBI:18482 alt_id: CHEBI:131 alt_id: CHEBI:10768 synonym: "(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol" RELATED [JCBN:] synonym: "(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-fenchyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "endo-alpha-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "endo-fenchol" RELATED [NIST Chemistry WebBook:] synonym: "1,3,3-trimethyl-2-norbornanol" RELATED [ChEBI:] synonym: "(-)-endo-Fenchol" EXACT [KEGG COMPOUND:] synonym: "Fenchyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2038083 "Beilstein Registry Number" xref: Gmelin:2094057 "Gmelin Registry Number" xref: Beilstein:3648192 "Beilstein Registry Number" xref: NIST Chemistry WebBook:512-13-0 "CAS Registry Number" xref: ChemIDplus:512-13-0 "CAS Registry Number" xref: KEGG COMPOUND:1632-73-1 "CAS Registry Number" xref: KEGG COMPOUND:C02344 "KEGG COMPOUND" is_a: CHEBI:36739 [Term] id: CHEBI:28258 name: vomifoliol alt_id: CHEBI:69 alt_id: CHEBI:11087 alt_id: CHEBI:18464 synonym: "4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionol" RELATED [ChEBI:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04166 "KEGG COMPOUND" xref: Beilstein:2331902 "Beilstein Registry Number" is_a: CHEBI:36739 [Term] id: CHEBI:49156 name: (6S)-vomifoliol synonym: "(4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7688381 "Beilstein Registry Number" is_a: CHEBI:28258 [Term] id: CHEBI:49164 name: (6S,9R)-vomifoliol alt_id: CHEBI:49157 alt_id: CHEBI:10020 synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "(6S,9R)-6-hydroxy-3-oxo-alpha-ionol" RELATED [IntEnz:] synonym: "Vomifoliol" RELATED [KEGG COMPOUND:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1877674 "Beilstein Registry Number" xref: KEGG COMPOUND:23526-45-6 "CAS Registry Number" xref: KEGG COMPOUND:C01760 "KEGG COMPOUND" is_a: CHEBI:49156 relationship: is_enantiomer_of CHEBI:49160 [Term] id: CHEBI:49158 name: (6S,9S)-vomifoliol synonym: "(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2331903 "Beilstein Registry Number" is_a: CHEBI:49156 relationship: is_enantiomer_of CHEBI:49162 [Term] id: CHEBI:49161 name: (6R)-vomifoliol synonym: "(4R)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:28258 [Term] id: CHEBI:49160 name: (6R,9S)-vomifoliol synonym: "(4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2617867 "Beilstein Registry Number" is_a: CHEBI:49161 relationship: is_enantiomer_of CHEBI:49164 [Term] id: CHEBI:49162 name: (6R,9R)-vomifoliol synonym: "(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H20O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10076947 "Beilstein Registry Number" is_a: CHEBI:49161 relationship: is_enantiomer_of CHEBI:49158 [Term] id: CHEBI:18429 name: dehydrovomifoliol alt_id: CHEBI:18465 alt_id: CHEBI:70 alt_id: CHEBI:11088 synonym: "(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione" RELATED [JCBN:] synonym: "4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+/-)-6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionone" RELATED [KEGG COMPOUND:] synonym: "6-hydroxy-3-oxo-alpha-ionone" RELATED [ChEBI:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+" RELATED InChI [ChEBI:] xref: Beilstein:2050826 "Beilstein Registry Number" xref: KEGG COMPOUND:C04223 "KEGG COMPOUND" is_a: CHEBI:36739 [Term] id: CHEBI:4372 name: (6S)-dehydrovomifoliol synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one" RELATED [IUBMB:] synonym: "(6S)-6-hydroxy-3-oxo-alpha-ionone" RELATED [IntEnz:] synonym: "Dehydrovomifoliol" RELATED [KEGG COMPOUND:] synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15764-81-5 "CAS Registry Number" xref: Beilstein:2050827 "Beilstein Registry Number" xref: KEGG COMPOUND:C02533 "KEGG COMPOUND" is_a: CHEBI:18429 relationship: is_enantiomer_of CHEBI:49177 [Term] id: CHEBI:49177 name: (6R)-dehydrovomifoliol synonym: "(4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one" RELATED [ChEBI:] synonym: "C13H18O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4415879 "Beilstein Registry Number" is_a: CHEBI:18429 relationship: is_enantiomer_of CHEBI:4372 [Term] id: CHEBI:4999 name: fenchone synonym: "1,3,3-trimethyl-2-norbornanone" RELATED [ChemIDplus:] synonym: "1,3,3-trimethyl-2-norcamphanone" RELATED [ChemIDplus:] synonym: "1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "Fenchone" EXACT [KEGG COMPOUND:] synonym: "fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1195-79-5 "CAS Registry Number" xref: KEGG COMPOUND:1195-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1195-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" is_a: CHEBI:36739 [Term] id: CHEBI:36612 name: (1R,4S)-fenchone synonym: "(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1R,4S)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S)-(+)-fenchone" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H]2CC[C@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:7787-20-4 "CAS Registry Number" xref: KEGG COMPOUND:C09859 "KEGG COMPOUND" is_a: CHEBI:4999 relationship: is_enantiomer_of CHEBI:165 [Term] id: CHEBI:165 name: (1S,4R)-fenchone synonym: "(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" RELATED [IUPAC:] synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R)-(-)-Fenchone" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4695-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C11387 "KEGG COMPOUND" is_a: CHEBI:4999 relationship: is_enantiomer_of CHEBI:36612 [Term] id: CHEBI:47856 name: citronellal synonym: "2,3-dihydrocitral" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-6-octen-1-al" RELATED [ChemIDplus:] synonym: "3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:106-23-0 "CAS Registry Number" xref: Beilstein:1209447 "Beilstein Registry Number" xref: Gmelin:1521962 "Gmelin Registry Number" xref: Beilstein:1720789 "Beilstein Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:299 name: (R)-(+)-citronellal synonym: "(3R)-(+)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "(3R)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(3R)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,7-dimethyl-6-octenal" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3,7-dimethyloct-6-enal" RELATED [ChemIDplus:] synonym: "(R)-(+)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@H](C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720791 "Beilstein Registry Number" xref: ChemIDplus:2385-77-5 "CAS Registry Number" xref: KEGG COMPOUND:2385-77-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2385-77-5 "CAS Registry Number" xref: Beilstein:4654384 "Beilstein Registry Number" xref: Gmelin:985290 "Gmelin Registry Number" xref: KEGG COMPOUND:C09848 "KEGG COMPOUND" is_a: CHEBI:47856 relationship: is_enantiomer_of CHEBI:368 [Term] id: CHEBI:368 name: (S)-(-)-citronellal synonym: "(3S)-(-)-citronellal" RELATED [NIST Chemistry WebBook:] synonym: "(3S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(3S)-3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3,7-dimethyl-6-octenal" RELATED [ChemIDplus:] synonym: "(S)-(-)-Citronellal" EXACT [KEGG COMPOUND:] synonym: "(S)-3,7-Dimethyloct-6-enal" RELATED [KEGG COMPOUND:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@@H](C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720790 "Beilstein Registry Number" xref: Gmelin:2038127 "Gmelin Registry Number" xref: Beilstein:4654383 "Beilstein Registry Number" xref: ChemIDplus:5949-05-3 "CAS Registry Number" xref: KEGG COMPOUND:5949-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5949-05-3 "CAS Registry Number" xref: KEGG COMPOUND:C11384 "KEGG COMPOUND" is_a: CHEBI:47856 relationship: is_enantiomer_of CHEBI:299 [Term] id: CHEBI:48317 name: 6-methoxy-2,6-dimethyloctanal synonym: "6-methoxy-2,6-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H22O2" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(CCCC(C)C=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3" RELATED InChI [ChEBI:] xref: Patent:WO2007030967 "Patent" is_a: CHEBI:48318 is_a: CHEBI:17478 is_a: CHEBI:25409 [Term] id: CHEBI:49247 name: apo carotenoid monoterpenoids synonym: "apo carotenoid monoterpenoid" RELATED [ChEBI:] is_a: CHEBI:25409 [Term] id: CHEBI:49248 name: ionones synonym: "ionone" RELATED [ChEBI:] is_a: CHEBI:49247 [Term] id: CHEBI:32325 name: beta-ionone synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "(E)-beta-Ionone" RELATED [ChemIDplus:] synonym: "beta-E-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "beta-Ionon" RELATED [ChEBI:] synonym: "beta-Ionone" EXACT [KEGG COMPOUND:] synonym: "trans-beta-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-Ionone" RELATED [ChemIDplus:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] xref: Beilstein:1909545 "Beilstein Registry Number" xref: ChemIDplus:79-77-6 "CAS Registry Number" xref: KEGG COMPOUND:79-77-6 "CAS Registry Number" xref: NIST Chemistry WebBook:79-77-6 "CAS Registry Number" xref: KEGG COMPOUND:C12287 "KEGG COMPOUND" is_a: CHEBI:49248 [Term] id: CHEBI:32319 name: alpha-ionone synonym: "(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-alpha-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(E)-ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Ionon" RELATED [ChEBI:] synonym: "alpha-Ionone" EXACT [KEGG COMPOUND:] synonym: "alpha-cyclocitrylideneacetone" RELATED [ChemIDplus:] synonym: "trans-alpha-Ionone" RELATED [NIST Chemistry WebBook:] synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI:] xref: ChemIDplus:127-41-3 "CAS Registry Number" xref: KEGG COMPOUND:127-41-3 "CAS Registry Number" xref: NIST Chemistry WebBook:127-41-3 "CAS Registry Number" xref: Beilstein:2046085 "Beilstein Registry Number" xref: KEGG COMPOUND:C12286 "KEGG COMPOUND" is_a: CHEBI:49248 [Term] id: CHEBI:10284 name: alpha-irone synonym: "(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] synonym: "6-Methyl-alpha-ionone" RELATED [ChemIDplus:] synonym: "alpha-Iron" RELATED [ChEBI:] synonym: "Methyl alpha-ionone" RELATED [ChemIDplus:] synonym: "Methyl-alpha-ionone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Irone" EXACT [KEGG COMPOUND:] synonym: "C14H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+" RELATED InChI [ChEBI:] xref: Beilstein:1343498 "Beilstein Registry Number" xref: ChemIDplus:79-69-6 "CAS Registry Number" xref: KEGG COMPOUND:79-69-6 "CAS Registry Number" xref: NIST Chemistry WebBook:79-69-6 "CAS Registry Number" xref: KEGG COMPOUND:C09690 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32319 [Term] id: CHEBI:49250 name: gamma-ionone synonym: "(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Ionon" RELATED [ChEBI:] synonym: "C13H20O" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)\\C=C\\C1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+" RELATED InChI [ChEBI:] xref: Beilstein:1864436 "Beilstein Registry Number" xref: ChemIDplus:79-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-76-5 "CAS Registry Number" is_a: CHEBI:49248 [Term] id: CHEBI:49251 name: (-)-gamma-ionone synonym: "(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-gamma-ionone" RELATED [ChEBI:] synonym: "C13H20O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6890883 "Beilstein Registry Number" is_a: CHEBI:49250 [Term] id: CHEBI:50041 name: thujane monoterpenoids is_a: CHEBI:25409 relationship: has_parent_hydride CHEBI:35709 [Term] id: CHEBI:50040 name: thujone synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC1C(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1125-12-8 "CAS Registry Number" xref: Beilstein:1860055 "Beilstein Registry Number" is_a: CHEBI:50041 [Term] id: CHEBI:50042 name: alpha-thujone synonym: "rel-(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] xref: Beilstein:3934892 "Beilstein Registry Number" is_a: CHEBI:50040 [Term] id: CHEBI:9577 name: (-)-alpha-thujone synonym: "(1S,4R,5R)-(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4R,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3-thujanone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-thujone" RELATED [NIST Chemistry WebBook:] synonym: "l-thujone" RELATED [ChemIDplus:] synonym: "Thujon" RELATED [ChemIDplus:] synonym: "Thujone" RELATED [KEGG COMPOUND:] synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206060 "Beilstein Registry Number" xref: ChemIDplus:4660369 "Beilstein Registry Number" xref: ChemIDplus:546-80-5 "CAS Registry Number" xref: KEGG COMPOUND:546-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:546-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C09906 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020071 "LIPID MAPS instance" is_a: CHEBI:50042 relationship: is_enantiomer_of CHEBI:50043 [Term] id: CHEBI:50043 name: (+)-alpha-thujone synonym: "(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4S,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2500356 "Beilstein Registry Number" is_a: CHEBI:50042 relationship: is_enantiomer_of CHEBI:9577 [Term] id: CHEBI:50044 name: beta-thujone synonym: "rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] xref: Beilstein:6475565 "Beilstein Registry Number" is_a: CHEBI:50040 [Term] id: CHEBI:50045 name: (+)-beta-thujone synonym: "(+)-3-thujone" RELATED [ChemIDplus:] synonym: "(+)-isothujone" RELATED [ChemIDplus:] synonym: "(1S,4S,5R)-(+)-3-thujanone" RELATED [ChemIDplus:] synonym: "(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "d-beta-thujone" RELATED [NIST Chemistry WebBook:] synonym: "d-isothujone" RELATED [ChemIDplus:] synonym: "trans-thujone" RELATED [NIST Chemistry WebBook:] synonym: "[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2041871 "Beilstein Registry Number" xref: ChemIDplus:471-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:471-15-8 "CAS Registry Number" is_a: CHEBI:50044 relationship: is_enantiomer_of CHEBI:50046 [Term] id: CHEBI:50046 name: (-)-beta-thujone synonym: "(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" RELATED [IUPAC:] synonym: "(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2500357 "Beilstein Registry Number" is_a: CHEBI:50044 relationship: is_enantiomer_of CHEBI:50045 [Term] id: CHEBI:50281 name: lavandulol synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC(CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3" RELATED InChI [ChEBI:] xref: Beilstein:1758907 "Beilstein Registry Number" is_a: CHEBI:25409 [Term] id: CHEBI:50282 name: (S)-lavandulol synonym: "(2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C[C@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5243593 "Beilstein Registry Number" is_a: CHEBI:50281 relationship: is_enantiomer_of CHEBI:50283 [Term] id: CHEBI:50283 name: (R)-lavandulol synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" RELATED [IUPAC:] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2-isopropenyl-5-methyl-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(R)-(-)-lavandulol" RELATED [ChemIDplus:] synonym: "(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol" RELATED [ChemIDplus:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C[C@@H](CO)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722732 "Beilstein Registry Number" xref: ChemIDplus:498-16-8 "CAS Registry Number" is_a: CHEBI:50281 relationship: is_enantiomer_of CHEBI:50282 [Term] id: CHEBI:50280 name: (R)-lavandulyl diphosphate synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C[C@@H](COP(O)(=O)OP(O)(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1/f/h11-12,14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:50283 is_a: CHEBI:50284 [Term] id: CHEBI:50284 name: lavandulyl diphosphate synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" RELATED [IUPAC:] synonym: "5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC(COP(O)(=O)OP(O)(O)=O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:50281 [Term] id: CHEBI:26207 name: polyterpenoids def: "Polymeric terpenoids having a C5n skeleton, where n is greater than 8." [] synonym: "polyterpenoid" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:26658 name: sesquiterpenoids def: "Terpenoids having a C15 skeleton." [] synonym: "sesquiterpenoid" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:26657 name: sesquiterpene alkaloids is_a: CHEBI:26658 is_a: CHEBI:26871 [Term] id: CHEBI:35650 name: dendrobane synonym: "dendrobane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26657 is_a: CHEBI:38525 [Term] id: CHEBI:36744 name: guaiane sesquiterpenoids is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36524 [Term] id: CHEBI:5552 name: guaiol synonym: "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol" RELATED [IUPAC:] synonym: "Guaiol" EXACT [KEGG COMPOUND:] synonym: "[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "champaca camphor" RELATED [ChemIDplus:] synonym: "champacol" RELATED [ChemIDplus:] synonym: "guai-1(5)-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "guaiac alcohol" RELATED [ChemIDplus:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2047993 "Beilstein Registry Number" xref: ChemIDplus:489-86-1 "CAS Registry Number" xref: KEGG COMPOUND:489-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:489-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C09676 "KEGG COMPOUND" is_a: CHEBI:36744 [Term] id: CHEBI:36745 name: cedrane sesquiterpenoids is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36530 [Term] id: CHEBI:10217 name: cedrol synonym: "(+)-cedrol" RELATED [ChemIDplus:] synonym: "(8R)-cedran-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8betaH-cedran-8-ol" RELATED [IUPAC:] synonym: "alpha-cedrol" RELATED [NIST Chemistry WebBook:] synonym: "Cedrol" EXACT [KEGG COMPOUND:] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol" RELATED [NIST Chemistry WebBook:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]13CC[C@@](C)(O)[C@H](C3)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206347 "Beilstein Registry Number" xref: Gmelin:605974 "Gmelin Registry Number" xref: ChemIDplus:77-53-2 "CAS Registry Number" xref: KEGG COMPOUND:77-53-2 "CAS Registry Number" xref: NIST Chemistry WebBook:77-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C09631 "KEGG COMPOUND" is_a: CHEBI:36745 [Term] id: CHEBI:36746 name: himachalane sesquiterpenoids is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36536 [Term] id: CHEBI:5719 name: himachalol synonym: "11alpha-himachal-4-en-11-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Himachalol" EXACT [KEGG COMPOUND:] synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1891-45-8 "CAS Registry Number" xref: KEGG COMPOUND:1891-45-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1891-45-8 "CAS Registry Number" xref: Beilstein:1952189 "Beilstein Registry Number" xref: Beilstein:5735569 "Beilstein Registry Number" xref: KEGG COMPOUND:C09682 "KEGG COMPOUND" is_a: CHEBI:36746 [Term] id: CHEBI:36753 name: eremophilane sesquiterpenoids is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:36521 [Term] id: CHEBI:28283 name: capsidiol alt_id: CHEBI:3377 alt_id: CHEBI:23001 synonym: "(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" RELATED [IUPAC:] synonym: "1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Capsidiol" EXACT [KEGG COMPOUND:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2331764 "Beilstein Registry Number" xref: KEGG COMPOUND:37208-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C09627 "KEGG COMPOUND" xref: ChemIDplus:37208-05-2 "CAS Registry Number" is_a: CHEBI:36753 relationship: has_functional_parent CHEBI:23925 is_a: CHEBI:26619 [Term] id: CHEBI:709 name: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane is_a: CHEBI:36753 is_a: CHEBI:39270 [Term] id: CHEBI:36755 name: vetispirane sesquiterpenoids relationship: has_parent_hydride CHEBI:36754 is_a: CHEBI:26658 [Term] id: CHEBI:27774 name: lubimin alt_id: CHEBI:25077 alt_id: CHEBI:6551 synonym: "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]12CC[C@H](C2)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:36755 is_a: CHEBI:35718 is_a: CHEBI:26619 [Term] id: CHEBI:36757 name: farnesane sesquiterpenoids synonym: "farnesane sesquiterpenoid" RELATED [ChEBI:] relationship: has_parent_hydride CHEBI:36756 is_a: CHEBI:26658 [Term] id: CHEBI:24012 name: farnesal synonym: "3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesal" EXACT [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C=C(C)CCC=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1723427 "Beilstein Registry Number" xref: Gmelin:1784234 "Gmelin Registry Number" xref: ChemIDplus:19317-11-4 "CAS Registry Number" is_a: CHEBI:36757 [Term] id: CHEBI:15894 name: (2-trans,6-trans)-farnesal alt_id: CHEBI:11486 alt_id: CHEBI:1285 alt_id: CHEBI:19787 synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal" RELATED [IUPAC:] synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E,6E)-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal" RELATED [ChemIDplus:] synonym: "E,E-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-2,6-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "trans-farnesal" RELATED [NIST Chemistry WebBook:] synonym: "2-trans,6-trans-farnesal" RELATED [IntEnz:] synonym: "2-trans,6-trans-Farnesal" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+" RELATED InChI [ChEBI:] xref: Beilstein:1723428 "Beilstein Registry Number" xref: NIST Chemistry WebBook:502-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C03461 "KEGG COMPOUND" xref: ChemIDplus:502-67-0 "CAS Registry Number" is_a: CHEBI:24012 [Term] id: CHEBI:35968 name: (2-cis,6-trans)-farnesal synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C(\\C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-" RELATED InChI [ChEBI:] xref: Beilstein:1907073 "Beilstein Registry Number" is_a: CHEBI:24012 [Term] id: CHEBI:24943 name: juvenile hormones is_a: CHEBI:24621 is_a: CHEBI:36757 [Term] id: CHEBI:24938 name: juvenile hormone I is_a: CHEBI:24943 [Term] id: CHEBI:24939 name: juvenile hormone II is_a: CHEBI:24943 [Term] id: CHEBI:27493 name: juvenile hormone III alt_id: CHEBI:24940 alt_id: CHEBI:6096 is_a: CHEBI:24943 [Term] id: CHEBI:7524 name: nerolidol is_a: CHEBI:36757 [Term] id: CHEBI:39234 name: hydroprene synonym: "(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "(2E,4E)-hydroprene" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "(RS)-hydroprene" RELATED [ChemIDplus:] synonym: "Gencor" RELATED [ChemIDplus:] synonym: "Hydroprene" EXACT [ChemIDplus:] synonym: "ZR 512" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl (E,E)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+" RELATED InChI [ChEBI:] xref: Beilstein:2210285 "Beilstein Registry Number" xref: ChemIDplus:41096-46-2 "CAS Registry Number" is_a: CHEBI:24942 is_a: CHEBI:36757 [Term] id: CHEBI:32110 name: (S)-hydroprene synonym: "(7S)-hydroprene" RELATED [ChemIDplus:] synonym: "ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "hydroprene (S)-form" RELATED [ChemIDplus:] synonym: "C17H30O2" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5255711 "Beilstein Registry Number" xref: ChemIDplus:65733-18-8 "CAS Registry Number" xref: KEGG DRUG:D01814 "KEGG DRUG" is_a: CHEBI:39234 relationship: is_enantiomer_of CHEBI:39235 [Term] id: CHEBI:39235 name: (R)-hydroprene synonym: "ethyl (2E,4E,7R)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30O2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6844752 "Beilstein Registry Number" is_a: CHEBI:39234 relationship: is_enantiomer_of CHEBI:32110 [Term] id: CHEBI:39243 name: kinoprene synonym: "(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester" RELATED [ChemIDplus:] synonym: "2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "Kinoprene" EXACT [ChemIDplus:] synonym: "prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+" RELATED InChI [ChEBI:] xref: ChemIDplus:2108959 "Beilstein Registry Number" xref: ChemIDplus:42588-37-4 "CAS Registry Number" is_a: CHEBI:24942 is_a: CHEBI:36757 [Term] id: CHEBI:39257 name: isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate synonym: "1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3" RELATED InChI [ChEBI:] xref: ChemIDplus:36557-27-4 "CAS Registry Number" is_a: CHEBI:36757 [Term] id: CHEBI:34839 name: methoprene synonym: "(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "(E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [ChemIDplus:] synonym: "(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" RELATED [KEGG COMPOUND:] synonym: "Methoprene" EXACT [KEGG COMPOUND:] synonym: "ZR 515" RELATED [ChemIDplus:] synonym: "isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChemIDplus:] synonym: "propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H34O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+" RELATED InChI [ChEBI:] xref: Beilstein:1913191 "Beilstein Registry Number" xref: ChemIDplus:40596-69-8 "CAS Registry Number" xref: KEGG COMPOUND:40596-69-8 "CAS Registry Number" xref: ChemIDplus:41205-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C14308 "KEGG COMPOUND" is_a: CHEBI:24942 is_a: CHEBI:39257 [Term] id: CHEBI:39255 name: (S)-methoprene synonym: "isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [IUPAC:] synonym: "propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4906387 "Beilstein Registry Number" is_a: CHEBI:34839 relationship: is_enantiomer_of CHEBI:39256 [Term] id: CHEBI:39256 name: (R)-methoprene synonym: "isopropyl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" RELATED [ChEBI:] synonym: "propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H34O3" RELATED FORMULA [ChEBI:] synonym: "COC(C)(C)CCC[C@@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4906391 "Beilstein Registry Number" is_a: CHEBI:34839 relationship: is_enantiomer_of CHEBI:39255 [Term] id: CHEBI:36758 name: apo carotenoid sesquiterpenoids is_a: CHEBI:26658 [Term] id: CHEBI:20256 name: 4'-hydroxy-alpha-ionylideneacetic acid is_a: CHEBI:36758 [Term] id: CHEBI:22456 name: alpha-ionylideneacetic acid is_a: CHEBI:36758 is_a: CHEBI:25384 [Term] id: CHEBI:22457 name: alpha-ionylideneethanol is_a: CHEBI:36758 [Term] id: CHEBI:22152 name: abscisic acid synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acido abscisico" RELATED [ChEBI:] synonym: "Abscisinsaeure" RELATED [ChEBI:] synonym: "Abszisinsaeure" RELATED [ChEBI:] synonym: "acide abscissique" RELATED [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:2698956 "Beilstein Registry Number" is_a: CHEBI:36758 is_a: CHEBI:25384 [Term] id: CHEBI:18657 name: (R)-2-trans-abscisic acid synonym: "(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:3034277 "Beilstein Registry Number" is_a: CHEBI:22152 relationship: is_enantiomer_of CHEBI:18743 [Term] id: CHEBI:18743 name: (S)-2-trans-abscisic acid synonym: "(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "(S)-2-trans-abscisic acid" EXACT [ChEBI:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:3034278 "Beilstein Registry Number" is_a: CHEBI:22152 relationship: is_enantiomer_of CHEBI:18657 [Term] id: CHEBI:28937 name: (-)-abscisic acid alt_id: CHEBI:18679 alt_id: CHEBI:18769 alt_id: CHEBI:72 synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [ChEBI:] synonym: "(R)-abscisic acid" RELATED [ChEBI:] synonym: "(-)-ABA" RELATED [KEGG COMPOUND:] synonym: "(-)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:2698958 "Beilstein Registry Number" xref: KEGG COMPOUND:C11060 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:2365 is_a: CHEBI:22152 is_a: CHEBI:26158 [Term] id: CHEBI:18844 name: 1'-deoxyabscisic acid relationship: has_functional_parent CHEBI:22152 [Term] id: CHEBI:2365 name: (+)-abscisic acid synonym: "(+)-Abscisic acid" EXACT [KEGG COMPOUND:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" RELATED [JCBN:] synonym: "(S)-(+)-abscisic acid" RELATED [ChemIDplus:] synonym: "2-cis,4-trans-abscisic acid" RELATED [ChemIDplus:] synonym: "ABA" RELATED [ChemIDplus:] synonym: "Abscisic acid" RELATED [KEGG COMPOUND:] synonym: "abscisin II" RELATED [ChemIDplus:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: ChemIDplus:21293-29-8 "CAS Registry Number" xref: KEGG COMPOUND:21293-29-8 "CAS Registry Number" xref: Beilstein:2130328 "Beilstein Registry Number" xref: Beilstein:4190247 "Beilstein Registry Number" xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" is_a: CHEBI:22152 relationship: is_enantiomer_of CHEBI:28937 is_a: CHEBI:26158 relationship: is_conjugate_acid_of CHEBI:37569 [Term] id: CHEBI:20764 name: 7'-hydroxyabscisic acid relationship: has_functional_parent CHEBI:22152 [Term] id: CHEBI:20805 name: 8'-hydroxyabscisic acid relationship: has_functional_parent CHEBI:22152 [Term] id: CHEBI:20803 name: 8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid relationship: has_functional_parent CHEBI:22152 [Term] id: CHEBI:22144 name: abscisic aldehyde synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)/C=C(C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2053284 "Beilstein Registry Number" is_a: CHEBI:36758 [Term] id: CHEBI:31157 name: (+)-abscisic aldehyde synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "Abscisic aldehyde" RELATED [KEGG COMPOUND:] synonym: "abscisic aldehyde" RELATED [IntEnz:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)/C=C(C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2506041 "Beilstein Registry Number" xref: KEGG COMPOUND:C13455 "KEGG COMPOUND" is_a: CHEBI:22144 relationship: is_enantiomer_of CHEBI:49187 [Term] id: CHEBI:49187 name: (-)-abscisic aldehyde synonym: "(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)/C=C(C)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2506039 "Beilstein Registry Number" is_a: CHEBI:22144 relationship: is_enantiomer_of CHEBI:31157 [Term] id: CHEBI:22145 name: abscisic alcohol is_a: CHEBI:36758 [Term] id: CHEBI:27068 name: trans-abscisic alcohol is_a: CHEBI:22145 [Term] id: CHEBI:28205 name: phaseic acid alt_id: CHEBI:25946 alt_id: CHEBI:8042 synonym: "(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Phaseic acid" RELATED [JCBN:] synonym: "Phaseic acid" EXACT [KEGG COMPOUND:] synonym: "C15H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:24394-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C09707 "KEGG COMPOUND" is_a: CHEBI:36758 is_a: CHEBI:25384 [Term] id: CHEBI:23757 name: dihydrophaseic acid synonym: "(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:6770423 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 [Term] id: CHEBI:23926 name: epi-dihydrophaseic acid synonym: "(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O5" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:6770422 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28205 [Term] id: CHEBI:22150 name: abscisic acid 1',4'-trans-diol is_a: CHEBI:36758 [Term] id: CHEBI:17269 name: Latia luciferin alt_id: CHEBI:21430 alt_id: CHEBI:6387 alt_id: CHEBI:12420 synonym: "(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate" RELATED [JCBN:] synonym: "latiluciferin" RELATED [ChEBI:] synonym: "Latia luciferin" EXACT [KEGG COMPOUND:] synonym: "Latia luciferin" EXACT [IntEnz:] synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:21730-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C02293 "KEGG COMPOUND" is_a: CHEBI:36758 is_a: CHEBI:25078 [Term] id: CHEBI:18015 name: oxidized Latia luciferin alt_id: CHEBI:7828 alt_id: CHEBI:25743 alt_id: CHEBI:14710 is_a: CHEBI:17269 is_a: CHEBI:25747 [Term] id: CHEBI:49196 name: abscisate synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/fC15H19O4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36758 [Term] id: CHEBI:37569 name: (+)-abscisate synonym: "(+)-Abscisate" EXACT [KEGG COMPOUND:] synonym: "(+)-abscisate" EXACT [IntEnz:] synonym: "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate" RELATED [JCBN:] synonym: "C15H19O4" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1/fC15H19O4/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06082 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:2365 is_a: CHEBI:49196 [Term] id: CHEBI:32304 name: xanthoxin synonym: "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthoxin" EXACT [KEGG COMPOUND:] synonym: "xanthoxin" EXACT [IntEnz:] synonym: "C15H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=O)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:26932-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C13453 "KEGG COMPOUND" is_a: CHEBI:36758 is_a: CHEBI:35219 [Term] id: CHEBI:37667 name: sesquiterpene lactones synonym: "sesquiterpene lactone" RELATED [ChEBI:] is_a: CHEBI:26658 is_a: CHEBI:37668 [Term] id: CHEBI:2439 name: acroptilin synonym: "(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acroptilin" EXACT [KEGG COMPOUND:] synonym: "Chlorohyssopifolin C" RELATED [KEGG COMPOUND:] synonym: "C19H23ClO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]4([H])OC(=O)C(=C)[C@]4([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:41787-75-1 "CAS Registry Number" xref: KEGG COMPOUND:41787-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C09288 "KEGG COMPOUND" is_a: CHEBI:37667 is_a: CHEBI:39433 [Term] id: CHEBI:2425 name: achillin synonym: "(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Achillin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1(C)OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20O3/c1-8-5-6-11-10(3)15(18)19-16(11,4)14-9(2)7-12(17)13(8)14/h7,10-11,14H,5-6H2,1-4H3/t10-,11+,14+,16+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5956-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C09287 "KEGG COMPOUND" is_a: CHEBI:39433 is_a: CHEBI:37667 [Term] id: CHEBI:2540 name: alantolactone synonym: "(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alantolactone" EXACT [KEGG COMPOUND:] synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:546-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C09289 "KEGG COMPOUND" is_a: CHEBI:37667 is_a: CHEBI:39270 [Term] id: CHEBI:2620 name: amaralin synonym: "(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaralin" EXACT [KEGG COMPOUND:] synonym: "C15H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6831-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C09291 "KEGG COMPOUND" is_a: CHEBI:37667 is_a: CHEBI:39433 [Term] id: CHEBI:48418 name: isolongifolane sesquiterpenoids synonym: "isolongifolane sesquiterpenoid" RELATED [ChEBI:] is_a: CHEBI:26658 relationship: has_parent_hydride CHEBI:48417 [Term] id: CHEBI:48325 name: 5-(1-hydroxybutan-2-yl)isolongifol-5-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48319 name: 5-propylideneisolongifolane synonym: "(1S,5E,8S)-2,2,7,7-tetramethyl-5-propylidenetricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "5-propylidene-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" RELATED [Patent:] synonym: "C18H30" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15?,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48321 name: 5-(1-hydroxypropan-2-yl)isolongifol-5-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48322 name: 5-(1-hydroxypropan-2-yl)isolongifol-4-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48323 name: 5-(2-hydroxyethyl)isolongifol-4-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)ethanol" RELATED [Patent:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48324 name: 5-(1-hydroxybutan-2-yl)isolongifol-4-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)butan-1-ol" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48326 name: 5-(2-hydroxyethyl)isolongifol-5-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)ethanol" RELATED [Patent:] synonym: "2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48327 name: 5-(3-hydroxybutan-2-yl)isolongifol-5-ene synonym: "3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol" RELATED [Patent:] synonym: "3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48328 name: 5-(1-hydroxypropan-2-yl)isolongifolane synonym: "5-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl)propan-1-ol" RELATED [Patent:] synonym: "5-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H32O" RELATED FORMULA [ChEBI:] synonym: "CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48329 name: 5-(1-oxopropan-2-yl)isolongifol-5-ene synonym: "2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal" RELATED [Patent:] synonym: "2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48330 name: 4,5-(methanoxyethano)isolongifol-4-ene synonym: "(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "C18H28O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CC2=C(CCOC2)C3C(C)(C)[C@H]4CC[C@@]13C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48331 name: 4,5-(methanoxy-2-methylethano)isolongifol-4-ene synonym: "(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene" RELATED [Patent:] synonym: "C19H30O" RELATED FORMULA [ChEBI:] synonym: "CC1COCC2=C1C3C(C)(C)[C@H]4CC[C@@]3(C4)C(C)(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48332 name: 5-(1-methoxybutan-2-yl)isolongifol-5-ene synonym: "5-(1-methoxybut-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48334 name: 5-(2-methoxyethyl)isolongifol-5-ene synonym: "(1R,8S)-5-(2-methoxyethyl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(1-methoxyeth-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C18H30O" RELATED FORMULA [ChEBI:] synonym: "COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48318 is_a: CHEBI:48418 [Term] id: CHEBI:48335 name: 5-(1-methoxypropan-2-yl)isolongifol-5-ene synonym: "(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene" RELATED [Patent:] synonym: "C19H32O" RELATED FORMULA [ChEBI:] synonym: "COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Patent:WO2007030963 "Patent" is_a: CHEBI:48418 [Term] id: CHEBI:48636 name: fumagillol synonym: "[H][C@@]1([C@H](OC)[C@H](O)CC[C@]12CO2)[C@@]3(C)O[C@@H]3C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26658 [Term] id: CHEBI:48635 name: fumagillin alt_id: CHEBI:5189 alt_id: CHEBI:48534 synonym: "fumagilina" RELATED INN [ChEBI:] synonym: "fumagilina" RELATED INN [ChemIDplus:] synonym: "Fumagillin" EXACT [KEGG COMPOUND:] synonym: "(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,8-decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester" RELATED [ChemIDplus:] synonym: "Fugillin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Fumidil" RELATED BRAND_NAME [ChemIDplus:] synonym: "fumagilline" RELATED INN [ChemIDplus:] synonym: "fumagillinum" RELATED INN [ChemIDplus:] synonym: "C26H34O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1([C@H](OC)[C@@H](CC[C@]12CO2)OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O)[C@@]3(C)O[C@@H]3C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:5360220 "Beilstein Registry Number" xref: Patent:US2652356 "Patent" xref: Patent:US2803586 "Patent" xref: KEGG COMPOUND:23110-15-8 "CAS Registry Number" xref: KEGG COMPOUND:C09668 "KEGG COMPOUND" xref: ChemIDplus:23110-15-8 "CAS Registry Number" xref: DrugBank:DB02640 "DrugBank" relationship: has_functional_parent CHEBI:48636 is_a: CHEBI:25807 relationship: has_functional_parent CHEBI:49057 is_a: CHEBI:48422 is_a: CHEBI:37948 [Term] id: CHEBI:42601 name: fumagillin-2-yl group relationship: is_substituent_group_from CHEBI:48635 [Term] id: CHEBI:48530 name: fumagalone synonym: "(1R,2S,3S)-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]2(C)O[C@@H]2C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:9500651 "Beilstein Registry Number" xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 is_a: CHEBI:26658 is_a: CHEBI:17478 [Term] id: CHEBI:48414 name: (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate synonym: "(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "1(R)-2(S)-3(S)-4(S)-3-(4-methoxy-phenyl)-acrylic acid 3-(1,5-dimethyl- hex-1-enyl)-4- formyl-2-methoxy-cyclohexyl ester" RELATED [Patent:] synonym: "C26H36O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1CC[C@@H](OC(=O)\\C=C\\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 relationship: has_functional_parent CHEBI:48411 relationship: has_functional_parent CHEBI:48541 is_a: CHEBI:48422 [Term] id: CHEBI:48411 name: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde synonym: "(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1(S)-2(S)-3(S)-2-(1,5-Dimethyl-hex-1-enyl)-3-methoxy-4-oxocyclohexanecarbaldehyde" RELATED [Patent:] synonym: "C16H26O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 relationship: has_functional_parent CHEBI:48530 is_a: CHEBI:48422 [Term] id: CHEBI:48413 name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone synonym: "(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C17H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 is_a: CHEBI:48422 [Term] id: CHEBI:48412 name: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone synonym: "(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoroacetyl)-cyclohexanone" RELATED [Patent:] synonym: "C17H25F3O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:48530 is_a: CHEBI:48422 [Term] id: CHEBI:48410 name: (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone synonym: "(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-4-hydroxymethyl-2-methoxycyclohexanone" RELATED [Patent:] synonym: "C16H28O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" relationship: has_functional_parent CHEBI:17854 is_a: CHEBI:26658 relationship: has_functional_parent CHEBI:48530 is_a: CHEBI:48422 [Term] id: CHEBI:48415 name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone synonym: "(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone" RELATED [Patent:] synonym: "C18H26F6O3" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)\\C(C)=C\\CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1" RELATED InChI [ChEBI:] xref: Patent:FR2872511 "Patent" is_a: CHEBI:48422 relationship: has_functional_parent CHEBI:48530 [Term] id: CHEBI:26660 name: sesterterpenoids def: "Terpenoids having a C25 skeleton. Sometimes erroneously referred to as sesterpenoids." [] synonym: "sesterpenoids" RELATED [ChEBI:] synonym: "sesterterpenoid" RELATED [ChEBI:] is_a: CHEBI:26873 [Term] id: CHEBI:26871 name: terpene alkaloids is_a: CHEBI:26873 is_a: CHEBI:22315 [Term] id: CHEBI:26935 name: tetraterpenoids def: "Terpenoids having a C40 skeleton." [] synonym: "C40 isoprenoids" RELATED [LIPID MAPS:] synonym: "tetraterpenoid" RELATED [ChEBI:] synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC:] xref: LIPID MAPS:LMPR0107 "LIPID MAPS class" is_a: CHEBI:26873 [Term] id: CHEBI:23044 name: carotenoids def: "Tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] synonym: "carotenes and carotenoids" RELATED [ChemIDplus:] synonym: "carotenoids" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:36-88-4 "CAS Registry Number" is_a: CHEBI:26935 relationship: has_parent_hydride CHEBI:23042 [Term] id: CHEBI:27325 name: xanthophylls def: "A subclass of carotenoids consisting of the oxygenated carotenes." [] synonym: "xanthophylls" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23044 [Term] id: CHEBI:23045 name: carotenols synonym: "hydroxycarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 [Term] id: CHEBI:28838 name: lutein alt_id: CHEBI:27324 alt_id: CHEBI:6576 alt_id: CHEBI:43817 synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bo-Xan" RELATED [ChemIDplus:] synonym: "Lutein" EXACT [KEGG COMPOUND:] synonym: "Xanthophyll" RELATED [KEGG COMPOUND:] synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [MSDchem:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:127-40-2 "CAS Registry Number" xref: Beilstein:2068550 "Beilstein Registry Number" xref: KEGG COMPOUND:127-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C08601 "KEGG COMPOUND" xref: MSDchem:LUT "MSDchem" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:35147 [Term] id: CHEBI:27448 name: lutein 5,6-epoxide alt_id: CHEBI:25085 alt_id: CHEBI:6577 synonym: "(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lutein 5,6-epoxide" EXACT [KEGG COMPOUND:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@H]3C(C)=C[C@H](O)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:101209 "Beilstein Registry Number" xref: KEGG COMPOUND:28368-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C08602 "KEGG COMPOUND" is_a: CHEBI:35307 relationship: has_functional_parent CHEBI:28838 [Term] id: CHEBI:27547 name: zeaxanthin alt_id: CHEBI:10108 alt_id: CHEBI:27361 synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Zeaxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:144-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C06098 "KEGG COMPOUND" xref: Beilstein:2068416 "Beilstein Registry Number" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 is_a: CHEBI:22586 [Term] id: CHEBI:35307 name: epoxycarotenols synonym: "epoxycarotenoid" RELATED [ChEBI:] is_a: CHEBI:23043 is_a: CHEBI:23045 [Term] id: CHEBI:25501 name: neoxanthin is_a: CHEBI:35307 [Term] id: CHEBI:35306 name: 9'-cis-neoxanthin alt_id: CHEBI:31146 alt_id: CHEBI:20813 synonym: "(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "9'-cis-neoxanthin" EXACT [IntEnz:] synonym: "9'-cis-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:101196 "Beilstein Registry Number" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C13431 "KEGG COMPOUND" is_a: CHEBI:25501 [Term] id: CHEBI:32446 name: all-trans-neoxanthin alt_id: CHEBI:44249 alt_id: CHEBI:7517 alt_id: CHEBI:22344 synonym: "neoxanthin" RELATED [IntEnz:] synonym: "(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL" RELATED [MSDchem:] synonym: "(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Neoxanthin" RELATED [KEGG COMPOUND:] synonym: "all-trans-Neoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14660-91-4 "CAS Registry Number" xref: MSDchem:NEX "MSDchem" xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C08606 "KEGG COMPOUND" xref: COMe:MOL000106 "COMe" xref: Beilstein:101197 "Beilstein Registry Number" is_a: CHEBI:25501 [Term] id: CHEBI:27295 name: violaxanthin is_a: CHEBI:35307 [Term] id: CHEBI:35305 name: 9-cis-violaxanthin alt_id: CHEBI:20827 alt_id: CHEBI:31155 synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\\C=C\\C=C(C)\\C=C\\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27295 [Term] id: CHEBI:35288 name: all-trans-violaxanthin alt_id: CHEBI:22351 alt_id: CHEBI:9993 alt_id: CHEBI:46568 synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\\C=C\\C=C(C)\\C=C\\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27295 [Term] id: CHEBI:27867 name: antheraxanthin alt_id: CHEBI:22566 alt_id: CHEBI:2749 synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35307 [Term] id: CHEBI:35334 name: luteoxanthin synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)/C=C/C=C(C)/C=C/C34OC3(C)CC(O)CC4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+" RELATED InChI [ChEBI:] is_a: CHEBI:35307 [Term] id: CHEBI:35335 name: auroxanthin synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\\C=C\\C=C(/C)C3OC4(C)CC(O)CC(C)(C)C4=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] is_a: CHEBI:35307 [Term] id: CHEBI:5186 name: fucoxanthin synonym: "(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one" RELATED [CBN:] synonym: "(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fucoxanthin" EXACT [KEGG COMPOUND:] synonym: "C42H58O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3351-86-8 "CAS Registry Number" xref: KEGG COMPOUND:3351-86-8 "CAS Registry Number" xref: Beilstein:6580822 "Beilstein Registry Number" xref: KEGG COMPOUND:C08596 "KEGG COMPOUND" is_a: CHEBI:35307 is_a: CHEBI:35329 [Term] id: CHEBI:44882 name: peridinin is_a: CHEBI:35307 [Term] id: CHEBI:40968 name: astaxanthin alt_id: CHEBI:40963 alt_id: CHEBI:2895 synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C(=O)[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35310 is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:35326 name: tunaxanthin synonym: "epsilon,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\C2C(C)=CC(O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] xref: Beilstein:2031575 "Beilstein Registry Number" is_a: CHEBI:23045 [Term] id: CHEBI:6357 name: lactucaxanthin synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\[C@H]2C(C)=C[C@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35326 [Term] id: CHEBI:35331 name: rhodopin synonym: "C\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+" RELATED InChI [ChEBI:] is_a: CHEBI:23045 [Term] id: CHEBI:35332 name: rhodopinol synonym: "C\\C(C)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(CO)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+" RELATED InChI [ChEBI:] is_a: CHEBI:23045 [Term] id: CHEBI:8907 name: rubixanthin synonym: "(3R)-beta,psi-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Natural yellow 27" RELATED [ChemIDplus:] synonym: "Rubixanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2342671 "Beilstein Registry Number" xref: ChemIDplus:3763-55-1 "CAS Registry Number" xref: KEGG COMPOUND:3763-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C08611 "KEGG COMPOUND" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:27740 [Term] id: CHEBI:10362 name: beta-cryptoxanthin synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "cryptoxanthin" RELATED [ChemIDplus:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2230123 "Beilstein Registry Number" xref: ChemIDplus:472-70-8 "CAS Registry Number" xref: KEGG COMPOUND:472-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C08591 "KEGG COMPOUND" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:10223 name: alpha-cryptoxanthin synonym: "(3R,6'R)-beta,epsilon-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Cryptoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2342912 "Beilstein Registry Number" xref: KEGG COMPOUND:24480-38-4 "CAS Registry Number" xref: KEGG COMPOUND:C08590 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35147 is_a: CHEBI:23045 [Term] id: CHEBI:6602 name: lycoxanthin synonym: "psi,psi-caroten-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lycoxanthin" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+" RELATED InChI [ChEBI:] xref: Beilstein:1730300 "Beilstein Registry Number" xref: KEGG COMPOUND:19891-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C08603 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:15948 is_a: CHEBI:23045 [Term] id: CHEBI:35336 name: lycophyll synonym: "psi,psi-carotene-1,1'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:2423142 "Beilstein Registry Number" is_a: CHEBI:23045 relationship: has_parent_hydride CHEBI:15948 [Term] id: CHEBI:23043 name: epoxycarotenoids synonym: "carotenoid epoxides" RELATED [ChEBI:] is_a: CHEBI:32955 is_a: CHEBI:27325 [Term] id: CHEBI:27793 name: beta-carotene 5,6-epoxide alt_id: CHEBI:10356 alt_id: CHEBI:22835 synonym: "5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-epoxy-beta,beta-carotene" RELATED [ChemIDplus:] synonym: "beta-Carotene 5,6-epoxide" EXACT [KEGG COMPOUND:] synonym: "C40H56O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C23OC2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] xref: ChemIDplus:1923-89-3 "CAS Registry Number" xref: KEGG COMPOUND:1923-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C08587 "KEGG COMPOUND" xref: Beilstein:65717 "Beilstein Registry Number" is_a: CHEBI:23043 [Term] id: CHEBI:35309 name: (5S,6R)-beta-carotene 5,6-epoxide synonym: "(5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6R)-beta-carotene 5,6-epoxide" EXACT [ChEBI:] synonym: "C40H56O" RELATED FORMULA [ChEBI:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1443891 "Beilstein Registry Number" is_a: CHEBI:27793 [Term] id: CHEBI:23041 name: carotenals is_a: CHEBI:27325 [Term] id: CHEBI:17457 name: 14'-apo-beta-carotenal alt_id: CHEBI:11324 alt_id: CHEBI:753 alt_id: CHEBI:19150 synonym: "14'-apo-beta,psi-carotenal" RELATED [ChemIDplus:] synonym: "14'-apo-beta-caroten-14'-al" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-apo-14'-carotenal" RELATED [ChemIDplus:] synonym: "14'-apo-beta-carotenal" EXACT [IntEnz:] synonym: "14'-apo-beta-Carotenal" EXACT [KEGG COMPOUND:] synonym: "14'-apo-beta-carotenal" EXACT [ChEBI:] synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+" RELATED InChI [ChEBI:] xref: Beilstein:2056663 "Beilstein Registry Number" xref: ChemIDplus:6985-27-9 "CAS Registry Number" xref: KEGG COMPOUND:C06734 "KEGG COMPOUND" is_a: CHEBI:23041 [Term] id: CHEBI:35310 name: carotenones synonym: "ketocarotenoids" RELATED [ChEBI:] synonym: "ketoxanthophyll" RELATED [IntEnz:] synonym: "oxocarotenoids" RELATED [ChEBI:] is_a: CHEBI:27325 [Term] id: CHEBI:3375 name: capsanthin synonym: "(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Capsanthin" EXACT [KEGG COMPOUND:] synonym: "capsanthin" EXACT [IntEnz:] synonym: "C40H56O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2493991 "Beilstein Registry Number" xref: ChemIDplus:465-42-9 "CAS Registry Number" xref: KEGG COMPOUND:465-42-9 "CAS Registry Number" xref: KEGG COMPOUND:C08584 "KEGG COMPOUND" is_a: CHEBI:35310 [Term] id: CHEBI:3378 name: capsorubin synonym: "(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" RELATED [CBN:] synonym: "Capsorubin" EXACT [KEGG COMPOUND:] synonym: "capsorubin" EXACT [IntEnz:] synonym: "C40H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2494276 "Beilstein Registry Number" xref: ChemIDplus:470-38-2 "CAS Registry Number" xref: KEGG COMPOUND:470-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C08585 "KEGG COMPOUND" is_a: CHEBI:35310 [Term] id: CHEBI:4746 name: echinenone synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+" RELATED InChI [ChEBI:] is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:3362 name: canthaxanthin synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C(=O)CCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+" RELATED InChI [ChEBI:] is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:35327 name: astacin synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C(=O)C(=O)CC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+" RELATED InChI [ChEBI:] is_a: CHEBI:35310 relationship: has_parent_hydride CHEBI:17579 [Term] id: CHEBI:35329 name: carotenoid ethers is_a: CHEBI:27325 is_a: CHEBI:25698 [Term] id: CHEBI:35328 name: spirilloxanthin synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+" RELATED InChI [ChEBI:] is_a: CHEBI:35329 [Term] id: CHEBI:35330 name: spheroidene synonym: "COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+" RELATED InChI [ChEBI:] is_a: CHEBI:35329 [Term] id: CHEBI:36783 name: apo carotenoid triterpenoids is_a: CHEBI:36615 relationship: has_functional_parent CHEBI:23044 [Term] id: CHEBI:18092 name: 8'-apo-beta-carotenol alt_id: CHEBI:2298 alt_id: CHEBI:12264 alt_id: CHEBI:20804 synonym: "8'-apo-beta-caroten-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "8'-apo-beta-Carotenol" EXACT [KEGG COMPOUND:] synonym: "8'-apo-beta-carotenol" EXACT [IntEnz:] synonym: "8'-apo-beta-carotenol" EXACT [ChEBI:] synonym: "C30H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C/C(CO)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06733 "KEGG COMPOUND" xref: Beilstein:2482406 "Beilstein Registry Number" is_a: CHEBI:36783 [Term] id: CHEBI:36615 name: triterpenoids alt_id: CHEBI:27151 alt_id: CHEBI:9748 def: "Terpenoids having a C30 skeleton." [] synonym: "Triterpenoid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06085 "KEGG COMPOUND" is_a: CHEBI:26873 [Term] id: CHEBI:37777 name: cimigenol synonym: "(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H48O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@]7([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1356354 "Beilstein Registry Number" is_a: CHEBI:36615 relationship: has_parent_hydride CHEBI:37778 [Term] id: CHEBI:39434 name: limonoids is_a: CHEBI:36615 is_a: CHEBI:25000 [Term] id: CHEBI:38473 name: azadirachtins def: "A family of terpenoids isolated from the neem tree (Azadirachta indica)." [] is_a: CHEBI:38456 is_a: CHEBI:22917 is_a: CHEBI:39434 [Term] id: CHEBI:2942 name: azadirachtin A synonym: "Azadirachtin" RELATED [KEGG COMPOUND:] synonym: "Azadirachtin A" EXACT [KEGG COMPOUND:] synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]3C[C@H](O2)[C@]4(O[C@@]34C)[C@]5(C)[C@H](O)[C@@H]6OC[C@@]7([C@@H](C[C@H](OC(=O)\\C(C)=C\\C)[C@@]8(CO[C@](O)(C(=O)OC)[C@@]58[H])[C@@]67[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:11141-17-6 "CAS Registry Number" xref: KEGG COMPOUND:11141-17-6 "CAS Registry Number" xref: Beilstein:4650697 "Beilstein Registry Number" xref: KEGG COMPOUND:C08748 "KEGG COMPOUND" is_a: CHEBI:38473 [Term] id: CHEBI:38471 name: azadirachtin B synonym: "dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H44O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12OC=C[C@]1(O)[C@@H]3C[C@H](O2)[C@]4(O[C@@]34C)[C@]5(C)[C@H](O)[C@@H]6OC[C@@]7([C@@H](C[C@@H](OC(=O)\\C(C)=C\\C)[C@@]8(CO[C@](O)(C(=O)OC)[C@@]58[H])[C@@]67[H])OC(C)=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8182268 "Beilstein Registry Number" xref: ChemIDplus:95507-03-2 "CAS Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:38510 name: azadirachtin H synonym: "methyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-10a(8H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H42O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@]8([H])OC=C[C@]78O)[C@]34[H])C(=O)OC)OC(=O)\\C(C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7508573 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:38520 name: azadirachtin I synonym: "(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "azadirachtin I" EXACT [ChemIDplus:] synonym: "C32H42O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@]8([H])OC=C[C@]78O)[C@]34[H])OC(=O)\\C(C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:134788-16-2 "CAS Registry Number" xref: Beilstein:9604745 "Beilstein Registry Number" is_a: CHEBI:38473 [Term] id: CHEBI:16226 name: limonin alt_id: CHEBI:25042 alt_id: CHEBI:14511 alt_id: CHEBI:6467 alt_id: CHEBI:14509 synonym: "(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,16-Dioxo-7,16-dideoxylimondiol" RELATED [ChemIDplus:] synonym: "Citrolimonin" RELATED [ChemIDplus:] synonym: "Dictamnolactone" RELATED [ChemIDplus:] synonym: "Evodia fruit" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Limonoic acid, di-delta-lactone" RELATED [ChemIDplus:] synonym: "Obaculactone" RELATED [ChemIDplus:] synonym: "limonoic acid 3,19:16,17-dilactone" RELATED [ChEBI:] synonym: "Evodin" RELATED [KEGG COMPOUND:] synonym: "Limonin" EXACT [KEGG COMPOUND:] synonym: "Limonoate D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "C26H30O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)OC[C@]13[C@@]4([H])CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@]3([H])C(C)(C)O2)C7=COC=C7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1180-71-8 "CAS Registry Number" xref: KEGG DRUG:D00173 "KEGG DRUG" xref: KEGG COMPOUND:1180-71-8 "CAS Registry Number" xref: KEGG COMPOUND:C03514 "KEGG COMPOUND" is_a: CHEBI:39434 is_a: CHEBI:27311 [Term] id: CHEBI:15787 name: deoxylimonoic acid D-ring-lactone alt_id: CHEBI:4416 alt_id: CHEBI:14118 alt_id: CHEBI:23633 synonym: "2,2'-[3-[1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deoxylimononic acid D-ring-lactone" RELATED [KEGG COMPOUND:] synonym: "deoxylimononic acid D-ring-lactone" RELATED [IntEnz:] synonym: "C26H34O9" RELATED FORMULA [ChEBI:] synonym: "CC1=C2CC(=O)OC(C3=COC=C3)C2(C)CCC1C4(CO)C(CC(O)=O)OC(C)(C)C4CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04251 "KEGG COMPOUND" is_a: CHEBI:39434 [Term] id: CHEBI:7609 name: nomilin is_a: CHEBI:39434 [Term] id: CHEBI:16419 name: limonoic acid alt_id: CHEBI:14510 alt_id: CHEBI:6466 alt_id: CHEBI:25041 synonym: "(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "limonoic acid" EXACT [IntEnz:] synonym: "Limonoate" RELATED [KEGG COMPOUND:] synonym: "C26H34O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)C4=COC=C4)[C@@]35O[C@@H]5C(O)=O)[C@@]12CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01593 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:39434 [Term] id: CHEBI:25872 name: pentacyclic triterpenoids is_a: CHEBI:36615 [Term] id: CHEBI:24620 name: hopanoids is_a: CHEBI:25872 [Term] id: CHEBI:36484 name: hopan-22-ol alt_id: CHEBI:14411 alt_id: CHEBI:4649 synonym: "22-hydroxyhopane" RELATED [ChemIDplus:] synonym: "29,29-dimethyl-21,30-dinorgammaceran-29-ol" RELATED [IUPAC:] synonym: "A'-neogammaceran-22-ol" RELATED [ChemIDplus:] synonym: "hopan-22-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "hopan-22-ol" EXACT [IntEnz:] synonym: "22-Hopanol" RELATED [KEGG COMPOUND:] synonym: "Diplopterol" RELATED [KEGG COMPOUND:] synonym: "Hopan-22-ol" EXACT [KEGG COMPOUND:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1721-59-1 "CAS Registry Number" xref: Beilstein:2566100 "Beilstein Registry Number" xref: KEGG COMPOUND:1721-59-1 "CAS Registry Number" xref: KEGG COMPOUND:C06309 "KEGG COMPOUND" is_a: CHEBI:24620 relationship: has_parent_hydride CHEBI:36482 [Term] id: CHEBI:30853 name: glycyrrhetinic acid alt_id: CHEBI:5507 alt_id: CHEBI:24417 synonym: "18beta-glycyrrhetic acid" RELATED [ChemIDplus:] synonym: "3beta-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Enoxolone" RELATED [KEGG COMPOUND:] synonym: "Glycyrrhetinic acid" EXACT [KEGG COMPOUND:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2229654 "Beilstein Registry Number" xref: ChemIDplus:471-53-4 "CAS Registry Number" xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number" xref: KEGG COMPOUND:471-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C02283 "KEGG COMPOUND" is_a: CHEBI:25872 relationship: is_conjugate_acid_of CHEBI:17573 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:16317 name: 3alpha-hydroxyglycyrrhetinic acid alt_id: CHEBI:1714 alt_id: CHEBI:19958 alt_id: CHEBI:11906 synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3betaH-glycyrrhetinate" RELATED [ChEBI:] synonym: "3betaH-glycyrrhetinic acid" RELATED [ChEBI:] synonym: "3alpha-Hydroxyglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "3-alpha-hydroxyglycyrrhetinate" RELATED [ChEBI:] synonym: "3alpha-hydroxyglycyrrhetinic acid" EXACT [IntEnz:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 [Term] id: CHEBI:16404 name: 3-oxoglycyrrhetinic acid alt_id: CHEBI:11874 alt_id: CHEBI:1638 alt_id: CHEBI:20170 synonym: "3,11-dioxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxoglycyrrhetinic acid" EXACT [IntEnz:] synonym: "3-Oxoglycyrrhetinate" RELATED [KEGG COMPOUND:] synonym: "C30H44O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02943 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30853 [Term] id: CHEBI:9493 name: tetrahymanol synonym: "Tetrahymanol" EXACT [KEGG COMPOUND:] synonym: "gammaceran-21alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2130-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C06083 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36473 is_a: CHEBI:25872 [Term] id: CHEBI:9908 name: ursolic acid synonym: "(3beta)-3-hydroxyurs-12-en-28-oic acid" RELATED [ChemIDplus:] synonym: "3beta-hydroxyurs-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ursolic acid" EXACT [KEGG COMPOUND:] synonym: "malol" RELATED [ChemIDplus:] synonym: "prunol" RELATED [ChemIDplus:] synonym: "urson" RELATED [ChemIDplus:] synonym: "C30H48O3" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:2228563 "Beilstein Registry Number" xref: ChemIDplus:77-52-1 "CAS Registry Number" xref: KEGG COMPOUND:77-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C08988 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35711 is_a: CHEBI:25872 [Term] id: CHEBI:37659 name: oleanolic acid synonym: "3beta-hydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Astrantiagenin C" RELATED [ChemIDplus:] synonym: "Caryophyllin" RELATED [ChemIDplus:] synonym: "Giganteumgenin C" RELATED [ChemIDplus:] synonym: "Oleanic acid" RELATED [ChemIDplus:] synonym: "Virgaureagenin B" RELATED [ChemIDplus:] synonym: "C30H48O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1/f/h32H" RELATED InChI [ChEBI:] xref: ChemIDplus:508-02-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36481 is_a: CHEBI:25872 [Term] id: CHEBI:39212 name: spinosic acid A synonym: "3beta,19beta-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Spinossaeure" RELATED [ChEBI:] synonym: "C30H48O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1/f/h33H" RELATED InChI [ChEBI:] xref: Beilstein:2229042 "Beilstein Registry Number" xref: ChemIDplus:32205-23-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:37659 is_a: CHEBI:25872 [Term] id: CHEBI:5580 name: gypsogenin synonym: "3beta-hydroxy-23-oxoolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Albsapogenin" RELATED [ChemIDplus:] synonym: "Astrantiagenin D" RELATED [ChemIDplus:] synonym: "Githagenin" RELATED [ChemIDplus:] synonym: "Gypsogenin" EXACT [KEGG COMPOUND:] synonym: "Gypsophilasapogenin" RELATED [ChemIDplus:] synonym: "Gypsophilasaponin" RELATED [ChemIDplus:] synonym: "Saponin-gypsophila" RELATED [ChemIDplus:] synonym: "C30H46O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1/f/h33H" RELATED InChI [ChEBI:] xref: Beilstein:3228001 "Beilstein Registry Number" xref: ChemIDplus:639-14-5 "CAS Registry Number" xref: KEGG COMPOUND:639-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C08950 "KEGG COMPOUND" is_a: CHEBI:25872 relationship: has_functional_parent CHEBI:37659 [Term] id: CHEBI:30815 name: moronic acid synonym: "(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid" RELATED [IUPAC:] synonym: "3-oxoolean-18-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H46O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]5(CCC(C)(C)C=C25)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1/f/h32H" RELATED InChI [ChEBI:] xref: Beilstein:2786392 "Beilstein Registry Number" xref: Beilstein:2913336 "Beilstein Registry Number" xref: ChemIDplus:6713-27-5 "CAS Registry Number" is_a: CHEBI:25872 relationship: has_parent_hydride CHEBI:36481 [Term] id: CHEBI:26747 name: squalene triterpenoids is_a: CHEBI:36615 [Term] id: CHEBI:15441 name: (S)-2,3-epoxysqualene alt_id: CHEBI:372 alt_id: CHEBI:18728 alt_id: CHEBI:11072 alt_id: CHEBI:11026 synonym: "(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3-Epoxysqualene" EXACT [KEGG COMPOUND:] synonym: "(S)-Squalene-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Squalene 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Squalene 2,3-oxide" RELATED [KEGG COMPOUND:] synonym: "(S)-2,3-epoxysqualene" EXACT [ChEBI:] synonym: "(S)-squalene-2,3-epoxide" RELATED [ChEBI:] synonym: "(S)-2,3-epoxysqualene" EXACT [IntEnz:] synonym: "C30H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC[C@@H]1OC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:9029-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C01054 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:15440 is_a: CHEBI:32955 is_a: CHEBI:26747 [Term] id: CHEBI:26893 name: tetracyclic triterpenoids is_a: CHEBI:36615 [Term] id: CHEBI:23409 name: cucurbitacins is_a: CHEBI:26893 [Term] id: CHEBI:17320 name: 23,24-dihydrocucurbitacin alt_id: CHEBI:1302 alt_id: CHEBI:19805 alt_id: CHEBI:11662 is_a: CHEBI:23409 [Term] id: CHEBI:37668 name: terpene lactones synonym: "terpene lactone" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:26873 [Term] id: CHEBI:35186 name: terpenes def: "Hydrocarbons of biological origin having carbon skeletons formally derived from isoprene [CH2=C(CH3)CH=CH2]." [] synonym: "terpene" RELATED [ChEBI:] synonym: "terpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 is_a: CHEBI:24913 [Term] id: CHEBI:35188 name: hemiterpenes def: "C5 terpenes." [] synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:35194 name: isoprene synonym: "2-methyl-1,3-butadiene" RELATED [ChemIDplus:] synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-methylbivinyl" RELATED [NIST Chemistry WebBook:] synonym: "CH2=C(CH3)CH=CH2" RELATED [IUPAC:] synonym: "isoprene" EXACT [ChemIDplus:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:78-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:78-79-5 "CAS Registry Number" is_a: CHEBI:33646 is_a: CHEBI:35188 [Term] id: CHEBI:35187 name: monoterpenes def: "C10 terpenes." [] synonym: "monoterpene" RELATED [IUPAC:] synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:17221 name: myrcene alt_id: CHEBI:25452 alt_id: CHEBI:14635 alt_id: CHEBI:7052 synonym: "7-methyl-3-methylene-1,6-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "7-methyl-3-methyleneocta-1,6-diene" RELATED [IUBMB:] synonym: "7-methyl-3-methylideneocta-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-myrcene" RELATED [NIST Chemistry WebBook:] synonym: "myrcene" EXACT [IntEnz:] synonym: "Myrcene" EXACT [KEGG COMPOUND:] synonym: "beta-Myrcene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:123-35-3 "CAS Registry Number" xref: NIST Chemistry WebBook:123-35-3 "CAS Registry Number" xref: ChemIDplus:1719990 "Beilstein Registry Number" xref: Gmelin:279258 "Gmelin Registry Number" xref: KEGG COMPOUND:123-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C06074 "KEGG COMPOUND" is_a: CHEBI:35187 is_a: CHEBI:27311 [Term] id: CHEBI:22464 name: alpha-myrcene is_a: CHEBI:17221 [Term] id: CHEBI:22849 name: beta-myrcene is_a: CHEBI:17221 [Term] id: CHEBI:35661 name: car-3-ene synonym: "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carene" RELATED [NIST Chemistry WebBook:] synonym: "Delta-car-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "Delta(3)-carene" RELATED [ChEBI:] synonym: "car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "carene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13466-78-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13466-78-9 "CAS Registry Number" xref: ChemIDplus:1902766 "Beilstein Registry Number" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:35663 [Term] id: CHEBI:7 name: (+)-car-3-ene synonym: "(+)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(+)-Delta(3)-carene" RELATED [ChemIDplus:] synonym: "(1S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,6R)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-3-carene" RELATED [ChemIDplus:] synonym: "1alpha,6alpha-car-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1902767 "Beilstein Registry Number" xref: Beilstein:4229885 "Beilstein Registry Number" xref: ChemIDplus:498-15-7 "CAS Registry Number" xref: KEGG COMPOUND:498-15-7 "CAS Registry Number" xref: NIST Chemistry WebBook:498-15-7 "CAS Registry Number" xref: Gmelin:663435 "Gmelin Registry Number" xref: KEGG COMPOUND:C11382 "KEGG COMPOUND" is_a: CHEBI:35661 relationship: is_enantiomer_of CHEBI:3381 [Term] id: CHEBI:3381 name: (-)-car-3-ene synonym: "(-)-3-Carene" RELATED [KEGG COMPOUND:] synonym: "(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Delta(3)-carene" RELATED [ChEBI:] synonym: "Car-3-ene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:20296-50-8 "CAS Registry Number" xref: Beilstein:2037862 "Beilstein Registry Number" xref: KEGG COMPOUND:C09839 "KEGG COMPOUND" is_a: CHEBI:35661 relationship: is_enantiomer_of CHEBI:7 [Term] id: CHEBI:15384 name: limonene alt_id: CHEBI:6463 alt_id: CHEBI:18466 alt_id: CHEBI:14506 synonym: "(+-)-(RS)-limonene" RELATED [IUBMB:] synonym: "1,8-p-menthadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenyl-1-methylcyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "p-mentha-1,8-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cajeputene" RELATED [KEGG COMPOUND:] synonym: "Dipentene" RELATED [KEGG COMPOUND:] synonym: "Kautschin" RELATED [KEGG COMPOUND:] synonym: "Limonene" EXACT [KEGG COMPOUND:] synonym: "dl-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+/-)-limonene" RELATED [ChEBI:] synonym: "limonene" EXACT [IntEnz:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:138-86-3 "CAS Registry Number" xref: KEGG COMPOUND:138-86-3 "CAS Registry Number" xref: KEGG COMPOUND:7705-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C06078 "KEGG COMPOUND" xref: ChemIDplus:138-86-3 "CAS Registry Number" xref: ChEBI:c0626 "UM-BBD compID" is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:15382 name: (4R)-limonene alt_id: CHEBI:27 alt_id: CHEBI:10749 alt_id: CHEBI:10748 alt_id: CHEBI:18433 synonym: "(+)-4-isopropenyl-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(4R)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "(R)-(+)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "(R)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-4-isopropenyl-1-methyl-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "4betaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "d-limonene" RELATED [ChemIDplus:] synonym: "D-(+)-limonene" RELATED [NIST Chemistry WebBook:] synonym: "D-Limonen" RELATED [ChEBI:] synonym: "D-limonene" RELATED [NIST Chemistry WebBook:] synonym: "(+)-(4R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-(R)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(+)-(R)-limonene" RELATED [IntEnz:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2204754 "Beilstein Registry Number" xref: Gmelin:363573 "Gmelin Registry Number" xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number" xref: NIST Chemistry WebBook:5989-27-5 "CAS Registry Number" xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C06099 "KEGG COMPOUND" xref: ChemIDplus:5989-27-5 "CAS Registry Number" xref: ChEBI:c0685 "UM-BBD compID" relationship: is_enantiomer_of CHEBI:15383 is_a: CHEBI:15384 [Term] id: CHEBI:15383 name: (4S)-limonene alt_id: CHEBI:97 alt_id: CHEBI:18468 alt_id: CHEBI:10766 alt_id: CHEBI:10765 alt_id: CHEBI:10778 synonym: "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-1-methyl-4-isopropenylcyclohex-1-ene" RELATED [IUBMB:] synonym: "(4S)-4-isopropenyl-1-methylcyclohexene" RELATED [ChEBI:] synonym: "(-)-(S)-limonene" RELATED [IUBMB:] synonym: "(S)-(-)-p-mentha-1,8-diene" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-methyl-4-(1-methylethenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(S)-p-mentha-1,8-diene" RELATED [ChemIDplus:] synonym: "4alphaH-p-mentha-1,8-diene" RELATED [IUPAC:] synonym: "L-Limonen" RELATED [ChEBI:] synonym: "L-limonene" RELATED [NIST Chemistry WebBook:] synonym: "(-)-(4S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(S)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-Limonene" RELATED [KEGG COMPOUND:] synonym: "(-)-(S)-limonene" RELATED [IntEnz:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2323991 "Beilstein Registry Number" xref: Gmelin:363574 "Gmelin Registry Number" xref: KEGG COMPOUND:5989-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:5989-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C00521 "KEGG COMPOUND" xref: ChemIDplus:5989-54-8 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:15382 is_a: CHEBI:15384 [Term] id: CHEBI:35783 name: bornane synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "bornylane" RELATED [NIST Chemistry WebBook:] synonym: "camphane" RELATED [ChemIDplus:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC12CCC(CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1900804 "Beilstein Registry Number" xref: ChemIDplus:464-15-3 "CAS Registry Number" xref: NIST Chemistry WebBook:464-15-3 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:41341 name: 1beta,4beta-bornane alt_id: CHEBI:41338 alt_id: CHEBI:35787 synonym: "CAMPHANE" RELATED [MSDchem:] synonym: "(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,4beta-bornane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H]C12CCC(C)(CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" RELATED InChI [ChEBI:] xref: MSDchem:CAE "MSDchem" xref: Beilstein:1919081 "Beilstein Registry Number" is_a: CHEBI:35783 [Term] id: CHEBI:35663 name: carane synonym: "3,7,7-trimethylbicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "carane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2C(C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2496763 "Beilstein Registry Number" xref: ChemIDplus:554-59-6 "CAS Registry Number" xref: NIST Chemistry WebBook:554-59-6 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:36611 name: fenchane synonym: "1,3,3-trimethylbicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "fenchane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC12CCC(C1)C(C)(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:35187 is_a: CHEBI:35662 [Term] id: CHEBI:25826 name: p-menthane synonym: "1-isopropyl-4-methylcyclohexane" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethyl)-cyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Menthan" RELATED [ChEBI:] synonym: "p-menthane" EXACT IUPAC_NAME [IUPAC:] synonym: "para-menthane" RELATED [NIST Chemistry WebBook:] synonym: "C10H20" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1900617 "Beilstein Registry Number" xref: ChemIDplus:99-82-1 "CAS Registry Number" xref: NIST Chemistry WebBook:99-82-1 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:48250 name: p-menthane-3,8-diol alt_id: CHEBI:25853 alt_id: CHEBI:12838 synonym: "2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-menthane-3,8-diol" EXACT [IntEnz:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(C(O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2552262 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:25826 [Term] id: CHEBI:48253 name: 1r,3t,4t-p-menthane-3,8-diol synonym: "rel-(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3194675 "Beilstein Registry Number" is_a: CHEBI:48250 [Term] id: CHEBI:48255 name: 1alpha,3beta,4beta-p-menthane-3,8-diol synonym: "(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1569142 "Beilstein Registry Number" xref: Beilstein:2323242 "Beilstein Registry Number" is_a: CHEBI:48253 relationship: is_enantiomer_of CHEBI:48256 [Term] id: CHEBI:48256 name: 1beta,3alpha,4alpha-p-menthane-3,8-diol synonym: "(1S,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3194673 "Beilstein Registry Number" xref: Beilstein:5240318 "Beilstein Registry Number" is_a: CHEBI:48253 relationship: is_enantiomer_of CHEBI:48255 [Term] id: CHEBI:48259 name: 1r,3c,4c-p-menthane-3,8-diol synonym: "rel-(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:48250 [Term] id: CHEBI:48258 name: 1beta,3beta,4beta-p-menthane-3,8-diol synonym: "(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2552263 "Beilstein Registry Number" is_a: CHEBI:48259 [Term] id: CHEBI:48261 name: 1r,3t,4c-p-menthane-3,8-diol is_a: CHEBI:48250 [Term] id: CHEBI:48260 name: 1beta,3alpha,4beta-p-menthane-3,8-diol synonym: "(1S,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6766935 "Beilstein Registry Number" is_a: CHEBI:48261 [Term] id: CHEBI:48249 name: 1r,3c,4t-p-menthane-3,8-diol synonym: "cis-1,3,trans-1,4-p-menthane-3,8-diol" RELATED [ChemIDplus:] synonym: "rel-(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "rel-(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3194674 "Beilstein Registry Number" xref: ChemIDplus:3564-98-5 "CAS Registry Number" is_a: CHEBI:48250 [Term] id: CHEBI:16053 name: 1beta,3beta,4alpha-p-menthane-3,8-diol alt_id: CHEBI:10627 synonym: "(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol" RELATED [ChemIDplus:] synonym: "(1R,3R,4R)-p-menthane-3,8-diol" RELATED [ChEBI:] synonym: "p-menthane-3,8-diol" RELATED [IntEnz:] synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2498244 "Beilstein Registry Number" xref: Beilstein:5240317 "Beilstein Registry Number" xref: ChemIDplus:91739-72-9 "CAS Registry Number" is_a: CHEBI:48249 relationship: is_enantiomer_of CHEBI:48251 [Term] id: CHEBI:48251 name: 1alpha,3alpha,4beta-p-menthane-3,8-diol synonym: "(1S,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" RELATED [IUPAC:] synonym: "(1S,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2323243 "Beilstein Registry Number" is_a: CHEBI:48249 relationship: is_enantiomer_of CHEBI:16053 [Term] id: CHEBI:35710 name: pinane synonym: "2,6,6-trimethylbicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydropinene" RELATED [NIST Chemistry WebBook:] synonym: "pinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1847301 "Beilstein Registry Number" xref: ChemIDplus:473-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:473-55-2 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:17187 name: pinene alt_id: CHEBI:14839 alt_id: CHEBI:26134 alt_id: CHEBI:8215 synonym: "pinene" EXACT [IntEnz:] synonym: "Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C06077 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35710 is_a: CHEBI:35187 [Term] id: CHEBI:36740 name: alpha-pinene alt_id: CHEBI:22467 alt_id: CHEBI:10326 synonym: "(+-)-2-pinene" RELATED [UM-BBD:] synonym: "(+-)-alpha-pinene" RELATED [UM-BBD:] synonym: "2-pinene" RELATED [ChemIDplus:] synonym: "acintene A" RELATED [NIST Chemistry WebBook:] synonym: "pin-2(3)-ene" RELATED [UM-BBD:] synonym: "pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CCC2CC1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:3194807 "Beilstein Registry Number" xref: ChemIDplus:80-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:80-56-8 "CAS Registry Number" xref: LIPID MAPS:LMPR01020063 "LIPID MAPS instance" xref: UM-BBD:c0634 "UM-BBD compID" xref: KEGG COMPOUND:2437-95-8 "CAS Registry Number" xref: KEGG COMPOUND:80-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C09880 "KEGG COMPOUND" is_a: CHEBI:17187 [Term] id: CHEBI:28261 name: (+)-alpha-pinene alt_id: CHEBI:46034 alt_id: CHEBI:18437 alt_id: CHEBI:52 synonym: "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Pinene(dextro)" RELATED [NIST Chemistry WebBook:] synonym: "(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE" RELATED [MSDchem:] synonym: "(+)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@@H]2C[C@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:7785-70-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7785-70-8 "CAS Registry Number" xref: MSDchem:TMH "MSDchem" xref: KEGG COMPOUND:7785-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C06306 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28660 is_a: CHEBI:36740 [Term] id: CHEBI:28660 name: (-)-alpha-pinene alt_id: CHEBI:18475 alt_id: CHEBI:127 synonym: "(1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-pinene" EXACT [ChEBI:] synonym: "(-)-alpha-Pinene" EXACT [KEGG COMPOUND:] synonym: "(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@H]2C[C@@H]1C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:7785-26-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:7785-26-4 "CAS Registry Number" xref: KEGG COMPOUND:C06308 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28261 is_a: CHEBI:36740 [Term] id: CHEBI:50025 name: beta-pinene alt_id: CHEBI:22853 alt_id: CHEBI:10438 synonym: "2(10)-pinene" RELATED [ChemIDplus:] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "nopinene" RELATED [NIST Chemistry WebBook:] synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudopinene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:127-91-3 "CAS Registry Number" xref: NIST Chemistry WebBook:127-91-3 "CAS Registry Number" xref: LIPID MAPS:LMPR01020064 "LIPID MAPS instance" xref: KEGG COMPOUND:127-91-3 "CAS Registry Number" xref: KEGG COMPOUND:C09882 "KEGG COMPOUND" is_a: CHEBI:17187 [Term] id: CHEBI:50026 name: (+)-beta-pinene synonym: "(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CCC(=C)[C@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50025 relationship: is_enantiomer_of CHEBI:28359 [Term] id: CHEBI:28359 name: (-)-beta-pinene alt_id: CHEBI:18476 alt_id: CHEBI:130 synonym: "(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-nopinene" RELATED [ChemIDplus:] synonym: "(-)-pin-2(10)-ene" RELATED [ChemIDplus:] synonym: "(-)-beta-Pinene" EXACT [KEGG COMPOUND:] synonym: "(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CCC(=C)[C@@H]1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMPR01020044 "LIPID MAPS instance" xref: ChemIDplus:18172-67-3 "CAS Registry Number" xref: KEGG COMPOUND:18172-67-3 "CAS Registry Number" xref: KEGG COMPOUND:C06307 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:50026 is_a: CHEBI:50025 [Term] id: CHEBI:35709 name: thujane synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrosabinene" RELATED [NIST Chemistry WebBook:] synonym: "thujane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2496757 "Beilstein Registry Number" xref: ChemIDplus:471-12-5 "CAS Registry Number" xref: NIST Chemistry WebBook:471-12-5 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35187 [Term] id: CHEBI:50030 name: thujene is_a: CHEBI:35187 relationship: has_parent_hydride CHEBI:35709 [Term] id: CHEBI:50031 name: alpha-thujene synonym: "2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Thujen" RELATED [ChEBI:] synonym: "alpha-thuiene" RELATED [NIST Chemistry WebBook:] synonym: "origanene" RELATED [NIST Chemistry WebBook:] synonym: "thuj-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CC=C(C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2867-05-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2867-05-2 "CAS Registry Number" is_a: CHEBI:50030 [Term] id: CHEBI:50032 name: (+)-alpha-thujene synonym: "(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "(1S,5R)-thuj-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50031 relationship: is_enantiomer_of CHEBI:50033 [Term] id: CHEBI:50033 name: (-)-alpha-thujene synonym: "(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" RELATED [IUPAC:] synonym: "(1R,5S)-thuj-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3917-48-4 "CAS Registry Number" is_a: CHEBI:50031 relationship: is_enantiomer_of CHEBI:50032 [Term] id: CHEBI:50027 name: sabinene synonym: "1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4(10)-thujene" RELATED [NIST Chemistry WebBook:] synonym: "4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane" RELATED [NIST Chemistry WebBook:] synonym: "4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Sabinen" RELATED [ChemIDplus:] synonym: "thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C12CCC(=C)C1C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2038283 "Beilstein Registry Number" xref: ChemIDplus:3387-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3387-41-5 "CAS Registry Number" is_a: CHEBI:50030 [Term] id: CHEBI:50028 name: (-)-sabinene synonym: "(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,5S)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2498108 "Beilstein Registry Number" is_a: CHEBI:50027 relationship: is_enantiomer_of CHEBI:50029 [Term] id: CHEBI:50029 name: (+)-sabinene synonym: "(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane" RELATED [IUPAC:] synonym: "(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,5R)-thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]1(CCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2038285 "Beilstein Registry Number" is_a: CHEBI:50027 relationship: is_enantiomer_of CHEBI:50028 [Term] id: CHEBI:3830 name: camphene synonym: "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethyl-3-methylenenorbornane" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-2-methylenenorbornane" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-2-methylenenorcamphane" RELATED [ChemIDplus:] synonym: "Camphene" EXACT [KEGG COMPOUND:] synonym: "Comphene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC(C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:79-92-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-92-5 "CAS Registry Number" xref: KEGG COMPOUND:C06076 "KEGG COMPOUND" is_a: CHEBI:35187 [Term] id: CHEBI:89 name: (-)-camphene synonym: "(-)-Comphene" RELATED [KEGG COMPOUND:] synonym: "(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane" RELATED [ChemIDplus:] synonym: "(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "l-camphene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:5794-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C06305 "KEGG COMPOUND" is_a: CHEBI:3830 relationship: is_enantiomer_of CHEBI:20 [Term] id: CHEBI:20 name: (+)-camphene synonym: "(+)-Camphene" EXACT [KEGG COMPOUND:] synonym: "(+)-Comphene" RELATED [KEGG COMPOUND:] synonym: "(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-(+)-camphene" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" RELATED [IUPAC:] synonym: "(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "d-camphene" RELATED [NIST Chemistry WebBook:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@H](C2)C1=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2323386 "Beilstein Registry Number" xref: ChemIDplus:5794-03-6 "CAS Registry Number" xref: KEGG COMPOUND:5794-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:5794-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C06304 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020042 "LIPID MAPS instance" is_a: CHEBI:3830 relationship: is_enantiomer_of CHEBI:89 [Term] id: CHEBI:50073 name: p-menthadiene is_a: CHEBI:35187 [Term] id: CHEBI:9457 name: terpinolene synonym: "1,4(8)-p-menthadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(1-methylethylidene)-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-(1-methylethylidene)cyclohexene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-ylidene)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropylidene-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "alpha-terpinolene" RELATED [NIST Chemistry WebBook:] synonym: "p-mentha-1,4(8)-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Terpinolen" RELATED [ChemIDplus:] synonym: "Terpinolene" EXACT [KEGG COMPOUND:] synonym: "isoterpinene" RELATED [ChemIDplus:] synonym: "terpinolene" EXACT [IntEnz:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C1\\CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1851203 "Beilstein Registry Number" xref: ChemIDplus:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:586-62-9 "CAS Registry Number" xref: NIST Chemistry WebBook:586-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06075 "KEGG COMPOUND" is_a: CHEBI:50073 [Term] id: CHEBI:50034 name: phellandrene synonym: "Phellandren" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] is_a: CHEBI:50073 [Term] id: CHEBI:48741 name: beta-phellandrene synonym: "2-p-menthadiene" RELATED [ChemIDplus:] synonym: "3-isopropyl-6-methylene-1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropyl-1-methylene-2-cyclohexene" RELATED [ChemIDplus:] synonym: "beta-Phellandren" RELATED [ChEBI:] synonym: "p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(=C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2038351 "Beilstein Registry Number" xref: ChemIDplus:555-10-2 "CAS Registry Number" is_a: CHEBI:50034 [Term] id: CHEBI:53 name: (+)-beta-phellandrene synonym: "(+)-p-mentha-1(7),2-diene" RELATED [IUPAC:] synonym: "(+)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(4S)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3194593 "Beilstein Registry Number" xref: KEGG COMPOUND:555-10-2 "CAS Registry Number" xref: KEGG COMPOUND:6153-16-8 "CAS Registry Number" xref: KEGG COMPOUND:C09877 "KEGG COMPOUND" is_a: CHEBI:48741 relationship: is_enantiomer_of CHEBI:129 [Term] id: CHEBI:129 name: (-)-beta-phellandrene synonym: "(-)-beta-Phellandrene" EXACT [KEGG COMPOUND:] synonym: "(3R)-3-isopropyl-6-methylenecyclohexene" RELATED [IUPAC:] synonym: "(4R)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3-methylene-6-(1-methylethyl)cyclohexene" RELATED [ChemIDplus:] synonym: "(-)-p-mentha-1(7),2-diene" RELATED [ChEBI:] synonym: "(R)-3-isopropyl-6-methylenecyclohexene" RELATED [ChEBI:] synonym: "beta-phellandrene l-form" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(=C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3194594 "Beilstein Registry Number" xref: ChemIDplus:6153-17-9 "CAS Registry Number" xref: KEGG COMPOUND:6153-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C11392 "KEGG COMPOUND" is_a: CHEBI:48741 relationship: is_enantiomer_of CHEBI:53 [Term] id: CHEBI:50035 name: alpha-phellandrene synonym: "1-isopropyl-4-methyl-2,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-5-isopropyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "4-isopropyl-1-methyl-1,5-cyclohexadiene" RELATED [ChemIDplus:] synonym: "5-isopropyl-2-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Phellandren" RELATED [ChEBI:] synonym: "alpha-fellandrene" RELATED [NIST Chemistry WebBook:] synonym: "p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydro-p-cymene" RELATED [ChemIDplus:] synonym: "menthadiene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC=C(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1280394 "Beilstein Registry Number" xref: ChemIDplus:99-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:99-83-2 "CAS Registry Number" is_a: CHEBI:50034 [Term] id: CHEBI:367 name: (+)-alpha-phellandrene synonym: "(4S)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(4S)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(S)-(+)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2243-33-6 "CAS Registry Number" xref: Beilstein:3194394 "Beilstein Registry Number" xref: Beilstein:5239644 "Beilstein Registry Number" xref: KEGG COMPOUND:C11391 "KEGG COMPOUND" is_a: CHEBI:50035 relationship: is_enantiomer_of CHEBI:301 [Term] id: CHEBI:301 name: (-)-alpha-phellandrene synonym: "(4R)-p-mentha-1(6),2-diene" RELATED [IUPAC:] synonym: "(4R)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(5R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [IUPAC:] synonym: "(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "(R)-5-isopropyl-2-methylcyclohexa-1,3-diene" RELATED [ChemIDplus:] synonym: "(R)-(-)-alpha-Phellandrene" RELATED [KEGG COMPOUND:] synonym: "alpha-phellandrene l-form" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C(C)C=C1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2497824 "Beilstein Registry Number" xref: ChemIDplus:4221-98-1 "CAS Registry Number" xref: KEGG COMPOUND:4221-98-1 "CAS Registry Number" xref: NIST Chemistry WebBook:4221-98-1 "CAS Registry Number" xref: Beilstein:4290853 "Beilstein Registry Number" xref: Beilstein:5239645 "Beilstein Registry Number" xref: KEGG COMPOUND:99-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C09875 "KEGG COMPOUND" xref: LIPID MAPS:LMPR01020061 "LIPID MAPS instance" is_a: CHEBI:50035 relationship: is_enantiomer_of CHEBI:367 [Term] id: CHEBI:35189 name: sesquiterpenes def: "C15 terpenes." [] synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:17251 name: pentalenene alt_id: CHEBI:7975 alt_id: CHEBI:25885 alt_id: CHEBI:14747 synonym: "(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene" RELATED [IUBMB:] synonym: "rel-(1R,3aS,5aS)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentalenene" EXACT [KEGG COMPOUND:] synonym: "(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene" RELATED [ChEBI:] synonym: "pentalenene" EXACT [IntEnz:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC13[C@H](C)CC[C@@]3([H])C(C)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:73306-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C01841 "KEGG COMPOUND" is_a: CHEBI:35189 [Term] id: CHEBI:36513 name: cadinane synonym: "(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "cadinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1433 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:22976 name: cadinenes is_a: CHEBI:27311 relationship: has_parent_hydride CHEBI:36513 [Term] id: CHEBI:15385 name: delta-cadinene alt_id: CHEBI:56 alt_id: CHEBI:18458 alt_id: CHEBI:10750 synonym: "(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "delta-amorphene" RELATED [NIST Chemistry WebBook:] synonym: "delta-cadinene" EXACT [NIST Chemistry WebBook:] synonym: "cadina-1(10),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-delta-Cadinene" RELATED [KEGG COMPOUND:] synonym: "(+)-delta-cadinene" RELATED [IntEnz:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:483-76-1 "CAS Registry Number" xref: NIST Chemistry WebBook:483-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C06394 "KEGG COMPOUND" is_a: CHEBI:35189 is_a: CHEBI:22976 [Term] id: CHEBI:27723 name: beta-cadinene alt_id: CHEBI:22833 alt_id: CHEBI:10354 synonym: "(-)-beta-cadinene" RELATED [NIST Chemistry WebBook:] synonym: "cadina-3,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "beta-Cadinene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:523-47-7 "CAS Registry Number" xref: NIST Chemistry WebBook:523-47-7 "CAS Registry Number" xref: KEGG COMPOUND:523-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C09625 "KEGG COMPOUND" is_a: CHEBI:35189 is_a: CHEBI:22976 [Term] id: CHEBI:8 name: (+)-8-hydroxycalamenene synonym: "(+)-8-Hydroxycalamenene" EXACT [KEGG COMPOUND:] synonym: "(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7betaH-cadina-1,3,5-trien-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4671990 "Beilstein Registry Number" xref: Beilstein:5257045 "Beilstein Registry Number" xref: KEGG COMPOUND:88642-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C09938 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36513 [Term] id: CHEBI:36517 name: germacrene A synonym: "(1E,4E,7xi)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "Germacren A" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] xref: Beilstein:6500908 "Beilstein Registry Number" is_a: CHEBI:35189 is_a: CHEBI:36743 [Term] id: CHEBI:41595 name: (+)-germacrene A alt_id: CHEBI:41594 alt_id: CHEBI:36516 synonym: "GERMACRENE A" RELATED [MSDchem:] synonym: "(+)-(R)-germacrene A" RELATED [IntEnz:] synonym: "(1E,4E)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:CRE "MSDchem" xref: Beilstein:2502352 "Beilstein Registry Number" is_a: CHEBI:36517 relationship: is_enantiomer_of CHEBI:36515 [Term] id: CHEBI:36515 name: (-)-germacrene A synonym: "(1E,4E,7betaH)-germacra-1(10),4,11(12)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [ChemIDplus:] synonym: "(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(-)-germacrene A" EXACT [ChemIDplus:] synonym: "(E,E)-germacra-3,9,11-triene" RELATED [NIST Chemistry WebBook:] synonym: "[S-(E,E)]-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "germacrene A" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2502353 "Beilstein Registry Number" xref: ChemIDplus:28387-44-2 "CAS Registry Number" xref: NIST Chemistry WebBook:28387-44-2 "CAS Registry Number" is_a: CHEBI:36517 relationship: is_enantiomer_of CHEBI:41595 [Term] id: CHEBI:36514 name: germacrane synonym: "(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane" RELATED [IUPAC:] synonym: "(1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane" RELATED [IUPAC:] synonym: "germacrane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC[C@H](C)CCC(CC1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15-" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36743 name: germacrene synonym: "Germacren" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:36514 is_a: CHEBI:35189 [Term] id: CHEBI:49045 name: germacrene D synonym: "(1E,5E,7xi)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "Germacren D" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+" RELATED InChI [ChEBI:] xref: Beilstein:1864177 "Beilstein Registry Number" is_a: CHEBI:36743 [Term] id: CHEBI:49044 name: (-)-germacrene D synonym: "(-)-Germacrene D" EXACT [KEGG COMPOUND:] synonym: "(1E,5E)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2044628 "Beilstein Registry Number" xref: Beilstein:3603514 "Beilstein Registry Number" xref: KEGG COMPOUND:C16142 "KEGG COMPOUND" is_a: CHEBI:49045 relationship: is_enantiomer_of CHEBI:49046 [Term] id: CHEBI:49046 name: (+)-germacrene D synonym: "(1E,5E,7betaH)-germacra-1(10),4(15),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2501619 "Beilstein Registry Number" xref: Beilstein:3539051 "Beilstein Registry Number" is_a: CHEBI:49045 relationship: is_enantiomer_of CHEBI:49044 [Term] id: CHEBI:49314 name: germacrene B synonym: "1,5-dimethylcyclodeca-8-(propan-2-ylidene)1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "Germacren B" RELATED [ChEBI:] synonym: "germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:36743 [Term] id: CHEBI:5337 name: (1E,4E)-germacrene B synonym: "(1E,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "(E,E)-germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "(E,E)-germacrene B" RELATED [IntEnz:] synonym: "1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene" RELATED [NIST Chemistry WebBook:] synonym: "Germacrene B" RELATED [KEGG COMPOUND:] synonym: "germacra-1(10),4,7(11)-triene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C1/CC\\C(C)=C\\CC\\C(C)=C\\C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+" RELATED InChI [ChEBI:] xref: ChemIDplus:15423-57-1 "CAS Registry Number" xref: KEGG COMPOUND:15423-57-1 "CAS Registry Number" xref: NIST Chemistry WebBook:15423-57-1 "CAS Registry Number" xref: Beilstein:2207171 "Beilstein Registry Number" xref: Gmelin:331381 "Gmelin Registry Number" xref: KEGG COMPOUND:C09672 "KEGG COMPOUND" is_a: CHEBI:49314 [Term] id: CHEBI:49315 name: (1E,4Z)-germacrene B synonym: "(1E,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C1/CC\\C(C)=C\\CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9-" RELATED InChI [ChEBI:] xref: Beilstein:2043731 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:49655 name: (1Z,4Z)-germacrene B synonym: "(1Z,4Z)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C1\\CCC(C)=CCCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-" RELATED InChI [ChEBI:] xref: Beilstein:2554531 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:49693 name: (1Z,4E)-germacrene B synonym: "(1Z,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:2043732 "Beilstein Registry Number" is_a: CHEBI:49314 [Term] id: CHEBI:46734 name: germacradienol synonym: "2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChemIDplus:] synonym: "C[C@H]1CC\\C=C(C)\\CC[C@H](\\C=C\\1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7635945 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36514 [Term] id: CHEBI:36521 name: eremophilane synonym: "(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "eremophilane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2498022 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36529 name: aristolochene synonym: "rel-(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:3938212 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36521 is_a: CHEBI:35189 [Term] id: CHEBI:18027 name: (-)-aristolochene alt_id: CHEBI:2824 alt_id: CHEBI:13855 synonym: "(1R,7R,8aS)-aristolochene" RELATED [ChEBI:] synonym: "(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "4betaH,5alpha-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aristolochene" RELATED [ChemIDplus:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "(-)-aristolochene" EXACT [IntEnz:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2249047 "Beilstein Registry Number" xref: ChemIDplus:26620-71-3 "CAS Registry Number" xref: Beilstein:3588802 "Beilstein Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" is_a: CHEBI:36529 relationship: is_enantiomer_of CHEBI:43445 [Term] id: CHEBI:43445 name: (+)-aristolochene alt_id: CHEBI:32418 alt_id: CHEBI:43441 synonym: "(+)-Aristolochene" EXACT [KEGG COMPOUND:] synonym: "(+)-aristolochene" EXACT [IntEnz:] synonym: "(1S,7S,8aR)-aristolochene" RELATED [ChEBI:] synonym: "(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Aristolochene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:123408-96-8 "CAS Registry Number" xref: Beilstein:3588801 "Beilstein Registry Number" xref: KEGG COMPOUND:C02004 "KEGG COMPOUND" is_a: CHEBI:36529 relationship: is_enantiomer_of CHEBI:18027 [Term] id: CHEBI:36522 name: eudesmane synonym: "(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene" RELATED [IUPAC:] synonym: "(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "eudesmane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2498027 "Beilstein Registry Number" xref: ChemIDplus:473-11-0 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36474 name: drimane synonym: "(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene" RELATED [IUPAC:] synonym: "drimane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2959385 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36490 name: caryophyllane synonym: "2,6,10,10-tetramethylbicyclo[7.2.0]undecane" RELATED [IUPAC:] synonym: "caryophyllane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)C2CC(C)(C)C2CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2498032 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:35712 name: ambrosane synonym: "(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "ambrosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36523 name: humulane synonym: "1,1,4,8-tetramethylcycloundecane" EXACT IUPAC_NAME [IUPAC:] synonym: "humulane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC(C)CCC(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1902327 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:49289 name: humulene synonym: "Humulen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36523 [Term] id: CHEBI:49290 name: gamma-humulene synonym: "1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Humulen" RELATED [ChEBI:] synonym: "humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=CC(=C)CCC=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3" RELATED InChI [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:49292 name: (1E,6E)-gamma-humulene synonym: "(1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+" RELATED InChI [ChEBI:] xref: Beilstein:1943966 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49297 name: (1E,6Z)-gamma-humulene synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,6Z)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CCC(=C)C=CC(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+" RELATED InChI [ChEBI:] xref: Beilstein:6767694 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49300 name: (1Z,6E)-gamma-humulene synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene" RELATED [IUPAC:] synonym: "(1Z,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1Z,6E)-humula-1(11),4(13),5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CCCC(=C)\\C=C\\C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-" RELATED InChI [ChEBI:] xref: Beilstein:6998614 "Beilstein Registry Number" is_a: CHEBI:49290 [Term] id: CHEBI:49311 name: alpha-humulene synonym: "2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Humulen" RELATED [ChEBI:] synonym: "humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3" RELATED InChI [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:5768 name: (1E,4E,8E)-alpha-humulene synonym: "(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [ChemIDplus:] synonym: "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1E,4E,8E)-humula-1(11),4,8-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-caryophyllene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-humulene" RELATED [NIST Chemistry WebBook:] synonym: "Humulene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+" RELATED InChI [ChEBI:] xref: Beilstein:1864446 "Beilstein Registry Number" xref: Gmelin:261515 "Gmelin Registry Number" xref: ChemIDplus:6753-98-6 "CAS Registry Number" xref: KEGG COMPOUND:6753-98-6 "CAS Registry Number" xref: NIST Chemistry WebBook:6753-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C09684 "KEGG COMPOUND" is_a: CHEBI:49311 [Term] id: CHEBI:49313 name: beta-humulene synonym: "1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Humulen" RELATED [ChEBI:] synonym: "humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3" RELATED InChI [ChEBI:] is_a: CHEBI:49289 [Term] id: CHEBI:49312 name: (4E,8E)-beta-humulene synonym: "(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene" RELATED [IUPAC:] synonym: "(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E,8E)-humula-4,8,11-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-1,4,4-trimethyl-8-methylene-1,5-cycloundecadiene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+" RELATED InChI [ChEBI:] xref: ChemIDplus:116-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:116-04-1 "CAS Registry Number" xref: Beilstein:2554530 "Beilstein Registry Number" is_a: CHEBI:49313 [Term] id: CHEBI:36524 name: guaiane synonym: "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene" RELATED [IUPAC:] synonym: "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene" RELATED [IUPAC:] synonym: "guaiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2038180 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:5550 name: guaiazulene synonym: "1,4-Dimethyl-7-isopropylazulene" RELATED [KEGG COMPOUND:] synonym: "1,4-dimethyl-7-(1-methylethyl)azulene" RELATED [ChemIDplus:] synonym: "1,4-dimethyl-7-(propan-2-yl)azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-dimethyl-5-(2-propyl)azulene" RELATED [ChemIDplus:] synonym: "7-isopropyl-1,4-dimethylazulene" RELATED [IUPAC:] synonym: "Guaiazulene" EXACT [KEGG COMPOUND:] synonym: "C15H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)c2ccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1365001 "Beilstein Registry Number" xref: ChemIDplus:489-84-9 "CAS Registry Number" xref: KEGG COMPOUND:489-84-9 "CAS Registry Number" xref: NIST Chemistry WebBook:489-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C09675 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36524 is_a: CHEBI:35189 [Term] id: CHEBI:23925 name: (+)-5-epi-aristolochene synonym: "(4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "4betaH-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "epi-aristolochene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3588800 "Beilstein Registry Number" xref: Beilstein:6500129 "Beilstein Registry Number" is_a: CHEBI:26619 is_a: CHEBI:35189 [Term] id: CHEBI:36530 name: cedrane synonym: "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane" RELATED [IUPAC:] synonym: "alpha-cedrane" RELATED [NIST Chemistry WebBook:] synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "cedrane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]13CC[C@@H](C)[C@H](C3)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13567-54-9 "CAS Registry Number" xref: Beilstein:3194876 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:10216 name: cedr-8-ene synonym: "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene" RELATED [IUPAC:] synonym: "(-)-alpha-cedrene" RELATED [ChEBI:] synonym: "alpha-cedrene" RELATED [NIST Chemistry WebBook:] synonym: "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "cedr-8-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@H](C)[C@@]13CC=C(C)[C@H](C3)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2207578 "Beilstein Registry Number" xref: ChemIDplus:3196861 "Beilstein Registry Number" xref: ChemIDplus:469-61-4 "CAS Registry Number" xref: KEGG COMPOUND:469-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:469-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C09630 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36530 is_a: CHEBI:35189 [Term] id: CHEBI:35784 name: aristolane synonym: "aristolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]3[C@@H](CC2)C3(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36534 name: 2,6,10-trimethyldodeca-2,6,10-triene synonym: "2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C(C)CCC([H])=C(C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3" RELATED InChI [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36756 is_a: CHEBI:33647 [Term] id: CHEBI:42362 name: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene alt_id: CHEBI:36533 alt_id: CHEBI:42360 synonym: "(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE" EXACT [MSDchem:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+" RELATED InChI [ChEBI:] xref: Beilstein:1748256 "Beilstein Registry Number" xref: Beilstein:1816343 "Beilstein Registry Number" xref: MSDchem:FAR "MSDchem" is_a: CHEBI:36534 [Term] id: CHEBI:36535 name: 2-trans,6-trans-farnesyl group synonym: "(6E,10E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans,6-trans-farnesyl" RELATED [ChEBI:] synonym: "FARNESYL" RELATED [MSDchem:] synonym: "C15H25" RELATED FORMULA [ChEBI:] xref: MSDchem:FAR "MSDchem" is_a: CHEBI:24017 relationship: is_substituent_group_from CHEBI:42362 [Term] id: CHEBI:36536 name: himachalane synonym: "(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "himachalane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11?,12?,13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2234965 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:36480 name: bisabolane synonym: "1-(1,5-dimethylhexyl)-4-methylcyclohexane" RELATED [IUPAC:] synonym: "bisabolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H30" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)C1CCC(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2037504 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35189 [Term] id: CHEBI:49235 name: bisabolene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 relationship: has_parent_hydride CHEBI:36480 [Term] id: CHEBI:49237 name: gamma-bisabolene synonym: "1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene" RELATED [ChemIDplus:] synonym: "2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene" RELATED [ChemIDplus:] synonym: "4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Bisabolen" RELATED [ChEBI:] synonym: "bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "bisabolene" RELATED [ChemIDplus:] synonym: "limene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CCC(C)=C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2501191 "Beilstein Registry Number" xref: ChemIDplus:495-62-5 "CAS Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49238 name: (Z)-gamma-bisabolene synonym: "(1Z)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C1\\CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+" RELATED InChI [ChEBI:] xref: Beilstein:2043733 "Beilstein Registry Number" is_a: CHEBI:49237 [Term] id: CHEBI:49239 name: (E)-gamma-bisabolene synonym: "(1E)-bisabola-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C1/CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-" RELATED InChI [ChEBI:] xref: Beilstein:2207172 "Beilstein Registry Number" is_a: CHEBI:49237 [Term] id: CHEBI:49240 name: alpha-bisabolene synonym: "4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Bisabolen" RELATED [ChEBI:] synonym: "bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC=C(C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2327946 "Beilstein Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49241 name: (Z)-alpha-bisabolene synonym: "(9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/C\\C=C(\\C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-" RELATED InChI [ChEBI:] xref: Beilstein:2208810 "Beilstein Registry Number" is_a: CHEBI:49240 [Term] id: CHEBI:49245 name: (R,Z)-alpha-bisabolene synonym: "(1R,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)\\C(C)=C/C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2414201 "Beilstein Registry Number" is_a: CHEBI:49241 relationship: is_enantiomer_of CHEBI:49246 [Term] id: CHEBI:49246 name: (S,Z)-alpha-bisabolene synonym: "(1S,9Z)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)\\C(C)=C/C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1942656 "Beilstein Registry Number" is_a: CHEBI:49241 relationship: is_enantiomer_of CHEBI:49245 [Term] id: CHEBI:49242 name: (E)-alpha-bisabolene synonym: "(9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/C\\C=C(/C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+" RELATED InChI [ChEBI:] xref: Beilstein:2208811 "Beilstein Registry Number" is_a: CHEBI:49240 [Term] id: CHEBI:49243 name: (E,R)-alpha-bisabolene synonym: "(1R,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)\\C(C)=C\\C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2414202 "Beilstein Registry Number" is_a: CHEBI:49242 relationship: is_enantiomer_of CHEBI:49244 [Term] id: CHEBI:49244 name: (E,S)-alpha-bisabolene synonym: "(1S,9E)-bisabola-4,7(11),9-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)\\C(C)=C\\C\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2414203 "Beilstein Registry Number" is_a: CHEBI:49242 relationship: is_enantiomer_of CHEBI:49243 [Term] id: CHEBI:49249 name: beta-bisabolene synonym: "1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Bisabolen" RELATED [ChEBI:] synonym: "bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CCC(=C)C1CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2044624 "Beilstein Registry Number" is_a: CHEBI:49235 [Term] id: CHEBI:49263 name: (S)-beta-bisabolene synonym: "(1S)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene" RELATED [ChemIDplus:] synonym: "beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "l-beta-bisabolene" RELATED [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC(C)=CC1)C(=C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2044625 "Beilstein Registry Number" xref: ChemIDplus:495-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:495-61-4 "CAS Registry Number" is_a: CHEBI:49249 relationship: is_enantiomer_of CHEBI:49266 [Term] id: CHEBI:49266 name: (R)-beta-bisabolene synonym: "(1R)-bisabola-4,7(11),10(15)-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCC(C)=CC1)C(=C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2501618 "Beilstein Registry Number" is_a: CHEBI:49249 relationship: is_enantiomer_of CHEBI:49263 [Term] id: CHEBI:36613 name: gibbane synonym: "gibbane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCCC1C3CC[C@H]4CC[C@@]3(C4)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-2-4-13-12(3-1)10-15-8-7-11(9-15)5-6-14(13)15/h11-14H,1-10H2/t11-,12-,13?,14?,15+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35189 is_a: CHEBI:35662 [Term] id: CHEBI:15861 name: trichodiene alt_id: CHEBI:15259 alt_id: CHEBI:9689 alt_id: CHEBI:27103 synonym: "(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "trichodiene" EXACT [IntEnz:] synonym: "Trichodiene" EXACT [KEGG COMPOUND:] synonym: "1,4-dimethyl-4-(1-methyl-2-methylenecyclopentyl)cyclohexene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC[C@](C)(CC1)[C@@]2(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28624-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C01860 "KEGG COMPOUND" is_a: CHEBI:35189 [Term] id: CHEBI:46971 name: vetispiradiene alt_id: CHEBI:32294 alt_id: CHEBI:27285 synonym: "(2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "vetispiradiene" EXACT [IntEnz:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC=C(C)[C@]12CC[C@@H](C2)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12142 "KEGG COMPOUND" is_a: CHEBI:26619 is_a: CHEBI:35189 is_a: CHEBI:36754 [Term] id: CHEBI:36754 name: vetispirane synonym: "6,10-dimethyl-2-(propan-2-yl)spiro[4.5]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "agarospiran" RELATED [ChEBI:] synonym: "C15H28" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC2(C1)C(C)CCCC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2426840 "Beilstein Registry Number" is_a: CHEBI:35189 is_a: CHEBI:35662 [Term] id: CHEBI:36756 name: farnesane synonym: "2,6,10-trimethyldodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Farnesan" RELATED [NIST Chemistry WebBook:] synonym: "farnesane" EXACT [NIST Chemistry WebBook:] synonym: "C15H32" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:1719672 "Beilstein Registry Number" xref: ChemIDplus:3891-98-3 "CAS Registry Number" xref: NIST Chemistry WebBook:3891-98-3 "CAS Registry Number" is_a: CHEBI:35189 is_a: CHEBI:18310 [Term] id: CHEBI:39237 name: farnesene synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:39236 name: alpha-farnesene synonym: "2,6,10-trimethyldodeca-2,6,9,11-tetraene" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyl-1,3,6,10-dodecatetraene" RELATED [ChemIDplus:] synonym: "3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC([H])=C(C)C=C)=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3" RELATED InChI [ChEBI:] xref: Beilstein:1702194 "Beilstein Registry Number" xref: ChemIDplus:502-61-4 "CAS Registry Number" is_a: CHEBI:39237 [Term] id: CHEBI:10280 name: (E,E)-alpha-farnesene synonym: "(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-alpha-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+" RELATED InChI [ChEBI:] xref: Beilstein:1840984 "Beilstein Registry Number" xref: KEGG COMPOUND:502-61-4 "CAS Registry Number" xref: NIST Chemistry WebBook:502-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C09665 "KEGG COMPOUND" is_a: CHEBI:39236 [Term] id: CHEBI:39238 name: (Z,E)-alpha-farnesene synonym: "(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+" RELATED InChI [ChEBI:] xref: Beilstein:1840983 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39239 name: (Z,Z)-alpha-farnesene synonym: "(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C/C\\C=C(\\C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-" RELATED InChI [ChEBI:] xref: Beilstein:2204279 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39240 name: (E,Z)-alpha-farnesene synonym: "(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C/C\\C=C(/C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-" RELATED InChI [ChEBI:] xref: Beilstein:1840982 "Beilstein Registry Number" is_a: CHEBI:39236 [Term] id: CHEBI:39241 name: beta-farnesene synonym: "7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(=C)C=C)=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3" RELATED InChI [ChEBI:] xref: Beilstein:1750952 "Beilstein Registry Number" is_a: CHEBI:39237 [Term] id: CHEBI:10418 name: trans-beta-farnesene synonym: "(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" RELATED [ChemIDplus:] synonym: "(E)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-trans-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "beta-Farnesene" RELATED [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+" RELATED InChI [ChEBI:] xref: Beilstein:1721510 "Beilstein Registry Number" xref: ChemIDplus:18794-84-8 "CAS Registry Number" xref: KEGG COMPOUND:18794-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:18794-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C09666 "KEGG COMPOUND" is_a: CHEBI:39241 [Term] id: CHEBI:39242 name: cis-beta-farnesene synonym: "(6Z)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" RELATED [NIST Chemistry WebBook:] synonym: "(6Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-beta-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-(Z)-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "beta-cis-farnesene" RELATED [NIST Chemistry WebBook:] synonym: "cis-beta-farnesene" EXACT [NIST Chemistry WebBook:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C/CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-" RELATED InChI [ChEBI:] xref: Beilstein:1840985 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28973-97-9 "CAS Registry Number" is_a: CHEBI:39241 [Term] id: CHEBI:48417 name: isolongifolane synonym: "(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12?,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2428106 "Beilstein Registry Number" is_a: CHEBI:35189 [Term] id: CHEBI:49206 name: (1xi,4xi,5xi)-guaia-6,9-diene synonym: "(1xi,4xi,5xi)-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1CCC2C1C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3" RELATED InChI [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49204 name: (+)-guaia-6,9-diene synonym: "(1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "(1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2716394 "Beilstein Registry Number" is_a: CHEBI:49206 relationship: is_enantiomer_of CHEBI:49207 [Term] id: CHEBI:49207 name: (-)-guaia-6,9-diene synonym: "(1R,3aS,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" RELATED [IUPAC:] synonym: "1beta,4betaH,5beta-guaia-6,9-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5499307 "Beilstein Registry Number" is_a: CHEBI:49206 relationship: is_enantiomer_of CHEBI:49204 [Term] id: CHEBI:49209 name: himachalene synonym: "himachalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49210 name: beta-himachalene synonym: "(6xi)-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2501577 "Beilstein Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49208 name: (R)-beta-himachalene synonym: "(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "(4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "beta-himachalene" RELATED [NIST Chemistry WebBook:] synonym: "himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1461-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1461-03-6 "CAS Registry Number" xref: Beilstein:1938542 "Beilstein Registry Number" is_a: CHEBI:49210 relationship: is_enantiomer_of CHEBI:49213 [Term] id: CHEBI:49213 name: (S)-beta-himachalene synonym: "(4aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-1(11),4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2554926 "Beilstein Registry Number" xref: Beilstein:5731914 "Beilstein Registry Number" is_a: CHEBI:49210 relationship: is_enantiomer_of CHEBI:49208 [Term] id: CHEBI:49214 name: alpha-himachalene synonym: "3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(=C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2208801 "Beilstein Registry Number" xref: ChemIDplus:3853-83-6 "CAS Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49216 name: cis-alpha-himachalene synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "rel-(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:49214 [Term] id: CHEBI:49218 name: (1R,6S)-alpha-himachalene synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1944780 "Beilstein Registry Number" is_a: CHEBI:49216 relationship: is_enantiomer_of CHEBI:49219 [Term] id: CHEBI:49219 name: (1S,6R)-alpha-himachalene synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2555875 "Beilstein Registry Number" xref: Beilstein:5733419 "Beilstein Registry Number" is_a: CHEBI:49216 relationship: is_enantiomer_of CHEBI:49218 [Term] id: CHEBI:49217 name: trans-alpha-himachalene synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "rel-(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6792093 "Beilstein Registry Number" is_a: CHEBI:49214 [Term] id: CHEBI:49220 name: (1R,6R)-alpha-himachalene synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:9054101 "Beilstein Registry Number" is_a: CHEBI:49217 relationship: is_enantiomer_of CHEBI:49221 [Term] id: CHEBI:49221 name: (1S,6S)-alpha-himachalene synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" RELATED [IUPAC:] synonym: "(4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-himachal-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3048070 "Beilstein Registry Number" is_a: CHEBI:49217 relationship: is_enantiomer_of CHEBI:49220 [Term] id: CHEBI:49224 name: gamma-himachalene synonym: "3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC1=CC2C(CC1)C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:4381612 "Beilstein Registry Number" is_a: CHEBI:49209 [Term] id: CHEBI:49225 name: cis-gamma-himachalene synonym: "rel-(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] is_a: CHEBI:49224 [Term] id: CHEBI:49228 name: (1R,6S)-gamma-himachalene synonym: "(4aS,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2437579 "Beilstein Registry Number" is_a: CHEBI:49225 relationship: is_enantiomer_of CHEBI:49229 [Term] id: CHEBI:49229 name: (1S,6R)-gamma-himachalene synonym: "(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta,6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1938667 "Beilstein Registry Number" is_a: CHEBI:49225 relationship: is_enantiomer_of CHEBI:49228 [Term] id: CHEBI:49226 name: trans-gamma-himachalene synonym: "rel-(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6775337 "Beilstein Registry Number" is_a: CHEBI:49224 [Term] id: CHEBI:49227 name: (1S,6S)-gamma-himachalene synonym: "(4aS,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "1beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3046930 "Beilstein Registry Number" is_a: CHEBI:49226 relationship: is_enantiomer_of CHEBI:49230 [Term] id: CHEBI:49230 name: (1R,6R)-gamma-himachalene synonym: "(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "6beta-himachal-4,10-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:49226 relationship: is_enantiomer_of CHEBI:49227 [Term] id: CHEBI:49231 name: sibirene synonym: "(5xi,10xi)-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2C(=C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3" RELATED InChI [ChEBI:] is_a: CHEBI:35189 [Term] id: CHEBI:49232 name: 5alpha,10beta-sibirene synonym: "(4aR,8aS)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aS)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3046425 "Beilstein Registry Number" is_a: CHEBI:49231 relationship: is_enantiomer_of CHEBI:49233 [Term] id: CHEBI:49233 name: 5beta,10alpha-sibirene synonym: "(4aS,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "5beta,10alpha-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5730636 "Beilstein Registry Number" is_a: CHEBI:49231 relationship: is_enantiomer_of CHEBI:49232 [Term] id: CHEBI:49234 name: 5beta,10beta-sibirene synonym: "(4aR,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene" RELATED [IUPAC:] synonym: "5beta-eudesma-4(14),6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5730635 "Beilstein Registry Number" is_a: CHEBI:49231 [Term] id: CHEBI:49272 name: selinene is_a: CHEBI:35189 [Term] id: CHEBI:49271 name: (5xi,7xi,10xi)-eudesma-4(14),11-diene synonym: "(5xi,7xi,10xi)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC2(C)CCCC(=C)C2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19069-44-4 "CAS Registry Number" xref: Beilstein:2044559 "Beilstein Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:49276 name: beta-selinene synonym: "beta-Selinen" RELATED [ChEBI:] synonym: "rel-(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] xref: Beilstein:6767546 "Beilstein Registry Number" is_a: CHEBI:49271 [Term] id: CHEBI:49274 name: (-)-beta-selinene synonym: "(4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "(5beta,7alpha,10alpha)-eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3082013 "Beilstein Registry Number" xref: Beilstein:4970262 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:10443 is_a: CHEBI:49276 [Term] id: CHEBI:10443 name: (+)-beta-selinene synonym: "(+)-beta-selinene" EXACT [NIST Chemistry WebBook:] synonym: "(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" RELATED [IUPAC:] synonym: "beta-eudesmene" RELATED [NIST Chemistry WebBook:] synonym: "[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Selinene" RELATED [KEGG COMPOUND:] synonym: "eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:17066-67-0 "CAS Registry Number" xref: KEGG COMPOUND:17066-67-0 "CAS Registry Number" xref: NIST Chemistry WebBook:17066-67-0 "CAS Registry Number" xref: Beilstein:2044561 "Beilstein Registry Number" xref: Beilstein:4664142 "Beilstein Registry Number" xref: KEGG COMPOUND:C09723 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:49274 is_a: CHEBI:49276 [Term] id: CHEBI:49278 name: delta-selinene synonym: "(10xi)-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "delta-Selinen" RELATED [ChEBI:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCCC2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1939284 "Beilstein Registry Number" xref: NIST Chemistry WebBook:28624-23-9 "CAS Registry Number" is_a: CHEBI:49272 [Term] id: CHEBI:49279 name: (+)-delta-selinene synonym: "(8aR)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "(8aR)-6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene" RELATED [IUPAC:] synonym: "eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2326947 "Beilstein Registry Number" xref: Beilstein:4382340 "Beilstein Registry Number" is_a: CHEBI:49278 relationship: is_enantiomer_of CHEBI:49280 [Term] id: CHEBI:49280 name: (-)-delta-selinene synonym: "(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "10alpha-eudesma-4,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2437926 "Beilstein Registry Number" xref: Beilstein:5249527 "Beilstein Registry Number" is_a: CHEBI:49278 relationship: is_enantiomer_of CHEBI:49279 [Term] id: CHEBI:6530 name: longifolene synonym: "4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "Longifolene" EXACT [KEGG COMPOUND:] synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)CCCC2(C)C3CCC(C13)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2044262 "Beilstein Registry Number" xref: KEGG COMPOUND:475-20-7 "CAS Registry Number" xref: KEGG COMPOUND:C09699 "KEGG COMPOUND" is_a: CHEBI:35189 [Term] id: CHEBI:49282 name: (+)-longifolene synonym: "(+)-Longifolen" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "d-longifolene" RELATED [ChemIDplus:] synonym: "Junipen" RELATED [ChemIDplus:] synonym: "Kuromatsuen" RELATED [ChemIDplus:] synonym: "Longifolen" RELATED [ChemIDplus:] synonym: "[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" RELATED [NIST Chemistry WebBook:] synonym: "junipene" RELATED [ChemIDplus:] synonym: "kuromatsuene" RELATED [ChemIDplus:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2044263 "Beilstein Registry Number" xref: Beilstein:4663756 "Beilstein Registry Number" xref: ChemIDplus:475-20-7 "CAS Registry Number" xref: NIST Chemistry WebBook:475-20-7 "CAS Registry Number" is_a: CHEBI:6530 relationship: is_enantiomer_of CHEBI:49286 [Term] id: CHEBI:49286 name: (-)-longifolene synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene" RELATED [IUPAC:] synonym: "(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5731712 "Beilstein Registry Number" xref: Beilstein:6592929 "Beilstein Registry Number" is_a: CHEBI:6530 relationship: is_enantiomer_of CHEBI:49282 [Term] id: CHEBI:35190 name: diterpenes def: "C20 terpenes." [] synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:36472 name: beyerane synonym: "beyerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2043841 "Beilstein Registry Number" xref: Beilstein:4380838 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36471 name: atisane synonym: "atisane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36539 name: kaurane synonym: "kaurane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6791834 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36540 [Term] id: CHEBI:36540 name: ent-kaurane synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2043842 "Beilstein Registry Number" is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36539 [Term] id: CHEBI:15415 name: ent-kaurene alt_id: CHEBI:10551 alt_id: CHEBI:23920 alt_id: CHEBI:10788 alt_id: CHEBI:12817 synonym: "ent-kaur-16-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-Kaur-16-ene" RELATED [KEGG COMPOUND:] synonym: "ent-Kaurene" EXACT [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06090 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36540 [Term] id: CHEBI:36547 name: pimarane synonym: "pimarane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2206363 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:35673 name: abietane synonym: "abietane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2500550 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:50072 name: abietadiene relationship: has_parent_hydride CHEBI:35673 [Term] id: CHEBI:30232 name: abieta-7,13-diene alt_id: CHEBI:10771 alt_id: CHEBI:29508 synonym: "(4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene" RELATED [ChEBI:] synonym: "(-)-abietadiene" RELATED [IntEnz:] synonym: "abieta-7,13-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Abietadiene" RELATED [KEGG COMPOUND:] synonym: "Abietadiene" RELATED [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]3([H])C(C)(C)CCC[C@]23C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2504776 "Beilstein Registry Number" xref: KEGG COMPOUND:35241-40-8 "CAS Registry Number" xref: KEGG COMPOUND:C11878 "KEGG COMPOUND" is_a: CHEBI:50072 [Term] id: CHEBI:29509 name: abietal synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:30232 [Term] id: CHEBI:29510 name: abietol synonym: "Abietinol" RELATED [KEGG COMPOUND:] synonym: "Abietol" EXACT [KEGG COMPOUND:] synonym: "abieta-7,13-dien-18-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "abietyl alcohol" RELATED [ChemIDplus:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(=CC1=CC[C@@]3([H])[C@](C)(CO)CCC[C@]23C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2129532 "Beilstein Registry Number" xref: ChemIDplus:666-84-2 "CAS Registry Number" xref: KEGG COMPOUND:C11882 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30232 [Term] id: CHEBI:29616 name: abieta-8(14),12-diene synonym: "Levopimaradiene" RELATED [KEGG COMPOUND:] synonym: "abieta-8(14),12-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(C=C1CC[C@@]3([H])C(C)(C)CCC[C@]23C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:122712-77-0 "CAS Registry Number" xref: Beilstein:3131200 "Beilstein Registry Number" xref: KEGG COMPOUND:C11879 "KEGG COMPOUND" is_a: CHEBI:50072 [Term] id: CHEBI:36614 name: grayanotoxane synonym: "grayanotoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@@H]2C)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:5542 name: grayanotoxin I synonym: "(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate" RELATED [ChemIDplus:] synonym: "Grayanotoxin I" EXACT [KEGG COMPOUND:] synonym: "C22H36O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2065643 "Beilstein Registry Number" xref: ChemIDplus:4720-09-6 "CAS Registry Number" xref: KEGG COMPOUND:4720-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C09103 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36614 [Term] id: CHEBI:36505 name: labdane synonym: "labdane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H38" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)[C@H](CC[C@H](C)CC)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6774712 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:35708 name: rosane synonym: "rosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:36064 name: taxane synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus:] synonym: "taxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1605-68-1 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35190 [Term] id: CHEBI:30037 name: taxa-4,11-diene alt_id: CHEBI:29686 alt_id: CHEBI:15205 synonym: "taxa-4,11-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxa-4(5),11(12)-diene" RELATED [KEGG COMPOUND:] synonym: "Taxa-4,11-diene" EXACT [KEGG COMPOUND:] synonym: "taxa-4,11-diene" EXACT [IntEnz:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:163594-75-0 "CAS Registry Number" xref: KEGG COMPOUND:C11894 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36064 [Term] id: CHEBI:36765 name: gibberellane is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36766 [Term] id: CHEBI:36766 name: ent-gibberellane is_a: CHEBI:35190 relationship: is_enantiomer_of CHEBI:36765 [Term] id: CHEBI:36768 name: casbane is_a: CHEBI:35190 [Term] id: CHEBI:17695 name: casbene alt_id: CHEBI:23049 alt_id: CHEBI:13949 alt_id: CHEBI:3444 synonym: "(2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "casbene" EXACT [IntEnz:] synonym: "Casbene" EXACT [KEGG COMPOUND:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C1=C/CC\\C(C)=C\\C2C(CC\\C(C)=C\\CC1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:24286-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C01414 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36768 [Term] id: CHEBI:37526 name: tigliane synonym: "(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tiglian" RELATED [ChEBI:] synonym: "tigliane" EXACT [ChEBI:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](C)C[C@@]1([H])[C@@]3([H])[C@H](C)C[C@]4([H])[C@]([H])([C@]3([H])C[C@@H](C)C2)C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:67707-87-3 "CAS Registry Number" is_a: CHEBI:35190 is_a: CHEBI:35662 [Term] id: CHEBI:8116 name: phorbol synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on" RELATED [ChemIDplus:] synonym: "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one" RELATED [ChEBI:] synonym: "Phorbol" EXACT [KEGG COMPOUND:] synonym: "C20H28O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]4(O)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:17673-25-5 "CAS Registry Number" xref: KEGG COMPOUND:17673-25-5 "CAS Registry Number" xref: Beilstein:2341335 "Beilstein Registry Number" xref: KEGG COMPOUND:C09155 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37526 [Term] id: CHEBI:37532 name: phorbol esters def: "Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C." [] synonym: "phorbol ester" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:8116 [Term] id: CHEBI:37537 name: phorbol 13-acetate 12-myristate alt_id: CHEBI:746 alt_id: CHEBI:745 synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-O-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "12-Tetradecanoylphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "PMA" RELATED [ChemIDplus:] synonym: "Phorbol 12-myristate 13-acetate" RELATED [KEGG COMPOUND:] synonym: "phorbol 12-tetradecanoate 13-acetate" RELATED [ChemIDplus:] synonym: "phorbol-12-myristate-13-acetate" RELATED [ChEBI:] synonym: "tetradecanoylphorbol acetate" RELATED [ChemIDplus:] synonym: "C36H56O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@]4(OC(C)=O)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:16561-29-8 "CAS Registry Number" xref: KEGG COMPOUND:16561-29-8 "CAS Registry Number" xref: ChemIDplus:2407201 "Beilstein Registry Number" xref: KEGG COMPOUND:C05151 "KEGG COMPOUND" is_a: CHEBI:37532 [Term] id: CHEBI:45127 name: phorbol 13-acetate alt_id: CHEBI:45121 alt_id: CHEBI:37538 synonym: "13-ACETYLPHORBOL" RELATED [MSDchem:] synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbol 13-monoacetate" RELATED [ChemIDplus:] synonym: "phorbol-13-acetate" RELATED [ChemIDplus:] synonym: "C22H30O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]4(OC(C)=O)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:PRB "MSDchem" xref: Beilstein:2342543 "Beilstein Registry Number" xref: ChemIDplus:32752-29-7 "CAS Registry Number" is_a: CHEBI:37532 [Term] id: CHEBI:4660 name: 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) synonym: "(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate" RELATED [KEGG COMPOUND:] synonym: "12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)" RELATED [ChemIDplus:] synonym: "Diterpenoid EF-D" RELATED [KEGG COMPOUND:] synonym: "C27H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]4(OC(=O)C(C)CC)[C@@]2([H])C4(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14u,16-,19+,20-,21-,25-,26+,27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25090-73-7 "CAS Registry Number" xref: KEGG COMPOUND:25090-73-7 "CAS Registry Number" xref: Beilstein:2685829 "Beilstein Registry Number" xref: KEGG COMPOUND:C09086 "KEGG COMPOUND" is_a: CHEBI:37532 [Term] id: CHEBI:744 name: 16-hydroxyphorbol 13-decanoate 12-palmitate synonym: "[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]4(OC(C)=O)[C@@]2([H])[C@@]4(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37532 [Term] id: CHEBI:743 name: pedilstatin synonym: "(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate" RELATED [KEGG COMPOUND:] synonym: "4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate" RELATED [ChEBI:] synonym: "C30H40O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:70028-76-1 "CAS Registry Number" xref: Beilstein:9307428 "Beilstein Registry Number" xref: KEGG COMPOUND:C09143 "KEGG COMPOUND" is_a: CHEBI:37532 [Term] id: CHEBI:4941 name: 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate synonym: "[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37532 [Term] id: CHEBI:48937 name: phytane synonym: "2,6,10,14-tetramethylhexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytan" RELATED [NIST Chemistry WebBook:] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CCCC(C)CCCC(C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3" RELATED InChI [ChEBI:] xref: Beilstein:1744639 "Beilstein Registry Number" xref: NIST Chemistry WebBook:638-36-8 "CAS Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50060 name: ent-cassa-12,15-diene synonym: "5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene" RELATED [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:9644185 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50062 name: pimaradiene is_a: CHEBI:35190 [Term] id: CHEBI:50063 name: ent-pimara-8(14),15-diene synonym: "5beta,9beta,10alpha,13alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]3([H])C(C)(C)CCC[C@@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3092745 "Beilstein Registry Number" xref: Beilstein:4678476 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50064 name: ent-pimara-9(11),15-diene synonym: "5beta,10alpha,13alpha-pimara-9(11),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6568574 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50061 name: ent-sandaracopimara-8(14),15-diene synonym: "5beta,9beta,10alpha-pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-sandaracopimaradiene" RELATED [ChEBI:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]3([H])C(C)(C)CCC[C@@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6568578 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:8210 name: pimara-8(14),15-diene synonym: "8(14),15-sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] synonym: "Pimaradiene" RELATED [KEGG COMPOUND:] synonym: "[4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "sandaracopimara-8(14),15-diene" RELATED [NIST Chemistry WebBook:] synonym: "sandaracopimaradiene" RELATED [NIST Chemistry WebBook:] synonym: "C20H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]3([H])C(C)(C)CCC[C@]23C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1686-56-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1686-61-9 "CAS Registry Number" xref: Beilstein:2213371 "Beilstein Registry Number" xref: KEGG COMPOUND:C06086 "KEGG COMPOUND" is_a: CHEBI:50062 [Term] id: CHEBI:50067 name: 9beta-pimara-7,15-diene synonym: "9beta-pimara-7,15-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@](C)(CC1=CC[C@@]3([H])C(C)(C)CCC[C@]23C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5478820 "Beilstein Registry Number" is_a: CHEBI:50062 [Term] id: CHEBI:50068 name: stemod-13(17)-ene synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" RELATED [IUPAC:] synonym: "(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]14CCC(=C)[C@@H](C2)C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:10812290 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50069 name: stemar-13-ene synonym: "(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]14CC[C@H](C4)C(C)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5334696 "Beilstein Registry Number" is_a: CHEBI:35190 [Term] id: CHEBI:50302 name: terpentetriene synonym: "(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H32" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35190 [Term] id: CHEBI:35192 name: sesterterpenes def: "C25 terpenes." [] synonym: "sesterterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:36552 name: ophiobolane synonym: "ophiobolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H46" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]3(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]3([H])CC[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2967257 "Beilstein Registry Number" is_a: CHEBI:35192 is_a: CHEBI:35662 [Term] id: CHEBI:7777 name: ophiobolin A synonym: "(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al" RELATED [ChemIDplus:] synonym: "(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al" EXACT IUPAC_NAME [IUPAC:] synonym: "Ophiobolin A" EXACT [KEGG COMPOUND:] synonym: "cochliobolin" RELATED [ChemIDplus:] synonym: "cochliobolin A" RELATED [ChemIDplus:] synonym: "ophiobolin" RELATED [ChemIDplus:] synonym: "C25H36O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)C(C=O)=CC[C@@]23[H])O1)\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4611-05-6 "CAS Registry Number" xref: KEGG COMPOUND:4611-05-6 "CAS Registry Number" xref: Beilstein:48792 "Beilstein Registry Number" xref: KEGG COMPOUND:C09145 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36552 [Term] id: CHEBI:35191 name: triterpenes def: "C30 terpenes." [] synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:36488 name: dammarane synonym: "dammarane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]23C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2530192 "Beilstein Registry Number" xref: ChemIDplus:545-22-2 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36473 name: gammacerane synonym: "gammacerane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2562711 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36482 name: hopane synonym: "A'-neogammacerane" RELATED [ChemIDplus:] synonym: "hopane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2217001 "Beilstein Registry Number" xref: ChemIDplus:471-62-5 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:4648 name: hop-22(29)-ene synonym: "22(29)-Hopene" RELATED [KEGG COMPOUND:] synonym: "A'-neogammacer-22(29)-ene" RELATED [ChemIDplus:] synonym: "Diploptene" RELATED [KEGG COMPOUND:] synonym: "Hop-22(29)-ene" EXACT [KEGG COMPOUND:] synonym: "hop-22(29)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "hop-22(29)-ene" EXACT [IntEnz:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1615-91-4 "CAS Registry Number" xref: KEGG COMPOUND:1615-91-4 "CAS Registry Number" xref: Beilstein:2419865 "Beilstein Registry Number" xref: KEGG COMPOUND:C06310 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36482 [Term] id: CHEBI:20265 name: lanostane synonym: "(5alpha)-4,4,14-trimethylcholestane" RELATED [NIST Chemistry WebBook:] synonym: "4,4,14-trimethylcholestane" RELATED [ChemIDplus:] synonym: "[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "lanostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3137145 "Beilstein Registry Number" xref: ChemIDplus:474-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:474-20-4 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:37778 name: cycloartane synonym: "4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane" RELATED [JCBN:] synonym: "9,19-Cyclolanostane" RELATED [ChemIDplus:] synonym: "9beta,19-cyclolanostane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloorthane" RELATED [ChemIDplus:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]45C[C@@]35CC[C@]12C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3207210 "Beilstein Registry Number" xref: Beilstein:3207211 "Beilstein Registry Number" xref: ChemIDplus:511-64-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:20265 [Term] id: CHEBI:36485 name: lupane synonym: "lupane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]5(C)CC[C@@H](C(C)C)[C@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2562721 "Beilstein Registry Number" xref: ChemIDplus:464-99-3 "CAS Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36481 name: oleanane synonym: "oleanane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]5(C)CCC(C)(C)C[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3140799 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:36483 name: protostane synonym: "protostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H54" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@]23C)[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:35711 name: ursane synonym: "ursane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H52" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]5(C)CC[C@@H](C)[C@H](C)[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3207208 "Beilstein Registry Number" is_a: CHEBI:35662 is_a: CHEBI:35191 [Term] id: CHEBI:15440 name: squalene alt_id: CHEBI:26746 alt_id: CHEBI:10795 alt_id: CHEBI:9245 alt_id: CHEBI:15104 alt_id: CHEBI:10843 synonym: "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" RELATED [NIST Chemistry WebBook:] synonym: "Spinacene" RELATED [KEGG COMPOUND:] synonym: "Squalene" EXACT [KEGG COMPOUND:] synonym: "Supraene" RELATED [KEGG COMPOUND:] synonym: "C30H50" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+" RELATED InChI [ChEBI:] xref: ChemIDplus:111-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:111-02-4 "CAS Registry Number" xref: Beilstein:1728920 "Beilstein Registry Number" xref: KEGG COMPOUND:111-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C00751 "KEGG COMPOUND" is_a: CHEBI:35191 [Term] id: CHEBI:35193 name: tetraterpenes def: "C40 terpenes." [] synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35186 [Term] id: CHEBI:23042 name: carotenes def: "Hydrocarbon carotenoids." [] synonym: "carotene" RELATED [ChEBI:] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35193 [Term] id: CHEBI:35162 name: acyclic carotenes synonym: "acyclic carotene" RELATED [ChEBI:] is_a: CHEBI:23042 [Term] id: CHEBI:15948 name: lycopene alt_id: CHEBI:43789 alt_id: CHEBI:6596 alt_id: CHEBI:26367 alt_id: CHEBI:14541 synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI:] synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-lycopene" RELATED [ChemIDplus:] synonym: "LYCOPENE" EXACT [MSDchem:] synonym: "Lycopene" EXACT [KEGG COMPOUND:] synonym: "lycopene" EXACT [IntEnz:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1730097 "Beilstein Registry Number" xref: ChemIDplus:502-65-8 "CAS Registry Number" xref: COMe:MOL000048 "COMe" xref: MSDchem:LYC "MSDchem" xref: KEGG COMPOUND:502-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C05432 "KEGG COMPOUND" is_a: CHEBI:35162 [Term] id: CHEBI:16833 name: neurosporene alt_id: CHEBI:25511 alt_id: CHEBI:7541 alt_id: CHEBI:14643 synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene" RELATED [ChEBI:] synonym: "7,8-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "Neurosporene" EXACT [KEGG COMPOUND:] synonym: "neurosporene" EXACT [IntEnz:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: ChemIDplus:502-64-7 "CAS Registry Number" xref: KEGG COMPOUND:C05431 "KEGG COMPOUND" is_a: CHEBI:35162 [Term] id: CHEBI:26119 name: phytoene synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H64" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3" RELATED InChI [ChEBI:] is_a: CHEBI:35162 [Term] id: CHEBI:27787 name: 15-cis-phytoene alt_id: CHEBI:23312 alt_id: CHEBI:10486 synonym: "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-phytoene" RELATED [LIPID MAPS:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1717506 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070255 "LIPID MAPS instance" xref: KEGG COMPOUND:C05421 "KEGG COMPOUND" is_a: CHEBI:26119 [Term] id: CHEBI:8191 name: all-trans-phytoene synonym: "(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" RELATED [IUPAC:] synonym: "7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytoene" RELATED [KEGG COMPOUND:] synonym: "C40H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1845455 "Beilstein Registry Number" xref: ChemIDplus:540-04-5 "CAS Registry Number" xref: KEGG COMPOUND:C05413 "KEGG COMPOUND" is_a: CHEBI:26119 [Term] id: CHEBI:27362 name: zeta-carotene synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3" RELATED InChI [ChEBI:] xref: ChEBI:C05430 "KEGG COMPOUND" is_a: CHEBI:35162 [Term] id: CHEBI:28068 name: all-trans-zeta-carotene alt_id: CHEBI:10737 synonym: "(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "zeta-Carotene" RELATED [KEGG COMPOUND:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1717390 "Beilstein Registry Number" xref: KEGG COMPOUND:C05430 "KEGG COMPOUND" is_a: CHEBI:27362 [Term] id: CHEBI:48710 name: 15-cis-zeta-carotene synonym: "(6E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:2422356 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070085 "LIPID MAPS instance" is_a: CHEBI:27362 [Term] id: CHEBI:48716 name: 9,9'-di-cis-zeta-carotene synonym: "(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "9,9'-di-cis-zeta-carotene" EXACT [ChEBI:] synonym: "9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] xref: Beilstein:2341030 "Beilstein Registry Number" xref: ChemIDplus:72746-33-9 "CAS Registry Number" xref: KEGG COMPOUND:C15857 "KEGG COMPOUND" is_a: CHEBI:27362 [Term] id: CHEBI:48717 name: 9,9',15-tri-cis-zeta-carotene synonym: "(6E,10Z,12E,14E,16Z,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene" RELATED [IUPAC:] synonym: "9,15,9'-tri-cis-zeta-carotene" RELATED [ChEBI:] synonym: "9-cis,9'-cis,15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H60" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-" RELATED InChI [ChEBI:] is_a: CHEBI:27362 [Term] id: CHEBI:26120 name: phytofluene synonym: "2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3" RELATED InChI [ChEBI:] xref: Beilstein:1730153 "Beilstein Registry Number" is_a: CHEBI:35162 [Term] id: CHEBI:35165 name: 15-cis-phytofluene synonym: "(12E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "15-cis-7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "phytofluene" RELATED [IUPAC:] synonym: "C40H62" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1730154 "Beilstein Registry Number" xref: LIPID MAPS:LMPR01070084 "LIPID MAPS instance" is_a: CHEBI:26120 [Term] id: CHEBI:28129 name: all-trans-phytofluene alt_id: CHEBI:8192 synonym: "(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene" RELATED [IUPAC:] synonym: "7,7',8,8',11,12-hexahydro-psi,psi-carotene" RELATED [ChemIDplus:] synonym: "7,8,11,12,7',8'-hexahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytofluene" RELATED [KEGG COMPOUND:] synonym: "C40H62" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" RELATED InChI [ChEBI:] xref: Beilstein:1730155 "Beilstein Registry Number" xref: ChemIDplus:540-05-6 "CAS Registry Number" xref: KEGG COMPOUND:C05414 "KEGG COMPOUND" is_a: CHEBI:26120 [Term] id: CHEBI:35163 name: cyclic carotenes synonym: "cyclic carotene" RELATED [ChEBI:] is_a: CHEBI:23042 [Term] id: CHEBI:28425 name: alpha-carotene alt_id: CHEBI:10215 alt_id: CHEBI:22447 synonym: "beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "all-trans-alpha-carotene" RELATED [ChemIDplus:] synonym: "alpha-Carotene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)/C=C/C=C(C)/C=C/C2C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] xref: Beilstein:2067408 "Beilstein Registry Number" xref: Beilstein:3227599 "Beilstein Registry Number" xref: ChemIDplus:432-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C05433 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:35147 name: (6'R)-beta,epsilon-carotene synonym: "(+)-alpha-carotene" RELATED [ChemIDplus:] synonym: "(6'R)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-carotene (natural)" RELATED [ChemIDplus:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2067409 "Beilstein Registry Number" xref: ChemIDplus:7488-99-5 "CAS Registry Number" is_a: CHEBI:28425 relationship: is_enantiomer_of CHEBI:35148 [Term] id: CHEBI:35148 name: (6'S)-beta,epsilon-carotene synonym: "(6'S)-beta,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)/C=C/C=C(C)/C=C/[C@@H]2C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2682045 "Beilstein Registry Number" is_a: CHEBI:28425 relationship: is_enantiomer_of CHEBI:35147 [Term] id: CHEBI:17579 name: beta-carotene alt_id: CHEBI:22834 alt_id: CHEBI:10355 alt_id: CHEBI:40987 alt_id: CHEBI:12392 synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI:] synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Karotin" RELATED [ChEBI:] synonym: "all-trans-beta-carotene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Carotene" EXACT [KEGG COMPOUND:] synonym: "BETA-CAROTENE" EXACT [MSDchem:] synonym: "beta-carotene" EXACT [IntEnz:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)C(C)(C)CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] xref: Beilstein:1917416 "Beilstein Registry Number" xref: ChemIDplus:7235-40-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7235-40-7 "CAS Registry Number" xref: LIPID MAPS:LMPR01070001 "LIPID MAPS instance" xref: COMe:MOL000093 "COMe" xref: KEGG COMPOUND:7235-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C02094 "KEGG COMPOUND" xref: MSDchem:BCR "MSDchem" is_a: CHEBI:35163 is_a: CHEBI:22586 [Term] id: CHEBI:27740 name: gamma-carotene alt_id: CHEBI:24189 alt_id: CHEBI:10560 synonym: "beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Carotene" EXACT [KEGG COMPOUND:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] xref: Beilstein:2066713 "Beilstein Registry Number" xref: ChemIDplus:472-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C05435 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:27705 name: delta-carotene alt_id: CHEBI:23606 alt_id: CHEBI:10538 synonym: "epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] xref: Beilstein:1896231 "Beilstein Registry Number" xref: ChemIDplus:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:472-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C08586 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:35063 name: alpha-zeacarotene synonym: "7',8'-dihydro-epsilon,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] xref: Beilstein:2512967 "Beilstein Registry Number" xref: KEGG COMPOUND:50657-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C14146 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:27533 name: beta-zeacarotene alt_id: CHEBI:10449 alt_id: CHEBI:22856 synonym: "7',8'-dihydro-beta,psi-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Zeacarotene" EXACT [KEGG COMPOUND:] synonym: "C40H58" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+" RELATED InChI [ChEBI:] xref: Beilstein:2571810 "Beilstein Registry Number" xref: KEGG COMPOUND:C05434 "KEGG COMPOUND" is_a: CHEBI:35163 [Term] id: CHEBI:32549 name: epsilon-carotene synonym: "epsilon,epsilon-carotene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H56" RELATED FORMULA [ChEBI:] synonym: "CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C)\\C=C\\C=C(C)\\C=C\\C2C(C)=CCCC2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" RELATED InChI [ChEBI:] xref: Beilstein:2067410 "Beilstein Registry Number" is_a: CHEBI:35163 [Term] id: CHEBI:24026 name: fatty alcohols synonym: "Fettalkohol" RELATED [ChEBI:] synonym: "Fettalkohole" RELATED [ChEBI:] synonym: "alcool gras" RELATED [ChEBI:] synonym: "fatty alcohol" RELATED [ChEBI:] synonym: "fatty alcohols" EXACT [LIPID MAPS:] xref: LIPID MAPS:LMFA05 "LIPID MAPS class" is_a: CHEBI:30879 is_a: CHEBI:18059 [Term] id: CHEBI:28903 name: decan-1-ol alt_id: CHEBI:10605 alt_id: CHEBI:23569 alt_id: CHEBI:41909 synonym: "n-decan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "n-decyl alcohol" RELATED [ChemIDplus:] synonym: "capric alcohol" RELATED [NIST Chemistry WebBook:] synonym: "caprinic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "decan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "nonylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "1-Decanol" RELATED [KEGG COMPOUND:] synonym: "n-Decanol" RELATED [KEGG COMPOUND:] synonym: "C10H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-30-1 "CAS Registry Number" xref: NIST Chemistry WebBook:112-30-1 "CAS Registry Number" xref: Beilstein:1735221 "Beilstein Registry Number" xref: Gmelin:218613 "Gmelin Registry Number" xref: KEGG COMPOUND:112-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C01633 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:28878 name: dodecan-1-ol alt_id: CHEBI:23861 alt_id: CHEBI:39605 alt_id: CHEBI:4678 synonym: "1-Hydroxydodecane" RELATED [ChemIDplus:] synonym: "Lauroyl alcohol" RELATED [ChemIDplus:] synonym: "Undecyl carbinol" RELATED [ChemIDplus:] synonym: "dodecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Dodecan-1-ol" RELATED [ChemIDplus:] synonym: "n-Lauryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-Dodecanol" RELATED [KEGG COMPOUND:] synonym: "Dodecyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Dodecylalcohol" RELATED [KEGG COMPOUND:] synonym: "Lauryl alcohol" RELATED [KEGG COMPOUND:] synonym: "C12H26O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-53-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-53-8 "CAS Registry Number" xref: KEGG COMPOUND:112-53-8 "CAS Registry Number" xref: KEGG COMPOUND:C02277 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:28817 is_a: CHEBI:24026 [Term] id: CHEBI:28415 name: hexacosan-1-ol alt_id: CHEBI:24537 alt_id: CHEBI:5694 synonym: "n-hexacosanol" RELATED [NIST Chemistry WebBook:] synonym: "ceryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "cerylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-Hexacosanol" RELATED [KEGG COMPOUND:] synonym: "Hexacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C26H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1783162 "Beilstein Registry Number" xref: ChemIDplus:506-52-5 "CAS Registry Number" xref: NIST Chemistry WebBook:506-52-5 "CAS Registry Number" xref: KEGG COMPOUND:506-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C08381 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:16125 name: hexadecan-1-ol alt_id: CHEBI:45015 alt_id: CHEBI:5696 alt_id: CHEBI:14396 alt_id: CHEBI:24538 synonym: "1-cetanol" RELATED [ChemIDplus:] synonym: "1-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "n-1-hexadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecyl alcohol" RELATED [ChemIDplus:] synonym: "Cetylalkohol" RELATED [ChEBI:] synonym: "cetanol" RELATED [ChemIDplus:] synonym: "hexadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXADECAN-1-OL" EXACT [MSDchem:] synonym: "1-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "16-Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "Cetyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Hexadecanol" RELATED [KEGG COMPOUND:] synonym: "Palmityl alcohol" RELATED [KEGG COMPOUND:] synonym: "hexadecanol" RELATED [IntEnz:] synonym: "C16H34O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:36653-82-4 "CAS Registry Number" xref: NIST Chemistry WebBook:36653-82-4 "CAS Registry Number" xref: MSDchem:PL3 "MSDchem" xref: KEGG COMPOUND:36653-82-4 "CAS Registry Number" xref: KEGG COMPOUND:C00823 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:28243 name: octacosan-1-ol alt_id: CHEBI:25625 alt_id: CHEBI:7721 synonym: "n-octacosanol" RELATED [ChEBI:] synonym: "montanyl alcohol" RELATED [ChemIDplus:] synonym: "octacosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octacosyl alcohol" RELATED [ChemIDplus:] synonym: "1-Octacosanol" RELATED [KEGG COMPOUND:] synonym: "Octacosan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Octacosanol" RELATED [KEGG COMPOUND:] synonym: "C28H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1786879 "Beilstein Registry Number" xref: ChemIDplus:557-61-9 "CAS Registry Number" xref: KEGG COMPOUND:557-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C08387 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:28409 name: triacontan-1-ol alt_id: CHEBI:9663 alt_id: CHEBI:27089 synonym: "n-triacontanol" RELATED [ChEBI:] synonym: "melissyl alcohol" RELATED [ChemIDplus:] synonym: "triacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "triacontyl alcohol" RELATED [ChemIDplus:] synonym: "1-Triacontanol" RELATED [KEGG COMPOUND:] synonym: "Myricyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Triacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C30H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1711965 "Beilstein Registry Number" xref: ChemIDplus:593-50-0 "CAS Registry Number" xref: KEGG COMPOUND:593-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C08392 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:41200 name: bombykol alt_id: CHEBI:37893 alt_id: CHEBI:41197 synonym: "(10E,12Z)-hexadeca-10,12-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,E)-10,12-Hexadecadien-1-ol" RELATED [ChemIDplus:] synonym: "10E,12Z-hexadecadien-1-ol" RELATED [LIPID MAPS:] synonym: "Isobombycol" RELATED [ChemIDplus:] synonym: "hexadeca-10E,12Z-dien-1-ol" RELATED [LIPID MAPS:] synonym: "C16H30O" RELATED FORMULA [ChEBI:] synonym: "CCC/C=C\\C=C\\CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+" RELATED InChI [ChEBI:] xref: ChemIDplus:765-17-3 "CAS Registry Number" xref: LIPID MAPS:LMFA05000007 "LIPID MAPS instance" is_a: CHEBI:26013 is_a: CHEBI:24026 [Term] id: CHEBI:16591 name: undecaprenol alt_id: CHEBI:9862 alt_id: CHEBI:15283 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Undecaprenol" EXACT [KEGG COMPOUND:] synonym: "C55H90O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15575-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01968 "KEGG COMPOUND" is_a: CHEBI:24026 [Term] id: CHEBI:40407 name: 2-octaprenylphenol alt_id: CHEBI:40398 alt_id: CHEBI:1236 synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL" RELATED [MSDchem:] synonym: "2-Octaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H70O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] xref: MSDchem:8PP "MSDchem" xref: KEGG COMPOUND:C05810 "KEGG COMPOUND" is_a: CHEBI:24026 is_a: CHEBI:33853 [Term] id: CHEBI:7611 name: nonacosan-10-ol synonym: "nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1727225 "Beilstein Registry Number" xref: Beilstein:1790020 "Beilstein Registry Number" xref: ChemIDplus:2606-50-0 "CAS Registry Number" xref: KEGG COMPOUND:2606-50-0 "CAS Registry Number" is_a: CHEBI:24026 relationship: has_parent_hydride CHEBI:7613 [Term] id: CHEBI:32947 name: (R)-nonacosan-10-ol synonym: "(10R)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6684819 "Beilstein Registry Number" is_a: CHEBI:7611 relationship: is_enantiomer_of CHEBI:32948 [Term] id: CHEBI:32948 name: (S)-nonacosan-10-ol synonym: "(10S)-nonacosan-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6684820 "Beilstein Registry Number" is_a: CHEBI:7611 relationship: is_enantiomer_of CHEBI:32947 [Term] id: CHEBI:31000 name: docosan-1-ol synonym: "1-docosanol" RELATED [ChemIDplus:] synonym: "n-docosanol" RELATED [ChemIDplus:] synonym: "Abreva" RELATED [ChemIDplus:] synonym: "Tadenan" RELATED [ChemIDplus:] synonym: "behenic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "behenyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "docosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "docosanol" RELATED [ChemIDplus:] synonym: "docosyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C22H46O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1770470 "Beilstein Registry Number" xref: ChemIDplus:30303-65-2 "CAS Registry Number" xref: ChemIDplus:661-19-8 "CAS Registry Number" xref: NIST Chemistry WebBook:661-19-8 "CAS Registry Number" is_a: CHEBI:24026 relationship: has_parent_hydride CHEBI:46050 [Term] id: CHEBI:16670 name: peptides alt_id: CHEBI:14753 alt_id: CHEBI:7990 alt_id: CHEBI:25906 def: "Amides derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid." [] synonym: "peptide" RELATED [IntEnz:] synonym: "Peptide" RELATED [KEGG COMPOUND:] synonym: "peptides" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C00012 "KEGG COMPOUND" is_a: CHEBI:33243 [Term] id: CHEBI:33708 name: amino-acid residues def: "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue." [] synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "amino-acid residues" EXACT [JCBN:] relationship: is_substituent_group_from CHEBI:33709 relationship: is_part_of CHEBI:16670 is_a: CHEBI:33247 [Term] id: CHEBI:33710 name: alpha-amino-acid residues synonym: "alpha-amino-acid residue" RELATED [ChEBI:] is_a: CHEBI:33708 relationship: is_substituent_group_from CHEBI:33704 [Term] id: CHEBI:33700 name: canonical amino-acid residues synonym: "canonical amino-acid residue" RELATED [ChEBI:] synonym: "common amino acid residues" RELATED [ChEBI:] synonym: "standard amino acid residues" RELATED [ChEBI:] synonym: "standard amino-acid residues" RELATED [ChEBI:] relationship: is_part_of CHEBI:16541 is_a: CHEBI:33710 [Term] id: CHEBI:46217 name: L-alanine residue alt_id: CHEBI:46434 alt_id: CHEBI:40686 alt_id: CHEBI:29948 alt_id: CHEBI:46213 synonym: "-Ala-" RELATED [JCBN:] synonym: "L-alanine residue" EXACT [JCBN:] synonym: "L-alanyl" RELATED [ChEBI:] synonym: "A" RELATED [JCBN:] synonym: "ALANINE" RELATED [MSDchem:] synonym: "Ala" RELATED [JCBN:] synonym: "L-alanine" RELATED [RESID:] synonym: "C3H5NO" RELATED FORMULA [RESID:] xref: MSDchem:ALA_LL "MSDchem" xref: RESID:AA0001 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:16977 relationship: is_enantiomer_of CHEBI:29949 is_a: CHEBI:32441 [Term] id: CHEBI:29950 name: L-cysteine residue synonym: "-Cys-" RELATED [JCBN:] synonym: "L-cysteine acid residue" RELATED [JCBN:] synonym: "L-cysteine residue" EXACT [JCBN:] synonym: "L-cysteinyl" RELATED [ChEBI:] synonym: "C" RELATED [JCBN:] synonym: "Cys" RELATED [JCBN:] synonym: "L-cysteine" RELATED [RESID:] synonym: "C3H5NOS" RELATED FORMULA [RESID:] xref: RESID:AA0005 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:17561 relationship: is_enantiomer_of CHEBI:29951 is_a: CHEBI:32460 relationship: is_conjugate_acid_of CHEBI:29964 [Term] id: CHEBI:21274 name: (L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum relationship: has_functional_parent CHEBI:29950 [Term] id: CHEBI:21273 name: (L-cysteinato)(molybdopterin)molybdenum is_a: CHEBI:21275 relationship: is_part_of CHEBI:49118 relationship: has_functional_parent CHEBI:29950 [Term] id: CHEBI:23842 name: dipyrrolylmethanemethyl-L-cysteine relationship: has_functional_parent CHEBI:29950 [Term] id: CHEBI:29958 name: L-aspartic acid residue synonym: "-Asp-" RELATED [JCBN:] synonym: "L-aspartic acid residue" EXACT [JCBN:] synonym: "L-aspartic residue" RELATED [JCBN:] synonym: "L-aspartyl" RELATED [ChEBI:] synonym: "Asp" RELATED [JCBN:] synonym: "D" RELATED [JCBN:] synonym: "L-aspartic acid" RELATED [RESID:] synonym: "C4H5NO3" RELATED FORMULA [RESID:] xref: RESID:AA0004 "RESID" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:29961 is_a: CHEBI:32470 relationship: is_enantiomer_of CHEBI:48094 [Term] id: CHEBI:24490 name: hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium relationship: has_functional_parent CHEBI:29958 [Term] id: CHEBI:24489 name: hemediol-L-aspartate ester-L-glutamate ester relationship: has_functional_parent CHEBI:29958 [Term] id: CHEBI:29972 name: L-glutamic acid residue synonym: "-Glu-" RELATED [ChEBI:] synonym: "L-glutamic acid residue" EXACT [JCBN:] synonym: "L-glutamic residue" RELATED [JCBN:] synonym: "L-glutamyl" RELATED [ChEBI:] synonym: "E" RELATED [JCBN:] synonym: "Glu" RELATED [JCBN:] synonym: "L-glutamic acid" RELATED [RESID:] synonym: "C5H7NO3" RELATED FORMULA [RESID:] xref: RESID:AA0006 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32483 relationship: is_enantiomer_of CHEBI:48096 relationship: is_conjugate_acid_of CHEBI:29973 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:29997 name: L-phenylalanine residue synonym: "-Phe-" RELATED [JCBN:] synonym: "L-phenylalanine residue" EXACT [JCBN:] synonym: "L-phenylalanyl" RELATED [ChEBI:] synonym: "F" RELATED [JCBN:] synonym: "L-phenylalanine" RELATED [RESID:] synonym: "Phe" RELATED [JCBN:] synonym: "C9H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0014 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32503 relationship: is_enantiomer_of CHEBI:29996 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:29947 name: glycine residue alt_id: CHEBI:29946 alt_id: CHEBI:42772 alt_id: CHEBI:13347 synonym: "-HN-CH2-CO-" RELATED [IUPAC:] synonym: "-Gly-" RELATED [JCBN:] synonym: "G" RELATED [JCBN:] synonym: "glycine" RELATED [RESID:] synonym: "glycine residue" EXACT [JCBN:] synonym: "glycyl" RELATED [ChEBI:] synonym: "Gly" RELATED [IntEnz:] synonym: "C2H3NO" RELATED FORMULA [RESID:] xref: RESID:AA0008 "RESID" xref: MSDchem:GLY_LL "MSDchem" is_a: CHEBI:33700 relationship: is_substituent_group_from CHEBI:15428 [Term] id: CHEBI:29979 name: L-histidine residue synonym: "-His-" RELATED [JCBN:] synonym: "L-histidine base residue" RELATED [JCBN:] synonym: "L-histidine residue" EXACT [JCBN:] synonym: "L-histidyl" RELATED [ChEBI:] synonym: "H" RELATED [JCBN:] synonym: "His" RELATED [JCBN:] synonym: "L-histidine" RELATED [RESID:] synonym: "C6H7N3O" RELATED FORMULA [RESID:] xref: RESID:AA0009 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32535 relationship: is_enantiomer_of CHEBI:29980 relationship: is_substituent_group_from CHEBI:15971 relationship: is_conjugate_base_of CHEBI:29982 [Term] id: CHEBI:30009 name: L-isoleucine residue synonym: "-Ile-" RELATED [JCBN:] synonym: "L-isoleucine residue" EXACT [JCBN:] synonym: "L-isoleucyl" RELATED [ChEBI:] synonym: "I" RELATED [JCBN:] synonym: "Ile" RELATED [JCBN:] synonym: "L-isoleucine" RELATED [RESID:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0010 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32615 relationship: is_enantiomer_of CHEBI:30010 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:29967 name: L-lysine residue synonym: "-Lys-" RELATED [JCBN:] synonym: "L-lysine base residue" RELATED [JCBN:] synonym: "L-lysine residue" EXACT [JCBN:] synonym: "L-lysyl" RELATED [ChEBI:] synonym: "K" RELATED [JCBN:] synonym: "L-lysine" RELATED [RESID:] synonym: "Lys" RELATED [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] xref: RESID:AA0012 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32568 relationship: is_enantiomer_of CHEBI:29968 relationship: is_conjugate_base_of CHEBI:29969 relationship: is_substituent_group_from CHEBI:18019 relationship: is_part_of CHEBI:43755 [Term] id: CHEBI:50347 name: L-asparagine residue alt_id: CHEBI:40859 alt_id: CHEBI:29956 synonym: "ASPARAGINE" RELATED [MSDchem:] synonym: "-Asn-" RELATED [JCBN:] synonym: "L-asparagine residue" EXACT [JCBN:] synonym: "L-asparaginyl" RELATED [ChEBI:] synonym: "Asn" RELATED [JCBN:] synonym: "Asp(NH2)" RELATED [ChEBI:] synonym: "L-asparagine" RELATED [RESID:] synonym: "N" RELATED [JCBN:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] xref: MSDchem:ASN_LL "MSDchem" xref: RESID:AA0003 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32664 relationship: is_enantiomer_of CHEBI:50349 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:50342 name: L-proline residue alt_id: CHEBI:45273 alt_id: CHEBI:30017 synonym: "-Pro-" RELATED [JCBN:] synonym: "L-proline residue" EXACT [JCBN:] synonym: "L-prolyl" RELATED [ChEBI:] synonym: "L-proline" RELATED [RESID:] synonym: "P" RELATED [JCBN:] synonym: "Pro" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [RESID:] xref: MSDchem:PRO_LL "MSDchem" xref: RESID:AA0015 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32874 relationship: is_enantiomer_of CHEBI:30018 relationship: is_substituent_group_from CHEBI:17203 [Term] id: CHEBI:30011 name: L-glutamine residue synonym: "-Gln-" RELATED [JCBN:] synonym: "L-glutamine residue" EXACT [JCBN:] synonym: "L-glutaminyl" RELATED [ChEBI:] synonym: "Gln" RELATED [JCBN:] synonym: "Glu(NH2)" RELATED [ChEBI:] synonym: "L-glutamine" RELATED [RESID:] synonym: "Q" RELATED [JCBN:] synonym: "C5H8N2O2" RELATED FORMULA [RESID:] xref: RESID:AA0007 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32677 relationship: is_enantiomer_of CHEBI:48097 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:29952 name: L-arginine residue synonym: "-Arg-" RELATED [JCBN:] synonym: "L-arginine base residue" RELATED [JCBN:] synonym: "L-arginine residue" EXACT [JCBN:] synonym: "L-arginyl" RELATED [ChEBI:] synonym: "Arg" RELATED [JCBN:] synonym: "L-arginine" RELATED [RESID:] synonym: "R" RELATED [JCBN:] synonym: "C6H12N4O" RELATED FORMULA [RESID:] xref: RESID:AA0002 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32700 relationship: is_enantiomer_of CHEBI:29953 relationship: is_substituent_group_from CHEBI:16467 relationship: is_conjugate_base_of CHEBI:29965 [Term] id: CHEBI:29999 name: L-serine residue synonym: "-Ser-" RELATED [JCBN:] synonym: "L-serine residue" EXACT [JCBN:] synonym: "L-seryl" RELATED [ChEBI:] synonym: "L-serine" RELATED [RESID:] synonym: "S" RELATED [JCBN:] synonym: "Ser" RELATED [JCBN:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] xref: RESID:AA0016 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32848 relationship: is_enantiomer_of CHEBI:29998 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:30013 name: L-threonine residue synonym: "-Thr-" RELATED [JCBN:] synonym: "L-threonine residue" EXACT [JCBN:] synonym: "L-threonyl" RELATED [ChEBI:] synonym: "L-threonine" RELATED [RESID:] synonym: "T" RELATED [JCBN:] synonym: "Thr" RELATED [JCBN:] synonym: "C4H7NO2" RELATED FORMULA [RESID:] xref: RESID:AA0017 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32835 relationship: is_enantiomer_of CHEBI:30014 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:30000 name: L-selenocysteine residue synonym: "-Sec-" RELATED [JCBN:] synonym: "L-selenocysteine acid residue" RELATED [JCBN:] synonym: "L-selenocysteine residue" EXACT [JCBN:] synonym: "L-selenocysteinyl" RELATED [ChEBI:] synonym: "L-selenocysteine" RELATED [RESID:] synonym: "SE_CYS" RELATED [UniProt:] synonym: "SeCys" RELATED [ChEBI:] synonym: "Sec" RELATED [JCBN:] synonym: "U" RELATED [JCBN:] synonym: "C3H5NOSe" RELATED FORMULA [RESID:] xref: RESID:AA0022 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32757 relationship: is_enantiomer_of CHEBI:30002 relationship: is_substituent_group_from CHEBI:16633 relationship: is_conjugate_acid_of CHEBI:30003 [Term] id: CHEBI:30015 name: L-valine residue synonym: "-Val-" RELATED [JCBN:] synonym: "L-valine residue" EXACT [JCBN:] synonym: "L-valyl" RELATED [ChEBI:] synonym: "L-valine" RELATED [RESID:] synonym: "V" RELATED [JCBN:] synonym: "Val" RELATED [JCBN:] synonym: "C5H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0020 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32861 relationship: is_enantiomer_of CHEBI:50328 relationship: is_substituent_group_from CHEBI:16414 [Term] id: CHEBI:29954 name: L-tryptophan residue synonym: "-Trp-" RELATED [JCBN:] synonym: "L-tryptophan residue" EXACT [JCBN:] synonym: "L-tryptophyl" RELATED [ChEBI:] synonym: "L-tryptophan" RELATED [RESID:] synonym: "Trp" RELATED [JCBN:] synonym: "W" RELATED [JCBN:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] xref: RESID:AA0018 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32732 relationship: is_enantiomer_of CHEBI:29955 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:20251 name: 4-(L-tryptophan-2-yl)-L-tryptophyl quinone group synonym: "4'-(L-tryptophan)-L-tryptophyl quinone" RELATED [RESID:] synonym: "4'-tryptophan-tryptophylquinone" RELATED [RESID:] synonym: "4-(2'-tryptophyl)tryptophan-6,7-dione" RELATED [RESID:] synonym: "TTQ" RELATED [RESID:] synonym: "alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-(2,4'-bi-1H-indole)-3,3'-dipropanoic acid" RELATED [RESID:] synonym: "tryptophan tryptophylquinone" RELATED [UniProt:] synonym: "C22H16N4O4" RELATED FORMULA [ChEBI:] xref: RESID:AA0149 "RESID" xref: COMe:BIM000262 "COMe" is_a: CHEBI:27164 is_a: CHEBI:21410 relationship: has_functional_parent CHEBI:29954 [Term] id: CHEBI:46858 name: L-tyrosine residue alt_id: CHEBI:29975 alt_id: CHEBI:46207 synonym: "L-tyrosine acid residue" RELATED [JCBN:] synonym: "L-tyrosine residue" EXACT [JCBN:] synonym: "L-tyrosyl" RELATED [ChEBI:] synonym: "L-tyrosine" RELATED [RESID:] synonym: "Tyr" RELATED [JCBN:] synonym: "Y" RELATED [JCBN:] synonym: "C9H9NO2" RELATED FORMULA [RESID:] xref: RESID:AA0019 "RESID" xref: MSDchem:TYR_LL "MSDchem" is_a: CHEBI:33700 is_a: CHEBI:32789 relationship: is_enantiomer_of CHEBI:29976 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:30006 name: L-leucine residue synonym: "-Leu-" RELATED [JCBN:] synonym: "L-leucine residue" EXACT [JCBN:] synonym: "L-leucyl" RELATED [ChEBI:] synonym: "L" RELATED [JCBN:] synonym: "L-leucine" RELATED [RESID:] synonym: "Leu" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0011 "RESID" is_a: CHEBI:33700 is_a: CHEBI:32630 relationship: is_enantiomer_of CHEBI:30005 relationship: is_substituent_group_from CHEBI:15603 [Term] id: CHEBI:33716 name: N-terminal canonical amino-acid residues synonym: "N-terminal canonical amino-acid residue" RELATED [ChEBI:] is_a: CHEBI:33715 is_a: CHEBI:33700 [Term] id: CHEBI:32433 name: L-alanyl group synonym: "(2S)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alanyl" RELATED [JCBN:] synonym: "Ala-" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22280 relationship: is_enantiomer_of CHEBI:32437 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16977 [Term] id: CHEBI:32462 name: L-alpha-aspartyl group synonym: "(2S)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "L-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-1-yl" RELATED [IUPAC:] synonym: "Asp-" RELATED [JCBN:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22445 relationship: is_enantiomer_of CHEBI:32466 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17053 [Term] id: CHEBI:46855 name: L-alpha-glutamyl group alt_id: CHEBI:42952 alt_id: CHEBI:32473 synonym: "(2S)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "L-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-1-yl" RELATED [IUPAC:] synonym: "Glu-" RELATED [JCBN:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] xref: MSDchem:GLU_LSN3 "MSDchem" is_a: CHEBI:22453 relationship: is_enantiomer_of CHEBI:32479 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:32684 name: L-arginyl group synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "L-arginyl" RELATED [JCBN:] synonym: "Arg-" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22619 relationship: is_enantiomer_of CHEBI:32691 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16467 [Term] id: CHEBI:50348 name: L-asparaginyl group alt_id: CHEBI:40943 alt_id: CHEBI:32652 synonym: "ASPARAGINE" RELATED [MSDchem:] synonym: "(2S)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-asparaginyl" RELATED [JCBN:] synonym: "Asn-" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] xref: MSDchem:ASN_LSN3 "MSDchem" is_a: CHEBI:22656 relationship: is_enantiomer_of CHEBI:32653 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:32447 name: L-cysteinyl group synonym: "(2R)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteinyl" RELATED [JCBN:] synonym: "Cys-" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:23511 relationship: is_enantiomer_of CHEBI:32452 relationship: is_substituent_group_from CHEBI:17561 is_a: CHEBI:33716 [Term] id: CHEBI:32667 name: L-glutaminyl group synonym: "(2S)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutaminyl" RELATED [JCBN:] synonym: "Gln-" RELATED [JCBN:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24320 relationship: is_enantiomer_of CHEBI:32674 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:32514 name: L-histidyl group synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "His-" RELATED [JCBN:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37906 relationship: is_enantiomer_of CHEBI:32522 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:15971 [Term] id: CHEBI:32606 name: L-isoleucyl group synonym: "(2S,3S)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-isoleucyl" RELATED [JCBN:] synonym: "Ile-" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37905 relationship: is_enantiomer_of CHEBI:32610 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:32621 name: L-leucyl group synonym: "(2S)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-leucyl" RELATED [JCBN:] synonym: "Leu-" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37904 relationship: is_enantiomer_of CHEBI:32625 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:15603 [Term] id: CHEBI:32553 name: L-lysyl group synonym: "(2S)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-lysyl" RELATED [JCBN:] synonym: "Lys-" RELATED [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37903 relationship: is_enantiomer_of CHEBI:32559 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:50039 name: deoxyhypusinyl group synonym: "(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H22N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50038 relationship: has_functional_parent CHEBI:32553 [Term] id: CHEBI:32496 name: L-phenylalanyl group synonym: "(2S)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-phenylalanyl" RELATED [JCBN:] synonym: "Phe-" RELATED [JCBN:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:25987 relationship: is_enantiomer_of CHEBI:32500 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:32865 name: L-prolyl group synonym: "(2S)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-prolyl" RELATED [JCBN:] synonym: "Pro-" RELATED [JCBN:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:26274 relationship: is_enantiomer_of CHEBI:32869 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17203 [Term] id: CHEBI:32745 name: L-selenocysteinyl group synonym: "(2R)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenocysteinyl" RELATED [JCBN:] synonym: "Sec-" RELATED [ChEBI:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32755 relationship: is_enantiomer_of CHEBI:32749 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16633 [Term] id: CHEBI:32838 name: L-seryl group synonym: "(2S)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-seryl" RELATED [JCBN:] synonym: "Ser-" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37901 relationship: is_enantiomer_of CHEBI:32842 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:32823 name: L-threonyl group synonym: "(2S,3R)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threonyl" RELATED [JCBN:] synonym: "Thr-" RELATED [JCBN:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37900 relationship: is_enantiomer_of CHEBI:32829 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:32706 name: L-tryptophyl group synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophyl" RELATED [JCBN:] synonym: "Trp-" RELATED [JCBN:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37899 relationship: is_enantiomer_of CHEBI:32718 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:32764 name: L-tyrosyl group synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosyl" RELATED [JCBN:] synonym: "Tyr-" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37898 relationship: is_enantiomer_of CHEBI:32778 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:32853 name: L-valyl group synonym: "(2S)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-valyl" RELATED [JCBN:] synonym: "Val-" RELATED [JCBN:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37897 relationship: is_enantiomer_of CHEBI:32857 is_a: CHEBI:33716 relationship: is_substituent_group_from CHEBI:16414 [Term] id: CHEBI:46740 name: glycyl group alt_id: CHEBI:42916 alt_id: CHEBI:24411 synonym: "Gly-" RELATED [JCBN:] synonym: "H2N-CH2-CO-" RELATED [IUPAC:] synonym: "aminoacetyl" RELATED [IUPAC:] synonym: "glycyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] xref: MSDchem:GLY_LSN3 "MSDchem" is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:15428 is_a: CHEBI:33716 [Term] id: CHEBI:33717 name: C-terminal canonical amino-acid residues synonym: "C-terminal canonical amino-acid residue" RELATED [ChEBI:] is_a: CHEBI:33713 is_a: CHEBI:33700 [Term] id: CHEBI:32434 name: L-alanino group synonym: "-Ala" RELATED [JCBN:] synonym: "L-alanino" RELATED [JCBN:] synonym: "[(1S)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:16977 is_a: CHEBI:22279 relationship: is_enantiomer_of CHEBI:32438 [Term] id: CHEBI:32448 name: L-cysteino group synonym: "-Cys" RELATED [JCBN:] synonym: "L-cysteino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "[(1R)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17561 is_a: CHEBI:32459 relationship: is_enantiomer_of CHEBI:32453 is_a: CHEBI:33717 [Term] id: CHEBI:46738 name: glycino group alt_id: CHEBI:24376 alt_id: CHEBI:42828 synonym: "(carboxymethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "-Gly" RELATED [JCBN:] synonym: "-HN-CH2-COOH" RELATED [IUPAC:] synonym: "glycino" RELATED [IUPAC:] synonym: "C2H4NO2" RELATED FORMULA [ChEBI:] xref: MSDchem:GLY_LEO2 "MSDchem" is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:15428 is_a: CHEBI:33717 [Term] id: CHEBI:32607 name: L-isoleucino group synonym: "-Ile" RELATED [JCBN:] synonym: "L-isoleucino" RELATED [JCBN:] synonym: "[(1S,2S)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32614 relationship: is_enantiomer_of CHEBI:32611 relationship: is_substituent_group_from CHEBI:17191 [Term] id: CHEBI:32622 name: L-leucino group synonym: "-Leu" RELATED [JCBN:] synonym: "L-leucino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32629 relationship: is_substituent_group_from CHEBI:15603 relationship: is_enantiomer_of CHEBI:32626 [Term] id: CHEBI:32501 name: L-phenylalanino group synonym: "-Phe" RELATED [JCBN:] synonym: "L-phenylalanino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:25986 relationship: is_enantiomer_of CHEBI:32502 relationship: is_substituent_group_from CHEBI:17295 [Term] id: CHEBI:32866 name: L-prolino group synonym: "(2S)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-Pro" RELATED [JCBN:] synonym: "L-prolino" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17203 is_a: CHEBI:32873 relationship: is_enantiomer_of CHEBI:32870 relationship: is_part_of CHEBI:43755 [Term] id: CHEBI:32746 name: L-selenocysteino group synonym: "-Sec" RELATED [JCBN:] synonym: "L-selenocysteino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:16633 is_a: CHEBI:32756 relationship: is_enantiomer_of CHEBI:32748 [Term] id: CHEBI:32839 name: L-serino group synonym: "-Ser" RELATED [JCBN:] synonym: "L-serino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32847 relationship: is_enantiomer_of CHEBI:32843 relationship: is_substituent_group_from CHEBI:17115 [Term] id: CHEBI:32824 name: L-threonino group synonym: "-Thr" RELATED [JCBN:] synonym: "L-threonino" RELATED [JCBN:] synonym: "[(1S,2R)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:26988 relationship: is_enantiomer_of CHEBI:32830 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:32708 name: L-tryptophano group synonym: "-Trp" RELATED [JCBN:] synonym: "N(alpha)-L-tryptophano" RELATED [ChEBI:] synonym: "L-tryptophano" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:27165 relationship: is_enantiomer_of CHEBI:32719 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:46857 name: L-tyrosino group alt_id: CHEBI:46303 alt_id: CHEBI:32765 synonym: "-Tyr" RELATED [ChEBI:] synonym: "L-tyrosino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] xref: MSDchem:TYR_LEO2 "MSDchem" is_a: CHEBI:33717 is_a: CHEBI:27178 relationship: is_enantiomer_of CHEBI:32779 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:32854 name: L-valino group synonym: "-Val" RELATED [JCBN:] synonym: "L-valino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16414 is_a: CHEBI:33717 is_a: CHEBI:27268 relationship: is_enantiomer_of CHEBI:32858 [Term] id: CHEBI:32465 name: L-asparto group synonym: "-Asp" RELATED [JCBN:] synonym: "L-asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1S)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17053 is_a: CHEBI:22662 relationship: is_enantiomer_of CHEBI:32469 [Term] id: CHEBI:46854 name: L-glutamo group alt_id: CHEBI:32476 alt_id: CHEBI:42909 synonym: "-Glu" RELATED [JCBN:] synonym: "L-glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1S)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] xref: MSDchem:GLU_LEO2 "MSDchem" is_a: CHEBI:33717 is_a: CHEBI:24321 relationship: is_enantiomer_of CHEBI:32482 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:32515 name: N(2)-L-histidino group synonym: "-His" RELATED [JCBN:] synonym: "N(2)-L-histidino" RELATED [JCBN:] synonym: "N(alpha)-L-histidino" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:24601 relationship: is_enantiomer_of CHEBI:32518 [Term] id: CHEBI:32554 name: N(2)-L-lysino group synonym: "-Lys" RELATED [JCBN:] synonym: "N(2)-L-lysino" RELATED [JCBN:] synonym: "N(alpha)-L-lysino" RELATED [ChEBI:] synonym: "[(1S)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32566 relationship: is_enantiomer_of CHEBI:32561 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:32654 name: N(2)-L-asparagino group synonym: "-Asn" RELATED [JCBN:] synonym: "N(2)-L-asparagino" RELATED [JCBN:] synonym: "N(alpha)-L-asparagino" RELATED [ChEBI:] synonym: "[(1S)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 relationship: is_substituent_group_from CHEBI:17196 is_a: CHEBI:32662 relationship: is_enantiomer_of CHEBI:32658 [Term] id: CHEBI:32668 name: N(2)-L-glutamino group synonym: "-Gln" RELATED [JCBN:] synonym: "N(2)-L-glutamino" RELATED [JCBN:] synonym: "N(alpha)-L-glutamino" RELATED [ChEBI:] synonym: "[(1S)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:21816 relationship: is_enantiomer_of CHEBI:32675 relationship: is_substituent_group_from CHEBI:18050 [Term] id: CHEBI:32685 name: N(2)-L-arginino group synonym: "-Arg" RELATED [JCBN:] synonym: "N(2)-L-arginino" RELATED [JCBN:] synonym: "N(alpha)-L-arginino" RELATED [ChEBI:] synonym: "[(1S)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33717 is_a: CHEBI:32698 relationship: is_enantiomer_of CHEBI:32693 relationship: is_substituent_group_from CHEBI:16467 [Term] id: CHEBI:33726 name: canonical amino-acid residue anions is_a: CHEBI:33700 is_a: CHEBI:35416 [Term] id: CHEBI:30003 name: L-selenocysteinate residue synonym: "-Sec(-)-" RELATED [ChEBI:] synonym: "L-selenocysteinate residue" EXACT [JCBN:] synonym: "Sec(-)" RELATED [ChEBI:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33726 is_a: CHEBI:32758 relationship: is_enantiomer_of CHEBI:30004 relationship: is_conjugate_base_of CHEBI:30000 [Term] id: CHEBI:33727 name: canonical amino-acid residue cations synonym: "canonical amino-acid residue cation" RELATED [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:35415 [Term] id: CHEBI:33728 name: canonical amino-acid residue radicals synonym: "canonical amino-acid residue radical" RELATED [ChEBI:] is_a: CHEBI:33700 is_a: CHEBI:35417 [Term] id: CHEBI:33713 name: C-terminal alpha-amino-acid residues synonym: "C-terminal alpha-amino-acid residue" RELATED [ChEBI:] is_a: CHEBI:33711 is_a: CHEBI:33710 [Term] id: CHEBI:46930 name: N(2)-ornithino group synonym: "(4-amino-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-ornithino" RELATED [JCBN:] synonym: "N(alpha)-ornithino" RELATED [ChEBI:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33713 relationship: is_substituent_group_from CHEBI:18257 [Term] id: CHEBI:44548 name: N(2)-L-ornithino group synonym: "-Orn" RELATED [JCBN:] synonym: "N(2)-L-ornithino" RELATED [JCBN:] synonym: "N(alpha)-L-ornithino" RELATED [ChEBI:] synonym: "[(1S)-4-amino-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46930 [Term] id: CHEBI:33715 name: N-terminal alpha-amino-acid residues alt_id: CHEBI:33714 alt_id: CHEBI:7345 synonym: "N-terminal alpha-amino-acid residues" EXACT [ChEBI:] synonym: "N-Terminal amino acid" RELATED [KEGG COMPOUND:] synonym: "C2H3NOR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01076 "KEGG COMPOUND" is_a: CHEBI:33712 is_a: CHEBI:33710 [Term] id: CHEBI:46929 name: ornithyl group synonym: "2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ornithyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 is_a: CHEBI:33715 [Term] id: CHEBI:44700 name: L-ornithyl group synonym: "(2S)-2,5-diaminopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Orn-" RELATED [JCBN:] synonym: "C5H11N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46929 [Term] id: CHEBI:32441 name: alanine residue synonym: "alanine residue" EXACT [JCBN:] synonym: "alanyl" RELATED [ChEBI:] synonym: "C3H5NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16449 is_a: CHEBI:33710 [Term] id: CHEBI:29949 name: D-alanine residue synonym: "-D-Ala-" RELATED [JCBN:] synonym: "D-Ala" RELATED [JCBN:] synonym: "D-alanine residue" EXACT [IntEnz:] synonym: "D-alanine residue" EXACT [JCBN:] synonym: "D-alanyl" RELATED [ChEBI:] synonym: "DAla" RELATED [JCBN:] synonym: "D-alanine" RELATED [RESID:] synonym: "C3H5NO" RELATED FORMULA [RESID:] xref: RESID:AA0191 "RESID" xref: MSDchem:DAL "MSDchem" relationship: is_substituent_group_from CHEBI:15570 relationship: is_enantiomer_of CHEBI:46217 is_a: CHEBI:32441 [Term] id: CHEBI:32460 name: cysteine residue synonym: "cysteine acid residue" RELATED [JCBN:] synonym: "cysteine residue" EXACT [JCBN:] synonym: "cysteinyl" RELATED [ChEBI:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32461 is_a: CHEBI:33710 [Term] id: CHEBI:29951 name: D-cysteine residue synonym: "-D-Cys-" RELATED [JCBN:] synonym: "D-Cys" RELATED [JCBN:] synonym: "D-cysteine acid residue" RELATED [JCBN:] synonym: "D-cysteine residue" EXACT [JCBN:] synonym: "D-cysteinyl" RELATED [ChEBI:] synonym: "DCys" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16375 is_a: CHEBI:32460 relationship: is_conjugate_acid_of CHEBI:29963 relationship: is_enantiomer_of CHEBI:29950 [Term] id: CHEBI:32470 name: aspartic acid residue synonym: "aspartic acid residue" EXACT [JCBN:] synonym: "aspartic residue" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22660 relationship: is_conjugate_acid_of CHEBI:32471 is_a: CHEBI:33710 [Term] id: CHEBI:48094 name: D-aspartic acid residue alt_id: CHEBI:41764 alt_id: CHEBI:29960 synonym: "D-ASPARTIC ACID" RELATED [MSDchem:] synonym: "-D-Asp-" RELATED [JCBN:] synonym: "D-Asp" RELATED [JCBN:] synonym: "D-aspartic acid residue" EXACT [JCBN:] synonym: "D-aspartic residue" RELATED [JCBN:] synonym: "D-aspartyl" RELATED [ChEBI:] synonym: "DAsp" RELATED [JCBN:] synonym: "C4H5NO3" RELATED FORMULA [ChEBI:] xref: MSDchem:DAS "MSDchem" relationship: is_substituent_group_from CHEBI:17364 is_a: CHEBI:32470 relationship: is_enantiomer_of CHEBI:29958 relationship: is_conjugate_acid_of CHEBI:29962 [Term] id: CHEBI:32483 name: glutamic acid residue synonym: "glutamic acid residue" EXACT [JCBN:] synonym: "glutamic residue" RELATED [JCBN:] synonym: "glutamyl" RELATED [ChEBI:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18237 relationship: is_conjugate_acid_of CHEBI:32484 is_a: CHEBI:33710 [Term] id: CHEBI:48096 name: D-glutamic acid residue alt_id: CHEBI:42039 alt_id: CHEBI:29971 synonym: "D-GLUTAMIC ACID" RELATED [MSDchem:] synonym: "-D-Glu-" RELATED [JCBN:] synonym: "D-Glu" RELATED [JCBN:] synonym: "D-glutamic acid residue" EXACT [JCBN:] synonym: "D-glutamic residue" RELATED [JCBN:] synonym: "D-glutamyl" RELATED [ChEBI:] synonym: "DGlu" RELATED [JCBN:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] xref: MSDchem:DGL "MSDchem" is_a: CHEBI:32483 relationship: is_enantiomer_of CHEBI:29972 relationship: is_conjugate_acid_of CHEBI:29974 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32503 name: phenylalanine residue synonym: "phenylalanine residue" EXACT [JCBN:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:29996 name: D-phenylalanine residue synonym: "-D-Phe-" RELATED [JCBN:] synonym: "D-Phe" RELATED [JCBN:] synonym: "D-phenylalanine residue" EXACT [JCBN:] synonym: "D-phenylalanyl" RELATED [ChEBI:] synonym: "DPhe" RELATED [JCBN:] synonym: "D-phenylalanine" RELATED [RESID:] synonym: "C9H9NO" RELATED FORMULA [RESID:] xref: RESID:AA0194 "RESID" is_a: CHEBI:32503 relationship: is_enantiomer_of CHEBI:29997 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:32535 name: histidine residue synonym: "histidine base residue" RELATED [JCBN:] synonym: "histidine residue" EXACT [JCBN:] synonym: "histidyl" RELATED [ChEBI:] synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27570 relationship: is_conjugate_base_of CHEBI:32536 [Term] id: CHEBI:29980 name: D-histidine residue synonym: "-D-His-" RELATED [JCBN:] synonym: "D-His" RELATED [ChEBI:] synonym: "D-histidine base residue" RELATED [JCBN:] synonym: "D-histidine residue" EXACT [JCBN:] synonym: "D-histidyl" RELATED [ChEBI:] synonym: "DHis" RELATED [ChEBI:] synonym: "C6H7N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32535 relationship: is_enantiomer_of CHEBI:29979 relationship: is_substituent_group_from CHEBI:27947 relationship: is_conjugate_base_of CHEBI:29981 [Term] id: CHEBI:32615 name: isoleucine residue synonym: "isoleucine residue" EXACT [JCBN:] synonym: "isoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:24898 [Term] id: CHEBI:30010 name: D-isoleucine residue synonym: "-D-Ile-" RELATED [JCBN:] synonym: "D-Ile" RELATED [JCBN:] synonym: "D-isoleucine residue" EXACT [JCBN:] synonym: "D-isoleucyl" RELATED [ChEBI:] synonym: "DIle" RELATED [JCBN:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:32615 relationship: is_enantiomer_of CHEBI:30009 relationship: is_substituent_group_from CHEBI:27730 [Term] id: CHEBI:32630 name: leucine residue synonym: "leucine residue" EXACT [JCBN:] synonym: "leucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:25017 [Term] id: CHEBI:30005 name: D-leucine residue synonym: "-D-Leu-" RELATED [JCBN:] synonym: "D-Leu" RELATED [JCBN:] synonym: "D-leucine residue" EXACT [JCBN:] synonym: "D-leucyl" RELATED [ChEBI:] synonym: "DLeu" RELATED [JCBN:] synonym: "D-leucine" RELATED [RESID:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0197 "RESID" is_a: CHEBI:32630 relationship: is_enantiomer_of CHEBI:30006 relationship: is_substituent_group_from CHEBI:28225 [Term] id: CHEBI:32568 name: lysine residue synonym: "lysine base residue" RELATED [JCBN:] synonym: "lysine residue" EXACT [JCBN:] synonym: "lysyl" RELATED [ChEBI:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_conjugate_base_of CHEBI:32579 relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:29968 name: D-lysine residue synonym: "-D-Lys-" RELATED [JCBN:] synonym: "D-Lys" RELATED [JCBN:] synonym: "D-lysine base residue" RELATED [JCBN:] synonym: "D-lysine residue" EXACT [JCBN:] synonym: "DLys" RELATED [JCBN:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32568 relationship: is_enantiomer_of CHEBI:29967 relationship: is_conjugate_base_of CHEBI:29970 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:32664 name: asparagine residue synonym: "asparagine residue" EXACT [JCBN:] synonym: "asparaginyl" RELATED [ChEBI:] synonym: "C4H6N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:50349 name: D-asparagine residue alt_id: CHEBI:42123 alt_id: CHEBI:29957 synonym: "D-ASPARAGINE" RELATED [MSDchem:] synonym: "-D-Asn-" RELATED [JCBN:] synonym: "D-Asn" RELATED [JCBN:] synonym: "D-asparagine residue" EXACT [JCBN:] synonym: "D-asparaginyl" RELATED [ChEBI:] synonym: "DAsn" RELATED [JCBN:] synonym: "D-asparagine" RELATED [RESID:] synonym: "C4H6N2O2" RELATED FORMULA [RESID:] xref: MSDchem:DSG "MSDchem" xref: RESID:AA0196 "RESID" is_a: CHEBI:32664 relationship: is_enantiomer_of CHEBI:50347 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:32874 name: proline residue synonym: "proline residue" EXACT [JCBN:] synonym: "prolyl" RELATED [ChEBI:] synonym: "C5H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:26271 [Term] id: CHEBI:30018 name: D-proline residue synonym: "-D-Pro-" RELATED [JCBN:] synonym: "D-Pro" RELATED [JCBN:] synonym: "D-proline residue" EXACT [JCBN:] synonym: "D-prolyl" RELATED [ChEBI:] synonym: "DPro" RELATED [JCBN:] synonym: "C5H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:32874 relationship: is_enantiomer_of CHEBI:50342 relationship: is_substituent_group_from CHEBI:16313 [Term] id: CHEBI:32677 name: glutamine residue synonym: "glutamine residue" EXACT [JCBN:] synonym: "glutaminyl" RELATED [ChEBI:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:48097 name: D-glutamine residue alt_id: CHEBI:30012 alt_id: CHEBI:41984 synonym: "-D-Gln-" RELATED [JCBN:] synonym: "D-Gln" RELATED [JCBN:] synonym: "D-glutamine residue" EXACT [JCBN:] synonym: "D-glutaminyl" RELATED [ChEBI:] synonym: "DGln" RELATED [JCBN:] synonym: "D-GLUTAMINE" RELATED [MSDchem:] synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:] xref: MSDchem:DGN "MSDchem" is_a: CHEBI:32677 relationship: is_enantiomer_of CHEBI:30011 relationship: is_substituent_group_from CHEBI:17061 [Term] id: CHEBI:32700 name: arginine residue synonym: "arginine base residue" RELATED [JCBN:] synonym: "arginine residue" EXACT [JCBN:] synonym: "arginyl" RELATED [ChEBI:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:29016 relationship: is_conjugate_base_of CHEBI:32699 [Term] id: CHEBI:29953 name: D-arginine residue synonym: "-D-Arg-" RELATED [JCBN:] synonym: "D-Arg" RELATED [JCBN:] synonym: "D-arginine base residue" RELATED [JCBN:] synonym: "D-arginine residue" EXACT [JCBN:] synonym: "D-arginyl" RELATED [ChEBI:] synonym: "DArg" RELATED [JCBN:] synonym: "C6H12N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:32700 relationship: is_enantiomer_of CHEBI:29952 relationship: is_substituent_group_from CHEBI:15816 relationship: is_conjugate_base_of CHEBI:29966 [Term] id: CHEBI:32848 name: serine residue synonym: "serine residue" EXACT [JCBN:] synonym: "seryl" RELATED [ChEBI:] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:17822 [Term] id: CHEBI:29998 name: D-serine residue synonym: "-D-Ser-" RELATED [JCBN:] synonym: "D-Ser" RELATED [JCBN:] synonym: "D-serine residue" EXACT [JCBN:] synonym: "D-seryl" RELATED [ChEBI:] synonym: "DSer" RELATED [JCBN:] synonym: "D-serine" RELATED [RESID:] synonym: "C3H5NO2" RELATED FORMULA [RESID:] xref: RESID:AA0195 "RESID" is_a: CHEBI:32848 relationship: is_enantiomer_of CHEBI:29999 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:32835 name: threonine residue synonym: "threonine residue" EXACT [JCBN:] synonym: "threonyl" RELATED [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:30014 name: D-threonine residue synonym: "-D-Thr-" RELATED [JCBN:] synonym: "D-Thr" RELATED [JCBN:] synonym: "D-threonine residue" EXACT [JCBN:] synonym: "D-threonyl" RELATED [ChEBI:] synonym: "DThr" RELATED [ChEBI:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32835 relationship: is_enantiomer_of CHEBI:30013 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:32757 name: selenocysteine residue synonym: "selenocysteine acid residue" RELATED [JCBN:] synonym: "selenocysteine residue" EXACT [JCBN:] synonym: "selenocysteinyl" RELATED [ChEBI:] synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:9093 relationship: is_conjugate_acid_of CHEBI:32758 [Term] id: CHEBI:30002 name: D-selenocysteine residue synonym: "-D-Sec-" RELATED [JCBN:] synonym: "D-Sec" RELATED [JCBN:] synonym: "D-selenocysteine acid residue" RELATED [JCBN:] synonym: "D-selenocysteine residue" EXACT [JCBN:] synonym: "D-selenocysteinyl" RELATED [ChEBI:] synonym: "DSec" RELATED [JCBN:] synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32757 relationship: is_enantiomer_of CHEBI:30000 relationship: is_substituent_group_from CHEBI:30001 relationship: is_conjugate_acid_of CHEBI:30004 [Term] id: CHEBI:32861 name: valine residue synonym: "valine residue" EXACT [JCBN:] synonym: "valyl" RELATED [ChEBI:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:50328 name: D-valine residue alt_id: CHEBI:42118 alt_id: CHEBI:30016 synonym: "D-VALINE" RELATED [MSDchem:] synonym: "-D-Val-" RELATED [JCBN:] synonym: "D-Val" RELATED [JCBN:] synonym: "D-valine residue" EXACT [JCBN:] synonym: "D-valyl" RELATED [ChEBI:] synonym: "DVal" RELATED [JCBN:] synonym: "C5H9NO" RELATED FORMULA [ChEBI:] xref: MSDchem:DVA "MSDchem" is_a: CHEBI:32861 relationship: is_enantiomer_of CHEBI:30015 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:32732 name: tryptophan residue synonym: "tryptophan residue" EXACT [JCBN:] synonym: "tryptophyl" RELATED [ChEBI:] synonym: "C11H10N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:29955 name: D-tryptophan residue synonym: "-D-Trp-" RELATED [JCBN:] synonym: "D-Trp" RELATED [JCBN:] synonym: "D-tryptophan residue" EXACT [JCBN:] synonym: "D-tryptophyl" RELATED [ChEBI:] synonym: "DTrp" RELATED [JCBN:] synonym: "D-tryptophan" RELATED [RESID:] synonym: "C11H10N2O" RELATED FORMULA [RESID:] xref: RESID:AA0198 "RESID" is_a: CHEBI:32732 relationship: is_enantiomer_of CHEBI:29954 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:32789 name: tyrosine residue synonym: "tyrosine acid residue" RELATED [JCBN:] synonym: "tyrosine residue" EXACT [JCBN:] synonym: "tyrosyl" RELATED [ChEBI:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:29976 name: D-tyrosine residue synonym: "D-Tyr" RELATED [JCBN:] synonym: "D-tyrosine acid residue" RELATED [JCBN:] synonym: "D-tyrosine residue" EXACT [JCBN:] synonym: "D-tyrosyl" RELATED [ChEBI:] synonym: "DTyr" RELATED [JCBN:] synonym: "C9H9NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32789 relationship: is_enantiomer_of CHEBI:46858 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:35416 name: alpha-amino-acid residue anions synonym: "alpha-amino-acid residue anion" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:32790 name: tyrosinate residue synonym: "tyrosinate residue" EXACT [JCBN:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 [Term] id: CHEBI:29977 name: L-tyrosinate residue synonym: "-Tyr(-)-" RELATED [ChEBI:] synonym: "L-tyrosinate residue" EXACT [JCBN:] synonym: "Tyr(-)" RELATED [ChEBI:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32790 relationship: is_enantiomer_of CHEBI:29978 [Term] id: CHEBI:29978 name: D-tyrosinate residue synonym: "D-Tyr(-)" RELATED [ChEBI:] synonym: "D-tyrosinate residue" EXACT [JCBN:] synonym: "C9H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32790 relationship: is_enantiomer_of CHEBI:29977 [Term] id: CHEBI:32758 name: selenocysteinate residue synonym: "selenocysteinate residue" EXACT [JCBN:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:35416 relationship: is_conjugate_base_of CHEBI:32757 [Term] id: CHEBI:30004 name: D-selenocysteinate residue synonym: "-D-Sec(-)-" RELATED [ChEBI:] synonym: "D-Sec(-)" RELATED [ChEBI:] synonym: "D-selenocysteinate residue" EXACT [JCBN:] synonym: "DSec(-)" RELATED [ChEBI:] synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32758 relationship: is_enantiomer_of CHEBI:30003 relationship: is_conjugate_base_of CHEBI:30002 [Term] id: CHEBI:35415 name: alpha-amino-acid residue cations synonym: "alpha-amino-acid residue cation" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:35417 name: alpha-amino-acid residue radicals synonym: "alpha-amino-acid residue radical" RELATED [ChEBI:] is_a: CHEBI:33710 [Term] id: CHEBI:35848 name: alloisoleucine residue synonym: "alloisoleucine residue" EXACT [JCBN:] synonym: "alloisoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:22359 [Term] id: CHEBI:30007 name: D-alloisoleucine residue synonym: "D-alloisoleucine residue" EXACT [JCBN:] synonym: "D-alloisoleucyl" RELATED [ChEBI:] synonym: "D-allo-isoleucine" RELATED [RESID:] synonym: "C6H11NO" RELATED FORMULA [RESID:] xref: RESID:AA0192 "RESID" is_a: CHEBI:35848 relationship: is_substituent_group_from CHEBI:20899 relationship: is_enantiomer_of CHEBI:30008 [Term] id: CHEBI:30008 name: L-alloisoleucine residue synonym: "L-alloisoleucine residue" EXACT [JCBN:] synonym: "L-alloisoleucyl" RELATED [ChEBI:] synonym: "C6H11NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:35848 relationship: is_substituent_group_from CHEBI:43433 relationship: is_enantiomer_of CHEBI:30007 [Term] id: CHEBI:37629 name: desmosine residue synonym: "C24H32N5O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:33710 relationship: is_substituent_group_from CHEBI:37628 [Term] id: CHEBI:46928 name: ornithine residue synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 is_a: CHEBI:33710 [Term] id: CHEBI:44571 name: L-ornithine residue synonym: "-Orn-" RELATED [JCBN:] synonym: "L-ornithyl" RELATED [ChEBI:] synonym: "Orn" RELATED [JCBN:] synonym: "C5H10N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46928 [Term] id: CHEBI:30652 name: 5-oxo-L-proline residue synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [RESID:] synonym: "5-oxo-L-prolyl" RELATED [ChEBI:] synonym: " 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter." [] synonym: "Ester" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00287 "KEGG COMPOUND" is_a: CHEBI:33244 [Term] id: CHEBI:38914 name: imidothiocarbamic esters is_a: CHEBI:35701 [Term] id: CHEBI:38912 name: Ro 31-8220 synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate" RELATED [IUPAC:] synonym: "Ro 31 8220" RELATED [ChemIDplus:] synonym: "C25H23N5O2S" RELATED FORMULA [ChemIDplus:] synonym: "Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(N)=N)c4ccccc34)c5ccccc15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)/f/h26,28H,27H2" RELATED InChI [ChEBI:] xref: ChemIDplus:125314-64-9 "CAS Registry Number" xref: Beilstein:5366323 "Beilstein Registry Number" is_a: CHEBI:37700 is_a: CHEBI:38914 is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 [Term] id: CHEBI:39088 name: sulfite esters synonym: "sulfite ester" RELATED [ChEBI:] is_a: CHEBI:39087 is_a: CHEBI:35701 is_a: CHEBI:26823 [Term] id: CHEBI:39089 name: cyclic sulfite esters synonym: "cyclic sulfite ester" RELATED [ChEBI:] is_a: CHEBI:39088 [Term] id: CHEBI:4791 name: endosulfan synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite" RELATED [ChemIDplus:] synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" RELATED [ChemIDplus:] synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" RELATED [IUPAC:] synonym: "6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Endosulfan" EXACT [KEGG COMPOUND:] synonym: "alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite" RELATED [ChemIDplus:] synonym: "C9H6Cl6O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:115-29-7 "CAS Registry Number" xref: KEGG COMPOUND:115-29-7 "CAS Registry Number" xref: Beilstein:1262315 "Beilstein Registry Number" xref: KEGG COMPOUND:C11090 "KEGG COMPOUND" is_a: CHEBI:38999 is_a: CHEBI:23457 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:39089 [Term] id: CHEBI:48858 name: dimethyl sulfite synonym: "(CH3O)2SO" RELATED [NIST Chemistry WebBook:] synonym: "Dimethylsulfit" RELATED [ChEBI:] synonym: "dimethoxy sulfoxide" RELATED [ChemIDplus:] synonym: "dimethyl ester of sulfurous acid" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl sulphite" RELATED [ChemIDplus:] synonym: "methyl sulfite" RELATED [ChemIDplus:] synonym: "sulfurous acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "sulphurous acid dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O3S" RELATED FORMULA [ChEBI:] synonym: "COS(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3S/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1700256 "Beilstein Registry Number" xref: Gmelin:239843 "Gmelin Registry Number" xref: ChemIDplus:616-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:616-42-2 "CAS Registry Number" is_a: CHEBI:39088 [Term] id: CHEBI:48199 name: sulfamate esters is_a: CHEBI:35701 relationship: has_functional_parent CHEBI:9330 [Term] id: CHEBI:26819 name: sulfuric esters is_a: CHEBI:35701 is_a: CHEBI:37826 [Term] id: CHEBI:29281 name: alkyl sulfates alt_id: CHEBI:22325 alt_id: CHEBI:2583 alt_id: CHEBI:13810 synonym: "alkyl sulfate" RELATED [IntEnz:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:45599 name: dodecyl hydrogen sulfate alt_id: CHEBI:32953 alt_id: CHEBI:45595 synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "lauryl sulfuric acid" RELATED [ChemIDplus:] synonym: "monododecyl hydrogen sulfate" RELATED [ChemIDplus:] synonym: "sulfuric acid, monododecyl ester" RELATED [ChemIDplus:] synonym: "DODECYL SULFATE" RELATED [MSDchem:] synonym: "C12H26O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" RELATED InChI [ChEBI:] xref: ChemIDplus:151-41-7 "CAS Registry Number" xref: ChemIDplus:1710530 "Beilstein Registry Number" xref: Gmelin:220505 "Gmelin Registry Number" xref: MSDchem:SDS "MSDchem" is_a: CHEBI:29281 relationship: is_conjugate_acid_of CHEBI:23872 [Term] id: CHEBI:8984 name: sodium dodecyl sulfate synonym: "SDS" RELATED [KEGG COMPOUND:] synonym: "SLS" RELATED [ChemIDplus:] synonym: "Sodium lauryl sulfate" RELATED [KEGG COMPOUND:] synonym: "sodium dodecyl sulphate" RELATED [ChemIDplus:] synonym: "sodium dodecylsulfate" RELATED [ChemIDplus:] synonym: "sodium lauryl sulphate" RELATED [ChemIDplus:] synonym: "C12H25NaO4S" RELATED FORMULA [ChEBI:] synonym: "C12H25O4S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1" RELATED InChI [ChEBI:] xref: Gmelin:117722 "Gmelin Registry Number" xref: ChemIDplus:151-21-3 "CAS Registry Number" xref: KEGG COMPOUND:151-21-3 "CAS Registry Number" xref: Beilstein:3599286 "Beilstein Registry Number" xref: KEGG COMPOUND:C11166 "KEGG COMPOUND" is_a: CHEBI:27780 is_a: CHEBI:29281 [Term] id: CHEBI:23872 name: dodecyl sulfate synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H25O4S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1/fC12H25O4S/q-1" RELATED InChI [ChEBI:] xref: Beilstein:1820003 "Beilstein Registry Number" xref: Gmelin:336103 "Gmelin Registry Number" xref: ChEBI:c0563 "UM-BBD compID" is_a: CHEBI:35703 relationship: is_part_of CHEBI:8984 relationship: is_conjugate_base_of CHEBI:45599 [Term] id: CHEBI:17760 name: methyl sulfate alt_id: CHEBI:25259 alt_id: CHEBI:14615 alt_id: CHEBI:6982 synonym: "methyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "monomethyl sulfate" RELATED [IntEnz:] synonym: "Methyl sulfate" EXACT [KEGG COMPOUND:] synonym: "Monomethyl sulfate" RELATED [KEGG COMPOUND:] synonym: "CH4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:75-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C02704 "KEGG COMPOUND" is_a: CHEBI:29281 [Term] id: CHEBI:34699 name: diethyl sulfate is_a: CHEBI:29281 [Term] id: CHEBI:34928 name: poly(vinyl sulfate) is_a: CHEBI:37997 is_a: CHEBI:29281 [Term] id: CHEBI:37919 name: aryl sulfates alt_id: CHEBI:22643 alt_id: CHEBI:2860 alt_id: CHEBI:13216 alt_id: CHEBI:13826 synonym: "aryl sulfate" RELATED [IntEnz:] is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:32147 name: sodium picosulfate is_a: CHEBI:37919 is_a: CHEBI:26421 [Term] id: CHEBI:32635 name: paracetamol sulfate synonym: "4-acetamidophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-(sulfooxy)phenyl)acetamide" RELATED [ChemIDplus:] synonym: "N-acetyl-4-aminophenol sulfate" RELATED [ChemIDplus:] synonym: "acetaminophen sulfate" RELATED [ChemIDplus:] synonym: "acetaminophen sulfate ester" RELATED [ChemIDplus:] synonym: "C8H9NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:10066-90-7 "CAS Registry Number" xref: Beilstein:6457132 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46195 is_a: CHEBI:37919 [Term] id: CHEBI:16877 name: oxidized Watasenia luciferin alt_id: CHEBI:14713 alt_id: CHEBI:25746 alt_id: CHEBI:7831 synonym: "4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized Watasenia luciferin" EXACT [IntEnz:] synonym: "Oxidized Watasenia luciferin" EXACT [KEGG COMPOUND:] synonym: "C50H42N6O18S4" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)-c4ccc(OS(O)(=O)=O)cc4)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/f/h28,30,33H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03888 "KEGG COMPOUND" is_a: CHEBI:37919 is_a: CHEBI:38314 is_a: CHEBI:25747 [Term] id: CHEBI:10631 name: p-methylaminophenyl sulfate is_a: CHEBI:37919 [Term] id: CHEBI:35432 name: 3,3',5-triiodo-L-thyronine sulfate synonym: "(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid" RELATED [ChEBI:] synonym: "3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodothyronine sulfate" RELATED [ChemIDplus:] synonym: "triiodothyronine sulfuric ester" RELATED [ChemIDplus:] synonym: "C15H12I3NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1/f/h20,22H" RELATED InChI [ChEBI:] xref: ChemIDplus:31135-55-4 "CAS Registry Number" xref: Beilstein:8171387 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18258 is_a: CHEBI:37862 is_a: CHEBI:37919 [Term] id: CHEBI:35431 name: 3,3'-diiodo-L-thyronine sulfate synonym: "3,3'-T2 sulfate" RELATED [ChemIDplus:] synonym: "3,3'-T2S" RELATED [ChemIDplus:] synonym: "3,3'-diiodothyronine-4-sulfate" RELATED [ChemIDplus:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" RELATED [ChemIDplus:] synonym: "3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13I2NO7S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1/f/h19,21H" RELATED InChI [ChEBI:] xref: ChemIDplus:64192-57-0 "CAS Registry Number" xref: Beilstein:8167585 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:45698 is_a: CHEBI:37862 is_a: CHEBI:37919 [Term] id: CHEBI:27905 name: phenyl hydrogen sulfate alt_id: CHEBI:25967 alt_id: CHEBI:8072 synonym: "phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylsulfate" RELATED [ChemIDplus:] synonym: "Phenol sulfate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:2047161 "Beilstein Registry Number" xref: ChemIDplus:937-34-8 "CAS Registry Number" xref: KEGG COMPOUND:937-34-8 "CAS Registry Number" xref: KEGG COMPOUND:C02180 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:37919 [Term] id: CHEBI:25964 name: phenanthryl monosulfates synonym: "phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 is_a: CHEBI:37919 [Term] id: CHEBI:19083 name: 1-phenanthryl sulfate synonym: "1-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cccc2c1ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0535 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37456 [Term] id: CHEBI:19761 name: 2-phenanthryl sulfate synonym: "2-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0537 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37458 [Term] id: CHEBI:20185 name: 3-phenanthryl sulfate synonym: "3-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0538 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37459 [Term] id: CHEBI:20470 name: 4-phenanthryl sulfate synonym: "4-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0539 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37460 [Term] id: CHEBI:20832 name: 9-phenanthryl sulfate synonym: "9-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "9-phenanthrylsulfate" RELATED [UM-BBD:] synonym: "C14H9O4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1cc2ccccc2c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1/fC14H9O4S/q-1" RELATED InChI [ChEBI:] xref: UM-BBD:c0529 "UM-BBD compID" is_a: CHEBI:25964 relationship: is_conjugate_base_of CHEBI:37461 [Term] id: CHEBI:37457 name: phenanthryl hydrogen sulfates synonym: "phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:25964 [Term] id: CHEBI:37456 name: 1-phenanthryl hydrogen sulfate synonym: "1-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-1-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2c1ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2537488 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:19083 [Term] id: CHEBI:37458 name: 2-phenanthryl hydrogen sulfate synonym: "2-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-2-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2536510 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:19761 [Term] id: CHEBI:37459 name: 3-phenanthryl hydrogen sulfate synonym: "3-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2537525 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20185 [Term] id: CHEBI:37460 name: 4-phenanthryl hydrogen sulfate synonym: "4-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-4-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2537431 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20470 [Term] id: CHEBI:37461 name: 9-phenanthryl hydrogen sulfate synonym: "9-phenanthryl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthren-9-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1cc2ccccc2c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:2288929 "Beilstein Registry Number" is_a: CHEBI:37457 relationship: is_conjugate_acid_of CHEBI:20832 [Term] id: CHEBI:25958 name: phenanthrenediyl bissulfates is_a: CHEBI:25961 is_a: CHEBI:37919 [Term] id: CHEBI:25953 name: 3,4-phenanthrenediyl bissulfate synonym: "3,4-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "phenanthrene-3,4-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-3,4-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0528 "UM-BBD compID" is_a: CHEBI:25958 relationship: has_functional_parent CHEBI:16760 [Term] id: CHEBI:25956 name: 9,10-phenanthrenediyl bissulfate synonym: "9,10-phenanthryl-disulfate" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-dihydrodiolsulfate conjugate" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/fC14H8O8S2/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:c0530 "UM-BBD compID" is_a: CHEBI:25958 relationship: has_functional_parent CHEBI:20814 [Term] id: CHEBI:35422 name: 4-nitrophenyl hydrogen sulfate synonym: "4-nitrophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "p-nitrophenol sulfate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "para-nitrophenyl sulfate" RELATED [ChemIDplus:] synonym: "sulfuric acid mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "C6H5NO6S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1080-04-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:37919 [Term] id: CHEBI:17675 name: Watasenia luciferin alt_id: CHEBI:22138 alt_id: CHEBI:12775 alt_id: CHEBI:10035 synonym: "4-{8-benzyl-3-oxo-2-[4-(sulfooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "8-(phenylmethyl)-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]-pyrazin-3(7H)-one" RELATED [IUBMB:] synonym: "watasemiluciferin" RELATED [ChEBI:] synonym: "Watasenia luciferin" EXACT [IntEnz:] synonym: "Watasenia luciferin" EXACT [KEGG COMPOUND:] synonym: "C26H21N3O9S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c5ccc(OS(O)(=O)=O)cc5)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/f/h31,34H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02894 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:37919 is_a: CHEBI:37847 relationship: has_functional_parent CHEBI:2311 is_a: CHEBI:25078 [Term] id: CHEBI:37862 name: O-sulfoamino acids is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:18103 name: L-tyrosine methyl ester 4-sulfate alt_id: CHEBI:13183 alt_id: CHEBI:6315 alt_id: CHEBI:21414 synonym: "methyl O-sulfo-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosine methyl ester 4-sulfate" EXACT [IntEnz:] synonym: "L-Tyrosine methyl ester 4-sulfate" EXACT [KEGG COMPOUND:] synonym: "C10H13NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04201 "KEGG COMPOUND" is_a: CHEBI:37862 is_a: CHEBI:21415 [Term] id: CHEBI:15829 name: L-serine O-sulfate alt_id: CHEBI:6302 alt_id: CHEBI:13168 alt_id: CHEBI:21388 synonym: "O-sulfonato-L-serine" RELATED [IUPAC:] synonym: "L-serine O-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Serine O-sulfate" RELATED [ChemIDplus:] synonym: "L-Serine O-sulfate" EXACT [KEGG COMPOUND:] synonym: "L-serine O-sulfate" EXACT [IntEnz:] synonym: "C3H7NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:626-69-7 "CAS Registry Number" xref: KEGG COMPOUND:C02703 "KEGG COMPOUND" is_a: CHEBI:37862 is_a: CHEBI:26649 [Term] id: CHEBI:21992 name: O(4')-sulfo-L-tyrosine is_a: CHEBI:27177 is_a: CHEBI:37862 [Term] id: CHEBI:37839 name: heterocyclyl sulfates is_a: CHEBI:25704 is_a: CHEBI:26819 [Term] id: CHEBI:17706 name: Renilla luciferyl sulfate alt_id: CHEBI:6558 alt_id: CHEBI:25079 alt_id: CHEBI:14533 synonym: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Luciferyl sulfate" RELATED [KEGG COMPOUND:] synonym: "luciferyl sulfate" RELATED [IntEnz:] synonym: "C26H21N3O5S" RELATED FORMULA [ChEBI:] synonym: "C26H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2cn3c(OS(O)(=O)=O)c(Cc4ccccc4)nc3c(Cc5ccccc5)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/f/h31H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02555 "KEGG COMPOUND" is_a: CHEBI:37839 relationship: has_functional_parent CHEBI:16531 [Term] id: CHEBI:2131 name: 5-methyl-3-isoxazolyl sulfate synonym: "5-Methyl-3-isoxazolyl sulfate" EXACT [KEGG COMPOUND:] synonym: "5-methylisoxazol-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(OS(O)(=O)=O)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1107973 "Beilstein Registry Number" xref: KEGG COMPOUND:C11105 "KEGG COMPOUND" is_a: CHEBI:37839 is_a: CHEBI:46813 [Term] id: CHEBI:4734 name: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate is_a: CHEBI:37947 is_a: CHEBI:37839 [Term] id: CHEBI:26959 name: thiocarboxylic esters def: "Compounds in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] is_a: CHEBI:35701 [Term] id: CHEBI:27743 name: (+)-2,3-Dienoyl fatty acyl thioesters alt_id: CHEBI:18434 alt_id: CHEBI:6 is_a: CHEBI:26959 [Term] id: CHEBI:38127 name: thiocarbamic esters is_a: CHEBI:26959 [Term] id: CHEBI:38128 name: monothiocarbamic esters is_a: CHEBI:38127 [Term] id: CHEBI:38130 name: brussalexin A synonym: "S-(1H-indol-3-ylmethyl) allylthiocarbamate" RELATED [ChEBI:] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate" RELATED [IUPAC:] synonym: "C13H14N2OS" RELATED FORMULA [ChEBI:] synonym: "C=CCNC(=O)SCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:38128 is_a: CHEBI:24797 [Term] id: CHEBI:34713 name: dimepiperate is_a: CHEBI:38128 is_a: CHEBI:48630 [Term] id: CHEBI:38129 name: dithiocarbamic esters is_a: CHEBI:38127 [Term] id: CHEBI:38119 name: brassinin synonym: "Brassinine" RELATED [ChemIDplus:] synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" RELATED [IUPAC:] synonym: "C11H12N2S2" RELATED FORMULA [ChEBI:] synonym: "CSC(=S)NCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:105748-59-2 "CAS Registry Number" xref: Beilstein:3611293 "Beilstein Registry Number" is_a: CHEBI:38129 is_a: CHEBI:24797 [Term] id: CHEBI:38533 name: S-methyl thioacetate synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethanethioic acid, S-methyl ester" RELATED [ChemIDplus:] synonym: "Methanethiol acetate" RELATED [ChemIDplus:] synonym: "Methyl thioacetate" RELATED [ChemIDplus:] synonym: "Methylthioacetate" RELATED [ChemIDplus:] synonym: "Thioacetic acid S-methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C3H6OS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6OS/c1-3(4)5-2/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1534-08-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1534-08-3 "CAS Registry Number" xref: Beilstein:1736664 "Beilstein Registry Number" is_a: CHEBI:26959 relationship: has_functional_parent CHEBI:16555 [Term] id: CHEBI:38534 name: 1-(methylsulfanyl)acetaldoxime synonym: "1-(Methylthio)acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "1-(Methylthio)acetaldoxime" RELATED [ChemIDplus:] synonym: "Methomyl oxime" RELATED [ChemIDplus:] synonym: "Methyl N-hydroxyacetimidothioate" RELATED [ChemIDplus:] synonym: "Methyl N-hydroxyethanimidothioate" RELATED [ChemIDplus:] synonym: "Methyl thioacetohydroxamate" RELATED [ChemIDplus:] synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13749-94-5 "CAS Registry Number" xref: Beilstein:1901214 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38533 is_a: CHEBI:22307 [Term] id: CHEBI:6835 name: methomyl synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "1-(Methylthio)ethylideneamino methylcarbamate" RELATED [ChemIDplus:] synonym: "Lannate" RELATED [ChemIDplus:] synonym: "Methomyl" EXACT [KEGG COMPOUND:] synonym: "Methomyl lannate" RELATED [NIST Chemistry WebBook:] synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" RELATED [ChemIDplus:] synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:16752-77-5 "CAS Registry Number" xref: KEGG COMPOUND:16752-77-5 "CAS Registry Number" xref: NIST Chemistry WebBook:16752-77-5 "CAS Registry Number" xref: Beilstein:2042050 "Beilstein Registry Number" xref: KEGG COMPOUND:C11196 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38534 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:25491 [Term] id: CHEBI:38548 name: thiodicarb synonym: "Bismethomyl thioether" RELATED [ChemIDplus:] synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" RELATED [ChemIDplus:] synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18N4O4S3" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/f/h11-12H" RELATED InChI [ChEBI:] xref: Beilstein:2015026 "Beilstein Registry Number" xref: ChemIDplus:59669-26-0 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:6835 is_a: CHEBI:16385 is_a: CHEBI:23003 is_a: CHEBI:33286 is_a: CHEBI:33904 [Term] id: CHEBI:42403 name: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate is_a: CHEBI:26959 is_a: CHEBI:24129 is_a: CHEBI:35727 is_a: CHEBI:22339 is_a: CHEBI:37143 [Term] id: CHEBI:33308 name: carboxylic esters alt_id: CHEBI:23028 alt_id: CHEBI:3408 alt_id: CHEBI:13204 def: "Esters of carboxylic acids." [] synonym: "carboxylic acid esters" RELATED [ChEBI:] synonym: "carboxylic esters" EXACT IUPAC_NAME [IUPAC:] synonym: "Carboxylic ester" RELATED [KEGG COMPOUND:] synonym: "carboxylic ester" RELATED [IntEnz:] synonym: "CO2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02391 "KEGG COMPOUND" is_a: CHEBI:35701 [Term] id: CHEBI:23003 name: carbamate esters synonym: "carbamate ester" RELATED [ChEBI:] synonym: "carbamates" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:17967 name: urethane alt_id: CHEBI:9892 alt_id: CHEBI:15295 alt_id: CHEBI:27225 synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl carbamate" RELATED [KEGG COMPOUND:] synonym: "Urethane" EXACT [KEGG COMPOUND:] synonym: "urethane" EXACT [IntEnz:] synonym: "carbamic acid ethyl ester" RELATED [ChEBI:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:51-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C01537 "KEGG COMPOUND" is_a: CHEBI:23003 is_a: CHEBI:25435 [Term] id: CHEBI:35812 name: oxfendazole synonym: "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "Fenbendazole sulfoxide" RELATED [ChEBI:] synonym: "OFDZ" RELATED [ChemIDplus:] synonym: "methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13N3O3S" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H" RELATED InChI [ChEBI:] xref: ChemIDplus:53716-50-0 "CAS Registry Number" xref: Beilstein:761290 "Beilstein Registry Number" is_a: CHEBI:35444 is_a: CHEBI:35813 is_a: CHEBI:22715 is_a: CHEBI:23003 [Term] id: CHEBI:27292 name: vinyl carbamate synonym: "carbamic acid, vinyl ester" RELATED [ChemIDplus:] synonym: "ethenyl carbamate" RELATED [ChemIDplus:] synonym: "vinyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:15805-73-9 "CAS Registry Number" xref: ChemIDplus:1921122 "Beilstein Registry Number" is_a: CHEBI:23003 [Term] id: CHEBI:7514 name: neostigmine is_a: CHEBI:23003 [Term] id: CHEBI:7516 name: neostigmine methyl sulfate relationship: has_functional_parent CHEBI:7514 is_a: CHEBI:37733 is_a: CHEBI:38018 [Term] id: CHEBI:16664 name: albendazole alt_id: CHEBI:2545 alt_id: CHEBI:13751 alt_id: CHEBI:22286 synonym: "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "5-(propylthio)-2-carbomethoxyaminobenzimidazole" RELATED [ChemIDplus:] synonym: "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate" RELATED [ChemIDplus:] synonym: "Albenza" RELATED [ChemIDplus:] synonym: "Eskazole" RELATED [ChemIDplus:] synonym: "Proftril" RELATED [ChemIDplus:] synonym: "Valbazen" RELATED [ChemIDplus:] synonym: "Zentel" RELATED [ChemIDplus:] synonym: "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Albendazole" EXACT [KEGG COMPOUND:] synonym: "albendazole" EXACT [IntEnz:] synonym: "C12H15N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: Beilstein:752696 "Beilstein Registry Number" xref: KEGG COMPOUND:54965-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01779 "KEGG COMPOUND" xref: ChemIDplus:54965-21-8 "CAS Registry Number" is_a: CHEBI:23003 is_a: CHEBI:22715 [Term] id: CHEBI:16959 name: albendazole S-oxide alt_id: CHEBI:22287 alt_id: CHEBI:13752 alt_id: CHEBI:2546 synonym: "(+-)-albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "Ricobendazole" RELATED [ChemIDplus:] synonym: "Rycobendazole" RELATED [ChemIDplus:] synonym: "albendazole oxide" RELATED [ChemIDplus:] synonym: "albendazole sulfoxide" RELATED [ChemIDplus:] synonym: "methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "albendazole S-oxide" EXACT [IntEnz:] synonym: "Albendazole S-oxide" EXACT [KEGG COMPOUND:] synonym: "C12H15N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: Beilstein:677664 "Beilstein Registry Number" xref: ChemIDplus:54029-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C02809 "KEGG COMPOUND" is_a: CHEBI:35813 relationship: has_functional_parent CHEBI:16664 [Term] id: CHEBI:40763 name: (R)-albendazole S-oxide alt_id: CHEBI:38948 alt_id: CHEBI:40755 synonym: "methyl {5-[(R)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1/f/h13,15H" RELATED InChI [ChEBI:] is_a: CHEBI:16959 relationship: is_enantiomer_of CHEBI:38950 [Term] id: CHEBI:38950 name: (S)-albendazole S-oxide synonym: "methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N3O3S" RELATED FORMULA [ChEBI:] synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] is_a: CHEBI:16959 relationship: is_enantiomer_of CHEBI:40763 [Term] id: CHEBI:40050 name: amprenavir alt_id: CHEBI:2684 alt_id: CHEBI:40043 synonym: "(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate" RELATED [ChemIDplus:] synonym: "Agenerase" RELATED [ChemIDplus:] synonym: "Amprenavir" EXACT [KEGG COMPOUND:] synonym: "Amprenavir" EXACT [KEGG DRUG:] synonym: "C25H35N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:10126027 "Beilstein Registry Number" xref: ChemIDplus:161814-49-9 "CAS Registry Number" xref: KEGG COMPOUND:161814-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C08086 "KEGG COMPOUND" xref: KEGG DRUG:D00894 "KEGG DRUG" is_a: CHEBI:47020 is_a: CHEBI:35660 is_a: CHEBI:35358 is_a: CHEBI:36044 is_a: CHEBI:23003 [Term] id: CHEBI:10100 name: zafirlukast synonym: "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide" RELATED [ChEBI:] synonym: "Accolate" RELATED BRAND_NAME [KEGG DRUG:] synonym: "cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate" RELATED [ChemIDplus:] synonym: "cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "zafirlukast" RELATED INN [ChemIDplus:] synonym: "C31H33N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)/f/h32-33H" RELATED InChI [ChEBI:] xref: ChemIDplus:107753-78-6 "CAS Registry Number" xref: KEGG COMPOUND:107753-78-6 "CAS Registry Number" xref: Beilstein:3641829 "Beilstein Registry Number" xref: KEGG COMPOUND:C07206 "KEGG COMPOUND" xref: KEGG DRUG:D00411 "KEGG DRUG" xref: DrugBank:DB00549 "DrugBank" is_a: CHEBI:24828 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:25357 name: mitomycins is_a: CHEBI:24853 is_a: CHEBI:38303 is_a: CHEBI:23003 is_a: CHEBI:36141 [Term] id: CHEBI:27504 name: mitomycin C alt_id: CHEBI:6953 alt_id: CHEBI:25356 synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus:] synonym: "Ametycine" RELATED [ChemIDplus:] synonym: "MMC" RELATED [ChemIDplus:] synonym: "Mitocin-C" RELATED [ChemIDplus:] synonym: "Mutamycin" RELATED [ChemIDplus:] synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mitomycin" RELATED [KEGG COMPOUND:] synonym: "Mitomycin C" EXACT [KEGG COMPOUND:] synonym: "C15H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3570056 "Beilstein Registry Number" xref: KEGG COMPOUND:50-07-7 "CAS Registry Number" xref: KEGG COMPOUND:C06681 "KEGG COMPOUND" xref: ChemIDplus:50-07-7 "CAS Registry Number" is_a: CHEBI:25357 [Term] id: CHEBI:2555 name: aldicarb synonym: "(1E)-2-Methyl-1-(([(methylamino)carbonyl]oxy)imino)-2-(methylsulfanyl)propane" RELATED [NIST Chemistry WebBook:] synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aldicarb" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)O\\N=C\\C(C)(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:116-06-3 "CAS Registry Number" xref: KEGG COMPOUND:116-06-3 "CAS Registry Number" xref: NIST Chemistry WebBook:116-06-3 "CAS Registry Number" xref: Beilstein:2046931 "Beilstein Registry Number" xref: KEGG COMPOUND:C11015 "KEGG COMPOUND" is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38462 is_a: CHEBI:22153 is_a: CHEBI:25491 [Term] id: CHEBI:38463 name: alanycarb synonym: "ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate" RELATED [IUPAC:] synonym: "ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H25N3O4S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\\N=C(\\C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-" RELATED InChI [ChEBI:] xref: ChemIDplus:83130-01-2 "CAS Registry Number" is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38462 is_a: CHEBI:33286 is_a: CHEBI:25491 [Term] id: CHEBI:2653 name: aminocarb synonym: "4-(Dimethylamino)-3-cresyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-(Dimethylamino)-3-methylphenol methyl carbamate" RELATED [NIST Chemistry WebBook:] synonym: "4-(Dimethylamino)-m-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-(dimethylamino)-3-methylphenyl N-methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminocarb" EXACT [KEGG COMPOUND:] synonym: "Matacil" RELATED [KEGG COMPOUND:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(N(C)C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:2032-59-9 "CAS Registry Number" xref: KEGG COMPOUND:2032-59-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2032-59-9 "CAS Registry Number" xref: Beilstein:2808681 "Beilstein Registry Number" xref: KEGG COMPOUND:C11071 "KEGG COMPOUND" is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38462 relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:33904 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:34556 name: bendiocarb synonym: "2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" RELATED [ChEBI:] synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "Bendiocarb" EXACT [KEGG COMPOUND:] synonym: "C11H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2OC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1315404 "Beilstein Registry Number" xref: ChemIDplus:22781-23-3 "CAS Registry Number" xref: KEGG COMPOUND:22781-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C14433 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:33286 [Term] id: CHEBI:3014 name: benfuracarb synonym: "N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester" RELATED [ChemIDplus:] synonym: "Aminofuracarb" RELATED [ChemIDplus:] synonym: "Benfuracarb" EXACT [KEGG COMPOUND:] synonym: "ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:82560-54-1 "CAS Registry Number" xref: KEGG COMPOUND:82560-54-1 "CAS Registry Number" xref: Beilstein:8347990 "Beilstein Registry Number" xref: KEGG COMPOUND:C11073 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38830 is_a: CHEBI:33286 [Term] id: CHEBI:38465 name: butocarboxim synonym: "(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane" RELATED [NIST Chemistry WebBook:] synonym: "3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Afiline" RELATED [ChemIDplus:] synonym: "Butocarboxime" RELATED [ChemIDplus:] synonym: "C7H14N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)O\\N=C(\\C)C(C)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2087348 "Beilstein Registry Number" xref: ChemIDplus:34681-10-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:38469 is_a: CHEBI:33286 is_a: CHEBI:22153 [Term] id: CHEBI:38470 name: butoxycarboxim synonym: "3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus:] synonym: "3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "3-Mesylbutanone O-methylcarbamoyloxime" RELATED [ChemIDplus:] synonym: "N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Butoxycarboxime" RELATED [ChEBI:] synonym: "C7H14N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(C)C(C)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:34681-23-7 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:33286 [Term] id: CHEBI:3390 name: carbaryl synonym: "1-Naphthalenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "1-Naphthalenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "1-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "Carbaril" RELATED [KEGG COMPOUND:] synonym: "Carbaryl" EXACT [KEGG COMPOUND:] synonym: "N-Methyl-1-naphthyl carbamate" RELATED [ChemIDplus:] synonym: "N-Methyl-alpha-naphthylurethan" RELATED [ChemIDplus:] synonym: "Sevin" RELATED [ChemIDplus:] synonym: "alpha-Naphthyl N-methylcarbamate" RELATED [ChEBI:] synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:63-25-2 "CAS Registry Number" xref: NIST Chemistry WebBook:63-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C07491 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:35219 [Term] id: CHEBI:34611 name: carbofuran synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" RELATED [ChemIDplus:] synonym: "Carbofuran" EXACT [KEGG COMPOUND:] synonym: "Furadan" RELATED [ChemIDplus:] synonym: "C12H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1428746 "Beilstein Registry Number" xref: ChemIDplus:1563-66-2 "CAS Registry Number" xref: KEGG COMPOUND:1563-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1563-66-2 "CAS Registry Number" xref: Beilstein:8312603 "Beilstein Registry Number" xref: KEGG COMPOUND:C14291 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38830 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 is_a: CHEBI:25491 [Term] id: CHEBI:27953 name: physostigmine alt_id: CHEBI:8187 alt_id: CHEBI:26108 synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Antilirium" RELATED [ChemIDplus:] synonym: "Eserine" RELATED [KEGG DRUG:] synonym: "Physostol" RELATED [ChemIDplus:] synonym: "Physostigmine" EXACT [KEGG COMPOUND:] synonym: "C15H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c3cc(OC(=O)NC)ccc3N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:57-64-7 "CAS Registry Number" xref: Beilstein:91230 "Beilstein Registry Number" xref: KEGG DRUG:D00196 "KEGG DRUG" xref: DrugBank:DB00981 "DrugBank" xref: KEGG COMPOUND:57-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C06535 "KEGG COMPOUND" is_a: CHEBI:23003 relationship: is_part_of CHEBI:48883 is_a: CHEBI:38958 [Term] id: CHEBI:38483 name: ethiofencarb synonym: "2-((Ethylthio)methyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-((Ethylthio)methyl)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "2-[(ethylsulfanyl)methyl]phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Croneton" RELATED [ChemIDplus:] synonym: "alpha-(Ethylthio)-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "alpha-Ethylthio-o-tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2973224 "Beilstein Registry Number" xref: ChemIDplus:29973-13-5 "CAS Registry Number" is_a: CHEBI:38461 is_a: CHEBI:38462 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38487 is_a: CHEBI:33286 [Term] id: CHEBI:34304 name: fenobucarb synonym: "2-(1-methylpropyl)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sec-Butylphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2-sec-Butylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "BPMC" RELATED [KEGG COMPOUND:] synonym: "Fenobucarb" EXACT [KEGG COMPOUND:] synonym: "Methylcarbamic acid o-sec-butylphenyl ester" RELATED [ChemIDplus:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1OC(=O)NC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2052332 "Beilstein Registry Number" xref: ChemIDplus:3766-81-2 "CAS Registry Number" xref: KEGG COMPOUND:3766-81-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3766-81-2 "CAS Registry Number" xref: KEGG COMPOUND:C14425 "KEGG COMPOUND" is_a: CHEBI:38461 is_a: CHEBI:38462 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:34303 is_a: CHEBI:33286 is_a: CHEBI:24527 [Term] id: CHEBI:38491 name: formetanate synonym: "3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester" RELATED [ChemIDplus:] synonym: "C11H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(c1)N=CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:22259-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:22259-30-9 "CAS Registry Number" xref: Beilstein:2807600 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:38493 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38504 name: furathiocarb synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate" RELATED [ChemIDplus:] synonym: "Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate" RELATED [ChemIDplus:] synonym: "Deltanit" RELATED [ChemIDplus:] synonym: "butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:65907-30-4 "CAS Registry Number" xref: Beilstein:8396473 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:38830 is_a: CHEBI:33286 [Term] id: CHEBI:38505 name: isoprocarb synonym: "2-(1-Methylethyl)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "2-(propan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isopropylphenyl methylcarbamate" RELATED [IUPAC:] synonym: "N-Methyl-2-isopropylphenylcarbam" RELATED [NIST Chemistry WebBook:] synonym: "o-Cumenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Cumenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "o-Isopropylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C11H15NO2" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)Oc1ccccc1C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1875020 "Beilstein Registry Number" xref: ChemIDplus:2631-40-5 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38506 is_a: CHEBI:33286 [Term] id: CHEBI:38508 name: methiocarb synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-xylyl methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)c(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1881431 "Beilstein Registry Number" xref: ChemIDplus:2032-65-7 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38509 is_a: CHEBI:33904 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 [Term] id: CHEBI:38537 name: metolcarb synonym: "3-Methylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3-methylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dicresyl N-methylcarbamate" RELATED [NIST Chemistry WebBook:] synonym: "Metacrate" RELATED [ChemIDplus:] synonym: "Methylcarbamic acid m-tolyl ester" RELATED [ChemIDplus:] synonym: "m-Cresyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Cresyl ester of N-methylcarbamic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Cresyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Methylphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Tolyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "m-Tolyl methylcarbamate" RELATED [ChemIDplus:] synonym: "C9H11NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1129-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1129-41-5 "CAS Registry Number" xref: Beilstein:2045865 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:17231 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38539 name: oxamyl synonym: "2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime" RELATED [NIST Chemistry WebBook:] synonym: "Dioxamyl" RELATED [ChemIDplus:] synonym: "N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide" RELATED [NIST Chemistry WebBook:] synonym: "S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate" RELATED [ChemIDplus:] synonym: "S-Methyl N',N'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidate" RELATED [ChemIDplus:] synonym: "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13N3O3S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)ON=C(SC)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2050910 "Beilstein Registry Number" xref: ChemIDplus:23135-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23135-22-0 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:22153 is_a: CHEBI:35444 is_a: CHEBI:33286 [Term] id: CHEBI:8248 name: pirimicarb synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester" RELATED [ChemIDplus:] synonym: "Pirimicarb" EXACT [KEGG COMPOUND:] synonym: "C11H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:23103-98-2 "CAS Registry Number" xref: KEGG COMPOUND:23103-98-2 "CAS Registry Number" xref: Beilstein:663442 "Beilstein Registry Number" xref: KEGG COMPOUND:C11079 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:38544 is_a: CHEBI:33286 is_a: CHEBI:38338 [Term] id: CHEBI:34938 name: propoxur synonym: "2-(1-methylethoxy)phenyl methylcarbamate" RELATED [IUPAC:] synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Isopropoxyphenyl N-methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "2-Isopropoxyphenyl methylcarbamate" RELATED [ChemIDplus:] synonym: "Aprocarb" RELATED [KEGG COMPOUND:] synonym: "Baygon" RELATED [ChemIDplus:] synonym: "Propoxur" EXACT [KEGG COMPOUND:] synonym: "C11H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccccc1OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:114-26-1 "CAS Registry Number" xref: KEGG COMPOUND:114-26-1 "CAS Registry Number" xref: NIST Chemistry WebBook:114-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C14334 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38547 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38549 name: thiofanox synonym: "1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime" RELATED [NIST Chemistry WebBook:] synonym: "3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dacamox" RELATED [ChemIDplus:] synonym: "Thiofanocarb" RELATED [ChemIDplus:] synonym: "C9H18N2O2S" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)ON=C(CSC)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2329756 "Beilstein Registry Number" xref: ChemIDplus:39196-18-4 "CAS Registry Number" xref: NIST Chemistry WebBook:39196-18-4 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 is_a: CHEBI:37733 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:38564 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:35048 name: xylylcarb synonym: "3,4-Dimethylphenol methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4-Dimethylphenyl methylcarbamate" RELATED [KEGG COMPOUND:] synonym: "3,4-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Meobal" RELATED [KEGG COMPOUND:] synonym: "Methylcarbamic acid 3,4-xylyl ester" RELATED [ChemIDplus:] synonym: "Xylylcarb" EXACT [KEGG COMPOUND:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)Oc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2047375 "Beilstein Registry Number" xref: ChemIDplus:2425-10-7 "CAS Registry Number" xref: KEGG COMPOUND:2425-10-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2425-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C14579 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:23003 is_a: CHEBI:38461 relationship: has_functional_parent CHEBI:45379 relationship: has_functional_parent CHEBI:39839 is_a: CHEBI:33286 [Term] id: CHEBI:38718 name: mecarbam synonym: "O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate" RELATED [ChemIDplus:] synonym: "ethyl {[(diethoxyphosphorothioyl)sulfanyl]acetyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO5PS2" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)NC(=O)CSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO5PS2/c1-4-13-9(12)10-8(11)7-18-16(17,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1888011 "Beilstein Registry Number" xref: ChemIDplus:2595-54-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:23003 [Term] id: CHEBI:38476 name: carbosulfan synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibutylaminosulfenylcarbofuran" RELATED [ChemIDplus:] synonym: "C20H32N2O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:1397995 "Beilstein Registry Number" xref: ChemIDplus:55285-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:55285-14-8 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:38830 is_a: CHEBI:23003 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:25491 [Term] id: CHEBI:38893 name: 2,3,5-trimethylphenyl methylcarbamate synonym: "CNC(=O)Oc1cc(C)cc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:38570 is_a: CHEBI:23003 relationship: is_part_of CHEBI:38569 [Term] id: CHEBI:38894 name: 3,4,5-trimethylphenyl methylcarbamate synonym: "CNC(=O)Oc1cc(C)c(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:23003 relationship: is_part_of CHEBI:38569 [Term] id: CHEBI:38571 name: XMC synonym: "3,5-Dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xmc" RELATED [ChemIDplus:] synonym: "3,5-Xylenol, methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylenyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl N-methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-Xylyl methylcarbamate" RELATED [ChemIDplus:] synonym: "3,5-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylcarbamic acid 3,5-xylyl ester" RELATED [ChemIDplus:] synonym: "N-Methyl-3,5-xylyl carbamate" RELATED [ChemIDplus:] synonym: "C10H13NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)Oc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2655-14-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2655-14-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:45379 is_a: CHEBI:38461 is_a: CHEBI:23003 is_a: CHEBI:38462 relationship: has_functional_parent CHEBI:38572 is_a: CHEBI:33286 [Term] id: CHEBI:40059 name: (3S)-1-\{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl\}-4,4-dimethylpyrrolidin-3-yl \{(1S)-1-[1-hydroxy-2-oxo-2-\{[(1R)-1-phenylethyl]amino\}ethyl]pentyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46766 is_a: CHEBI:46813 [Term] id: CHEBI:39981 name: (3S)-tetrahydrofuran-3-yl (1R,2S)-3-[4-((1R)-2-\{[(S)-amino(hydroxy)methyl]oxy\}-2,3-dihydro-1H-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate relationship: has_parent_hydride CHEBI:41921 is_a: CHEBI:23003 is_a: CHEBI:38275 is_a: CHEBI:47020 [Term] id: CHEBI:40922 name: N-ethoxycarbonyl-D-phenylalanylprolyl-2-(4-aminobutyl)hydrazine is_a: CHEBI:26273 is_a: CHEBI:23003 is_a: CHEBI:46783 [Term] id: CHEBI:40707 name: benzyl 2-[N'-(4-aminobutyl)hydrazinocarbonyl]pyrrolidine-1-carboxylate is_a: CHEBI:23003 is_a: CHEBI:46783 [Term] id: CHEBI:43497 name: N(1)-[(3R)-1-((2S)-2-\{[(benzyloxy)carbonyl]amino\}-4-methylpentyl)-4-oxopyrrolidin-3-yl]-N(2)-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:23003 is_a: CHEBI:38275 is_a: CHEBI:46775 [Term] id: CHEBI:41313 name: allyl \{(1S)-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:38260 is_a: CHEBI:46809 is_a: CHEBI:46940 [Term] id: CHEBI:45985 name: tert-butyl \{1-[2-(1-formylpropyl)-3-methanesulfonylaminopyrrolidine-1-carbonyl]-2-methylpropyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46766 is_a: CHEBI:35358 is_a: CHEBI:22939 [Term] id: CHEBI:39882 name: (1R)-2,2-dimethyl-1-(\{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl\}methyl)propyl (1S)-1-\{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl\}pentylcarbamate is_a: CHEBI:23003 is_a: CHEBI:38329 is_a: CHEBI:37143 is_a: CHEBI:46810 [Term] id: CHEBI:40146 name: benzyl \{(1S)-5-amino-1-[(S)-hydroxy(5-\{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl\}-1,2,4-oxadiazol-3-yl)methyl]pentyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:46809 is_a: CHEBI:46845 is_a: CHEBI:46917 [Term] id: CHEBI:39666 name: 1-[2-hydroxy-4-(2-hydroxy-5-methylcyclopentylcarbamoyl)-5-phenylpentyl]-4-(3-pyridin-3-ylpropionyl)piperazine-2-(N-tert-butyl)carboxamide is_a: CHEBI:23003 is_a: CHEBI:46845 is_a: CHEBI:46853 [Term] id: CHEBI:39621 name: 2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate is_a: CHEBI:23003 is_a: CHEBI:38338 is_a: CHEBI:46920 [Term] id: CHEBI:41643 name: 1,4-bis-[(Z)-2-carboxy-2-methyl-1,3-dioxan-5-yloxycarbonyl]piperazine is_a: CHEBI:23003 is_a: CHEBI:46922 is_a: CHEBI:46927 [Term] id: CHEBI:40430 name: (1S,3R,7S,8S,8aR)-8-(2-\{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl\}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate is_a: CHEBI:46952 is_a: CHEBI:23003 is_a: CHEBI:25477 [Term] id: CHEBI:44189 name: (1R)-2-[(cyanomethyl)amino]-1-(\{[2-(difluoromethoxy)benzyl]sulfonyl\}methyl)-2-oxoethyl morpholine-4-carboxylate is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:18379 is_a: CHEBI:29347 is_a: CHEBI:23003 [Term] id: CHEBI:38811 name: 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one synonym: "6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone" RELATED [ChemIDplus:] synonym: "6-Chloro-3-(hydroxymethyl)benzoxazol-2(3H)-one" RELATED [ChemIDplus:] synonym: "6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "OCN1C(=O)Oc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2" RELATED InChI [ChEBI:] xref: Beilstein:1111149 "Beilstein Registry Number" xref: ChemIDplus:2275-07-2 "CAS Registry Number" is_a: CHEBI:36683 is_a: CHEBI:23003 is_a: CHEBI:46700 [Term] id: CHEBI:8121 name: phosalone synonym: "3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone" RELATED [NIST Chemistry WebBook:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Agria 1060 A" RELATED [KEGG COMPOUND:] synonym: "Phosalone" EXACT [KEGG COMPOUND:] synonym: "Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "C12H15ClNO4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2310-17-0 "CAS Registry Number" xref: KEGG COMPOUND:2310-17-0 "CAS Registry Number" xref: Beilstein:694650 "Beilstein Registry Number" xref: KEGG COMPOUND:C11028 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:25705 is_a: CHEBI:46700 is_a: CHEBI:23003 [Term] id: CHEBI:46414 name: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl \{(1S,2R)-1-benzyl-2-hydroxy-3-[\{[4-(hydroxymethyl)phenyl]sulfonyl\}(2-methylpropyl)amino]propyl\}carbamate alt_id: CHEBI:46413 alt_id: CHEBI:42890 is_a: CHEBI:47783 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:39911 name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-\{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl\}propyl]carbamate is_a: CHEBI:47790 is_a: CHEBI:38298 is_a: CHEBI:38418 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:39487 name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-\{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino\}-1-benzyl-2-hydroxypropyl]carbamate is_a: CHEBI:47790 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:43024 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-\{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-1-benzyl-2-hydroxypropyl]carbamate is_a: CHEBI:47020 is_a: CHEBI:46940 is_a: CHEBI:26455 is_a: CHEBI:23003 [Term] id: CHEBI:47631 name: GS-8373 synonym: "[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc3ccc(OCP(O)(O)=O)cc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1/f/h30,34-35H" RELATED InChI [ChEBI:] is_a: CHEBI:47790 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:23003 is_a: CHEBI:35358 [Term] id: CHEBI:43631 name: (3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate is_a: CHEBI:46940 is_a: CHEBI:26455 is_a: CHEBI:23003 is_a: CHEBI:47020 [Term] id: CHEBI:43763 name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate is_a: CHEBI:47020 is_a: CHEBI:24922 is_a: CHEBI:26455 is_a: CHEBI:23003 [Term] id: CHEBI:48494 name: methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20N2O6" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)/f/h16H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48496 is_a: CHEBI:23003 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:45895 [Term] id: CHEBI:48483 name: methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)/f/h26H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45895 [Term] id: CHEBI:48484 name: methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxyquinolin-6-yl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)-2-propenoate" RELATED [Patent:] synonym: "C24H24N2O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-15H,1-4H3,(H,26,28)/f/h26H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:23003 relationship: has_functional_parent CHEBI:45895 relationship: has_functional_parent CHEBI:17123 [Term] id: CHEBI:48493 name: methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate synonym: "methyl 3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate" RELATED [Patent:] synonym: "methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:28044 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:45895 is_a: CHEBI:23003 [Term] id: CHEBI:47642 name: 4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl\}carbamate is_a: CHEBI:23003 is_a: CHEBI:26151 [Term] id: CHEBI:43927 name: 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl {8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE" RELATED [MSDchem:] synonym: "Mf 268" RELATED [ChemIDplus:] synonym: "C28H46N4O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c3cc(OC(=O)NCCCCCCCCN4C[C@H](C)O[C@H](C)C4)ccc3N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: ChemIDplus:154619-51-9 "CAS Registry Number" is_a: CHEBI:38785 relationship: has_functional_parent CHEBI:48845 is_a: CHEBI:23003 [Term] id: CHEBI:43401 name: benzyl \{(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl\}carbamate is_a: CHEBI:38099 is_a: CHEBI:23003 [Term] id: CHEBI:43489 name: benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino\}-3-methylbutyl]-1,3-thiazol-4-yl\}carbonyl)hydrazino]carbonyl\}-3-methylbutyl]carbamate is_a: CHEBI:35363 is_a: CHEBI:38418 is_a: CHEBI:23003 [Term] id: CHEBI:43106 name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate is_a: CHEBI:38418 is_a: CHEBI:25529 is_a: CHEBI:23003 [Term] id: CHEBI:49203 name: torcetrapib synonym: "(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester" RELATED [ChEBI:] synonym: "ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25F9N2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:262352-17-0 "CAS Registry Number" xref: KEGG DRUG:D06195 "KEGG DRUG" is_a: CHEBI:26513 is_a: CHEBI:23003 is_a: CHEBI:35821 is_a: CHEBI:37143 is_a: CHEBI:49205 [Term] id: CHEBI:3015 name: benomyl synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" RELATED [ChemIDplus:] synonym: "1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol" RELATED [ChemIDplus:] synonym: "Benlate" RELATED [KEGG COMPOUND:] synonym: "Benomyl" EXACT [KEGG COMPOUND:] synonym: "methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17804-35-2 "CAS Registry Number" xref: Beilstein:825455 "Beilstein Registry Number" xref: KEGG COMPOUND:C10896 "KEGG COMPOUND" is_a: CHEBI:35443 is_a: CHEBI:46984 is_a: CHEBI:22715 is_a: CHEBI:23003 [Term] id: CHEBI:27441 name: D-prephenyl lactate alt_id: CHEBI:4225 alt_id: CHEBI:21069 is_a: CHEBI:33308 [Term] id: CHEBI:47622 name: acetate esters alt_id: CHEBI:13244 alt_id: CHEBI:22189 alt_id: CHEBI:2406 alt_id: CHEBI:13799 synonym: "acetyl esters" RELATED [ChEBI:] synonym: "Acetic ester" RELATED [KEGG COMPOUND:] synonym: "Acetyl ester" RELATED [KEGG COMPOUND:] synonym: "acetyl ester" RELATED [IntEnz:] synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01883 "KEGG COMPOUND" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:47692 name: 2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl\}ethyl acetate is_a: CHEBI:38338 relationship: has_parent_hydride CHEBI:35468 is_a: CHEBI:47622 is_a: CHEBI:36683 [Term] id: CHEBI:40142 name: butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetate relationship: has_functional_parent CHEBI:40208 is_a: CHEBI:47622 [Term] id: CHEBI:8082 name: phenyl acetate synonym: "Acetic acid,phenyl ester" RELATED [KEGG COMPOUND:] synonym: "Acetylphenol" RELATED [KEGG COMPOUND:] synonym: "Phenol acetate" RELATED [ChemIDplus:] synonym: "Phenyl acetate" EXACT [KEGG COMPOUND:] synonym: "phenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:122-79-2 "CAS Registry Number" xref: NIST Chemistry WebBook:122-79-2 "CAS Registry Number" xref: Beilstein:636458 "Beilstein Registry Number" xref: KEGG COMPOUND:C00548 "KEGG COMPOUND" is_a: CHEBI:47622 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:27750 name: ethyl acetate alt_id: CHEBI:23989 alt_id: CHEBI:2389 alt_id: CHEBI:42244 synonym: "1-acetoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-CO-O-CH3" RELATED [IUPAC:] synonym: "Essigester" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeureethylester" RELATED [ChEBI:] synonym: "Ethylacetat" RELATED [ChEBI:] synonym: "Ethylazetat" RELATED [ChEBI:] synonym: "acetic acid ethyl ester" RELATED [ChemIDplus:] synonym: "acetic acid, ethyl ester" RELATED [ChemIDplus:] synonym: "acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethane" RELATED [ChemIDplus:] synonym: "ethyl acetic ester" RELATED [NIST Chemistry WebBook:] synonym: "ethyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "vinegar naphtha" RELATED [UM-BBD:] synonym: "Ethyl acetate" EXACT [KEGG COMPOUND:] synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYL ACETATE" EXACT [MSDchem:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:141-78-6 "CAS Registry Number" xref: Gmelin:26306 "Gmelin Registry Number" xref: Beilstein:506104 "Beilstein Registry Number" xref: ChemIDplus:141-78-6 "CAS Registry Number" xref: UM-BBD:c0036 "UM-BBD compID" xref: KEGG COMPOUND:141-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C00849 "KEGG COMPOUND" xref: MSDchem:EEE "MSDchem" is_a: CHEBI:47622 is_a: CHEBI:48358 [Term] id: CHEBI:37674 name: 17-O-acetylajmaline synonym: "17-O-acetylajmaline" EXACT [IntEnz:] synonym: "21alpha-hydroxyajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H28N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]34)c6ccccc6N(C)[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18-,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:28462 is_a: CHEBI:47622 [Term] id: CHEBI:17384 name: 17-O-acetylnorajmaline alt_id: CHEBI:29465 alt_id: CHEBI:780 alt_id: CHEBI:11335 synonym: "21alpha-hydroxy-22-norajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-O-Acetylnorajmaline" EXACT [KEGG COMPOUND:] synonym: "17-O-acetylnorajmaline" EXACT [IntEnz:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]34)c6ccccc6N[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17-,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11809 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:7621 is_a: CHEBI:47622 [Term] id: CHEBI:16791 name: vinorine alt_id: CHEBI:9989 alt_id: CHEBI:15310 synonym: "22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinorine" EXACT [KEGG COMPOUND:] synonym: "vinorine" EXACT [IntEnz:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]24)c6ccccc6N=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11807 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28462 is_a: CHEBI:47622 [Term] id: CHEBI:16408 name: vomilenine alt_id: CHEBI:15317 alt_id: CHEBI:27312 alt_id: CHEBI:10021 synonym: "21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vomilenine" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])N([C@H](O)\\C1=C\\C)[C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]24)c6ccccc6N=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6880-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C01761 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16791 [Term] id: CHEBI:17372 name: 1,2-dihydrovomilenine alt_id: CHEBI:503 alt_id: CHEBI:11155 synonym: "21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:] synonym: "2-beta-(R)-1,2-Dihydrovomilenine" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydrovomilenine" EXACT [IntEnz:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]3([H])N([C@H](O)\\C1=C\\C)[C@H]4C[C@@]5([C@H](OC(C)=O)[C@@H]24)c6ccccc6N[C@@]35[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,18-,19+,20+,21+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11808 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16408 [Term] id: CHEBI:38576 name: triazamate synonym: "Triazuron" RELATED [ChemIDplus:] synonym: "ethyl {[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H22N4O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112143-82-5 "CAS Registry Number" is_a: CHEBI:38462 relationship: has_parent_hydride CHEBI:35550 is_a: CHEBI:38577 is_a: CHEBI:47622 is_a: CHEBI:35683 [Term] id: CHEBI:46916 name: vinyl acetate synonym: "1-acetoxyethylene" RELATED [ChemIDplus:] synonym: "Essigsaeurevinylester" RELATED [ChEBI:] synonym: "Vinylacetat" RELATED [NIST Chemistry WebBook:] synonym: "Vinylazetat" RELATED [ChEBI:] synonym: "acetic acid ethenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid vinyl ester" RELATED [NIST Chemistry WebBook:] synonym: "acetoxyethene" RELATED [ChemIDplus:] synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethenyl ethanoate" RELATED [NIST Chemistry WebBook:] synonym: "vinyl acetate" EXACT [ChemIDplus:] synonym: "vinyl ethanoate" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-05-4 "CAS Registry Number" xref: NIST Chemistry WebBook:108-05-4 "CAS Registry Number" xref: Beilstein:1209327 "Beilstein Registry Number" xref: Beilstein:4290704 "Beilstein Registry Number" is_a: CHEBI:47622 [Term] id: CHEBI:16487 name: benzyl cetraxate alt_id: CHEBI:23083 alt_id: CHEBI:13958 alt_id: CHEBI:3564 synonym: "4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyl cetraxate" EXACT [IntEnz:] synonym: "Cetraxate benzyl ester" RELATED [KEGG COMPOUND:] synonym: "C24H29NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-" RELATED InChI [ChEBI:] xref: Beilstein:2789690 "Beilstein Registry Number" xref: KEGG COMPOUND:C03256 "KEGG COMPOUND" is_a: CHEBI:33308 is_a: CHEBI:23084 [Term] id: CHEBI:25000 name: lactones def: "Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "Lacton" RELATED [ChEBI:] synonym: "Lakton" RELATED [ChEBI:] synonym: "Laktone" RELATED [ChEBI:] synonym: "lactona" RELATED [IUPAC:] synonym: "lactonas" RELATED [IUPAC:] synonym: "lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "lactones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23444 is_a: CHEBI:33308 is_a: CHEBI:38104 [Term] id: CHEBI:23140 name: chlorodienelactones is_a: CHEBI:25000 is_a: CHEBI:36683 [Term] id: CHEBI:16211 name: cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:12794 alt_id: CHEBI:10467 alt_id: CHEBI:23282 synonym: "(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [IntEnz:] synonym: "cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "cis-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1\\OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1366698 "Beilstein Registry Number" xref: KEGG COMPOUND:115793-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C04706 "KEGG COMPOUND" xref: UM-BBD:c0293 "UM-BBD compID" relationship: has_functional_parent CHEBI:18371 is_a: CHEBI:38122 is_a: CHEBI:23140 [Term] id: CHEBI:16773 name: trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide alt_id: CHEBI:10708 alt_id: CHEBI:27045 alt_id: CHEBI:12861 synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [IntEnz:] synonym: "trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "trans-2-Chlorodienelactone" RELATED [KEGG COMPOUND:] synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [ChEBI:] synonym: "trans-2-chlorodienelactone" RELATED [ChEBI:] synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1/OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:22752-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C04729 "KEGG COMPOUND" xref: ChEBI:c0291 "UM-BBD compID" relationship: has_functional_parent CHEBI:38107 is_a: CHEBI:38122 is_a: CHEBI:23140 [Term] id: CHEBI:19296 name: 2,3,5-trichlorodienelactone is_a: CHEBI:23140 [Term] id: CHEBI:18946 name: delta-lactones synonym: "1,5-lactone" RELATED [ChEBI:] synonym: "1,5-lactones" RELATED [ChEBI:] synonym: "delta-lactona" RELATED [ChEBI:] synonym: "delta-lactonas" RELATED [ChEBI:] synonym: "delta-lactone" RELATED [ChEBI:] is_a: CHEBI:25000 [Term] id: CHEBI:16545 name: 5-valerolactone alt_id: CHEBI:2127 alt_id: CHEBI:12166 alt_id: CHEBI:20632 synonym: "tetrahydro-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Valerolactone" EXACT [KEGG COMPOUND:] synonym: "delta-Valerolactone" RELATED [KEGG COMPOUND:] synonym: "5-valerolactone" EXACT [IntEnz:] synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:542-28-9 "CAS Registry Number" xref: KEGG COMPOUND:542-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C02240 "KEGG COMPOUND" is_a: CHEBI:18946 [Term] id: CHEBI:37965 name: 2H-pyran-2-one alt_id: CHEBI:26450 alt_id: CHEBI:37964 synonym: "pyran-2-one" RELATED [ChEBI:] synonym: "2-Pyranone" RELATED [ChemIDplus:] synonym: "2-Pyrone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-2,4-pentadienoic acid delta-lactone" RELATED [ChemIDplus:] synonym: "alpha-Pyrone" RELATED [NIST Chemistry WebBook:] synonym: "Coumalin" RELATED [NIST Chemistry WebBook:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1OC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:1511 "Beilstein Registry Number" xref: ChemIDplus:504-31-4 "CAS Registry Number" xref: NIST Chemistry WebBook:504-31-4 "CAS Registry Number" is_a: CHEBI:37963 is_a: CHEBI:18946 [Term] id: CHEBI:38237 name: prosolanapyrones synonym: "prosolanapyrone" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:37965 [Term] id: CHEBI:38236 name: prosolanapyrone I synonym: "4-methoxy-3-methyl-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O3" RELATED FORMULA [ChEBI:] synonym: "COC1=C(C)C(=O)OC(\\C=C\\CCCC\\C=C\\C=C\\C)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+" RELATED InChI [ChEBI:] xref: Beilstein:6927312 "Beilstein Registry Number" is_a: CHEBI:38237 [Term] id: CHEBI:38238 name: prosolanapyrone II synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(CO)C(=O)OC(\\C=C\\CCCC\\C=C\\C=C\\C)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+" RELATED InChI [ChEBI:] xref: Beilstein:7212825 "Beilstein Registry Number" is_a: CHEBI:38237 [Term] id: CHEBI:16458 name: triacetate lactone alt_id: CHEBI:15254 alt_id: CHEBI:9660 alt_id: CHEBI:27087 synonym: "4-hydroxy-6-methyl-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "triacetate lactone" EXACT [IntEnz:] synonym: "4-Hydroxy-6-methyl-2-pyrone" RELATED [KEGG COMPOUND:] synonym: "Triacetate lactone" EXACT [KEGG COMPOUND:] synonym: "4-hydroxy-6-methyl-2-pyrone" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(O)=CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:675-10-5 "CAS Registry Number" xref: KEGG COMPOUND:C02752 "KEGG COMPOUND" is_a: CHEBI:37963 is_a: CHEBI:18946 [Term] id: CHEBI:488 name: 1,2-campholide synonym: "1,2-Campholide" EXACT [KEGG COMPOUND:] synonym: "1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C2CCC1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:120056 "Beilstein Registry Number" xref: KEGG COMPOUND:C02108 "KEGG COMPOUND" is_a: CHEBI:18946 [Term] id: CHEBI:50360 name: (-)-1,2-campholide synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3824 "Beilstein Registry Number" is_a: CHEBI:488 [Term] id: CHEBI:18130 name: (-)-5-oxo-1,2-campholide alt_id: CHEBI:12149 alt_id: CHEBI:20617 alt_id: CHEBI:2111 synonym: "(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-1,2-campholide" RELATED [IntEnz:] synonym: "5-Oxo-1,2-campholide" RELATED [KEGG COMPOUND:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02952 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:50360 is_a: CHEBI:50361 [Term] id: CHEBI:16871 name: 4-pyridoxolactone alt_id: CHEBI:12044 alt_id: CHEBI:20475 alt_id: CHEBI:1929 synonym: "4-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pyridoxolactone" EXACT [IntEnz:] synonym: "4-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C2COC(=O)C2=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:140752 "Beilstein Registry Number" xref: ChemIDplus:4753-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C00971 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17405 is_a: CHEBI:38197 is_a: CHEBI:25000 [Term] id: CHEBI:37581 name: gamma-lactones alt_id: CHEBI:18937 alt_id: CHEBI:541 alt_id: CHEBI:13194 alt_id: CHEBI:22971 synonym: "gamma-Laktone" RELATED [ChEBI:] synonym: "gamma-lactona" RELATED [ChEBI:] synonym: "gamma-lactonas" RELATED [ChEBI:] synonym: "gamma-lactone" RELATED [ChEBI:] synonym: "1,4-lactones" RELATED [ChEBI:] synonym: "1,4-Lactone" RELATED [KEGG COMPOUND:] synonym: "a 1,4-lactone" RELATED [IntEnz:] synonym: "butyrolactones" RELATED [ChEBI:] is_a: CHEBI:25000 [Term] id: CHEBI:36437 name: angelica lactone synonym: "5-methylfuran-2-one" RELATED [ChemIDplus:] synonym: "angelica lactone" EXACT [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1333-38-6 "CAS Registry Number" is_a: CHEBI:37581 [Term] id: CHEBI:36433 name: alpha-angelica lactone synonym: "4-hydroxy-3-pentenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxypent-3-enoic acid lactone" RELATED [ChemIDplus:] synonym: "5-methyl-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylfuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(2)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Angelicalacton" RELATED [ChEBI:] synonym: "alpha-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "alpha-angelicalactone" RELATED [ChemIDplus:] synonym: "beta,gamma-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-methyl-beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:108394 "Beilstein Registry Number" xref: ChemIDplus:591-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:591-12-8 "CAS Registry Number" xref: Gmelin:719829 "Gmelin Registry Number" is_a: CHEBI:36437 relationship: is_tautomer_of CHEBI:36436 relationship: has_functional_parent CHEBI:38120 is_a: CHEBI:22960 [Term] id: CHEBI:36436 name: beta-angelica lactone synonym: "2-penten-4-olide" RELATED [ChemIDplus:] synonym: "4-hydroxy-2-pentenoic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "4-hydroxypent-2-enoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-Angelicalacton" RELATED [ChEBI:] synonym: "beta-angelica lactone" EXACT [NIST Chemistry WebBook:] synonym: "beta-angelicalactone" RELATED [ChEBI:] synonym: "alpha,beta-angelica lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-methyl-alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:108058 "Beilstein Registry Number" xref: Gmelin:1217804 "Gmelin Registry Number" xref: ChemIDplus:591-11-7 "CAS Registry Number" xref: NIST Chemistry WebBook:591-11-7 "CAS Registry Number" is_a: CHEBI:36437 relationship: is_tautomer_of CHEBI:36433 relationship: has_functional_parent CHEBI:38118 is_a: CHEBI:22960 [Term] id: CHEBI:36443 name: (R)-5-methylfuran-2(5H)-one synonym: "(5R)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4291217 "Beilstein Registry Number" xref: Beilstein:4657447 "Beilstein Registry Number" is_a: CHEBI:36436 relationship: is_enantiomer_of CHEBI:36444 [Term] id: CHEBI:36444 name: (S)-5-methylfuran-2(5H)-one synonym: "(5S)-5-methylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4291218 "Beilstein Registry Number" xref: Beilstein:4291219 "Beilstein Registry Number" is_a: CHEBI:36436 relationship: is_enantiomer_of CHEBI:36443 [Term] id: CHEBI:38085 name: phthalide is_a: CHEBI:37581 is_a: CHEBI:38831 [Term] id: CHEBI:1458 name: (Z)-3-butylidene-7-hydroxyphthalide synonym: "(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one" RELATED [ChEBI:] synonym: "3-Butylidene-7-hydroxyphthalide" RELATED [KEGG COMPOUND:] synonym: "C12H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC\\C=C1/OC(=O)c2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-" RELATED InChI [ChEBI:] xref: Beilstein:3544588 "Beilstein Registry Number" xref: KEGG COMPOUND:93236-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C09921 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38085 [Term] id: CHEBI:34914 name: phenolphthalein is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:38085 [Term] id: CHEBI:47617 name: 4,5,6,7-tetrachlorophthalide relationship: has_functional_parent CHEBI:38085 is_a: CHEBI:36683 [Term] id: CHEBI:1237 name: oxazolidin-2-one is_a: CHEBI:38329 is_a: CHEBI:37581 is_a: CHEBI:24995 [Term] id: CHEBI:36439 name: alpha'-angelica lactone synonym: "5-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylene-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "dihydro-5-methylenefuran-2(3H)-one" RELATED [ChemIDplus:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "C=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:10008-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:10008-73-8 "CAS Registry Number" xref: Beilstein:1560870 "Beilstein Registry Number" is_a: CHEBI:22950 is_a: CHEBI:37581 [Term] id: CHEBI:22950 name: butan-4-olides is_a: CHEBI:37581 is_a: CHEBI:47016 [Term] id: CHEBI:42639 name: gamma-butyrolactone alt_id: CHEBI:42636 alt_id: CHEBI:18871 synonym: "GAMMA-BUTYROLACTONE" EXACT [MSDchem:] synonym: "1,2-butanolide" RELATED [UM-BBD:] synonym: "1,4-Butanolide" RELATED [UM-BBD:] synonym: "4-Butyrolactone" RELATED [UM-BBD:] synonym: "4-Deoxytetronic acid" RELATED [UM-BBD:] synonym: "4-Hydroxybutyric acid lactone" RELATED [UM-BBD:] synonym: "gamma-butanolactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxybutyric acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxybutyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "Butyrolactone" RELATED [UM-BBD:] synonym: "dihydro-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O2" RELATED FORMULA [UM-BBD:] synonym: "O=C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01770 "KEGG COMPOUND" xref: MSDchem:GBL "MSDchem" xref: ChemIDplus:96-48-0 "CAS Registry Number" xref: NIST Chemistry WebBook:96-48-0 "CAS Registry Number" xref: ChEBI:c0033 "UM-BBD compID" is_a: CHEBI:22950 [Term] id: CHEBI:37394 name: podorhizol synonym: "(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H24O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]2([C@H](O)c1cc(OC)c(OC)c(OC)c1)[C@H](COC2=O)Cc3ccc4OCOc4c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:59366-91-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:42639 is_a: CHEBI:38298 [Term] id: CHEBI:17289 name: homoserine lactone alt_id: CHEBI:11522 alt_id: CHEBI:30656 alt_id: CHEBI:19468 alt_id: CHEBI:1017 synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-gamma-butyrolactone" RELATED [ChEBI:] synonym: "Hsl" RELATED [IUPAC:] synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminobutan-4-olide" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1192-20-7 "CAS Registry Number" xref: Beilstein:80584 "Beilstein Registry Number" xref: KEGG COMPOUND:C02926 "KEGG COMPOUND" is_a: CHEBI:17889 is_a: CHEBI:22950 [Term] id: CHEBI:30657 name: D-homoserine lactone synonym: "(3S)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:80585 "Beilstein Registry Number" is_a: CHEBI:17289 [Term] id: CHEBI:30655 name: L-homoserine lactone synonym: "(3R)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-homoserine lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:80586 "Beilstein Registry Number" is_a: CHEBI:17289 [Term] id: CHEBI:27908 name: 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one alt_id: CHEBI:20268 alt_id: CHEBI:1745 is_a: CHEBI:22950 [Term] id: CHEBI:16719 name: (R)-pantolactone alt_id: CHEBI:351 alt_id: CHEBI:18699 alt_id: CHEBI:11007 alt_id: CHEBI:18698 synonym: "(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone" RELATED [KEGG COMPOUND:] synonym: "(R)-Pantolactone" EXACT [KEGG COMPOUND:] synonym: "(R)-Pantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "(R)-pantolactone" EXACT [IntEnz:] synonym: "(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone" RELATED [ChEBI:] synonym: "(R)-pantolactone" EXACT [ChEBI:] synonym: "(R)-pantoyl lactone" RELATED [ChEBI:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:599-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01012 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18697 is_a: CHEBI:22950 [Term] id: CHEBI:39460 name: xi,xi-pilocarpine synonym: "3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CCC1C(COC1=O)Cc2cncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:86186 "Beilstein Registry Number" is_a: CHEBI:24780 is_a: CHEBI:22950 [Term] id: CHEBI:39459 name: isopilocarpine synonym: "rel-(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] xref: Beilstein:86192 "Beilstein Registry Number" is_a: CHEBI:39460 [Term] id: CHEBI:39458 name: (+)-isopilocarpine synonym: "(+)-isopilocarpine" EXACT [ChemIDplus:] synonym: "(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-isopilocarpine" RELATED [ChemIDplus:] synonym: "beta-pilocarpine" RELATED [ChemIDplus:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@H](COC1=O)Cc2cncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:531-35-1 "CAS Registry Number" xref: Beilstein:86188 "Beilstein Registry Number" is_a: CHEBI:39459 relationship: is_enantiomer_of CHEBI:39461 [Term] id: CHEBI:39461 name: (-)-isopilocarpine synonym: "(3S,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1[C@@H](COC1=O)Cc2cncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:86189 "Beilstein Registry Number" is_a: CHEBI:39459 relationship: is_enantiomer_of CHEBI:39458 [Term] id: CHEBI:39462 name: pilocarpine synonym: "rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] xref: Beilstein:86191 "Beilstein Registry Number" is_a: CHEBI:39460 [Term] id: CHEBI:8207 name: (+)-pilocarpine synonym: "(+)-pilocarpine" EXACT [NIST Chemistry WebBook:] synonym: "(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone" RELATED [ChemIDplus:] synonym: "(3S-cis)-3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "Pilocarpine" RELATED [KEGG COMPOUND:] synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1[C@H](COC1=O)Cc2cncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:86187 "Beilstein Registry Number" xref: ChemIDplus:92-13-7 "CAS Registry Number" xref: KEGG COMPOUND:92-13-7 "CAS Registry Number" xref: NIST Chemistry WebBook:92-13-7 "CAS Registry Number" xref: KEGG COMPOUND:C07474 "KEGG COMPOUND" is_a: CHEBI:39456 is_a: CHEBI:39462 relationship: is_enantiomer_of CHEBI:39464 [Term] id: CHEBI:39464 name: (-)-pilocarpine synonym: "(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16N2O2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H]1[C@@H](COC1=O)Cc2cncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:86190 "Beilstein Registry Number" is_a: CHEBI:39462 relationship: is_enantiomer_of CHEBI:8207 [Term] id: CHEBI:48569 name: gamma-valerolactone synonym: "4-Hydroxypentanoic acid lactone" RELATED [ChemIDplus:] synonym: "4-Hydroxyvaleric acid lactone" RELATED [ChemIDplus:] synonym: "4-Methyl-4-hydroxybutanoic acid lactone" RELATED [ChemIDplus:] synonym: "4-Methyl-gamma-butyrolactone" RELATED [NIST Chemistry WebBook:] synonym: "4-Pentanolide" RELATED [ChemIDplus:] synonym: "4-Valerolactone" RELATED [ChemIDplus:] synonym: "5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Pentanolactone" RELATED [NIST Chemistry WebBook:] synonym: "dihydro-5-methyl-2(3H)-furanone," RELATED [NIST Chemistry WebBook:] synonym: "gamma-Pentalactone" RELATED [ChemIDplus:] synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-29-2 "CAS Registry Number" xref: Beilstein:80420 "Beilstein Registry Number" is_a: CHEBI:22950 is_a: CHEBI:35617 [Term] id: CHEBI:48570 name: (R)-gamma-valerolactone synonym: "(+)-(R)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(+)-(R)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(5R)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-gamma-valerolactone" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3648300 "Beilstein Registry Number" xref: Beilstein:4655990 "Beilstein Registry Number" is_a: CHEBI:48569 relationship: is_enantiomer_of CHEBI:48571 [Term] id: CHEBI:48571 name: (S)-gamma-valerolactone synonym: "(5S)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(S)-5-methyl-2-oxotetrahydrofuran" RELATED [ChEBI:] synonym: "(-)-(S)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "(S)-(-)-gamma-valerolactone" RELATED [ChEBI:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3536337 "Beilstein Registry Number" xref: Beilstein:80421 "Beilstein Registry Number" is_a: CHEBI:48569 relationship: is_enantiomer_of CHEBI:48570 [Term] id: CHEBI:22960 name: butenolides is_a: CHEBI:37581 is_a: CHEBI:24129 [Term] id: CHEBI:28906 name: protoanemonin alt_id: CHEBI:20447 alt_id: CHEBI:8585 synonym: "5-methylene-2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "5-methylenefuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "Protoanemonin" EXACT [KEGG COMPOUND:] synonym: "cis-4-Methylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "C5H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:105670 "Beilstein Registry Number" xref: ChemIDplus:108-28-1 "CAS Registry Number" xref: NIST Chemistry WebBook:108-28-1 "CAS Registry Number" xref: UM-BBD:c0298 "UM-BBD compID" xref: KEGG COMPOUND:108-28-1 "CAS Registry Number" xref: KEGG COMPOUND:C07090 "KEGG COMPOUND" is_a: CHEBI:22960 [Term] id: CHEBI:23730 name: 5-oxo-2-furylacetic acids is_a: CHEBI:35871 is_a: CHEBI:22960 [Term] id: CHEBI:16106 name: 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:19344 alt_id: CHEBI:11437 alt_id: CHEBI:905 synonym: "(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [IntEnz:] synonym: "2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(Cl)OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04625 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:23730 [Term] id: CHEBI:17337 name: 2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:11539 alt_id: CHEBI:1039 alt_id: CHEBI:19499 synonym: "(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [IntEnz:] synonym: "2-Chloro-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "2-chloro-5-oxo-2,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "5-chloro-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(Cl)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04522 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:23730 [Term] id: CHEBI:18080 name: 5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:934 alt_id: CHEBI:11450 alt_id: CHEBI:19379 alt_id: CHEBI:12150 synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "2-Oxo-2,5-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-4-hydroxyisocrotonolactone" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "Muconolactone" RELATED [KEGG COMPOUND:] synonym: "5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [IntEnz:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:114448 "Beilstein Registry Number" xref: Beilstein:81229 "Beilstein Registry Number" xref: KEGG COMPOUND:6666-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C04105 "KEGG COMPOUND" xref: ChemIDplus:6666-46-2 "CAS Registry Number" is_a: CHEBI:23730 [Term] id: CHEBI:48068 name: (S)-5-oxo-2,5-dihydro-2-furylacetic acid alt_id: CHEBI:34016 alt_id: CHEBI:39431 synonym: "(+)-Muconolactone" RELATED [KEGG COMPOUND:] synonym: "(S)-5-Oxo-2,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "(S)-5-oxo-2,5-dihydrofuran-2-acetic acid" RELATED [IntEnz:] synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C[C@@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:81227 "Beilstein Registry Number" xref: KEGG COMPOUND:C14610 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:48069 is_a: CHEBI:18080 [Term] id: CHEBI:48069 name: (R)-5-oxo-2,5-dihydro-2-furylacetic acid synonym: "[(2R)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H]1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:81228 "Beilstein Registry Number" is_a: CHEBI:18080 relationship: is_enantiomer_of CHEBI:48068 [Term] id: CHEBI:16993 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid alt_id: CHEBI:19491 alt_id: CHEBI:11534 alt_id: CHEBI:1033 alt_id: CHEBI:19493 synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid" RELATED [ChemIDplus:] synonym: "carboxymuconolactone" RELATED [ChemIDplus:] synonym: "4-carboxymuconolactone" RELATED [ChEBI:] synonym: "5-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "gamma-carboxymuconolactone" RELATED [ChEBI:] synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid" EXACT [IntEnz:] synonym: "2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "gamma-Carboxymuconolactone" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/f/h8,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:13249-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C01278 "KEGG COMPOUND" xref: Beilstein:1373472 "Beilstein Registry Number" is_a: CHEBI:36055 is_a: CHEBI:23730 [Term] id: CHEBI:49030 name: (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid synonym: "(2R)-2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1/f/h8,11H" RELATED InChI [ChEBI:] is_a: CHEBI:16993 [Term] id: CHEBI:16989 name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid alt_id: CHEBI:1464 alt_id: CHEBI:11759 alt_id: CHEBI:19971 synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid" RELATED [IntEnz:] synonym: "4-carboxy-2,5-dihydro-2-oxofuran-5-acetate" RELATED [ChEBI:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1OC(=O)C=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04553 "KEGG COMPOUND" is_a: CHEBI:36055 is_a: CHEBI:23730 [Term] id: CHEBI:18267 name: 5-oxo-4,5-dihydro-2-furylacetic acid alt_id: CHEBI:11923 alt_id: CHEBI:11871 alt_id: CHEBI:20269 alt_id: CHEBI:1239 synonym: "(5-oxo-4,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-4,5-dihydro-2-furylacetic acid" EXACT [IntEnz:] synonym: "3-oxoadipate enol-lactone" RELATED [ChEBI:] synonym: "5-oxo-4,5-dihydrofuran-2-acetate" RELATED [ChEBI:] synonym: "2-Oxo-2,3-dihydrofuran-5-acetate" RELATED [KEGG COMPOUND:] synonym: "3-Oxoadipate enol-lactone" RELATED [KEGG COMPOUND:] synonym: "4,5-Dihydro-5-oxofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "5-Oxo-4,5-dihydrofuran-2-acetate" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03586 "KEGG COMPOUND" is_a: CHEBI:23730 [Term] id: CHEBI:28947 name: (5-oxo-3-sulfo-2,5-dihydrofuran-2-yl)acetic acid alt_id: CHEBI:1939 synonym: "OC(=O)CC1OC(=O)C=C1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O7S/c7-5(8)1-3-4(14(10,11)12)2-6(9)13-3/h2-3H,1H2,(H,7,8)(H,10,11,12)/f/h7,10H" RELATED InChI [ChEBI:] is_a: CHEBI:33551 is_a: CHEBI:23730 [Term] id: CHEBI:16766 name: 4-carboxymethyl-4-methylbut-2-en-1,4-olide alt_id: CHEBI:20448 alt_id: CHEBI:20329 alt_id: CHEBI:11971 alt_id: CHEBI:1799 synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxymethyl-5-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "4-methylmuconolactone" RELATED [ChEBI:] synonym: "4-methylmuconolactone" RELATED [ChEBI:] synonym: "4-carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [IntEnz:] synonym: "4-Carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "4-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(CC(O)=O)OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: ChEBI:c0209 "UM-BBD compID" xref: KEGG COMPOUND:C04559 "KEGG COMPOUND" is_a: CHEBI:23730 [Term] id: CHEBI:16754 name: 4-carboxymethyl-3-methylbut-2-en-1,4-olide alt_id: CHEBI:20328 alt_id: CHEBI:11970 alt_id: CHEBI:1798 synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxymethyl-4-methylfuran-2(5H)-one" RELATED [ChEBI:] synonym: "3-methylmuconolactone" RELATED [ChEBI:] synonym: "4-carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [IntEnz:] synonym: "3-Methylmuconolactone" RELATED [KEGG COMPOUND:] synonym: "4-Carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)OC1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04558 "KEGG COMPOUND" is_a: CHEBI:23730 [Term] id: CHEBI:11972 name: 4-carboxymethylenebut-2-en-4-olide synonym: "(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxymethylenebut-2-en-4-olide" EXACT [IntEnz:] synonym: "C6H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C1OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:3111 "Beilstein Registry Number" is_a: CHEBI:22960 [Term] id: CHEBI:18371 name: cis-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:10478 alt_id: CHEBI:23299 synonym: "(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5-oxo-2(5H)-furanylidene)acetic acid" RELATED [ChemIDplus:] synonym: "4-Carboxymethylenebut-2-en-4-olide" RELATED [KEGG COMPOUND:] synonym: "cis-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1\\OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:3649017 "Beilstein Registry Number" xref: KEGG COMPOUND:3374-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C04431 "KEGG COMPOUND" xref: ChemIDplus:3374-46-7 "CAS Registry Number" xref: UM-BBD:c0299 "UM-BBD compID" is_a: CHEBI:11972 [Term] id: CHEBI:38107 name: trans-4-carboxymethylenebut-2-en-4-olide alt_id: CHEBI:32358 alt_id: CHEBI:27058 synonym: "trans-4-Carboxymethylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:] synonym: "(2Z)-(5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C1/OC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1364582 "Beilstein Registry Number" xref: KEGG COMPOUND:C12838 "KEGG COMPOUND" xref: UM-BBD:c0146 "UM-BBD compID" is_a: CHEBI:11972 [Term] id: CHEBI:38122 name: 2-chloro-4-carboxymethylenebut-2-en-1,4-olide synonym: "(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:22960 [Term] id: CHEBI:19374 name: 2-chloro-4-carboxy(chloro)methylenebut-2-en-4-olide is_a: CHEBI:22960 [Term] id: CHEBI:38118 name: but-2-en-4-olide synonym: "2(5H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-buten-4-olide" RELATED [ChemIDplus:] synonym: "2-butenolide" RELATED [ChemIDplus:] synonym: "2-oxo-2,5-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-2-butenoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha,beta-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hydroxycrotonic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "butenolide" RELATED [ChemIDplus:] synonym: "furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1OCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:383585 "Beilstein Registry Number" xref: ChemIDplus:497-23-4 "CAS Registry Number" xref: NIST Chemistry WebBook:497-23-4 "CAS Registry Number" xref: Gmelin:773828 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:38120 is_a: CHEBI:22960 [Term] id: CHEBI:38120 name: but-3-en-4-olide synonym: "2(3H)-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-furanone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxo-2,3-dihydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-3-butenoic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-furanone" RELATED [NIST Chemistry WebBook:] synonym: "beta,gamma-crotonolactone" RELATED [NIST Chemistry WebBook:] synonym: "furan-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CC=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2" RELATED InChI [ChEBI:] xref: Beilstein:1362 "Beilstein Registry Number" xref: ChemIDplus:20825-71-2 "CAS Registry Number" xref: NIST Chemistry WebBook:20825-71-2 "CAS Registry Number" relationship: is_tautomer_of CHEBI:38118 is_a: CHEBI:22960 [Term] id: CHEBI:22669 name: aspulvinones is_a: CHEBI:26130 is_a: CHEBI:22960 [Term] id: CHEBI:17704 name: aspulvinone E alt_id: CHEBI:22666 alt_id: CHEBI:13863 alt_id: CHEBI:2891 synonym: "4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone E" EXACT [KEGG COMPOUND:] synonym: "C17H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C=C1)\\C=C2/OC(=O)C(=C2O)C3=CC=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:49637-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C02006 "KEGG COMPOUND" is_a: CHEBI:22669 [Term] id: CHEBI:28430 name: aspulvinone G alt_id: CHEBI:2892 alt_id: CHEBI:22667 is_a: CHEBI:22669 [Term] id: CHEBI:17099 name: aspulvinone H alt_id: CHEBI:13864 alt_id: CHEBI:2893 alt_id: CHEBI:22668 synonym: "4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Aspulvinone H" EXACT [KEGG COMPOUND:] synonym: "C27H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC1=CC(=CC=C1O)\\C=C2/OC(=O)C(=C2O)C3=CC(C\\C=C(\\C)C)=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:57744-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C02008 "KEGG COMPOUND" is_a: CHEBI:22669 [Term] id: CHEBI:8887 name: rofecoxib synonym: "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone" RELATED [ChemIDplus:] synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ceoxx" RELATED [ChemIDplus:] synonym: "Rofecoxib" EXACT [KEGG COMPOUND:] synonym: "Vioxx" RELATED [ChemIDplus:] synonym: "C17H14O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:162011-90-7 "CAS Registry Number" xref: KEGG COMPOUND:162011-90-7 "CAS Registry Number" xref: Beilstein:8269007 "Beilstein Registry Number" xref: KEGG COMPOUND:C07590 "KEGG COMPOUND" is_a: CHEBI:35850 is_a: CHEBI:22960 [Term] id: CHEBI:43473 name: (5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one is_a: CHEBI:22960 [Term] id: CHEBI:47186 name: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one is_a: CHEBI:22960 is_a: CHEBI:36683 is_a: CHEBI:25477 [Term] id: CHEBI:25106 name: macrolides def: "Macrocyclic lactones with a ring of twelve or more members." [] synonym: "Makrolid" RELATED [ChEBI:] synonym: "macrolide" RELATED [ChEBI:] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25000 is_a: CHEBI:26188 [Term] id: CHEBI:25105 name: macrolide antibiotic synonym: "Makrolidantibiotika" RELATED [ChEBI:] synonym: "macrolide antibiotics" RELATED [ChEBI:] is_a: CHEBI:25106 is_a: CHEBI:22582 [Term] id: CHEBI:23953 name: erythromycins is_a: CHEBI:25105 relationship: has_functional_parent CHEBI:23955 [Term] id: CHEBI:48923 name: erythromycin def: "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus)." [] synonym: "erythromycine" RELATED [ChEBI:] synonym: "eritromicina" RELATED [ChEBI:] xref: Patent:US2653899 "Patent" is_a: CHEBI:23953 [Term] id: CHEBI:42355 name: erythromycin A alt_id: CHEBI:4841 alt_id: CHEBI:42352 synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC:] synonym: "erythromycine" RELATED INN [ChemIDplus:] synonym: "eritromicina" RELATED INN [ChemIDplus:] synonym: "erythromycin" RELATED INN [ChemIDplus:] synonym: "erythromycinum" RELATED INN [ChemIDplus:] synonym: "Abomacetin" RELATED [KEGG COMPOUND:] synonym: "Erythromycin" RELATED [KEGG COMPOUND:] synonym: "Erythromycin A" EXACT [KEGG COMPOUND:] synonym: "ERYTHROMYCIN A" EXACT [MSDchem:] synonym: "C37H67NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:114-07-8 "CAS Registry Number" xref: Beilstein:75279 "Beilstein Registry Number" xref: KEGG DRUG:D00140 "KEGG DRUG" xref: DrugBank:DB00199 "DrugBank" xref: Patent:US2823203 "Patent" xref: KEGG COMPOUND:114-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C01912 "KEGG COMPOUND" xref: MSDchem:ERY "MSDchem" relationship: has_functional_parent CHEBI:48848 is_a: CHEBI:48923 [Term] id: CHEBI:48913 name: erythromycin A 2'-propanoate synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "erythromycin 2'-propanoate" RELATED [ChemIDplus:] synonym: "erythromycin 2'-propionate" RELATED [ChemIDplus:] synonym: "erythromycin propionate" RELATED [ChemIDplus:] synonym: "propionylerythromycin" RELATED [ChemIDplus:] synonym: "C40H71NO14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:134-36-1 "CAS Registry Number" xref: Beilstein:76686 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42355 relationship: is_part_of CHEBI:4846 is_a: CHEBI:48924 [Term] id: CHEBI:48844 name: roxithromycin def: "Semisynthetic derivative of erythromycin A." [] synonym: "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" RELATED [Patent:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6951235 "Beilstein Registry Number" xref: DrugBank:DB00778 "DrugBank" xref: Patent:FR2473525 "Patent" xref: Patent:US4349545 "Patent" relationship: has_functional_parent CHEBI:42355 is_a: CHEBI:48924 [Term] id: CHEBI:48935 name: (E)-roxithromycin alt_id: CHEBI:45437 alt_id: CHEBI:48846 def: "A major geometrical isomer of roxithromycin." [] synonym: "ROXITHROMYCIN" RELATED [MSDchem:] synonym: "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" RELATED [ChemIDplus:] synonym: "roxithromycin" RELATED INN [ChemIDplus:] synonym: "roxithromycine" RELATED INN [ChemIDplus:] synonym: "roxithromycinum" RELATED INN [ChemIDplus:] synonym: "roxitromicina" RELATED INN [ChemIDplus:] synonym: "C41H76N2O15" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N/OCOCCOC)\\[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:ROX "MSDchem" xref: Beilstein:5900029 "Beilstein Registry Number" xref: ChemIDplus:80214-83-1 "CAS Registry Number" is_a: CHEBI:48844 [Term] id: CHEBI:32109 name: (Z)-roxithromycin def: "A minor geometrical isomer of roxithromycin." [] synonym: "(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Roxithromycin" RELATED [KEGG COMPOUND:] synonym: "C41H76N2O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=N\\OCOCCOC)\\[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C13173 "KEGG COMPOUND" xref: KEGG DRUG:D01710 "KEGG DRUG" is_a: CHEBI:48844 [Term] id: CHEBI:28239 name: erythromycin E alt_id: CHEBI:23952 alt_id: CHEBI:4845 synonym: "(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1'',16-epoxyerythromycin" RELATED [ChemIDplus:] synonym: "Erythromycin E" EXACT [KEGG COMPOUND:] synonym: "C37H65NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:41451-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C06634 "KEGG COMPOUND" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:42355 [Term] id: CHEBI:28196 name: erythromycin B alt_id: CHEBI:23949 alt_id: CHEBI:4842 synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythromycin" RELATED [ChemIDplus:] synonym: "berythromycine" RELATED INN [ChemIDplus:] synonym: "beritromicina" RELATED INN [ChemIDplus:] synonym: "berythromycin" RELATED INN [ChemIDplus:] synonym: "berythromycinum" RELATED INN [ChemIDplus:] synonym: "Erythromycin B" EXACT [KEGG COMPOUND:] synonym: "C37H67NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5206722 "Beilstein Registry Number" xref: Beilstein:74652 "Beilstein Registry Number" xref: KEGG DRUG:D03098 "KEGG DRUG" xref: ChemIDplus:527-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C06653 "KEGG COMPOUND" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:27977 [Term] id: CHEBI:28672 name: erythromycin C alt_id: CHEBI:23950 alt_id: CHEBI:4843 synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3''-O-demethylerythromycin" RELATED [ChemIDplus:] synonym: "Erythromycin C" EXACT [KEGG COMPOUND:] synonym: "C36H65NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:75000 "Beilstein Registry Number" xref: ChemIDplus:1675-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C06616 "KEGG COMPOUND" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:48848 [Term] id: CHEBI:28331 name: erythromycin D alt_id: CHEBI:23951 alt_id: CHEBI:4844 synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythromycin D" EXACT [KEGG COMPOUND:] synonym: "C36H65NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8466359 "Beilstein Registry Number" xref: KEGG COMPOUND:C06633 "KEGG COMPOUND" is_a: CHEBI:48923 relationship: has_functional_parent CHEBI:27977 [Term] id: CHEBI:48924 name: erythromycin derivatives is_a: CHEBI:23953 [Term] id: CHEBI:4846 name: erythromycin estolate synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Eriscel" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eritroger" RELATED BRAND_NAME [ChemIDplus:] synonym: "Eromycin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:] synonym: "Erythromycin estorate" RELATED [KEGG COMPOUND:] synonym: "Estomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ilosone" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Lauromicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Marcoeritrex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Neo-erycinum" RELATED BRAND_NAME [ChemIDplus:] synonym: "PELS" RELATED [ChemIDplus:] synonym: "Roxomicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Stellamicina" RELATED BRAND_NAME [ChemIDplus:] synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" RELATED [ChemIDplus:] synonym: "erythromycin propionate, compound with dodecyl sulfate" RELATED [ChemIDplus:] synonym: "lauryl sulfate propionyl erythromycin ester" RELATED [ChemIDplus:] synonym: "monopropionylerythromycin laurylsulfate" RELATED [Patent:] synonym: "propionic acid, 2'-ester with erythromycin, dodecyl sulfate" RELATED [ChemIDplus:] synonym: "propionylerythromycin lauryl sulfate" RELATED [ChemIDplus:] synonym: "C40H71NO14.C12H26O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1/f/h;13H" RELATED InChI [ChEBI:] xref: ChemIDplus:3521-62-8 "CAS Registry Number" xref: KEGG COMPOUND:3521-62-8 "CAS Registry Number" xref: Beilstein:3897327 "Beilstein Registry Number" xref: KEGG COMPOUND:C08031 "KEGG COMPOUND" xref: KEGG DRUG:D00851 "KEGG DRUG" xref: Patent:US3000874 "Patent" is_a: CHEBI:23924 is_a: CHEBI:38012 is_a: CHEBI:48924 [Term] id: CHEBI:17658 name: tylosin alt_id: CHEBI:15275 alt_id: CHEBI:9787 alt_id: CHEBI:27172 alt_id: CHEBI:46150 synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "tylosin" EXACT [IntEnz:] synonym: "Tylosin" EXACT [KEGG COMPOUND:] synonym: "C46H77NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1401-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C01457 "KEGG COMPOUND" is_a: CHEBI:25106 is_a: CHEBI:25105 [Term] id: CHEBI:39221 name: macrolide pesticide is_a: CHEBI:25105 [Term] id: CHEBI:39218 name: macrolide acaricide is_a: CHEBI:39216 is_a: CHEBI:39221 [Term] id: CHEBI:39219 name: avermectin acaricide is_a: CHEBI:39218 is_a: CHEBI:39220 [Term] id: CHEBI:39214 name: abamectin def: "Mixture of 80% avermectin B1a and 20% avermectin B1b." [] synonym: "Abamectin" EXACT [ChemIDplus:] synonym: "Agri-Mek" RELATED [ChemIDplus:] synonym: "Avid" RELATED [ChemIDplus:] synonym: "MK 936" RELATED [ChemIDplus:] synonym: "Zephyr" RELATED [ChemIDplus:] synonym: "avermectin B1" RELATED [ChemIDplus:] xref: ChemIDplus:71751-41-2 "CAS Registry Number" is_a: CHEBI:39213 is_a: CHEBI:39219 is_a: CHEBI:39217 [Term] id: CHEBI:29534 name: avermectin B1a synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Avermectin B1a" EXACT [KEGG COMPOUND:] synonym: "abamectin component B1a" RELATED [ChemIDplus:] synonym: "C48H72O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C5/CO[C@]6([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]7(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C7)[C@]56O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3645625 "Beilstein Registry Number" xref: ChemIDplus:65195-55-3 "CAS Registry Number" xref: KEGG COMPOUND:65195-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C11983 "KEGG COMPOUND" relationship: is_part_of CHEBI:39214 is_a: CHEBI:50344 [Term] id: CHEBI:29537 name: avermectin B1b synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "Avermectin B1b" EXACT [KEGG COMPOUND:] synonym: "abamectin component B1b" RELATED [ChemIDplus:] synonym: "C47H70O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C5/CO[C@]6([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]7(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C7)[C@]56O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:65195-56-4 "CAS Registry Number" xref: KEGG COMPOUND:65195-56-4 "CAS Registry Number" xref: Beilstein:8399072 "Beilstein Registry Number" xref: KEGG COMPOUND:C11967 "KEGG COMPOUND" relationship: is_part_of CHEBI:39214 is_a: CHEBI:50344 [Term] id: CHEBI:39222 name: milbemycin acaricide is_a: CHEBI:39224 is_a: CHEBI:39218 [Term] id: CHEBI:39225 name: milbemectin def: "Mixture of 70% of milbemycin A4 and 30% of milbemycin A3." [] is_a: CHEBI:39222 is_a: CHEBI:39223 [Term] id: CHEBI:39228 name: milbemycin A3 synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "milbemycin A3" EXACT [ChemIDplus:] synonym: "C31H44O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]5(CC[C@H](C)[C@@H](C)O5)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4282089 "Beilstein Registry Number" xref: ChemIDplus:51596-10-2 "CAS Registry Number" relationship: is_part_of CHEBI:39225 is_a: CHEBI:50345 [Term] id: CHEBI:39229 name: milbemycin A4 synonym: "(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H46O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]5(CC[C@H](C)[C@@H](CC)O5)O2)[C@]34O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4282366 "Beilstein Registry Number" xref: ChemIDplus:51596-11-3 "CAS Registry Number" relationship: is_part_of CHEBI:39225 is_a: CHEBI:50345 [Term] id: CHEBI:39209 name: macrolide insecticide is_a: CHEBI:39208 is_a: CHEBI:39221 [Term] id: CHEBI:39210 name: spinosyn insecticide is_a: CHEBI:39209 [Term] id: CHEBI:39211 name: spinosad def: "A mixture of spinosyn A and spinosyn D." [] synonym: "Spinosad" EXACT [ChemIDplus:] synonym: "Tracer" RELATED [ChemIDplus:] synonym: "Tracer Naturalyte" RELATED [ChemIDplus:] xref: ChemIDplus:168316-95-8 "CAS Registry Number" is_a: CHEBI:39210 [Term] id: CHEBI:9232 name: spinosyn D synonym: "(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "A 83543D" RELATED [ChemIDplus:] synonym: "Spinosyn D" EXACT [KEGG COMPOUND:] synonym: "C42H67NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]3([H])C=C4C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]4([H])[C@]3([H])C=C2C)O[C@H]5CC[C@@H]([C@@H](C)O5)N(C)C)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:131929-63-0 "CAS Registry Number" xref: KEGG COMPOUND:131929-63-0 "CAS Registry Number" xref: Beilstein:8181763 "Beilstein Registry Number" xref: KEGG COMPOUND:C11056 "KEGG COMPOUND" is_a: CHEBI:39207 relationship: is_part_of CHEBI:39211 is_a: CHEBI:39210 [Term] id: CHEBI:9230 name: spinosyn A synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "A 83543A" RELATED [ChemIDplus:] synonym: "Spinosyn A" EXACT [KEGG COMPOUND:] synonym: "lepicidin A" RELATED [ChemIDplus:] synonym: "C41H65NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]3([H])C=C4C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]4([H])[C@]3([H])C=C2)O[C@H]5CC[C@@H]([C@@H](C)O5)N(C)C)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:131929-60-7 "CAS Registry Number" xref: KEGG COMPOUND:131929-60-7 "CAS Registry Number" xref: Beilstein:6838034 "Beilstein Registry Number" xref: KEGG COMPOUND:C11054 "KEGG COMPOUND" is_a: CHEBI:39207 relationship: is_part_of CHEBI:39211 is_a: CHEBI:39210 [Term] id: CHEBI:39213 name: avermectin insecticide is_a: CHEBI:39209 is_a: CHEBI:39220 [Term] id: CHEBI:39230 name: emamectin def: "A mixture of emamectin B1a (major component) and emamectin B1b (minor component)." [] synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" RELATED [ChemIDplus:] synonym: "4''-epi-methylamino-4''-deoxyavermectin B1" RELATED [ChemIDplus:] synonym: "emamectin" EXACT [ChemIDplus:] xref: ChemIDplus:119791-41-2 "CAS Registry Number" xref: ChemIDplus:137335-79-6 "CAS Registry Number" is_a: CHEBI:39213 relationship: is_part_of CHEBI:39233 [Term] id: CHEBI:39231 name: emamectin B1a synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H75NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C5/CO[C@]6([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]7(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C7)[C@]56O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8671728 "Beilstein Registry Number" relationship: is_part_of CHEBI:39230 is_a: CHEBI:50346 [Term] id: CHEBI:39232 name: emamectin B1b synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" RELATED [IUPAC:] synonym: "C48H73NO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C5/CO[C@]6([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]7(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C7)[C@]56O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:39230 is_a: CHEBI:50346 [Term] id: CHEBI:39233 name: emamectin benzoate synonym: "(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate" RELATED [ChemIDplus:] synonym: "Emamectin benzoate" EXACT [ChemIDplus:] synonym: "MK 244" RELATED [ChemIDplus:] synonym: "Proclaim" RELATED [ChemIDplus:] synonym: "methylamino abamectin benzoate" RELATED [ChemIDplus:] xref: ChemIDplus:137512-74-4 "CAS Registry Number" xref: ChemIDplus:155569-91-8 "CAS Registry Number" is_a: CHEBI:39213 [Term] id: CHEBI:39223 name: milbemycin insecticide is_a: CHEBI:39224 is_a: CHEBI:39209 [Term] id: CHEBI:39220 name: avermectin pesticide is_a: CHEBI:39221 [Term] id: CHEBI:39224 name: milbemycin pesticide is_a: CHEBI:39221 [Term] id: CHEBI:48080 name: brefeldin A def: "A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity." [] synonym: "(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Brefeldin A" EXACT [ChemIDplus:] synonym: "ascotoxin" RELATED [ChemIDplus:] synonym: "cyanein" RELATED [ChemIDplus:] synonym: "decumbin" RELATED [ChemIDplus:] synonym: "C16H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:20350-15-6 "CAS Registry Number" xref: Beilstein:25191 "Beilstein Registry Number" xref: Beilstein:5282047 "Beilstein Registry Number" is_a: CHEBI:25105 [Term] id: CHEBI:25022 name: leucomycins is_a: CHEBI:25106 [Term] id: CHEBI:15906 name: demethylmacrocin alt_id: CHEBI:4398 alt_id: CHEBI:14109 alt_id: CHEBI:23609 synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside" RELATED [ChEBI:] synonym: "2'''-O-Demethyllactenocin" RELATED [KEGG COMPOUND:] synonym: "Demethylmacrocin" EXACT [KEGG COMPOUND:] synonym: "demethylmacrocin" EXACT [IntEnz:] synonym: "C44H73NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02400 "KEGG COMPOUND" is_a: CHEBI:25022 [Term] id: CHEBI:17371 name: macrocin alt_id: CHEBI:14551 alt_id: CHEBI:25104 alt_id: CHEBI:6626 synonym: "3(sup C)-O-Demethyltylosin" RELATED [ChemIDplus:] synonym: "Tylosin C" RELATED [ChemIDplus:] synonym: "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "macrocin" EXACT [IntEnz:] synonym: "Macrocin" EXACT [KEGG COMPOUND:] synonym: "C45H75NO17" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:11049-15-3 "CAS Registry Number" xref: ChemIDplus:6468979 "Beilstein Registry Number" xref: KEGG COMPOUND:11049-15-3 "CAS Registry Number" xref: KEGG COMPOUND:C00744 "KEGG COMPOUND" is_a: CHEBI:25022 [Term] id: CHEBI:25675 name: oligomycins is_a: CHEBI:20854 is_a: CHEBI:25106 [Term] id: CHEBI:28285 name: Oligomycin A alt_id: CHEBI:25674 alt_id: CHEBI:7750 is_a: CHEBI:25675 [Term] id: CHEBI:25661 name: oleandomycins is_a: CHEBI:25106 [Term] id: CHEBI:16869 name: oleandomycin alt_id: CHEBI:25659 alt_id: CHEBI:14682 alt_id: CHEBI:7737 synonym: "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Amimycin" RELATED [KEGG COMPOUND:] synonym: "Landomycin" RELATED [KEGG COMPOUND:] synonym: "Matromycin" RELATED [KEGG COMPOUND:] synonym: "Oleandomycin" EXACT [KEGG COMPOUND:] synonym: "Romicil" RELATED [KEGG COMPOUND:] synonym: "C35H61NO12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3922-90-5 "CAS Registry Number" xref: Beilstein:74476 "Beilstein Registry Number" xref: KEGG COMPOUND:3922-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C01946 "KEGG COMPOUND" is_a: CHEBI:25661 [Term] id: CHEBI:39207 name: spinosyns is_a: CHEBI:25106 [Term] id: CHEBI:9231 name: spinosyn B synonym: "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Spinosyn B" EXACT [KEGG COMPOUND:] synonym: "C40H63NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H](C[C@@]1([H])[C@]3([H])C=C4C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]4([H])[C@]3([H])C=C2)O[C@H]5CC[C@H](NC)[C@@H](C)O5)O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]6OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:131929-61-8 "CAS Registry Number" xref: Beilstein:4899260 "Beilstein Registry Number" xref: KEGG COMPOUND:C11055 "KEGG COMPOUND" is_a: CHEBI:39207 [Term] id: CHEBI:23955 name: erythronolides is_a: CHEBI:25106 [Term] id: CHEBI:28343 name: 3-O-alpha-mycarosylerythronolide B alt_id: CHEBI:19951 alt_id: CHEBI:1616 synonym: "(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4,5-dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" RELATED [ChemIDplus:] synonym: "Antibiotic A-31438" RELATED [ChemIDplus:] synonym: "3-O-Mycarosylerythronolide B" RELATED [KEGG COMPOUND:] synonym: "C28H50O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:34698-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C06630 "KEGG COMPOUND" is_a: CHEBI:23955 [Term] id: CHEBI:16089 name: 6-deoxyerythronolide B alt_id: CHEBI:2182 alt_id: CHEBI:41952 alt_id: CHEBI:12213 alt_id: CHEBI:20715 synonym: "(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,11-Trihydroxyerythranolid-9-one" RELATED [ChemIDplus:] synonym: "6,12-Dideoxy-erythronolide A" RELATED [ChemIDplus:] synonym: "6-Deoxyerythronolide B" EXACT [KEGG COMPOUND:] synonym: "6-DEOXYERYTHRONOLIDE B" EXACT [MSDchem:] synonym: "6-deoxyerythronolide B" EXACT [IntEnz:] synonym: "C21H38O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:15797-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C03240 "KEGG COMPOUND" xref: MSDchem:DEB "MSDchem" is_a: CHEBI:23955 [Term] id: CHEBI:27977 name: erythronolide B alt_id: CHEBI:4847 alt_id: CHEBI:23954 synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "12-deoxyerythronolide A" RELATED [ChemIDplus:] synonym: "Erythronolid B" RELATED [ChEBI:] synonym: "Erythronolide B" EXACT [KEGG COMPOUND:] synonym: "C21H38O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1354077 "Beilstein Registry Number" xref: KEGG COMPOUND:C06635 "KEGG COMPOUND" xref: ChemIDplus:3225-82-9 "CAS Registry Number" is_a: CHEBI:23955 [Term] id: CHEBI:48848 name: erythronolide A synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Erythronolid A" RELATED [ChEBI:] synonym: "C21H38O8" RELATED FORMULA [ChEBI:] synonym: "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26754-37-0 "CAS Registry Number" xref: Beilstein:4570921 "Beilstein Registry Number" is_a: CHEBI:23955 [Term] id: CHEBI:50344 name: avermectins synonym: "avermectin" RELATED [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:50345 name: milbemycins synonym: "milbemycin" RELATED [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:50346 name: emamectins synonym: "emamectin" RELATED [ChEBI:] is_a: CHEBI:25106 [Term] id: CHEBI:17915 name: hexano-6-lactone alt_id: CHEBI:2186 alt_id: CHEBI:12214 alt_id: CHEBI:20720 synonym: "6-Hydroxyhexanoic acid lactone" RELATED [ChemIDplus:] synonym: "Caprolactone" RELATED [ChemIDplus:] synonym: "Hexanoic acid, epsilon-lactone" RELATED [ChemIDplus:] synonym: "hexano-6-lactone" EXACT [IUBMB:] synonym: "oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Oxa-2-oxocycloheptane" RELATED [KEGG COMPOUND:] synonym: "2-Oxepanone" RELATED [KEGG COMPOUND:] synonym: "6-Hexanolide" RELATED [KEGG COMPOUND:] synonym: "epsilon-Caprolactone" RELATED [KEGG COMPOUND:] synonym: "hexano-6-lactone" EXACT [KEGG COMPOUND:] synonym: "6-hexanolide" RELATED [IntEnz:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:502-44-3 "CAS Registry Number" xref: KEGG COMPOUND:502-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C01880 "KEGG COMPOUND" xref: ChEBI:c0059 "UM-BBD compID" is_a: CHEBI:25000 [Term] id: CHEBI:17075 name: 6-hydroxyhexano-6-lactone alt_id: CHEBI:20726 alt_id: CHEBI:12216 alt_id: CHEBI:2190 synonym: "7-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxyhexan-6-olide" RELATED [IntEnz:] synonym: "6-Hydroxyhexan-6-olide" RELATED [KEGG COMPOUND:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03241 "KEGG COMPOUND" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:49106 [Term] id: CHEBI:28981 name: gentianine alt_id: CHEBI:24213 alt_id: CHEBI:5317 synonym: "4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone" RELATED [ChemIDplus:] synonym: "5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=Cc1cncc2C(=O)OCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2" RELATED InChI [ChEBI:] xref: Beilstein:137011 "Beilstein Registry Number" xref: ChemIDplus:439-89-4 "CAS Registry Number" xref: KEGG COMPOUND:439-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C06525 "KEGG COMPOUND" is_a: CHEBI:38192 is_a: CHEBI:25000 is_a: CHEBI:26416 [Term] id: CHEBI:2124 name: 5-pyridoxolactone synonym: "5-Pyridoxolactone" EXACT [KEGG COMPOUND:] synonym: "5-pyridoxic acid lactone" RELATED [ChemIDplus:] synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C2C(=O)OCC2=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:140335 "Beilstein Registry Number" xref: ChemIDplus:4543-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C06052 "KEGG COMPOUND" is_a: CHEBI:38197 is_a: CHEBI:25000 relationship: has_functional_parent CHEBI:16409 [Term] id: CHEBI:38580 name: oxazolo[4,5-b]pyridin-2(3H)-one synonym: "Oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] synonym: "[1,3]oxazolo[4,5-b]pyridin-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1Nc2ncccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:125648 "Beilstein Registry Number" xref: ChemIDplus:60832-72-6 "CAS Registry Number" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:38581 [Term] id: CHEBI:38578 name: azamethiphos synonym: "6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one" RELATED [ChemIDplus:] synonym: "S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate" RELATED [ChemIDplus:] synonym: "S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "C9H10ClN2O5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1086470 "Beilstein Registry Number" xref: ChemIDplus:35575-96-3 "CAS Registry Number" is_a: CHEBI:37512 relationship: has_functional_parent CHEBI:38580 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:25705 is_a: CHEBI:38657 is_a: CHEBI:33286 [Term] id: CHEBI:49043 name: beta-lactones is_a: CHEBI:25000 [Term] id: CHEBI:49074 name: propan-3-olides is_a: CHEBI:49043 [Term] id: CHEBI:49073 name: beta-propiolactone synonym: "1,3-propiolactone" RELATED [ChemIDplus:] synonym: "2-oxetanone" RELATED [ChemIDplus:] synonym: "3-hydroxypropionic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "3-propanolide" RELATED [ChemIDplus:] synonym: "beta-Propiolakton" RELATED [NIST Chemistry WebBook:] synonym: "beta-lactone hydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-propanoic acid lactone" RELATED [NIST Chemistry WebBook:] synonym: "beta-propiolactone" EXACT [NIST Chemistry WebBook:] synonym: "beta-propionolactone" RELATED [NIST Chemistry WebBook:] synonym: "hydracrylic acid beta-lactone" RELATED [NIST Chemistry WebBook:] synonym: "oxetan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "propanolide" RELATED [ChemIDplus:] synonym: "propiolactona" RELATED INN [ChemIDplus:] synonym: "propiolactone" RELATED INN [ChemIDplus:] synonym: "propiolactonum" RELATED INN [ChemIDplus:] synonym: "C3H4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1360 "Beilstein Registry Number" xref: Gmelin:141556 "Gmelin Registry Number" xref: ChemIDplus:57-57-8 "CAS Registry Number" xref: NIST Chemistry WebBook:57-57-8 "CAS Registry Number" is_a: CHEBI:49074 relationship: has_parent_hydride CHEBI:30965 relationship: has_functional_parent CHEBI:33404 [Term] id: CHEBI:31046 name: 2-hydroxyhexano-6-lactone synonym: "1-Oxa-2-oxo-3-hydroxycycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:80816-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C12314 "KEGG COMPOUND" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:49106 [Term] id: CHEBI:663 name: 2-methylhexano-6-lactone synonym: "1-Oxa-2-oxo-3-methylcycloheptane" RELATED [KEGG COMPOUND:] synonym: "3-methyloxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCCCOC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2549-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C10976 "KEGG COMPOUND" is_a: CHEBI:25000 relationship: has_parent_hydride CHEBI:49106 [Term] id: CHEBI:50239 name: epsilon-lactones is_a: CHEBI:25000 [Term] id: CHEBI:50238 name: 4-isopropenyl-7-methyloxepan-2-one synonym: "7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC1CCC(CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:50239 [Term] id: CHEBI:233 name: (4S,7R)-4-isopropenyl-7-methyloxepan-2-one synonym: "(4S,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11414 "KEGG COMPOUND" is_a: CHEBI:50238 [Term] id: CHEBI:228 name: (4R,7R)-4-isopropenyl-7-methyloxepan-2-one synonym: "(4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" RELATED [ChEBI:] synonym: "(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" RELATED [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11402 "KEGG COMPOUND" is_a: CHEBI:50238 [Term] id: CHEBI:50243 name: 7-isopropyl-4-methyloxepan-2-one synonym: "4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyl-7-isopropyl-2-oxepanone" RELATED [ChemIDplus:] synonym: "6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone" RELATED [ChemIDplus:] synonym: "6-hydroxy-3,7-dimethyloctanoic acid lactone" RELATED [ChemIDplus:] synonym: "C10H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C1CCC(C)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:499-54-7 "CAS Registry Number" xref: Beilstein:81481 "Beilstein Registry Number" is_a: CHEBI:50239 [Term] id: CHEBI:50250 name: (4R,7S)-7-isopropyl-4-methyloxepan-2-one synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone" RELATED [ChemIDplus:] synonym: "(4R-trans)-7-isopropyl-4-methyloxepan-2-one" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4840659 "Beilstein Registry Number" xref: ChemIDplus:68330-67-6 "CAS Registry Number" is_a: CHEBI:50243 [Term] id: CHEBI:50251 name: (4R,7R)-7-isopropyl-4-methyloxepan-2-one synonym: "(4R,7R)-4-methyl-7-(1-methylethyl)oxepan-2-one" RELATED [IUPAC:] synonym: "(4R,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H]1CC[C@@H](C)CC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5477031 "Beilstein Registry Number" is_a: CHEBI:50243 [Term] id: CHEBI:50361 name: ketolactones synonym: "ketolactone" RELATED [ChEBI:] is_a: CHEBI:25000 is_a: CHEBI:3992 [Term] id: CHEBI:23417 name: cutins is_a: CHEBI:26178 is_a: CHEBI:33308 [Term] id: CHEBI:35484 name: phthalate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:34698 name: diethyl phthalate synonym: "1,2-Benzenedicarboxylic acid, diethyl ester" RELATED [ChemIDplus:] synonym: "Diethyl 1,2-benzenedicarboxylate" RELATED [KEGG COMPOUND:] synonym: "Diethyl phthalate" EXACT [KEGG COMPOUND:] synonym: "Phthalic acid, diethyl ester" RELATED [ChemIDplus:] synonym: "Phthalsaeurediaethylester" RELATED [ChemIDplus:] synonym: "diethyl benzene-1,2-dicarboxylate" RELATED [ChEBI:] synonym: "diethyl phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ccccc1C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:84-66-2 "CAS Registry Number" xref: KEGG COMPOUND:84-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:84-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C14175 "KEGG COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:35459 name: diisononyl phthalate synonym: "1,2-Benzenedicarboxylic acid, diisononyl ester" RELATED [ChemIDplus:] synonym: "Diisononyl phthalate" EXACT [KEGG COMPOUND:] synonym: "Enj 2065" RELATED [ChemIDplus:] synonym: "Phthalic acid, diisononyl ester" RELATED [ChemIDplus:] synonym: "bis(7-methyloctyl) phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H42O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:28553-12-0 "CAS Registry Number" xref: KEGG COMPOUND:28553-12-0 "CAS Registry Number" xref: KEGG COMPOUND:C15221 "KEGG COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:17747 name: bis(2-ethylhexyl) phthalate alt_id: CHEBI:3116 alt_id: CHEBI:13911 alt_id: CHEBI:22889 synonym: "DEHP" RELATED [ChemIDplus:] synonym: "Di(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "Di-sec-octyl phthalate" RELATED [ChemIDplus:] synonym: "Diethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "bis(2-ethylhexyl) phthalate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(2-ethylhexyl)phthalate" RELATED [KEGG COMPOUND:] synonym: "Dioctyl phthalate" RELATED [KEGG COMPOUND:] synonym: "bis(2-ethylhexyl)phthalate" RELATED [IntEnz:] synonym: "C24H38O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:117-81-7 "CAS Registry Number" xref: KEGG COMPOUND:C03690 "KEGG COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:17243 name: mono(2-ethylhexyl) phthalate alt_id: CHEBI:11575 alt_id: CHEBI:1094 synonym: "(2-ethylhexyl) hydrogen phthalate" RELATED [ChemIDplus:] synonym: "1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "2-(2-ethylhexyloxycarbonyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-ethylhexyl hydrogen phthalate" RELATED [ChemIDplus:] synonym: "MEHP" RELATED [NIST Chemistry WebBook:] synonym: "mono(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "mono-(2-ethylhexyl)phthalate" RELATED [ChemIDplus:] synonym: "mono-2-ethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "monoethylhexyl phthalate" RELATED [ChemIDplus:] synonym: "phthalic acid, 2-ethylhexyl ester" RELATED [ChemIDplus:] synonym: "2-ethylhexyl phthalate" RELATED [IntEnz:] synonym: "2-Ethylhexyl phthalate" RELATED [KEGG COMPOUND:] synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)COC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:3206630 "Beilstein Registry Number" xref: ChemIDplus:4376-20-9 "CAS Registry Number" xref: NIST Chemistry WebBook:4376-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C03343 "KEGG COMPOUND" is_a: CHEBI:35484 [Term] id: CHEBI:35486 name: maleate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:18300 [Term] id: CHEBI:35460 name: dimethyl maleate synonym: "2-Butenedioic acid (2Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid (Z)-, dimethyl ester" RELATED [ChemIDplus:] synonym: "2-Butenedioic acid, dimethyl ester, (Z)-" RELATED [ChemIDplus:] synonym: "Dimethyl cis-ethylenedicarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Maleic acid, dimethyl ester" RELATED [ChemIDplus:] synonym: "Methyl maleate" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChemIDplus:] synonym: "COC(=O)\\C=C/C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] xref: Beilstein:471705 "Beilstein Registry Number" xref: ChemIDplus:624-48-6 "CAS Registry Number" xref: NIST Chemistry WebBook:624-48-6 "CAS Registry Number" is_a: CHEBI:35486 [Term] id: CHEBI:36054 name: benzoate esters def: "Esters of benzoic acid." [] synonym: "benzoate ester" RELATED [ChEBI:] synonym: "benzoic acid esters" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:22723 [Term] id: CHEBI:41237 name: benzyl benzoate alt_id: CHEBI:41230 alt_id: CHEBI:31267 synonym: "BENZOIC ACID PHENYLMETHYLESTER" RELATED [MSDchem:] synonym: "Benylate" RELATED [ChemIDplus:] synonym: "benzoic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid, phenylmethyl ester" RELATED [ChemIDplus:] synonym: "benzyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylmethyl benzoate" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "O=C(OCc1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" RELATED InChI [ChEBI:] xref: MSDchem:BZM "MSDchem" xref: ChemIDplus:120-51-4 "CAS Registry Number" xref: KEGG COMPOUND:120-51-4 "CAS Registry Number" xref: NIST Chemistry WebBook:120-51-4 "CAS Registry Number" xref: Beilstein:2049280 "Beilstein Registry Number" xref: Gmelin:261816 "Gmelin Registry Number" xref: KEGG DRUG:D01138 "KEGG DRUG" is_a: CHEBI:36053 is_a: CHEBI:36054 [Term] id: CHEBI:34034 name: tert-butyl benzoate synonym: "1,1-Dimethylethyl benzoate" RELATED [KEGG COMPOUND:] synonym: "tert-butyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid 1,1-dimethylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid tert-butyl ester" RELATED [NIST Chemistry WebBook:] synonym: "tert-Butyl benzoate" EXACT [KEGG COMPOUND:] synonym: "trimethylcarbinol benzoate" RELATED [NIST Chemistry WebBook:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2042392 "Beilstein Registry Number" xref: ChemIDplus:774-65-2 "CAS Registry Number" xref: KEGG COMPOUND:774-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:774-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C14709 "KEGG COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:34327 name: 3-(dimethylamino)propyl benzoate synonym: "3-(Dimethylamino)propyl benzoate" EXACT [KEGG COMPOUND:] synonym: "3-(dimethylamino)propyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCOC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2049451 "Beilstein Registry Number" xref: KEGG COMPOUND:25314-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C14168 "KEGG COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:18162 name: nonaprenyl 4-hydroxybenzoate alt_id: CHEBI:14665 alt_id: CHEBI:25583 alt_id: CHEBI:7618 synonym: "(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonaprenyl-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "C52H78O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC(=O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03885 "KEGG COMPOUND" is_a: CHEBI:36054 [Term] id: CHEBI:30814 name: digallic acid alt_id: CHEBI:23723 alt_id: CHEBI:4543 synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Gallic acid 3-monogallate" RELATED [ChemIDplus:] synonym: "Digallic acid" EXACT [KEGG COMPOUND:] synonym: "C14H10O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)" RELATED InChI [ChEBI:] xref: Beilstein:2177723 "Beilstein Registry Number" xref: ChemIDplus:536-08-3 "CAS Registry Number" xref: KEGG COMPOUND:536-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C01572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 is_a: CHEBI:36054 relationship: is_conjugate_acid_of CHEBI:17866 [Term] id: CHEBI:15871 name: o-orsellinate depside alt_id: CHEBI:25725 alt_id: CHEBI:7792 alt_id: CHEBI:14701 synonym: "2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester" RELATED [ChemIDplus:] synonym: "4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lecanoric acid" RELATED [ChemIDplus:] synonym: "Lecanoric acid" RELATED [KEGG COMPOUND:] synonym: "Orsellinate depside" RELATED [KEGG COMPOUND:] synonym: "orsellinate depside" RELATED [IntEnz:] synonym: "C16H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(=O)Oc2cc(C)c(C(O)=O)c(O)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:480-56-8 "CAS Registry Number" xref: KEGG COMPOUND:C02868 "KEGG COMPOUND" is_a: CHEBI:36054 relationship: has_functional_parent CHEBI:32807 [Term] id: CHEBI:38703 name: isopropyl salicylate synonym: "1-methylethyl 2-hydroxybenzoate" RELATED [IUPAC:] synonym: "Iso-propyl salicylate" RELATED [NIST Chemistry WebBook:] synonym: "Isopropyl o-hydroxybenzoate" RELATED [NIST Chemistry WebBook:] synonym: "Salicylic acid, isopropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "propan-2-yl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2615569 "Beilstein Registry Number" xref: ChemIDplus:607-85-2 "CAS Registry Number" xref: NIST Chemistry WebBook:607-85-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:36054 [Term] id: CHEBI:6009 name: isofenphos synonym: "1-methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoate" RELATED [IUPAC:] synonym: "1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate" RELATED [ChemIDplus:] synonym: "2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "Isofenphos" EXACT [KEGG COMPOUND:] synonym: "Oftanol" RELATED [ChemIDplus:] synonym: "isophenphos" RELATED [ChemIDplus:] synonym: "isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate" RELATED [IUPAC:] synonym: "isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate" RELATED [ChemIDplus:] synonym: "propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:25311-71-1 "CAS Registry Number" xref: KEGG COMPOUND:25311-71-1 "CAS Registry Number" xref: NIST Chemistry WebBook:25311-71-1 "CAS Registry Number" xref: Beilstein:2949615 "Beilstein Registry Number" xref: KEGG COMPOUND:C11002 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:37592 is_a: CHEBI:37735 relationship: has_functional_parent CHEBI:38703 [Term] id: CHEBI:38704 name: isocarbophos synonym: "Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate" RELATED [ChemIDplus:] synonym: "O-Methylphosphoramidothioate, O-ester with isopropyl salicylate" RELATED [ChemIDplus:] synonym: "isopropyl O-(methoxyaminothiophosphoryl)salicylate" RELATED [ChEBI:] synonym: "propan-2-yl 2-{[amino(methoxy)phosphorothioyl]oxy}benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H16NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/f/h12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:24353-61-5 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:37592 is_a: CHEBI:37735 is_a: CHEBI:33286 is_a: CHEBI:33289 relationship: has_functional_parent CHEBI:38703 [Term] id: CHEBI:31576 name: ethyl piperidinoacetylaminobenzoate is_a: CHEBI:36054 is_a: CHEBI:26151 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:40440 name: methyl 4-\{[(\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methyl\}amino)carbonyl]amino\}benzoate is_a: CHEBI:36054 is_a: CHEBI:46766 [Term] id: CHEBI:46477 name: methyl vanillate synonym: "4-Hydroxy-3-methoxybenzoic acid methyl ester" RELATED [ChemIDplus:] synonym: "Methyl 3-methoxy-4-hydroxybenzoate" RELATED [ChemIDplus:] synonym: "VANILLATE" RELATED [MSDchem:] synonym: "Vanillic acid, methyl ester" RELATED [ChemIDplus:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 4-hydroxy-3-methoxybenzoate" RELATED [MSDchem:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)c1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1369113 "Beilstein Registry Number" xref: ChemIDplus:3943-74-6 "CAS Registry Number" xref: MSDchem:VXX "MSDchem" relationship: has_functional_parent CHEBI:30816 is_a: CHEBI:36054 [Term] id: CHEBI:43522 name: ethyl 4-\{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:43450 name: ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:43622 name: ethyl 4-\{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy\}benzoate is_a: CHEBI:36054 is_a: CHEBI:48586 [Term] id: CHEBI:39645 name: methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate is_a: CHEBI:48536 is_a: CHEBI:47857 is_a: CHEBI:36054 [Term] id: CHEBI:48524 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate synonym: "1-{[2-(2,6-dichlorophenyl)-6-quinolinyl]methyl}-2-(methyloxy)-2-oxoethyl 2,6-dichlorobenzoate" RELATED [Patent:] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H17Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "COC(O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)OC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H19Cl4NO4/c1-34-25(32)22(35-26(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22,25,32H,13H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:36054 [Term] id: CHEBI:47500 name: methyl 2-\{[5-(\{3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl\}amino)pentyl]oxy\}-6-hydroxybenzoate is_a: CHEBI:37716 is_a: CHEBI:36054 is_a: CHEBI:48891 is_a: CHEBI:36683 [Term] id: CHEBI:16068 name: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid alt_id: CHEBI:11654 alt_id: CHEBI:1273 alt_id: CHEBI:19773 synonym: "2,4DiOH-6(2,4DiOHBenAcid)BenzAcid" RELATED [ChemIDplus:] synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Protocatechuoyl phloroglucinolcarboxylate" RELATED [ChemIDplus:] synonym: "2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2-Protocatechoylphloroglucinolcarboxylate" RELATED [KEGG COMPOUND:] synonym: "C14H10O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1c(O)cc(O)cc1OC(=O)c2ccc(O)c(O)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:30048-34-1 "CAS Registry Number" xref: Beilstein:3005017 "Beilstein Registry Number" xref: KEGG COMPOUND:C04524 "KEGG COMPOUND" is_a: CHEBI:23778 is_a: CHEBI:36054 [Term] id: CHEBI:36087 name: cinnamate esters synonym: "cinnamate ester" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:23252 [Term] id: CHEBI:29015 name: ethyl p-methoxycinnamate alt_id: CHEBI:23251 alt_id: CHEBI:10630 relationship: has_functional_parent CHEBI:27386 is_a: CHEBI:36087 [Term] id: CHEBI:36181 name: succinate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:16879 name: diethyl 2-methyl-3-oxosuccinate alt_id: CHEBI:23709 alt_id: CHEBI:4523 alt_id: CHEBI:14141 synonym: "Diethyl 2-methyloxosuccinate" RELATED [ChemIDplus:] synonym: "Diethyl 3-methyl-2-oxosuccinate" RELATED [ChemIDplus:] synonym: "Diethyl methyloxobutanedioate" RELATED [ChemIDplus:] synonym: "Ethyl alpha-ethoxalylpropionate" RELATED [ChemIDplus:] synonym: "diethyl 2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethyl 2-methyl-3-oxosuccinate" EXACT [KEGG COMPOUND:] synonym: "Diethyl oxalpropionate" RELATED [KEGG COMPOUND:] synonym: "diethyl 2-methyl-3-oxosuccinate" EXACT [IntEnz:] synonym: "C9H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(C)C(=O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:759-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C04067 "KEGG COMPOUND" is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:23711 name: diethyl 2-methyl-3-hydroxysuccinate is_a: CHEBI:36181 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:17132 name: diethyl (2R,3R)-2-hydroxy-3-methylsuccinate alt_id: CHEBI:23707 alt_id: CHEBI:14140 alt_id: CHEBI:4521 synonym: "diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" RELATED [IntEnz:] synonym: "Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" RELATED [KEGG COMPOUND:] synonym: "C9H16O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5736901 "Beilstein Registry Number" xref: KEGG COMPOUND:C04586 "KEGG COMPOUND" is_a: CHEBI:23711 [Term] id: CHEBI:27853 name: diethyl (2S,3R)-2-methyl-3-hydroxysuccinate alt_id: CHEBI:4522 alt_id: CHEBI:23708 is_a: CHEBI:23711 [Term] id: CHEBI:534 name: 1,4-bis(2-ethylhexyl) sulfosuccinate relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36181 is_a: CHEBI:47901 [Term] id: CHEBI:36188 name: malate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:6650 [Term] id: CHEBI:36243 name: propanoate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:5001 name: fenofibrate synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "Fenofibrate" EXACT [KEGG COMPOUND:] synonym: "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate" RELATED [ChemIDplus:] synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" RELATED [ChemIDplus:] synonym: "Lipantil (TN)" RELATED [KEGG DRUG:] synonym: "Procetofen" RELATED [ChemIDplus:] synonym: "Tricor (TN)" RELATED [KEGG DRUG:] synonym: "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:49562-28-9 "CAS Registry Number" xref: KEGG COMPOUND:49562-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C07586 "KEGG COMPOUND" xref: KEGG DRUG:D00565 "KEGG DRUG" is_a: CHEBI:35679 relationship: has_functional_parent CHEBI:41308 is_a: CHEBI:23135 is_a: CHEBI:36243 [Term] id: CHEBI:16794 name: scopolamine alt_id: CHEBI:9056 alt_id: CHEBI:15066 alt_id: CHEBI:26610 synonym: "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "6,7-Epoxytropine tropate" RELATED [ChemIDplus:] synonym: "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate" RELATED [ChemIDplus:] synonym: "Hyoscine" RELATED [ChemIDplus:] synonym: "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester" RELATED [ChemIDplus:] synonym: "Scopolamine" EXACT [KEGG COMPOUND:] synonym: "scopolamine" EXACT [IntEnz:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)[C@H](CO)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:51-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C01851 "KEGG COMPOUND" is_a: CHEBI:36243 is_a: CHEBI:37332 [Term] id: CHEBI:16684 name: atropine alt_id: CHEBI:22674 alt_id: CHEBI:24754 alt_id: CHEBI:2917 alt_id: CHEBI:13866 def: "A tropane alkaloid obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae." [] synonym: "(+,-)-tropyl tropate" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "(+-)-atropine" RELATED [NIST Chemistry WebBook:] synonym: "(+-)-hyoscyamine" RELATED [NIST Chemistry WebBook:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" RELATED [ChEBI:] synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [NIST Chemistry WebBook:] synonym: "dl-tropyltropate" RELATED [ChemIDplus:] synonym: "Atropin" RELATED [ChemIDplus:] synonym: "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate" RELATED [IUPHAR:] synonym: "atropina" RELATED [ChEBI:] synonym: "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropine tropate" RELATED [ChemIDplus:] synonym: "Atropine" EXACT [KEGG COMPOUND:] synonym: "dl-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "atropine" EXACT [IntEnz:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?" RELATED InChI [ChEBI:] xref: Beilstein:1545928 "Beilstein Registry Number" xref: Beilstein:4236545 "Beilstein Registry Number" xref: NIST Chemistry WebBook:51-55-8 "CAS Registry Number" xref: KEGG DRUG:D00113 "KEGG DRUG" xref: ChemIDplus:51-55-8 "CAS Registry Number" xref: KEGG COMPOUND:51-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C01479 "KEGG COMPOUND" is_a: CHEBI:48876 relationship: has_functional_parent CHEBI:30765 relationship: has_functional_parent CHEBI:15884 is_a: CHEBI:37332 is_a: CHEBI:36243 [Term] id: CHEBI:48882 name: (R)-atropine synonym: "(+)-atropine" RELATED [ChemIDplus:] synonym: "(+)-hyoscyamine" RELATED [ChemIDplus:] synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H23NO3" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13269-35-7 "CAS Registry Number" xref: Beilstein:91258 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30767 is_a: CHEBI:16684 [Term] id: CHEBI:17486 name: (S)-atropine alt_id: CHEBI:13124 alt_id: CHEBI:6247 alt_id: CHEBI:21331 synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-atropine" RELATED [ChemIDplus:] synonym: "(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "(S)-(-)-hyoscyamine" RELATED [ChemIDplus:] synonym: "l-hyoscyamine" RELATED [ChemIDplus:] synonym: "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester" RELATED [NIST Chemistry WebBook:] synonym: "hyoscyamine" RELATED [KEGG DRUG:] synonym: "tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "tropine, (-)-tropate" RELATED [NIST Chemistry WebBook:] synonym: "L-hyoscyamine" RELATED [IntEnz:] synonym: "Daturine" RELATED [KEGG COMPOUND:] synonym: "Duboisine" RELATED [KEGG COMPOUND:] synonym: "L-Hyoscyamine" RELATED [KEGG COMPOUND:] synonym: "L-Tropine tropate" RELATED [KEGG COMPOUND:] synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:101-31-5 "CAS Registry Number" xref: Beilstein:91259 "Beilstein Registry Number" xref: KEGG DRUG:D00147 "KEGG DRUG" xref: KEGG COMPOUND:101-31-5 "CAS Registry Number" xref: KEGG COMPOUND:C02046 "KEGG COMPOUND" xref: ChemIDplus:101-31-5 "CAS Registry Number" is_a: CHEBI:16684 relationship: has_functional_parent CHEBI:30766 [Term] id: CHEBI:15645 name: (6S)-6-hydroxyhyoscyamine alt_id: CHEBI:10930 alt_id: CHEBI:10929 alt_id: CHEBI:258 alt_id: CHEBI:18611 synonym: "(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" RELATED [ChEBI:] synonym: "(6S)-hydroxyhyoscyamine" RELATED [IntEnz:] synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [IntEnz:] synonym: "(6S)-6-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:] synonym: "(6S)-Hydroxyhyoscyamine" RELATED [KEGG COMPOUND:] synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [ChEBI:] synonym: "(6S)-hydroxyhyoscyamine" RELATED [ChEBI:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16684 [Term] id: CHEBI:28486 name: hyoscyamine sulfate dihydrate alt_id: CHEBI:24755 alt_id: CHEBI:5830 is_a: CHEBI:38013 relationship: has_functional_parent CHEBI:16684 [Term] id: CHEBI:39502 name: butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-(\{[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl\}amino)-2-hydroxypropanoate is_a: CHEBI:48337 is_a: CHEBI:29347 is_a: CHEBI:35358 is_a: CHEBI:36243 [Term] id: CHEBI:5956 name: ipratropium synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "Ipratropium" EXACT [KEGG COMPOUND:] synonym: "C20H30NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c3ccccc3)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+" RELATED InChI [ChEBI:] xref: Beilstein:5881723 "Beilstein Registry Number" xref: ChemIDplus:60205-81-4 "CAS Registry Number" xref: KEGG COMPOUND:60205-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07052 "KEGG COMPOUND" relationship: is_part_of CHEBI:46659 is_a: CHEBI:36243 is_a: CHEBI:37332 [Term] id: CHEBI:36244 name: dicarboxylic acid monoesters is_a: CHEBI:33308 [Term] id: CHEBI:3011 name: benazepril synonym: "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-" RELATED [ChemIDplus:] synonym: "Benazepril" EXACT [KEGG COMPOUND:] synonym: "[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(O)=O)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1/f/h27H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:86541-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C06843 "KEGG COMPOUND" is_a: CHEBI:35457 is_a: CHEBI:35676 is_a: CHEBI:36244 [Term] id: CHEBI:8774 name: ramipril synonym: "(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid." RELATED [ChemIDplus:] synonym: "Altace (TN)" RELATED [KEGG DRUG:] synonym: "Ramipril" EXACT [KEGG DRUG:] synonym: "Tritace" RELATED [ChemIDplus:] synonym: "C23H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCc3ccccc3)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:4214464 "Beilstein Registry Number" xref: ChemIDplus:87333-19-5 "CAS Registry Number" xref: KEGG DRUG:87333-19-5 "CAS Registry Number" xref: KEGG DRUG:D00421 "KEGG DRUG" is_a: CHEBI:35457 is_a: CHEBI:36244 is_a: CHEBI:38295 is_a: CHEBI:38296 [Term] id: CHEBI:16859 name: oxaloacetic acid 4-methyl ester alt_id: CHEBI:7813 alt_id: CHEBI:14704 alt_id: CHEBI:25732 synonym: "4-methoxy-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxaloacetate 4-methyl ester" RELATED [KEGG COMPOUND:] synonym: "oxaloacetate 4-methyl ester" RELATED [IntEnz:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:13192-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C03716 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30744 is_a: CHEBI:36244 [Term] id: CHEBI:37529 name: cyclohexenecarboxylate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:23483 [Term] id: CHEBI:7798 name: oseltamivir is_a: CHEBI:37529 [Term] id: CHEBI:7799 name: oseltamivir phosphate relationship: has_functional_parent CHEBI:7798 is_a: CHEBI:37509 [Term] id: CHEBI:37576 name: gallate esters synonym: "gallate ester" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30778 [Term] id: CHEBI:4806 name: (-)-epigallocatechin 3-gallate synonym: "(-)-Epigallocatechin-3-o-gallate" RELATED [ChemIDplus:] synonym: "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "EGCG" RELATED [ChemIDplus:] synonym: "Epigallocatechin 3-gallate" RELATED [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3658838 "Beilstein Registry Number" xref: ChemIDplus:989-51-5 "CAS Registry Number" xref: KEGG COMPOUND:989-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C09731 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:42255 is_a: CHEBI:37576 is_a: CHEBI:35610 is_a: CHEBI:22586 [Term] id: CHEBI:37938 name: glycolate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17497 [Term] id: CHEBI:31283 name: bevonium methyl sulfate is_a: CHEBI:37938 is_a: CHEBI:26151 is_a: CHEBI:38017 [Term] id: CHEBI:38083 name: malonate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:6047 name: isoprothiolane synonym: "Isoprothiolane" EXACT [KEGG COMPOUND:] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" RELATED [ChemIDplus:] synonym: "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate" EXACT IUPAC_NAME [IUPAC:] synonym: "di-isopropyl 1,3-dithiolane-2-ylidenemalonate" RELATED [NIST Chemistry WebBook:] synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" RELATED [IUPAC:] synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" RELATED [NIST Chemistry WebBook:] synonym: "C12H18O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(\\C(=O)OC(C)C)=C1\\SCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2128528 "Beilstein Registry Number" xref: ChemIDplus:50512-35-1 "CAS Registry Number" xref: KEGG COMPOUND:50512-35-1 "CAS Registry Number" xref: NIST Chemistry WebBook:50512-35-1 "CAS Registry Number" xref: KEGG COMPOUND:C11111 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38079 relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:38083 is_a: CHEBI:24127 is_a: CHEBI:24852 is_a: CHEBI:39192 [Term] id: CHEBI:6048 name: isoprothiolane sulfoxide synonym: "Isoprothiolane sulfoxide" EXACT [KEGG COMPOUND:] synonym: "Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide" RELATED [KEGG COMPOUND:] synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide" RELATED [ChemIDplus:] synonym: "di(propan-2-yl) (1-oxido-1,3-dithiolan-2-ylidene)malonate" EXACT IUPAC_NAME [IUPAC:] synonym: "diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate" RELATED [IUPAC:] synonym: "C12H18O5S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OC(=O)C(\\C(=O)OC(C)C)=C1\\SCCS1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:4321780 "Beilstein Registry Number" xref: ChemIDplus:52303-69-2 "CAS Registry Number" xref: KEGG COMPOUND:52303-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C11112 "KEGG COMPOUND" is_a: CHEBI:35813 relationship: has_functional_parent CHEBI:6047 [Term] id: CHEBI:38224 name: fumonisins def: "A family of toxins produced by several species of Fusarium moulds which occur mainly in maize." [] synonym: "fumonisin" RELATED [ChEBI:] is_a: CHEBI:25442 is_a: CHEBI:33308 is_a: CHEBI:35742 relationship: has_parent_hydride CHEBI:43619 [Term] id: CHEBI:38221 name: fumonisin B1 synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumonisin B1" EXACT [ChemIDplus:] synonym: "Macrofusine" RELATED [ChemIDplus:] synonym: "C34H59NO15" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1/f/h39,41,45,47H" RELATED InChI [ChEBI:] xref: ChemIDplus:116355-83-0 "CAS Registry Number" is_a: CHEBI:38224 [Term] id: CHEBI:38225 name: fumonisin B2 synonym: "(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumonisin B2" EXACT [ChemIDplus:] synonym: "C34H59NO14" RELATED FORMULA [ChemIDplus:] synonym: "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1/f/h38,40,44,46H" RELATED InChI [ChEBI:] xref: ChemIDplus:116355-84-1 "CAS Registry Number" is_a: CHEBI:38224 [Term] id: CHEBI:34753 name: FPL64176 synonym: "COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:26455 is_a: CHEBI:33308 [Term] id: CHEBI:38481 name: alkaloid esters is_a: CHEBI:33308 is_a: CHEBI:22315 [Term] id: CHEBI:28487 name: reserpine alt_id: CHEBI:26531 alt_id: CHEBI:8808 def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." [] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "(-)-reserpine" RELATED [ChemIDplus:] synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "Apoplon" RELATED [ChemIDplus:] synonym: "Reserpin" RELATED [NIST Chemistry WebBook:] synonym: "Serpalan" RELATED [NIST Chemistry WebBook:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Reserpine" EXACT [KEGG COMPOUND:] synonym: "C33H40N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]4([H])N(CCc5c4[nH]c6cc(OC)ccc56)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:102014 "Beilstein Registry Number" xref: ChemIDplus:50-55-5 "CAS Registry Number" xref: NIST Chemistry WebBook:50-55-5 "CAS Registry Number" xref: Beilstein:5326088 "Beilstein Registry Number" xref: KEGG DRUG:D00197 "KEGG DRUG" xref: KEGG COMPOUND:50-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C06539 "KEGG COMPOUND" is_a: CHEBI:38481 is_a: CHEBI:35674 relationship: has_functional_parent CHEBI:46690 is_a: CHEBI:27358 [Term] id: CHEBI:27478 name: deserpidine alt_id: CHEBI:4444 alt_id: CHEBI:23645 synonym: "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "11-demethoxyreserpine" RELATED [ChemIDplus:] synonym: "11-desmethoxyreserpine" RELATED [ChemIDplus:] synonym: "Harmonyl" RELATED [ChemIDplus:] synonym: "Raunormine" RELATED [ChemIDplus:] synonym: "canescine" RELATED [ChemIDplus:] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "recanescine" RELATED [ChemIDplus:] synonym: "Deserpidine" EXACT [KEGG COMPOUND:] synonym: "C32H38N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]4([H])N(CCc5c4[nH]c6ccccc56)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:101820 "Beilstein Registry Number" xref: NIST Chemistry WebBook:131-01-1 "CAS Registry Number" xref: KEGG COMPOUND:131-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C06541 "KEGG COMPOUND" xref: ChemIDplus:131-01-1 "CAS Registry Number" is_a: CHEBI:38481 relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:27358 [Term] id: CHEBI:17096 name: strictosidine aglycone alt_id: CHEBI:26793 alt_id: CHEBI:9289 alt_id: CHEBI:15123 synonym: "methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Strictosidine aglycone" EXACT [KEGG COMPOUND:] synonym: "strictosidine aglycone" EXACT [IntEnz:] synonym: "C21H24N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]2(C[C@]1([H])C(=CO[C@@H](O)[C@]1([H])C=C)C(=O)OC)NCCC3=C2NC4=C3C=CC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:85925-13-9 "CAS Registry Number" xref: KEGG COMPOUND:C03309 "KEGG COMPOUND" is_a: CHEBI:38958 is_a: CHEBI:38481 [Term] id: CHEBI:9985 name: vincamine synonym: "(+)-Vincamine" RELATED [ChemIDplus:] synonym: "Methyl vincaminate" RELATED [ChemIDplus:] synonym: "Pervincamine" RELATED [ChemIDplus:] synonym: "Vincamidol" RELATED [ChemIDplus:] synonym: "Vincamine" EXACT [KEGG COMPOUND:] synonym: "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n4c2c(CC3)c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1617-90-9 "CAS Registry Number" xref: KEGG COMPOUND:1617-90-9 "CAS Registry Number" xref: Beilstein:52767 "Beilstein Registry Number" xref: KEGG COMPOUND:C09251 "KEGG COMPOUND" is_a: CHEBI:35674 is_a: CHEBI:35620 is_a: CHEBI:27288 relationship: has_functional_parent CHEBI:35644 is_a: CHEBI:38481 [Term] id: CHEBI:10016 name: vobtusine synonym: "vobtusine" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H50N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]8(CCO[C@@]38[H])[C@]46[H])C(=O)OC)CN9c%10c(OC)cccc%10[C@@]%11(CCN%12CC[C@]%13([H])OCC[C@]%13(C1)[C@@]%11%12[H])[C@]29O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19772-79-3 "CAS Registry Number" xref: KEGG COMPOUND:19772-79-3 "CAS Registry Number" xref: Beilstein:4641215 "Beilstein Registry Number" xref: Beilstein:77486 "Beilstein Registry Number" xref: KEGG COMPOUND:C09254 "KEGG COMPOUND" is_a: CHEBI:38482 is_a: CHEBI:38481 is_a: CHEBI:27288 [Term] id: CHEBI:16380 name: vindoline alt_id: CHEBI:9988 alt_id: CHEBI:27290 alt_id: CHEBI:15309 synonym: "methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Vindoline" EXACT [KEGG COMPOUND:] synonym: "vindoline" EXACT [IntEnz:] synonym: "C25H32N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C)C3=C(C=CC(OC)=C3)[C@]14CCN5CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24-,25-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2182-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C01626 "KEGG COMPOUND" is_a: CHEBI:27288 is_a: CHEBI:38481 [Term] id: CHEBI:16957 name: deacetoxyvindoline alt_id: CHEBI:4442 alt_id: CHEBI:14128 alt_id: CHEBI:23563 alt_id: CHEBI:14098 synonym: "methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine" RELATED [KEGG COMPOUND:] synonym: "Deacetoxyvindoline" EXACT [KEGG COMPOUND:] synonym: "Desacetoxyvindoline" RELATED [KEGG COMPOUND:] synonym: "deacetoxyvindoline" EXACT [IntEnz:] synonym: "C23H30N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C)C3=C(C=CC(OC)=C3)[C@]14CCN5CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02673 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 [Term] id: CHEBI:16147 name: 11-O-demethyl-17-O-deacetylvindoline alt_id: CHEBI:11309 alt_id: CHEBI:718 alt_id: CHEBI:19117 synonym: "methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [IntEnz:] synonym: "11-O-Demethyl-17-O-deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "C22H28N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C)C3=C(C=CC(O)=C3)[C@]14CCN5CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04318 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 [Term] id: CHEBI:18362 name: 17-O-deacetylvindoline alt_id: CHEBI:11336 alt_id: CHEBI:19167 alt_id: CHEBI:14129 alt_id: CHEBI:4339 synonym: "methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "17-O-deacetylvindoline" EXACT [IntEnz:] synonym: "17-O-deacetylvindoline" EXACT [ChEBI:] synonym: "17-O-Deacetylvindoline" EXACT [KEGG COMPOUND:] synonym: "Deacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "Desacetylvindoline" RELATED [KEGG COMPOUND:] synonym: "C23H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C)C3=C(C=CC(OC)=C3)[C@]14CCN5CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22-,23-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01091 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16380 [Term] id: CHEBI:16776 name: tabersonine alt_id: CHEBI:20636 alt_id: CHEBI:15192 alt_id: CHEBI:9387 synonym: "(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "Tabersonin" RELATED [ChemIDplus:] synonym: "methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate" RELATED [ChEBI:] synonym: "methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "tabersonine" EXACT [IntEnz:] synonym: "Tabersonine" EXACT [KEGG COMPOUND:] synonym: "C21H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]14C(Nc5ccccc45)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4429-63-4 "CAS Registry Number" xref: Beilstein:50163 "Beilstein Registry Number" xref: KEGG COMPOUND:4429-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C09244 "KEGG COMPOUND" is_a: CHEBI:38958 is_a: CHEBI:38481 [Term] id: CHEBI:18430 name: 3-hydroxy-16-methoxy-2,3-dihydrotabersonine alt_id: CHEBI:11331 alt_id: CHEBI:768 alt_id: CHEBI:19160 synonym: "methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-methoxy-2,3-dihydro-3-hydroxy-tabersonine" RELATED [IntEnz:] synonym: "16-Methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [KEGG COMPOUND:] synonym: "16-methoxy-2,3-dihydro-3-hydroxytabersonine" RELATED [ChEBI:] synonym: "C22H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Nc3cc(OC)ccc3[C@@]14CCN5CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04578 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 [Term] id: CHEBI:769 name: 16-methoxytabersonine synonym: "16-Methoxytabersonine" EXACT [KEGG COMPOUND:] synonym: "methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]14C(NC5=C4C=CC(OC)=C5)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11675 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 [Term] id: CHEBI:17699 name: 16-hydroxytabersonine alt_id: CHEBI:767 alt_id: CHEBI:11330 synonym: "methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "16-Hydroxytabersonine" EXACT [KEGG COMPOUND:] synonym: "16-hydroxytabersonine" EXACT [IntEnz:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@]14C(Nc5cc(O)ccc45)=C(C[C@]2(CC)C=CC3)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11643 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16776 [Term] id: CHEBI:38750 name: ethyl mandelate synonym: "Ethyl phenylglycolate" RELATED [ChemIDplus:] synonym: "ethyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCOC(=O)C(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:774-40-3 "CAS Registry Number" xref: Beilstein:975233 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35825 is_a: CHEBI:33308 [Term] id: CHEBI:34917 name: phenthoate synonym: "Dimephenthioate" RELATED [ChemIDplus:] synonym: "Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate" RELATED [ChEBI:] synonym: "Fenthoate" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "Phenthoate" EXACT [KEGG COMPOUND:] synonym: "S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2474108 "Beilstein Registry Number" xref: ChemIDplus:2597-03-7 "CAS Registry Number" xref: KEGG COMPOUND:2597-03-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2597-03-7 "CAS Registry Number" xref: KEGG COMPOUND:C14429 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38750 [Term] id: CHEBI:22899 name: bisdechlorogeodin synonym: "4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "bis-dechlorogeodin" RELATED [ChemIDplus:] synonym: "bisdechlorogeodin" EXACT [ChemIDplus:] synonym: "methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)C12Oc3cc(C)cc(O)c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1299115 "Beilstein Registry Number" xref: ChemIDplus:3209-31-2 "CAS Registry Number" is_a: CHEBI:22582 is_a: CHEBI:37948 is_a: CHEBI:38830 is_a: CHEBI:33308 [Term] id: CHEBI:15390 name: (+)-bisdechlorogeodin alt_id: CHEBI:10754 alt_id: CHEBI:12 alt_id: CHEBI:18438 synonym: "methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-bisdechlorogeodin" EXACT [IntEnz:] synonym: "(+)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@@]12Oc3cc(C)cc(O)c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03036 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15391 is_a: CHEBI:22899 [Term] id: CHEBI:15391 name: (-)-bisdechlorogeodin alt_id: CHEBI:10772 alt_id: CHEBI:82 alt_id: CHEBI:18477 synonym: "methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Bisdechlorogeodin" EXACT [KEGG COMPOUND:] synonym: "C17H14O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc3cc(C)cc(O)c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03040 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15390 is_a: CHEBI:22899 [Term] id: CHEBI:38868 name: isopropyl 3-hydroxybut-2-enoate synonym: "propan-2-yl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)OC(=O)C=C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:6122750 "Beilstein Registry Number" is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:17824 relationship: has_functional_parent CHEBI:38871 [Term] id: CHEBI:38864 name: propetamphos synonym: "(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus:] synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" RELATED [ChEBI:] synonym: "propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1979853 "Beilstein Registry Number" xref: ChemIDplus:31218-83-4 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:27577 is_a: CHEBI:25708 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38868 [Term] id: CHEBI:46668 name: amino acid esters synonym: "amino acid ester" RELATED [ChEBI:] is_a: CHEBI:33308 is_a: CHEBI:25359 [Term] id: CHEBI:42871 name: (2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate is_a: CHEBI:46668 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:48495 name: methyl 4-nitrophenylalaninate synonym: "methyl 2-amino-3-(4-nitrophenyl)propanoate" RELATED [Patent:] synonym: "methyl 4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48496 is_a: CHEBI:46668 [Term] id: CHEBI:48492 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate synonym: "methyl 2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4-tetrahydro-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H34Cl2N2O4S" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(CC1=CC2C(CC(NC2C=C1)c3c(Cl)cccc3Cl)Sc4ccccc4)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/f/h34H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:45895 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48499 name: phenylsulfanyl group synonym: "C6H5-S-" RELATED [IUPAC:] synonym: "phenylthio" RELATED [IUPAC:] synonym: "C6H5S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48498 is_a: CHEBI:33456 relationship: is_part_of CHEBI:48492 [Term] id: CHEBI:48491 name: methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate synonym: "2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H24Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)NC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/f/h28H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48502 name: tert-butoxycarbonyl group relationship: is_substituent_group_from CHEBI:48500 is_a: CHEBI:23020 relationship: is_part_of CHEBI:48491 [Term] id: CHEBI:48473 name: methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate synonym: "methyl 2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H16Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48482 name: methyl 3-(2-phenoxy-6-quinolyl)alaninate synonym: "methyl 2-amino-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl 3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H18N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48477 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate synonym: "methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H22Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)N(C)Cc4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48475 name: methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate synonym: "methyl 2-[(2,6-dichlorobenzyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)NCc4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48472 name: methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H18Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)NC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/f/h32H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:48459 is_a: CHEBI:46668 [Term] id: CHEBI:48481 name: methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate synonym: "methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(phenyloxy)-6-quinolinyl]propanoate" RELATED [Patent:] synonym: "methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxyquinolin-6-yl)alaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)/f/h30H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:48479 [Term] id: CHEBI:7219 name: beta-naphthyl N-acetylphenylalaninate synonym: "APNE" RELATED [ChemIDplus:] synonym: "N-Acetyl-DL-phenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "N-Acetylphenylalanine beta-naphthyl ester" RELATED [KEGG COMPOUND:] synonym: "naphthalen-2-yl N-acetylphenylalaninate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC=C3C=CC=CC3=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)" RELATED InChI [ChEBI:] xref: ChemIDplus:20874-31-1 "CAS Registry Number" xref: KEGG COMPOUND:20874-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C11341 "KEGG COMPOUND" is_a: CHEBI:46668 relationship: has_functional_parent CHEBI:28044 relationship: has_functional_parent CHEBI:10432 [Term] id: CHEBI:46831 name: naphthoate esters is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:25483 [Term] id: CHEBI:46722 name: carbonate esters is_a: CHEBI:23016 is_a: CHEBI:33308 [Term] id: CHEBI:34722 name: diphenyl carbonate synonym: "O=C(Oc1ccccc1)Oc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] is_a: CHEBI:46722 [Term] id: CHEBI:36596 name: dimethyl carbonate synonym: "carbonic acid, dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl carbonate" RELATED [ChemIDplus:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:164288 "Gmelin Registry Number" xref: ChemIDplus:616-38-6 "CAS Registry Number" xref: NIST Chemistry WebBook:616-38-6 "CAS Registry Number" xref: Beilstein:635821 "Beilstein Registry Number" is_a: CHEBI:36589 is_a: CHEBI:46722 [Term] id: CHEBI:46838 name: cyclic carbonate esters is_a: CHEBI:46722 [Term] id: CHEBI:48606 name: fluoren-9-ylmethyl hydrogen carbonate synonym: "9H-fluoren-9-ylmethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "[H]C1(COC(O)=O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:9769076 "Beilstein Registry Number" is_a: CHEBI:46722 [Term] id: CHEBI:48605 name: (fluoren-9-ylmethoxy)carbonyl group synonym: "(9H-fluoren-9-ylmethoxy)carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FMOC" RELATED [ChEBI:] synonym: "C15H11O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48606 [Term] id: CHEBI:45585 name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate is_a: CHEBI:46899 is_a: CHEBI:38418 is_a: CHEBI:33308 is_a: CHEBI:46848 [Term] id: CHEBI:46922 name: piperazinecarboxylate esters is_a: CHEBI:26144 is_a: CHEBI:33308 [Term] id: CHEBI:45648 name: benzyl (3R)-3-[(hydroxyamino)carbonyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate is_a: CHEBI:46918 is_a: CHEBI:24650 is_a: CHEBI:46922 [Term] id: CHEBI:47745 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:25477 is_a: CHEBI:36683 is_a: CHEBI:46922 is_a: CHEBI:46918 is_a: CHEBI:38207 is_a: CHEBI:48634 [Term] id: CHEBI:47749 name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:48634 is_a: CHEBI:46918 is_a: CHEBI:46922 [Term] id: CHEBI:46939 name: indolyl carboxylate esters is_a: CHEBI:24828 is_a: CHEBI:33308 [Term] id: CHEBI:40098 name: methyl (6-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetate is_a: CHEBI:46848 is_a: CHEBI:46846 is_a: CHEBI:46939 [Term] id: CHEBI:39687 name: methyl 3-\{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl\}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate is_a: CHEBI:38314 is_a: CHEBI:38298 is_a: CHEBI:46901 is_a: CHEBI:38338 is_a: CHEBI:33308 [Term] id: CHEBI:45654 name: ethyl 3-phenyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}propionate is_a: CHEBI:36393 is_a: CHEBI:29347 is_a: CHEBI:35358 is_a: CHEBI:33308 [Term] id: CHEBI:38064 name: heteroarenecarboxylate esters synonym: "heteroarenecarboxylate ester" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:4682 name: dolasetron is_a: CHEBI:38063 is_a: CHEBI:24828 is_a: CHEBI:38064 [Term] id: CHEBI:4683 name: dolasetron methanesulfonate is_a: CHEBI:38037 relationship: has_functional_parent CHEBI:4682 [Term] id: CHEBI:46874 name: alpha-amino acid esters alt_id: CHEBI:10209 alt_id: CHEBI:13239 alt_id: CHEBI:22441 synonym: "alpha-Amino acid ester" RELATED [KEGG COMPOUND:] synonym: "An alpha-amino acid ester" RELATED [IntEnz:] xref: KEGG COMPOUND:C03317 "KEGG COMPOUND" is_a: CHEBI:33308 [Term] id: CHEBI:27621 name: L-Arginine ester alt_id: CHEBI:6186 alt_id: CHEBI:21237 is_a: CHEBI:46874 [Term] id: CHEBI:28231 name: L-Citrulline ester alt_id: CHEBI:21258 alt_id: CHEBI:6204 is_a: CHEBI:46874 [Term] id: CHEBI:21313 name: L-glutamyl esters is_a: CHEBI:46874 [Term] id: CHEBI:28575 name: L-Glutamate methylester alt_id: CHEBI:21303 alt_id: CHEBI:6226 is_a: CHEBI:21313 [Term] id: CHEBI:21415 name: L-tyrosyl esters is_a: CHEBI:46874 [Term] id: CHEBI:17215 name: methyl L-tyrosinate alt_id: CHEBI:6314 alt_id: CHEBI:13182 alt_id: CHEBI:21413 synonym: "Tyr-OMe" RELATED [JCBN:] synonym: "Tyrosine methyl ester" RELATED [ChemIDplus:] synonym: "methyl L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Tyrosine methyl ester" RELATED [KEGG COMPOUND:] synonym: "L-tyrosine methyl ester" RELATED [IntEnz:] synonym: "C10H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@@H](N)CC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:1080-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C03404 "KEGG COMPOUND" is_a: CHEBI:21415 [Term] id: CHEBI:35855 name: L-valinyl esters is_a: CHEBI:46874 [Term] id: CHEBI:35854 name: valacyclovir synonym: "2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine" RELATED [ChemIDplus:] synonym: "L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester" RELATED [ChemIDplus:] synonym: "C13H20N6O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1/f/h18H,15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:124832-26-4 "CAS Registry Number" xref: Beilstein:8160931 "Beilstein Registry Number" is_a: CHEBI:35855 relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:36044 [Term] id: CHEBI:35953 name: L-lysyl esters is_a: CHEBI:46874 [Term] id: CHEBI:21354 name: L-lysine methyl ester is_a: CHEBI:25095 is_a: CHEBI:35953 [Term] id: CHEBI:46876 name: L-pipecolate esters synonym: "L-pipecolate ester" RELATED [ChEBI:] synonym: "[*]OC(=O)[C@@H]1CCCCN1" RELATED SMILES [ChEBI:] relationship: has_functional_parent CHEBI:30913 is_a: CHEBI:33308 [Term] id: CHEBI:39485 name: fkb-001 synonym: "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" RELATED [MSDchem:] synonym: "(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate" RELATED [ChEBI:] synonym: "1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER" RELATED [MSDchem:] synonym: "C35H42F2N2O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:001 "MSDchem" relationship: has_functional_parent CHEBI:46876 is_a: CHEBI:37143 [Term] id: CHEBI:48147 name: tetracenecarboxylate esters synonym: "tetracenecarboxylate ester" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:32206 name: tetracenomycin F1 methyl ester synonym: "Tetracenomycin F1 methylester" RELATED [KEGG COMPOUND:] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(O)cc4Cc3cc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12373 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32205 is_a: CHEBI:48147 [Term] id: CHEBI:32203 name: tetracenomycin D3 methyl ester synonym: "Tetracenomycin D3 methylester" RELATED [KEGG COMPOUND:] synonym: "methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12375 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32202 is_a: CHEBI:48147 [Term] id: CHEBI:48451 name: pyrimidinecarboxylate esters is_a: CHEBI:39447 is_a: CHEBI:33308 [Term] id: CHEBI:39721 name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate is_a: CHEBI:48451 is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:44298 name: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is_a: CHEBI:48451 [Term] id: CHEBI:40909 name: methyl (2E)-2-(2-\{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy\}phenyl)-3-methoxyprop-2-enoate is_a: CHEBI:18379 is_a: CHEBI:48535 is_a: CHEBI:33308 [Term] id: CHEBI:48619 name: thioglycolate esters relationship: has_functional_parent CHEBI:30065 is_a: CHEBI:33308 [Term] id: CHEBI:42605 name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate is_a: CHEBI:48618 is_a: CHEBI:48619 is_a: CHEBI:48620 [Term] id: CHEBI:48627 name: bipiperidinecarboxylate esters is_a: CHEBI:48576 is_a: CHEBI:33308 [Term] id: CHEBI:41623 name: (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate is_a: CHEBI:48626 is_a: CHEBI:48627 [Term] id: CHEBI:48630 name: piperidinecarboxylate esters is_a: CHEBI:26151 is_a: CHEBI:33308 [Term] id: CHEBI:45382 name: (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is_a: CHEBI:48630 is_a: CHEBI:48591 [Term] id: CHEBI:45641 name: (1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is_a: CHEBI:48630 is_a: CHEBI:48591 [Term] id: CHEBI:39907 name: tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl\}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate is_a: CHEBI:48630 is_a: CHEBI:22339 is_a: CHEBI:24650 [Term] id: CHEBI:48663 name: biphenylyl carboxylate esters synonym: "biphenyl carboxylic esters" RELATED [ChEBI:] synonym: "biphenylyl carboxylate ester" RELATED [ChEBI:] synonym: "biphenylyl carboxylic ester" RELATED [ChEBI:] synonym: "biphenylyl carboxylic esters" RELATED [ChEBI:] is_a: CHEBI:33308 [Term] id: CHEBI:48662 name: ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate synonym: "(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester" RELATED [Patent:] synonym: "[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 [Term] id: CHEBI:48508 name: benzyloxy group relationship: is_substituent_group_from CHEBI:17987 relationship: is_part_of CHEBI:48488 relationship: is_part_of CHEBI:48487 is_a: CHEBI:33456 relationship: is_part_of CHEBI:48662 relationship: is_part_of CHEBI:48665 [Term] id: CHEBI:48665 name: ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate synonym: "2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H27F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 [Term] id: CHEBI:48667 name: ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate synonym: "2-(5-hydroxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester" RELATED [Patent:] synonym: "ethyl 2-[5-hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(=O)OCC)c1cc(O)cc(c1)-c2ccc(cc2)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48663 [Term] id: CHEBI:41211 name: methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is_a: CHEBI:48900 is_a: CHEBI:33308 [Term] id: CHEBI:512 name: 1,3,4,5-tetracaffeoylquinic acid synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4,5-Tetracaffeoylquinic acid" EXACT [KEGG COMPOUND:] synonym: "C43H36O18" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@]1(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@H](OC(=O)\\C=C\\C3=CC(O)=C(O)C=C3)[C@@H](C1)OC(=O)\\C=C\\C4=CC(O)=C(O)C=C4)OC(=O)\\C=C\\C5=CC(O)=C(O)C=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:158364-86-4 "CAS Registry Number" xref: Beilstein:6952447 "Beilstein Registry Number" xref: KEGG COMPOUND:C10500 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16433 relationship: has_functional_parent CHEBI:17521 is_a: CHEBI:33308 [Term] id: CHEBI:5897 name: indicine synonym: "Indicine" EXACT [KEGG COMPOUND:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate" RELATED [IUPAC:] synonym: "C15H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4324630 "Beilstein Registry Number" xref: Beilstein:4704139 "Beilstein Registry Number" xref: ChemIDplus:480-82-0 "CAS Registry Number" xref: KEGG COMPOUND:480-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:480-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C10326 "KEGG COMPOUND" is_a: CHEBI:38522 is_a: CHEBI:33308 [Term] id: CHEBI:50351 name: cyclopropanecarboxylate esters synonym: "cyclopropanecarboxylate ester" RELATED [ChEBI:] is_a: CHEBI:33308 relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:39309 name: (1R)-cis-(alphaS)-cyfluthrin synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(\\Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8351885 "Beilstein Registry Number" relationship: is_part_of CHEBI:39314 relationship: is_enantiomer_of CHEBI:39313 is_a: CHEBI:50351 [Term] id: CHEBI:39310 name: (1S)-trans-(alphaR)-cyfluthrin synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(\\Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8351888 "Beilstein Registry Number" relationship: is_part_of CHEBI:39314 relationship: is_enantiomer_of CHEBI:39312 is_a: CHEBI:50351 [Term] id: CHEBI:39312 name: (1R)-trans-(alphaS)-cyfluthrin synonym: "(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(\\Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10109483 "Beilstein Registry Number" relationship: is_part_of CHEBI:39314 relationship: is_enantiomer_of CHEBI:39310 is_a: CHEBI:50351 [Term] id: CHEBI:39327 name: (1S)-cis-(alphaR)-cyhalothrin synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:39325 is_a: CHEBI:50351 [Term] id: CHEBI:39313 name: (1S)-cis-(alphaR)-cyfluthrin synonym: "(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(\\Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10109485 "Beilstein Registry Number" relationship: is_part_of CHEBI:39314 relationship: is_enantiomer_of CHEBI:39309 is_a: CHEBI:50351 [Term] id: CHEBI:39335 name: (1S)-cis-(alphaR)-cypermethrin synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8161284 "Beilstein Registry Number" relationship: is_part_of CHEBI:39331 relationship: is_part_of CHEBI:39332 relationship: is_enantiomer_of CHEBI:39336 is_a: CHEBI:50351 [Term] id: CHEBI:39336 name: (1R)-cis-(alphaS)-cypermethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8515821 "Beilstein Registry Number" relationship: is_part_of CHEBI:39331 relationship: is_part_of CHEBI:39332 relationship: is_part_of CHEBI:39334 relationship: is_enantiomer_of CHEBI:39335 is_a: CHEBI:50351 [Term] id: CHEBI:39337 name: (1S)-trans-(alphaR)-cypermethrin synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8347984 "Beilstein Registry Number" relationship: is_part_of CHEBI:39332 relationship: is_part_of CHEBI:39333 relationship: is_enantiomer_of CHEBI:39338 is_a: CHEBI:50351 [Term] id: CHEBI:39338 name: (1R)-trans-(alphaS)-cypermethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2228067 "Beilstein Registry Number" xref: Beilstein:8515823 "Beilstein Registry Number" relationship: is_part_of CHEBI:39332 relationship: is_part_of CHEBI:39333 relationship: is_part_of CHEBI:39334 relationship: is_enantiomer_of CHEBI:39337 is_a: CHEBI:50351 [Term] id: CHEBI:39339 name: (1S)-cis-(alphaS)-cypermethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@H](\\C=C(/Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8347982 "Beilstein Registry Number" relationship: is_part_of CHEBI:39334 is_a: CHEBI:50351 [Term] id: CHEBI:39340 name: (1S)-trans-(alphaS)-cypermethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:10104901 "Beilstein Registry Number" relationship: is_part_of CHEBI:39334 is_a: CHEBI:50351 [Term] id: CHEBI:39372 name: (1R)-cis-imiprothrin synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:39389 relationship: has_functional_parent CHEBI:39104 is_a: CHEBI:50351 [Term] id: CHEBI:39373 name: (1R)-trans-imiprothrin synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:39389 relationship: has_functional_parent CHEBI:39100 is_a: CHEBI:50351 [Term] id: CHEBI:39395 name: (Z)-(1R)-cis-tefluthrin synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:9430 is_a: CHEBI:50351 [Term] id: CHEBI:39396 name: (Z)-(1R)-trans-tefluthrin synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14ClF7O2" RELATED FORMULA [ChEBI:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10+/m1/s1" RELATED InChI [ChEBI:] relationship: is_part_of CHEBI:9430 is_a: CHEBI:50351 [Term] id: CHEBI:23444 name: cyclic esters is_a: CHEBI:35701 [Term] id: CHEBI:37734 name: phosphoric esters alt_id: CHEBI:26019 is_a: CHEBI:26079 is_a: CHEBI:35701 [Term] id: CHEBI:22324 name: alkyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:16648 name: dialkyl phosphates alt_id: CHEBI:4486 alt_id: CHEBI:23664 alt_id: CHEBI:14137 synonym: "dialkyl phosphate" RELATED [IntEnz:] is_a: CHEBI:22324 [Term] id: CHEBI:17941 name: diisopropyl fluorophosphate alt_id: CHEBI:4598 alt_id: CHEBI:14166 synonym: "Diisopropoxyphosphoryl fluoride" RELATED [ChemIDplus:] synonym: "Diisopropyl fluorophosphonate" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphofluoridate" RELATED [ChemIDplus:] synonym: "Diisopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphate" RELATED [ChemIDplus:] synonym: "Diisopropylfluorophosphoric acid ester" RELATED [ChemIDplus:] synonym: "Diisopropylphosphorofluoridate" RELATED [ChemIDplus:] synonym: "Fluorodiisopropyl phosphate" RELATED [ChemIDplus:] synonym: "Isofluorphate" RELATED [ChemIDplus:] synonym: "Isoflurophosphate" RELATED [ChemIDplus:] synonym: "Isopropyl fluophosphate" RELATED [ChemIDplus:] synonym: "Isopropyl phosphorofluoridate" RELATED [ChemIDplus:] synonym: "Neoglaucit" RELATED [ChemIDplus:] synonym: "O,O'-Diisopropyl phosphoryl fluoride" RELATED [ChemIDplus:] synonym: "bis(propan-2-yl) fluorophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisopropyl fluorophosphate" EXACT [KEGG COMPOUND:] synonym: "Isoflurophate" RELATED [KEGG COMPOUND:] synonym: "diisopropyl fluorophosphate" EXACT [IntEnz:] synonym: "C6H14FO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(F)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:55-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C00202 "KEGG COMPOUND" is_a: CHEBI:16648 [Term] id: CHEBI:38658 name: dicrotophos synonym: "(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" RELATED [ChemIDplus:] synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" RELATED [ChemIDplus:] synonym: "Bidrin" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" RELATED [ChemIDplus:] synonym: "C8H16NO5P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" RELATED InChI [ChEBI:] xref: ChemIDplus:141-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:141-66-2 "CAS Registry Number" xref: Beilstein:1880084 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 is_a: CHEBI:22153 is_a: CHEBI:33289 is_a: CHEBI:33286 [Term] id: CHEBI:38659 name: dimethylvinphos synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C10H10Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1998645 "Beilstein Registry Number" xref: ChemIDplus:2274-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:2274-67-1 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:33286 is_a: CHEBI:25708 is_a: CHEBI:16648 [Term] id: CHEBI:38728 name: monocrotophos synonym: "Azodrin" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate" RELATED [ChemIDplus:] synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" RELATED [ChemIDplus:] synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" RELATED [ChemIDplus:] synonym: "dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO5P" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2331934 "Beilstein Registry Number" xref: ChemIDplus:6923-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:6923-22-4 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 is_a: CHEBI:38623 [Term] id: CHEBI:38729 name: naled synonym: "1,2-dibromo-2,2-dichloroethyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" RELATED [ChemIDplus:] synonym: "O-(1,2-dibromo-2,2-dichloroethyl)-o,o-dimethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C4H7Br2Cl2O4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2049930 "Beilstein Registry Number" xref: ChemIDplus:300-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:300-76-5 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:16648 is_a: CHEBI:25708 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:24127 is_a: CHEBI:33282 is_a: CHEBI:36683 is_a: CHEBI:37141 [Term] id: CHEBI:37558 name: aryl dialkyl phosphates alt_id: CHEBI:13249 alt_id: CHEBI:2859 alt_id: CHEBI:22642 synonym: "aryl dialkyl phosphate" RELATED [IntEnz:] is_a: CHEBI:16648 is_a: CHEBI:36943 [Term] id: CHEBI:27827 name: paraoxon alt_id: CHEBI:25855 alt_id: CHEBI:7924 synonym: "O,O-diethyl O-p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "p-nitrophenyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "diethyl 4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "diethyl p-nitrophenyl phosphate" RELATED [ChemIDplus:] synonym: "diethyl paraoxon" RELATED [UM-BBD:] synonym: "ethyl paraoxon" RELATED [ChemIDplus:] synonym: "phosphacol" RELATED [ChemIDplus:] synonym: "phosphoric acid diethyl 4-nitrophenyl ester" RELATED [ChemIDplus:] synonym: "Paraoxon" EXACT [KEGG COMPOUND:] synonym: "C10H14NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=O)(OCC)OC1=CC=C(C=C1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1915526 "Beilstein Registry Number" xref: ChemIDplus:311-45-5 "CAS Registry Number" xref: Gmelin:51821 "Gmelin Registry Number" xref: ChEBI:c0088 "UM-BBD compID" xref: KEGG COMPOUND:311-45-5 "CAS Registry Number" xref: KEGG COMPOUND:C06606 "KEGG COMPOUND" is_a: CHEBI:37558 is_a: CHEBI:25708 [Term] id: CHEBI:4524 name: diethyl phenyl phosphate is_a: CHEBI:37558 [Term] id: CHEBI:27708 name: diethyl hydrogen phosphate alt_id: CHEBI:4529 alt_id: CHEBI:23712 alt_id: CHEBI:49570 is_a: CHEBI:16648 [Term] id: CHEBI:16785 name: diisopropyl hydrogen phosphate alt_id: CHEBI:4599 alt_id: CHEBI:23797 alt_id: CHEBI:14167 synonym: "Diisopropylphosphate" RELATED [ChemIDplus:] synonym: "Phosphoric acid, bis(1-methylethyl) ester" RELATED [ChemIDplus:] synonym: "diisopropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "diisopropyl phosphate" RELATED [IntEnz:] synonym: "C6H15O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)OP(O)(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)" RELATED InChI [ChEBI:] xref: ChemIDplus:1611-31-0 "CAS Registry Number" xref: KEGG COMPOUND:C03113 "KEGG COMPOUND" is_a: CHEBI:16648 [Term] id: CHEBI:34690 name: dichlorvos synonym: "2,2-Dichloroethenyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "2,2-dichloroethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "DDVP" RELATED [ChemIDplus:] synonym: "Dichlorvos" EXACT [KEGG COMPOUND:] synonym: "Dimethyl 2,2-dichlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "Dimethyl-2,2-dichlorovinyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, 2,2-dichloroethenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C4H7Cl2O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)O\\C=C(/Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1709141 "Beilstein Registry Number" xref: ChemIDplus:62-73-7 "CAS Registry Number" xref: KEGG COMPOUND:62-73-7 "CAS Registry Number" xref: NIST Chemistry WebBook:62-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C14430 "KEGG COMPOUND" is_a: CHEBI:37494 is_a: CHEBI:16648 is_a: CHEBI:38462 is_a: CHEBI:25708 is_a: CHEBI:35443 is_a: CHEBI:37733 is_a: CHEBI:24127 is_a: CHEBI:33282 is_a: CHEBI:38657 [Term] id: CHEBI:35005 name: tetrachlorvinphos synonym: "(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Gardona" RELATED [ChemIDplus:] synonym: "Stirofos" RELATED [ChemIDplus:] synonym: "Stirophos" RELATED [ChemIDplus:] synonym: "Tetrachlorvinphos" EXACT [KEGG COMPOUND:] synonym: "C10H9Cl4O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)O\\C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-" RELATED InChI [ChEBI:] xref: Beilstein:1890909 "Beilstein Registry Number" xref: ChemIDplus:22248-79-9 "CAS Registry Number" xref: KEGG COMPOUND:22248-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C14513 "KEGG COMPOUND" is_a: CHEBI:37494 is_a: CHEBI:16648 is_a: CHEBI:25708 is_a: CHEBI:38462 is_a: CHEBI:33286 is_a: CHEBI:37733 is_a: CHEBI:25705 is_a: CHEBI:22153 relationship: has_functional_parent CHEBI:38961 [Term] id: CHEBI:25381 name: monoalkyl phosphates is_a: CHEBI:22324 [Term] id: CHEBI:25256 name: methyl phosphate is_a: CHEBI:25381 [Term] id: CHEBI:28162 name: 3-(indol-3-yl)propyl phosphate alt_id: CHEBI:18975 alt_id: CHEBI:579 is_a: CHEBI:25381 is_a: CHEBI:24828 [Term] id: CHEBI:18032 name: 4-amino-2-methyl-5-phosphomethylpyrimidine alt_id: CHEBI:1779 alt_id: CHEBI:11954 alt_id: CHEBI:11958 alt_id: CHEBI:20309 synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2-methyl-5-phosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "4-Amino-5-phosphomethyl-2-methylpyrimidine" RELATED [KEGG COMPOUND:] synonym: "4-amino-5-phosphomethyl-2-methylpyrimidine" RELATED [ChEBI:] synonym: "C6H10N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(COP(O)(O)=O)C(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04556 "KEGG COMPOUND" is_a: CHEBI:25381 is_a: CHEBI:38338 [Term] id: CHEBI:46539 name: [(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:46777 [Term] id: CHEBI:17857 name: 4-methyl-5-(2-phosphonooxyethyl)thiazole alt_id: CHEBI:46182 alt_id: CHEBI:12024 alt_id: CHEBI:20439 alt_id: CHEBI:30638 alt_id: CHEBI:1892 alt_id: CHEBI:12023 synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE" RELATED [MSDchem:] synonym: "4-methyl-5-(2-phosphonooxyethyl)-thiazole" RELATED [ChEBI:] synonym: "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" RELATED [MSDchem:] synonym: "4-Methyl-5-(2-phosphoethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "C6H10NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCOP(O)(O)=O)SC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)" RELATED InChI [ChEBI:] xref: Beilstein:195538 "Beilstein Registry Number" xref: MSDchem:TZP "MSDchem" xref: MSDchem:THQ "MSDchem" xref: KEGG COMPOUND:C04327 "KEGG COMPOUND" is_a: CHEBI:25381 is_a: CHEBI:38418 [Term] id: CHEBI:44503 name: [(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:46777 [Term] id: CHEBI:43364 name: [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate is_a: CHEBI:38670 is_a: CHEBI:25381 is_a: CHEBI:46776 [Term] id: CHEBI:46312 name: \{(3R,4R)-1-[3-(aminocarbonyl)benzyl]-4-hydroxypyrrolidin-3-yl\}methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:22702 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:43639 name: [5-hydroxy-6-methyl-4-(\{[(4R)-3-oxoisoxazolidin-4-yl]amino\}methyl)pyridin-3-yl]methyl dihydrogen phosphate alt_id: CHEBI:43635 alt_id: CHEBI:41925 is_a: CHEBI:25381 is_a: CHEBI:38329 is_a: CHEBI:38198 [Term] id: CHEBI:42684 name: [(1R,2S,4R)-4-\{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino\}-2-hydroxycyclopentyl]methyl dihydrogen phosphate is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:25381 [Term] id: CHEBI:44219 name: (4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate is_a: CHEBI:25381 is_a: CHEBI:38338 [Term] id: CHEBI:42591 name: 2-(3-\{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl\}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:38418 is_a: CHEBI:25381 [Term] id: CHEBI:47505 name: 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate is_a: CHEBI:38337 is_a: CHEBI:25381 is_a: CHEBI:36683 [Term] id: CHEBI:46227 name: N-[(4-\{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](2-[(4-phosphonooxybutyl)carbamoylmethylsulfanyl]acetyl)amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:25381 [Term] id: CHEBI:45942 name: [(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(thymin-1-yl)cyclopentyl]methyl dihydrogen phosphate alt_id: CHEBI:40236 alt_id: CHEBI:45940 is_a: CHEBI:25381 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:43121 name: [(1R,4S,6S)-6-hydroxy-4-(thymin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:25381 [Term] id: CHEBI:37562 name: trialkyl phosphates is_a: CHEBI:22324 [Term] id: CHEBI:35019 name: tributyl phosphate is_a: CHEBI:37562 [Term] id: CHEBI:35037 name: tris(2-chloroethyl) phosphate is_a: CHEBI:37562 [Term] id: CHEBI:35038 name: tris(2-butoxyethyl) phosphate is_a: CHEBI:37562 [Term] id: CHEBI:38693 name: heptenophos synonym: "7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Hostaquick" RELATED [ChemIDplus:] synonym: "O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate" RELATED [ChemIDplus:] synonym: "Ragadan" RELATED [ChemIDplus:] synonym: "C9H12ClO4P" RELATED FORMULA [ChEBI:] synonym: "COP(=O)(OC)OC1=C(Cl)C2C=CCC12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1978448 "Beilstein Registry Number" xref: ChemIDplus:23560-59-0 "CAS Registry Number" xref: NIST Chemistry WebBook:23560-59-0 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37562 is_a: CHEBI:25708 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:36683 relationship: has_parent_hydride CHEBI:38694 [Term] id: CHEBI:38832 name: phosphamidon synonym: "2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus:] synonym: "2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide" RELATED [ChemIDplus:] synonym: "2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus:] synonym: "C10H19ClNO5P" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13171-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13171-21-6 "CAS Registry Number" xref: Beilstein:1801739 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37562 is_a: CHEBI:25708 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:38839 is_a: CHEBI:39094 [Term] id: CHEBI:46731 name: alkyl diphosphates is_a: CHEBI:22324 [Term] id: CHEBI:39700 name: (2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:35622 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:45395 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-2-methylpyridinium is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:38188 [Term] id: CHEBI:39890 name: 2-(3-\{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl\}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:45914 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:38418 is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:45966 name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:46212 name: 2-\{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl\}ethyl trihydrogen diphosphate is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:46731 [Term] id: CHEBI:46054 name: 2-\{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl\}ethyl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 is_a: CHEBI:26961 [Term] id: CHEBI:45929 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-\{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl\}-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:38338 is_a: CHEBI:38418 is_a: CHEBI:46731 is_a: CHEBI:37592 [Term] id: CHEBI:42508 name: [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate is_a: CHEBI:37143 is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:16629 name: 4-amino-2-methyl-5-diphosphomethylpyrimidine alt_id: CHEBI:11953 alt_id: CHEBI:11612 alt_id: CHEBI:19684 alt_id: CHEBI:1194 alt_id: CHEBI:20308 synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate" RELATED [IntEnz:] synonym: "2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate" RELATED [KEGG COMPOUND:] synonym: "4-Amino-2-methyl-5-diphosphomethylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "C6H11N3O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/f/h10-11,13H,7H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04752 "KEGG COMPOUND" is_a: CHEBI:38338 is_a: CHEBI:46731 [Term] id: CHEBI:40851 name: (3E)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}pent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:42217 name: (2R,3Z)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate is_a: CHEBI:46731 is_a: CHEBI:38338 [Term] id: CHEBI:26945 name: thiamine phosphates is_a: CHEBI:25703 relationship: has_functional_parent CHEBI:18385 is_a: CHEBI:37734 [Term] id: CHEBI:19435 name: 2-acetylthiamine diphosphate is_a: CHEBI:26945 [Term] id: CHEBI:18290 name: thiamine(1+) diphosphate chloride alt_id: CHEBI:26943 synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride" RELATED [IUBMB:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Coenzymate" RELATED [KEGG DRUG:] synonym: "Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide" RELATED [ChemIDplus:] synonym: "cocarboxilasa" RELATED INN [ChemIDplus:] synonym: "cocarboxylase" RELATED INN [ChemIDplus:] synonym: "cocarboxylasum" RELATED INN [ChemIDplus:] synonym: "thiamine diphosphate chloride" RELATED [ChEBI:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] synonym: "C12H19ClN4O7P2S" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H/fC12H19N4O7P2S.Cl/h17-18,20H,13H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:3875902 "Beilstein Registry Number" xref: KEGG DRUG:D01225 "KEGG DRUG" xref: ChemIDplus:154-87-0 "CAS Registry Number" is_a: CHEBI:26945 [Term] id: CHEBI:9532 name: thiamine(1+) diphosphate synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "TPP" RELATED [KEGG COMPOUND:] synonym: "ThPP" RELATED [KEGG COMPOUND:] synonym: "Thiamin diphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "thiamine diphosphate" RELATED [IntEnz:] synonym: "C12H19N4O7P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/fC12H19N4O7P2S/h17-18,20H,13H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:154-87-0 "CAS Registry Number" xref: Beilstein:3577792 "Beilstein Registry Number" xref: KEGG COMPOUND:C00068 "KEGG COMPOUND" is_a: CHEBI:26945 relationship: is_part_of CHEBI:18290 relationship: is_conjugate_acid_of CHEBI:45931 [Term] id: CHEBI:18338 name: thiamine(1+) monophosphate chloride alt_id: CHEBI:26944 synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamin dihydrogenphosphatchlorid" RELATED [ChemIDplus:] synonym: "monofosfotiamina" RELATED INN [ChemIDplus:] synonym: "monophosphoric ester of thiamine" RELATED [ChemIDplus:] synonym: "monophosphothiamine" RELATED INN [ChemIDplus:] synonym: "monophosphothiaminum" RELATED INN [ChemIDplus:] synonym: "thiamine monophosphate chloride" RELATED [ChemIDplus:] synonym: "vitamin B1 monophosphate" RELATED [ChemIDplus:] synonym: "vitamin B1 phosphate" RELATED [ChemIDplus:] synonym: "C12H18ClN4O4PS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H/fC12H18N4O4PS.Cl/h17-18H,13H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Gmelin:1107622 "Gmelin Registry Number" xref: Beilstein:3844977 "Beilstein Registry Number" xref: ChemIDplus:532-40-1 "CAS Registry Number" is_a: CHEBI:26945 [Term] id: CHEBI:9533 name: thiamine(1+) monophosphate synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "TMP" RELATED [KEGG COMPOUND:] synonym: "Thiamin monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamin phosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine monophosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine phosphate" RELATED [KEGG COMPOUND:] synonym: "thiamine phosphate" RELATED [IntEnz:] synonym: "C12H18N4O4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1063443 "Gmelin Registry Number" xref: Beilstein:3916670 "Beilstein Registry Number" xref: KEGG COMPOUND:532-40-1 "CAS Registry Number" xref: KEGG COMPOUND:C01081 "KEGG COMPOUND" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:37574 relationship: is_part_of CHEBI:18338 [Term] id: CHEBI:18284 name: thiamine(1+) triphosphate(1-) alt_id: CHEBI:26946 alt_id: CHEBI:15232 synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "TTP" RELATED [ChEBI:] synonym: "thiamine triphosphate" RELATED [UniProt:] synonym: "C12H19N4O10P3S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/f/h17,20,22H,13H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3475-65-8 "CAS Registry Number" xref: Beilstein:3812917 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:9534 is_a: CHEBI:26945 [Term] id: CHEBI:978 name: 2-(1-hydroxyethyl)thiamine diphosphate synonym: "2-(alpha-Hydroxyethyl)thiamine diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxyethyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H23N4O8P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05125 "KEGG COMPOUND" is_a: CHEBI:26945 [Term] id: CHEBI:29141 name: 2-methyl-1-hydroxybutylthiamine diphosphate synonym: "1-hydroxy-2-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "1-hydroxy-2-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "2-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCP(O)(=O)OP(O)(O)=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:26945 [Term] id: CHEBI:45853 name: [(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate is_a: CHEBI:29141 [Term] id: CHEBI:48522 name: 2-methyl-1-hydroxypropylthiamine diphosphate alt_id: CHEBI:45938 alt_id: CHEBI:29142 synonym: "CC(C)C(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCP(O)(=O)OP(O)(O)=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N4O7P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(30-16)5-6-28(22,23)27-29(24,25)26/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:26945 [Term] id: CHEBI:1463 name: 3-carboxy-1-hydroxypropylthiamine diphosphate synonym: "2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate" RELATED [ChEBI:] synonym: "3-Carboxy-1-hydroxypropyl-ThPP" RELATED [KEGG COMPOUND:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26N4O10P2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(C[N+]2=C(SC(CCOP(O)(=O)OP(O)(O)=O)=C2C)C(O)CCC(O)=O)C(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05381 "KEGG COMPOUND" is_a: CHEBI:26945 [Term] id: CHEBI:29143 name: 3-methyl-1-hydroxybutylthiamine diphosphate synonym: "1-hydroxy-3-methylbutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "1-hydroxy-3-methylbutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "3-methyl-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCP(O)(=O)OP(O)(O)=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28N4O7P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(31-17)5-6-29(23,24)28-30(25,26)27/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:26945 [Term] id: CHEBI:46359 name: [(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate is_a: CHEBI:29143 [Term] id: CHEBI:29144 name: 4-carboxy-1-hydroxybutylthiamine diphosphate synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-1-hydroxybutyl-thiamine diphosphate" RELATED [ChEBI:] synonym: "4-carboxy-1-hydroxybutyl-thiamine pyrophosphate" RELATED [ChEBI:] synonym: "C17H27N4O9P2S" RELATED FORMULA [ChEBI:] synonym: "CC1=NC(N)=C(C[N+]2=C(SC(CCP(O)(=O)OP(O)(O)=O)=C2C)C(O)CCCC(O)=O)C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1" RELATED InChI [ChEBI:] is_a: CHEBI:26945 [Term] id: CHEBI:37574 name: thiamine(1+) monophosphate(1-) alt_id: CHEBI:46189 alt_id: CHEBI:15231 alt_id: CHEBI:15230 synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "THIAMIN PHOSPHATE" RELATED [MSDchem:] synonym: "C12H17N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/f/h17H,13H2" RELATED InChI [ChEBI:] xref: Gmelin:1056035 "Gmelin Registry Number" xref: Beilstein:3917125 "Beilstein Registry Number" xref: MSDchem:TPS "MSDchem" relationship: is_conjugate_base_of CHEBI:9533 relationship: is_conjugate_acid_of CHEBI:37575 is_a: CHEBI:26945 [Term] id: CHEBI:37575 name: thiamine(1+) monophosphate(2-) synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N4O4PS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1/fC12H16N4O4PS/h13H2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:7232643 "Beilstein Registry Number" is_a: CHEBI:26945 relationship: is_conjugate_base_of CHEBI:37574 [Term] id: CHEBI:45931 name: thiamine(1+) diphosphate(1-) alt_id: CHEBI:45930 alt_id: CHEBI:49939 alt_id: CHEBI:15229 synonym: "THIAMIN DIPHOSPHATE" RELATED [MSDchem:] synonym: "THIAMINE DIPHOSPHATE" RELATED [MSDchem:] synonym: "2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamin pyrophosphate" RELATED [ChemIDplus:] synonym: "thiamine diphosphate" RELATED [IntEnz:] synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:] synonym: "C12H18N4O7P2S" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/f/h17,20H,13H2" RELATED InChI [ChEBI:] xref: MSDchem:TDP "MSDchem" xref: MSDchem:TPP "MSDchem" xref: ChemIDplus:136-09-4 "CAS Registry Number" xref: Beilstein:4168438 "Beilstein Registry Number" is_a: CHEBI:26945 relationship: is_conjugate_base_of CHEBI:9532 [Term] id: CHEBI:9534 name: thiamine(1+) triphosphate synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamin triphosphate" RELATED [KEGG COMPOUND:] synonym: "Thiamine triphosphate" RELATED [KEGG COMPOUND:] synonym: "thiamine triphosphate" RELATED [IntEnz:] synonym: "C12H20N4O10P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1/fC12H20N4O10P3S/h17-18,20,22H,13H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3475-65-8 "CAS Registry Number" xref: Beilstein:3808304 "Beilstein Registry Number" xref: KEGG COMPOUND:C03028 "KEGG COMPOUND" is_a: CHEBI:26945 relationship: is_conjugate_acid_of CHEBI:18284 [Term] id: CHEBI:46000 name: [hydroxy(phenyl)methyl]thiamine diphosphate is_a: CHEBI:26945 [Term] id: CHEBI:37481 name: amidoalkyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:26073 name: phosphopantetheines is_a: CHEBI:25845 is_a: CHEBI:37481 [Term] id: CHEBI:16858 name: pantetheine 4'-phosphate alt_id: CHEBI:25844 alt_id: CHEBI:14825 alt_id: CHEBI:7914 alt_id: CHEBI:14738 alt_id: CHEBI:14735 alt_id: CHEBI:14736 alt_id: CHEBI:11916 synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Psh-4'-P" RELATED [ChemIDplus:] synonym: "pantotheine-4'-phosphate" RELATED [UM-BBD:] synonym: "4'-Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Phosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "pantetheine 4'-phosphate" EXACT [IntEnz:] synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/f/h12-13,17-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:2226-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C01134 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:47942 is_a: CHEBI:26073 [Term] id: CHEBI:4222 name: D-pantetheine 4'-phosphate is_a: CHEBI:16858 [Term] id: CHEBI:28228 name: S-acetylphosphopantotheine alt_id: CHEBI:8941 alt_id: CHEBI:22030 alt_id: CHEBI:12739 synonym: "S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Acetylphosphopantetheine" RELATED [KEGG COMPOUND:] synonym: "S-acetylphosphopantotheine" EXACT [IntEnz:] synonym: "C13H25N2O8PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)" RELATED InChI [ChEBI:] xref: Beilstein:6784226 "Beilstein Registry Number" xref: KEGG COMPOUND:C03725 "KEGG COMPOUND" is_a: CHEBI:26073 [Term] id: CHEBI:21984 name: O(3)-(pantetheinylphospho)-L-serine is_a: CHEBI:26073 is_a: CHEBI:21968 [Term] id: CHEBI:47942 name: pantetheine 4'-phosphate(2-) synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/fC11H21N2O7PS/h12-13H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:26073 relationship: is_conjugate_base_of CHEBI:16858 [Term] id: CHEBI:47982 name: pantetheine 4'-phosphate group synonym: "{[3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butoxy]phosphinato}oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H21N2O7PS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47942 [Term] id: CHEBI:47981 name: S-acylpantetheine 4'-phosphate(2-) synonym: "N-[2-(acylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:26073 [Term] id: CHEBI:47983 name: S-acylpantetheine 4'-phosphate group synonym: "({4-[(3-{[2-(acylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy}phosphinato)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H27N2O8PS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47981 [Term] id: CHEBI:15905 name: (R)-4'-phosphopantothenic acid alt_id: CHEBI:18702 alt_id: CHEBI:4082 synonym: "(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" RELATED [IUPAC:] synonym: "phosphopantothenic acid" RELATED [ChemIDplus:] synonym: "(R)-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "D-4'-Phosphopantothenate" RELATED [KEGG COMPOUND:] synonym: "C9H18NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1/f/h10-11,15-16H" RELATED InChI [ChEBI:] xref: Beilstein:4754999 "Beilstein Registry Number" xref: ChemIDplus:5875-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C03492 "KEGG COMPOUND" is_a: CHEBI:37481 relationship: has_functional_parent CHEBI:46905 relationship: is_conjugate_acid_of CHEBI:12886 [Term] id: CHEBI:28475 name: phosphoglycolohydroxamic acid alt_id: CHEBI:8148 alt_id: CHEBI:8157 alt_id: CHEBI:26072 alt_id: CHEBI:26056 is_a: CHEBI:37481 is_a: CHEBI:24650 [Term] id: CHEBI:12886 name: (R)-4'-phosphopantothenate(1-) synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1/fC9H17NO8P/h10,15-16H/q-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:46905 is_a: CHEBI:37481 relationship: is_conjugate_base_of CHEBI:15905 relationship: is_conjugate_acid_of CHEBI:20891 [Term] id: CHEBI:20891 name: (R)-4'-phosphopantothenate(2-) synonym: "3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1/fC9H16NO8P/h10,15H/q-2" RELATED InChI [ChEBI:] xref: Beilstein:9284851 "Beilstein Registry Number" is_a: CHEBI:37481 relationship: is_conjugate_base_of CHEBI:12886 relationship: has_functional_parent CHEBI:46905 relationship: is_conjugate_acid_of CHEBI:10986 [Term] id: CHEBI:10986 name: (R)-4'-phosphopantothenate(3-) synonym: "(R)-4'-phosphopantothenate" RELATED [IntEnz:] synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15NO8P" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1/fC9H15NO8P/h10H/q-3" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:46905 is_a: CHEBI:37481 relationship: is_conjugate_base_of CHEBI:20891 [Term] id: CHEBI:36942 name: pterin phosphates is_a: CHEBI:26375 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:28210 name: 2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate alt_id: CHEBI:19461 alt_id: CHEBI:1007 is_a: CHEBI:36942 is_a: CHEBI:20772 is_a: CHEBI:25500 is_a: CHEBI:38797 [Term] id: CHEBI:15998 name: (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate alt_id: CHEBI:19465 alt_id: CHEBI:11512 alt_id: CHEBI:1011 alt_id: CHEBI:11517 synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine" RELATED [ChemIDplus:] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate" RELATED [IntEnz:] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydropterin pyrophosphate" RELATED [KEGG COMPOUND:] synonym: "C7H11N5O8P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/f/h9,13-15,17H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:8397629 "Beilstein Registry Number" xref: ChemIDplus:3545-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C04807 "KEGG COMPOUND" is_a: CHEBI:36942 is_a: CHEBI:38797 [Term] id: CHEBI:18372 name: 7,8-dihydroneopterin 3'-triphosphate alt_id: CHEBI:11509 alt_id: CHEBI:19455 alt_id: CHEBI:28069 alt_id: CHEBI:1002 alt_id: CHEBI:20684 alt_id: CHEBI:12201 synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin" RELATED [ChEBI:] synonym: "7,8-dihydroneopterin 3'-triphosphate" EXACT [IUBMB:] synonym: "2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" RELATED [KEGG COMPOUND:] synonym: "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin" RELATED [KEGG COMPOUND:] synonym: "7,8-dihydroneopterin 3'-triphosphate" EXACT [IntEnz:] synonym: "C9H16N5O13P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1/f/h11,14,18-19,21,23H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04895 "KEGG COMPOUND" is_a: CHEBI:36942 is_a: CHEBI:25500 is_a: CHEBI:38797 [Term] id: CHEBI:35203 name: molybdopterins is_a: CHEBI:36942 [Term] id: CHEBI:44074 name: molybdopterin alt_id: CHEBI:6969 alt_id: CHEBI:44067 synonym: "H2Dtpp-mP" RELATED [ChEBI:] synonym: "Molybdopterin" EXACT [KEGG COMPOUND:] synonym: "[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dtpp" RELATED [COMe:] synonym: "molybdopterin" EXACT [IntEnz:] synonym: "C10H12N5O6PS2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1/f/h13,15,17-18H,11H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05924 "KEGG COMPOUND" xref: COMe:MOL000078 "COMe" xref: MSDchem:MTE "MSDchem" is_a: CHEBI:35203 [Term] id: CHEBI:43955 name: molybdopterin cytosine dinucleotide alt_id: CHEBI:25373 alt_id: CHEBI:43948 synonym: "5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Dtpp-mCDP" RELATED [ChEBI:] synonym: "dtpp-mCDP" RELATED [COMe:] synonym: "molybdopterin cytosine dinucleotide" EXACT [ChEBI:] synonym: "PTERIN CYTOSINE DINUCLEOTIDE" RELATED [MSDchem:] synonym: "C19H26N8O13P2S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(N)=NC5=O)O2)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1/f/h24,26,32,34H,20-21H2" RELATED InChI [ChEBI:] xref: COMe:MOL000080 "COMe" xref: MSDchem:MCN "MSDchem" is_a: CHEBI:35203 [Term] id: CHEBI:21275 name: L-cysteinyl molybdopterins is_a: CHEBI:35203 is_a: CHEBI:25372 [Term] id: CHEBI:37669 name: methanopterins is_a: CHEBI:26375 is_a: CHEBI:36942 [Term] id: CHEBI:37660 name: methanopterin synonym: "1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H41N6O16P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C3=C(C)NC4=NC(N)=NC(=O)C4=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1/f/h33,39,45,47H,31H2" RELATED InChI [ChEBI:] xref: ChemIDplus:79484-89-2 "CAS Registry Number" is_a: CHEBI:37669 [Term] id: CHEBI:26914 name: tetrahydromethanopterins is_a: CHEBI:37669 [Term] id: CHEBI:17975 name: 5,10-(methanylylidene)tetrahydromethanopterin alt_id: CHEBI:12067 alt_id: CHEBI:1988 alt_id: CHEBI:12647 alt_id: CHEBI:20501 alt_id: CHEBI:12070 synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" RELATED [IUPAC:] synonym: "5,10-(methanylylidene)tetrahydromethanopterin" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-methenyl-5,6,7,8-tetrahydromethanopterin" RELATED [IntEnz:] synonym: "5,10-Methenyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5,10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "N5,N10-Methenyltetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "N(5),N(10)-methenyltetrahydromethanopterin" RELATED [IntEnz:] synonym: "5,10-methenyltetrahydromethanopterin" RELATED [IntEnz:] synonym: "C31H44N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)NC3=C(C(=O)NC(N)=N3)[N+]1=CN([C@@H]2C)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1/fC31H44N6O16P/h33,35,40,46,48H,32H2/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04330 "KEGG COMPOUND" xref: ChEBI:c0349 "UM-BBD compID" is_a: CHEBI:26914 [Term] id: CHEBI:16568 name: 5,10-methylenetetrahydromethanopterin alt_id: CHEBI:20504 alt_id: CHEBI:12072 alt_id: CHEBI:12648 alt_id: CHEBI:1990 synonym: "1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10-methylenetetrahydromethanopterin" EXACT [IntEnz:] synonym: "N(5),N(10)-methylenetetrahydromethanopterin" RELATED [IntEnz:] synonym: "5,10-Methylenetetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "N5,N10-Methylenetetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "C31H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](C)NC3=C(N1CN([C@@H]2C)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1/f/h33,35,40,46,48H,32H2" RELATED InChI [ChEBI:] xref: ChEBI:c0350 "UM-BBD compID" xref: KEGG COMPOUND:C04377 "KEGG COMPOUND" is_a: CHEBI:26914 [Term] id: CHEBI:17349 name: 5-methyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:2092 alt_id: CHEBI:20603 alt_id: CHEBI:12143 is_a: CHEBI:26914 [Term] id: CHEBI:17114 name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:7398 alt_id: CHEBI:12652 alt_id: CHEBI:43134 alt_id: CHEBI:21846 synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-Formyltetrahydromethanopterin" RELATED [ChemIDplus:] synonym: "5-Formyl-5,6,7,8-tetrahydromethanopterin" RELATED [KEGG COMPOUND:] synonym: "5-Formyl-H4MPT" RELATED [KEGG COMPOUND:] synonym: "N(5)-formyl-5,6,7,8-tetrahydromethanopterin" EXACT [IntEnz:] synonym: "5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL" RELATED [MSDchem:] synonym: "5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] synonym: "N5-formyl-5,6,7,8-tetrahydromethanopterin" RELATED [ChEBI:] synonym: "C31H45N6O17P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(NC1=CC=C(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)C=C1)C3N(C=O)C4=C(N[C@@]3([H])C)N=C(N)NC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:99451-79-3 "CAS Registry Number" xref: KEGG COMPOUND:99451-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C01274 "KEGG COMPOUND" xref: MSDchem:H4Z "MSDchem" is_a: CHEBI:26914 [Term] id: CHEBI:17321 name: 5,6,7,8-tetrahydromethanopterin alt_id: CHEBI:12076 alt_id: CHEBI:1992 synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol" RELATED [IUBMB:] synonym: "1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-" RELATED [ChemIDplus:] synonym: "tetrahydromethanopterin" RELATED [IUBMB:] synonym: "tetrahydromethanopterin" RELATED [IntEnz:] synonym: "5,6,7,8-Tetrahydromethanopterin" EXACT [KEGG COMPOUND:] synonym: "H4MPT" RELATED [KEGG COMPOUND:] synonym: "C30H45N6O16P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C3NC4=C(N[C@H]3C)N=C(N)NC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1/f/h33,36,39,45,47H,31H2" RELATED InChI [ChEBI:] xref: ChemIDplus:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:92481-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01217 "KEGG COMPOUND" is_a: CHEBI:26914 [Term] id: CHEBI:28244 name: 6-(1,2-dihydroxy-1-methyl-3-triphosphooxypropyl)-7-methyl-7,8-dihydropterin alt_id: CHEBI:2159 alt_id: CHEBI:20683 is_a: CHEBI:36942 is_a: CHEBI:38797 is_a: CHEBI:28670 [Term] id: CHEBI:48954 name: 7,8-dihydroneopterin 3'-phosphate alt_id: CHEBI:4577 alt_id: CHEBI:23756 synonym: "(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroneopterin phosphate" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate" RELATED [ChEBI:] synonym: "C9H14N5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(O)=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1/f/h11,14,18-19H,10H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05925 "KEGG COMPOUND" xref: Beilstein:2313670 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17001 is_a: CHEBI:38797 is_a: CHEBI:25500 is_a: CHEBI:36942 [Term] id: CHEBI:36943 name: aryl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:17440 name: 4-nitrophenyl dihydrogen phosphate alt_id: CHEBI:1915 alt_id: CHEBI:40049 alt_id: CHEBI:20458 alt_id: CHEBI:12035 synonym: "4-nitrophenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Nitrophenyl dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "nitrophenylphosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "phosphoric acid, mono(p-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "4-Nitrophenyl phosphate" RELATED [KEGG COMPOUND:] synonym: "4-NITROPHENYL PHOSPHATE" RELATED [MSDchem:] synonym: "4-nitrophenyl phosphate" RELATED [IntEnz:] synonym: "C6H6NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:330-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C03360 "KEGG COMPOUND" xref: MSDchem:4NP "MSDchem" xref: ChemIDplus:330-13-2 "CAS Registry Number" is_a: CHEBI:36943 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:37548 name: phenyl phosphate alt_id: CHEBI:8073 alt_id: CHEBI:26001 is_a: CHEBI:36943 [Term] id: CHEBI:3122 name: bis-4-nitrophenyl phosphate is_a: CHEBI:36943 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:4532 name: diethylstilbestrol diphosphate relationship: has_functional_parent CHEBI:41922 is_a: CHEBI:36943 [Term] id: CHEBI:31855 name: miproxifene phosphate is_a: CHEBI:36943 [Term] id: CHEBI:35033 name: triphenyl phosphate is_a: CHEBI:36943 [Term] id: CHEBI:7683 name: O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate is_a: CHEBI:37512 is_a: CHEBI:36943 is_a: CHEBI:27577 is_a: CHEBI:37773 [Term] id: CHEBI:37917 name: 3-O-methylfluorescein 6-phosphate synonym: "3-O-methylfluorescein phosphate" RELATED [ChEBI:] synonym: "3-OMFP" RELATED [ChEBI:] synonym: "6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "OMFP" RELATED [ChEBI:] synonym: "mFP" RELATED [ChEBI:] synonym: "C21H15O8P" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C24OC(=O)c5ccccc45)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/f/h23-24H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:36943 [Term] id: CHEBI:37494 name: alkenyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:37512 name: organic thiophosphates is_a: CHEBI:25703 is_a: CHEBI:37511 is_a: CHEBI:37734 is_a: CHEBI:25716 [Term] id: CHEBI:34735 name: edifenphos is_a: CHEBI:37512 [Term] id: CHEBI:34761 name: fenthion synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" RELATED [KEGG COMPOUND:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "Fenthion" EXACT [KEGG COMPOUND:] synonym: "MPP" RELATED [KEGG COMPOUND:] synonym: "Mercaptophos" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" RELATED [ChemIDplus:] synonym: "C10H15O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1974129 "Beilstein Registry Number" xref: ChemIDplus:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:55-38-9 "CAS Registry Number" xref: NIST Chemistry WebBook:55-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C14420 "KEGG COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 is_a: CHEBI:37733 relationship: has_functional_parent CHEBI:38681 [Term] id: CHEBI:6651 name: malathion synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" RELATED [ChemIDplus:] synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" RELATED [ChemIDplus:] synonym: "Karbofos" RELATED [ChemIDplus:] synonym: "Malathion" EXACT [KEGG COMPOUND:] synonym: "Maldison" RELATED [NIST Chemistry WebBook:] synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "carbophos" RELATED [NIST Chemistry WebBook:] synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" RELATED [ChemIDplus:] synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptothion" RELATED [NIST Chemistry WebBook:] synonym: "C10H19O6PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:121-75-5 "CAS Registry Number" xref: KEGG COMPOUND:121-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:121-75-5 "CAS Registry Number" xref: ChemIDplus:1804525 "Beilstein Registry Number" xref: KEGG COMPOUND:C07497 "KEGG COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:36952 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:37733 is_a: CHEBI:38706 [Term] id: CHEBI:27928 name: parathion alt_id: CHEBI:25857 alt_id: CHEBI:7927 synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "diethyl p-nitrophenyl thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "diethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "ethyl parathion" RELATED [NIST Chemistry WebBook:] synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" RELATED [NIST Chemistry WebBook:] synonym: "DNTP" RELATED [KEGG COMPOUND:] synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "Parathion" EXACT [KEGG COMPOUND:] synonym: "Thiophos" RELATED [KEGG COMPOUND:] synonym: "C10H14NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2059093 "Beilstein Registry Number" xref: ChemIDplus:56-38-2 "CAS Registry Number" xref: NIST Chemistry WebBook:56-38-2 "CAS Registry Number" xref: ChEBI:c0084 "UM-BBD compID" xref: KEGG COMPOUND:56-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C06604 "KEGG COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:38462 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:25715 [Term] id: CHEBI:22066 name: S-phospho-L-cysteine is_a: CHEBI:26051 is_a: CHEBI:37512 is_a: CHEBI:47910 [Term] id: CHEBI:34520 name: acephate synonym: "O,S-dimethyl acetylamidothiophosphate" RELATED [IUPAC:] synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acephate" EXACT [KEGG COMPOUND:] synonym: "Acetamidophos" RELATED [ChemIDplus:] synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" RELATED [ChemIDplus:] synonym: "O,S-Dimethylacetylphosphoroamidothioate" RELATED [KEGG COMPOUND:] synonym: "C4H10NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(NC(C)=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1936365 "Beilstein Registry Number" xref: ChemIDplus:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:30560-19-1 "CAS Registry Number" xref: NIST Chemistry WebBook:30560-19-1 "CAS Registry Number" xref: KEGG COMPOUND:C14426 "KEGG COMPOUND" is_a: CHEBI:37716 is_a: CHEBI:17102 is_a: CHEBI:37512 is_a: CHEBI:22153 is_a: CHEBI:25715 is_a: CHEBI:38462 is_a: CHEBI:33286 [Term] id: CHEBI:28006 name: O,O-diethyl hydrogen thiophosphate alt_id: CHEBI:4533 alt_id: CHEBI:23713 is_a: CHEBI:37512 [Term] id: CHEBI:34757 name: fenitrothion synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenitrothion" EXACT [KEGG COMPOUND:] synonym: "MEP" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate" RELATED [KEGG COMPOUND:] synonym: "O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate" RELATED [ChemIDplus:] synonym: "C9H12NO5PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:122-14-5 "CAS Registry Number" xref: KEGG COMPOUND:122-14-5 "CAS Registry Number" xref: Beilstein:1887367 "Beilstein Registry Number" xref: KEGG COMPOUND:C14442 "KEGG COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:22153 is_a: CHEBI:37733 relationship: has_functional_parent CHEBI:38683 [Term] id: CHEBI:34760 name: fensulfothion synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" RELATED [IUPAC:] synonym: "Dasanit" RELATED [ChemIDplus:] synonym: "Fensulfothion" EXACT [KEGG COMPOUND:] synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" RELATED [ChemIDplus:] synonym: "C11H17O4PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:115-90-2 "CAS Registry Number" xref: KEGG COMPOUND:115-90-2 "CAS Registry Number" xref: NIST Chemistry WebBook:115-90-2 "CAS Registry Number" xref: Beilstein:2219515 "Beilstein Registry Number" xref: KEGG COMPOUND:C14510 "KEGG COMPOUND" is_a: CHEBI:37512 is_a: CHEBI:35813 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:33289 is_a: CHEBI:25491 relationship: has_functional_parent CHEBI:38688 [Term] id: CHEBI:2953 name: azinphos-methyl synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Azinphos methyl" RELATED [KEGG COMPOUND:] synonym: "Azinphosmethyl" RELATED [ChemIDplus:] synonym: "Guthion" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] synonym: "C10H12N3O3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)SCN1N=Nc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:280476 "Beilstein Registry Number" xref: ChemIDplus:86-50-0 "CAS Registry Number" xref: KEGG COMPOUND:86-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:86-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C11018 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:37733 relationship: has_parent_hydride CHEBI:38586 is_a: CHEBI:33286 [Term] id: CHEBI:38587 name: azinphos-ethyl synonym: "3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Azinphos ethyl" RELATED [ChemIDplus:] synonym: "Ethyl azinphos" RELATED [ChemIDplus:] synonym: "Gusathion" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus:] synonym: "C12H16N3O3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2642-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2642-71-9 "CAS Registry Number" xref: Beilstein:297468 "Beilstein Registry Number" is_a: CHEBI:22153 relationship: has_parent_hydride CHEBI:38586 is_a: CHEBI:25715 is_a: CHEBI:37512 is_a: CHEBI:38462 is_a: CHEBI:33286 [Term] id: CHEBI:38588 name: cadusafos synonym: "O-ethyl S,S-bis(1-methylpropyl) dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl S,S-bis(butan-2-yl) phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ebufos" RELATED [ChemIDplus:] synonym: "O-Ethyl-S,S-di-sec-butylphosphorodithioate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester" RELATED [ChemIDplus:] synonym: "S,S-Di-sec-butyl O-ethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "C10H23O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)SC(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:95465-99-9 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25491 is_a: CHEBI:33286 [Term] id: CHEBI:38590 name: chlorethoxyfos synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate" RELATED [IUPAC:] synonym: "Chlorethoxyphos" RELATED [ChemIDplus:] synonym: "Chloroethoxyfos" RELATED [ChemIDplus:] synonym: "C6H11Cl4O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2505303 "Beilstein Registry Number" xref: ChemIDplus:54593-83-8 "CAS Registry Number" is_a: CHEBI:33286 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:38462 is_a: CHEBI:25705 [Term] id: CHEBI:38603 name: chlormephos synonym: "S-(chloromethyl) O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-(chloromethyl) O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlormephos" EXACT [ChemIDplus:] synonym: "Chlormethylfos" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "C5H12ClO2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1680996 "Beilstein Registry Number" xref: ChemIDplus:24934-91-6 "CAS Registry Number" is_a: CHEBI:33286 is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 [Term] id: CHEBI:34631 name: chlorpyrifos synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "Chlorpyrifos" EXACT [KEGG COMPOUND:] synonym: "Chlorpyrifos-ethyl" RELATED [ChemIDplus:] synonym: "Chlorpyriphos" RELATED [KEGG COMPOUND:] synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "Trichlorpyrphos" RELATED [ChemIDplus:] synonym: "m-Chlorpyrifos" RELATED [NIST Chemistry WebBook:] synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "C9H11Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1545756 "Beilstein Registry Number" xref: ChemIDplus:2921-88-2 "CAS Registry Number" xref: KEGG COMPOUND:2921-88-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2921-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C14322 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:33286 is_a: CHEBI:37733 is_a: CHEBI:25715 is_a: CHEBI:37512 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:34632 name: chlorpyrifos-methyl synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC:] synonym: "Chloropyriphos-methyl" RELATED [KEGG COMPOUND:] synonym: "Chlorpyrifos O,O-dimethyl analog" RELATED [ChemIDplus:] synonym: "Chlorpyrifos-methyl" EXACT [KEGG COMPOUND:] synonym: "Methyl chlorpyrifos" RELATED [ChemIDplus:] synonym: "Methyl chlorpyriphos" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" RELATED [ChemIDplus:] synonym: "Trichlormethylfos" RELATED [ChemIDplus:] synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "C7H7Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1541078 "Beilstein Registry Number" xref: ChemIDplus:5598-13-0 "CAS Registry Number" xref: KEGG COMPOUND:5598-13-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5598-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C14520 "KEGG COMPOUND" is_a: CHEBI:33286 is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:38621 name: cyanophos synonym: "4-(Dimethoxyphosphinothioyloxy)benzonitrile" RELATED [ChemIDplus:] synonym: "O-(4-cyanophenyl) O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-cyanophenyl) O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Ciafos" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(4-cyanophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-O-p-cyanophenyl phosphorothioate" RELATED [ChemIDplus:] synonym: "O-p-Cyanophenyl O,O-dimethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C9H10NO3PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2636-26-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2636-26-2 "CAS Registry Number" xref: Beilstein:2695901 "Beilstein Registry Number" is_a: CHEBI:33286 is_a: CHEBI:38462 is_a: CHEBI:25715 is_a: CHEBI:37512 relationship: has_functional_parent CHEBI:38622 [Term] id: CHEBI:38624 name: demeton-S-methyl synonym: "O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-ethylmercaptoethyl thiophosphate" RELATED [ChemIDplus:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "DSM" RELATED [NIST Chemistry WebBook:] synonym: "phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C6H15O3PS2" RELATED FORMULA [ChEBI:] synonym: "CCSCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1707311 "Beilstein Registry Number" xref: ChemIDplus:919-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:919-86-8 "CAS Registry Number" is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38625 [Term] id: CHEBI:34682 name: diazinon synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Diazinon" EXACT [KEGG COMPOUND:] synonym: "Dimpylate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" RELATED [ChemIDplus:] synonym: "C12H21N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:273790 "Beilstein Registry Number" xref: ChemIDplus:333-41-5 "CAS Registry Number" xref: KEGG COMPOUND:333-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:333-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C14324 "KEGG COMPOUND" is_a: CHEBI:33286 is_a: CHEBI:22153 is_a: CHEBI:37733 is_a: CHEBI:25491 is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38629 is_a: CHEBI:39447 [Term] id: CHEBI:34714 name: dimethoate synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethoate" EXACT [KEGG COMPOUND:] synonym: "Phosphamide" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] synonym: "C5H12NO3PS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:60-51-5 "CAS Registry Number" xref: KEGG COMPOUND:60-51-5 "CAS Registry Number" xref: NIST Chemistry WebBook:60-51-5 "CAS Registry Number" xref: KEGG COMPOUND:C14326 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:22153 is_a: CHEBI:37733 relationship: has_functional_parent CHEBI:38731 [Term] id: CHEBI:38661 name: disulfoton synonym: "O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester" RELATED [ChemIDplus:] synonym: "C8H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1709167 "Beilstein Registry Number" xref: ChemIDplus:298-04-4 "CAS Registry Number" xref: NIST Chemistry WebBook:298-04-4 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38665 name: ethoprophos synonym: "O-ethyl S,S-dipropyl dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl S,S-dipropyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethoprop" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" RELATED [ChemIDplus:] synonym: "C8H19O2PS2" RELATED FORMULA [ChEBI:] synonym: "CCCSP(=O)(OCC)SCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13194-48-4 "CAS Registry Number" xref: NIST Chemistry WebBook:13194-48-4 "CAS Registry Number" xref: Beilstein:8139788 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:35444 [Term] id: CHEBI:38663 name: ethion synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" RELATED [IUPAC:] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" RELATED [ChemIDplus:] synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" RELATED [ChemIDplus:] synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" RELATED [ChemIDplus:] synonym: "C9H22O4P2S4" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1804530 "Beilstein Registry Number" xref: ChemIDplus:563-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:563-12-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38677 name: famphur synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Famophos" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C10H16NO5PS2" RELATED FORMULA [ChEBI:] synonym: "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:52-85-7 "CAS Registry Number" xref: NIST Chemistry WebBook:52-85-7 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:35443 relationship: has_functional_parent CHEBI:38678 [Term] id: CHEBI:38689 name: fonofos synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" RELATED [ChemIDplus:] synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dyphonate" RELATED [ChemIDplus:] synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" RELATED [ChemIDplus:] synonym: "C10H15OPS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(CC)Sc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1958949 "Beilstein Registry Number" xref: ChemIDplus:944-22-9 "CAS Registry Number" xref: NIST Chemistry WebBook:944-22-9 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:37733 is_a: CHEBI:33286 [Term] id: CHEBI:34801 name: isoxathion synonym: "O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "Isoxathion" EXACT [KEGG COMPOUND:] synonym: "Karphos" RELATED [KEGG COMPOUND:] synonym: "O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "C13H16NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cc(on1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:18854-01-8 "CAS Registry Number" xref: NIST Chemistry WebBook:18854-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C14580 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38713 [Term] id: CHEBI:38721 name: methamidophos synonym: "O,S-dimethyl amidothiophosphate" RELATED [IUPAC:] synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Metamidophos" RELATED [ChemIDplus:] synonym: "Methyl phosphoramidothioate" RELATED [ChemIDplus:] synonym: "O,S-Dimethyl phosphoramidothiolate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphoramidothioic acid, O,S-dimethyl ester" RELATED [ChemIDplus:] synonym: "Phosphoramidothioic acid, o,s-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C2H8NO2PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(N)(=O)SC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:10265-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10265-92-6 "CAS Registry Number" xref: Beilstein:1098870 "Beilstein Registry Number" is_a: CHEBI:37512 is_a: CHEBI:17102 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:33289 [Term] id: CHEBI:34837 name: methidathion synonym: "S-(2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate" RELATED [ChemIDplus:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methidathion" EXACT [KEGG COMPOUND:] synonym: "Supracide" RELATED [ChemIDplus:] synonym: "phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C6H11N2O4PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=NN(CSP(=S)(OC)OC)C(=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:619915 "Beilstein Registry Number" xref: ChemIDplus:950-37-8 "CAS Registry Number" xref: KEGG COMPOUND:950-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:950-37-8 "CAS Registry Number" xref: KEGG COMPOUND:C14431 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38723 [Term] id: CHEBI:38730 name: omethoate synonym: "2-Dimethoxyphosphinoylthio-N-methylacetamide" RELATED [ChemIDplus:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate" RELATED [IUPAC:] synonym: "Dimethoxon" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus:] synonym: "C5H12NO4PS" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)CSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1113-02-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1113-02-6 "CAS Registry Number" xref: Beilstein:1785256 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38731 [Term] id: CHEBI:38735 name: oxydemeton-methyl synonym: "S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Metasystox-R" RELATED [ChemIDplus:] synonym: "Oxydemeton methyl" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C6H15O4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCS(=O)CCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1711268 "Beilstein Registry Number" xref: ChemIDplus:301-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:301-12-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38736 [Term] id: CHEBI:38746 name: parathion-methyl synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethyl p-nitrophenyl thiophosphate" RELATED [ChemIDplus:] synonym: "Dimethyl parathion" RELATED [ChemIDplus:] synonym: "Methyl parathion" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C8H10NO5PS" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1914724 "Beilstein Registry Number" xref: ChemIDplus:298-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:298-00-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:16836 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:38462 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:24127 [Term] id: CHEBI:38737 name: tribufos synonym: "S,S,S-tributyl phosphorotrithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S,S-tributyl trithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Butifos" RELATED [ChemIDplus:] synonym: "DEF" RELATED [ChemIDplus:] synonym: "DEF defoliant" RELATED [ChemIDplus:] synonym: "butyl phosphorotrithioate" RELATED [NIST Chemistry WebBook:] synonym: "phosphorotrithioic acid, S,S,S-tributyl ester" RELATED [ChemIDplus:] synonym: "tribufos" EXACT [ChemIDplus:] synonym: "tributylphosphorotrithioate" RELATED [NIST Chemistry WebBook:] synonym: "C12H27OPS3" RELATED FORMULA [ChEBI:] synonym: "CCCCSP(=O)(SCCCC)SCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1910992 "Beilstein Registry Number" xref: ChemIDplus:78-48-8 "CAS Registry Number" xref: NIST Chemistry WebBook:78-48-8 "CAS Registry Number" is_a: CHEBI:23582 is_a: CHEBI:37512 [Term] id: CHEBI:38764 name: phorate synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" RELATED [IUPAC:] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" RELATED [ChemIDplus:] synonym: "Thimet" RELATED [ChemIDplus:] synonym: "C7H17O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1708517 "Beilstein Registry Number" xref: ChemIDplus:298-02-2 "CAS Registry Number" xref: NIST Chemistry WebBook:298-02-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38829 [Term] id: CHEBI:38786 name: phosmet synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Decemthion" RELATED [ChemIDplus:] synonym: "Fosmet" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus:] synonym: "PMP" RELATED [NIST Chemistry WebBook:] synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C11H12NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:264869 "Beilstein Registry Number" xref: ChemIDplus:732-11-6 "CAS Registry Number" xref: NIST Chemistry WebBook:732-11-6 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38816 [Term] id: CHEBI:38812 name: phoxim synonym: "O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate" RELATED [ChEBI:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-{[cyano(phenyl)methylidene]amino} O,O-diethyl thiophosphate" RELATED [IUPAC:] synonym: "alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate" RELATED [NIST Chemistry WebBook:] synonym: "Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate" RELATED [ChemIDplus:] synonym: "C12H15N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-" RELATED InChI [ChEBI:] xref: ChemIDplus:14816-18-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14816-18-3 "CAS Registry Number" xref: Beilstein:2995646 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:37733 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38842 [Term] id: CHEBI:38843 name: pirimiphos-methyl synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate" RELATED [IUPAC:] synonym: "Pirimifosmethyl" RELATED [ChemIDplus:] synonym: "Pirimiphos methyl" RELATED [NIST Chemistry WebBook:] synonym: "Pyrimiphos methyl" RELATED [ChemIDplus:] synonym: "C11H20N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:29232-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:29232-93-7 "CAS Registry Number" xref: Beilstein:755726 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38844 is_a: CHEBI:38338 [Term] id: CHEBI:38845 name: profenofos synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "Curacron" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] synonym: "C11H15BrClO3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2150258 "Beilstein Registry Number" xref: ChemIDplus:41198-08-7 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25708 is_a: CHEBI:25705 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38852 [Term] id: CHEBI:38876 name: pyraclofos synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate" RELATED [IUPAC:] synonym: "Boltage" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester" RELATED [ChemIDplus:] synonym: "Voltage" RELATED [ChemIDplus:] synonym: "C14H18ClN2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=O)(OCC)Oc1cnn(c1)-c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:8702515 "Beilstein Registry Number" xref: ChemIDplus:89784-60-1 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:25705 is_a: CHEBI:33286 is_a: CHEBI:26410 [Term] id: CHEBI:38881 name: pyridaphenthion synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C14H17N2O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:119-12-0 "CAS Registry Number" xref: NIST Chemistry WebBook:119-12-0 "CAS Registry Number" xref: Beilstein:302741 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38885 is_a: CHEBI:26414 [Term] id: CHEBI:8712 name: quinalphos synonym: "O,O-diethyl O-quinoxalin-2-yl phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-quinoxalin-2-yl thiophosphate" RELATED [IUPAC:] synonym: "Bayrusil" RELATED [ChemIDplus:] synonym: "Diethyl O-(2-quinoxalyl) phosphorothioate" RELATED [NIST Chemistry WebBook:] synonym: "Diethyl O-(quinoxalin-2-yl) thiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester" RELATED [ChemIDplus:] synonym: "Quinalphos" EXACT [KEGG COMPOUND:] synonym: "C12H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(OCC)Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13593-03-8 "CAS Registry Number" xref: KEGG COMPOUND:13593-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C11030 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38890 [Term] id: CHEBI:38945 name: sulfotep synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(O,O-diethylphosphorothionic) anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Dithion" RELATED [ChemIDplus:] synonym: "Dithiophos" RELATED [ChemIDplus:] synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "Sulfotepp" RELATED [ChemIDplus:] synonym: "TEDP" RELATED [ChemIDplus:] synonym: "TEDTP" RELATED [ChemIDplus:] synonym: "Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus:] synonym: "Thiodiphosphoric acid, tetraethyl ester" RELATED [ChemIDplus:] synonym: "C8H20O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)OP(=S)(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1714019 "Beilstein Registry Number" xref: ChemIDplus:3689-24-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3689-24-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:38947 is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:37733 is_a: CHEBI:22153 is_a: CHEBI:33286 [Term] id: CHEBI:38949 name: sulprofos synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Mercaprofos" RELATED [ChemIDplus:] synonym: "Mercaprophos" RELATED [ChemIDplus:] synonym: "Merpafos" RELATED [ChemIDplus:] synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" RELATED [ChemIDplus:] synonym: "Sulprophos" RELATED [ChemIDplus:] synonym: "C12H19O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1990231 "Beilstein Registry Number" xref: ChemIDplus:35400-43-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38862 [Term] id: CHEBI:38951 name: tebupirimfos synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate" RELATED [IUPAC:] synonym: "O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester" RELATED [ChemIDplus:] synonym: "Phostebupirim" RELATED [ChemIDplus:] synonym: "Tebupirimphos" RELATED [ChemIDplus:] synonym: "C13H23N2O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:96182-53-5 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 relationship: has_functional_parent CHEBI:38952 [Term] id: CHEBI:38954 name: temephos synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" RELATED [IUPAC:] synonym: "Abate" RELATED [ChemIDplus:] synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" RELATED [ChemIDplus:] synonym: "Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester" RELATED [ChemIDplus:] synonym: "C16H20O6P2S3" RELATED FORMULA [ChemIDplus:] synonym: "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1896901 "Beilstein Registry Number" xref: ChemIDplus:3383-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3383-96-8 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:38956 relationship: has_functional_parent CHEBI:38957 [Term] id: CHEBI:38960 name: terbufos synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Counter" RELATED [ChemIDplus:] synonym: "Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester" RELATED [ChemIDplus:] synonym: "S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate" RELATED [NIST Chemistry WebBook:] synonym: "C9H21O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)SCSC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13071-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13071-79-9 "CAS Registry Number" xref: Beilstein:1710115 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:33286 is_a: CHEBI:25491 [Term] id: CHEBI:38962 name: thiometon synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ekatin" RELATED [ChemIDplus:] synonym: "M 81" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus:] synonym: "C6H15O2PS3" RELATED FORMULA [ChemIDplus:] synonym: "CCSCCSP(=S)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1707379 "Beilstein Registry Number" xref: ChemIDplus:640-15-3 "CAS Registry Number" xref: NIST Chemistry WebBook:640-15-3 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38625 [Term] id: CHEBI:38963 name: triazophos synonym: "1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)" RELATED [ChemIDplus:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate" RELATED [IUPAC:] synonym: "Hostathion" RELATED [NIST Chemistry WebBook:] synonym: "Methoxone" RELATED [NIST Chemistry WebBook:] synonym: "Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester" RELATED [ChemIDplus:] synonym: "Triazofos" RELATED [ChemIDplus:] synonym: "C12H16N3O3PS" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=S)(OCC)Oc1ncn(n1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:24017-47-8 "CAS Registry Number" xref: NIST Chemistry WebBook:24017-47-8 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:25491 relationship: has_functional_parent CHEBI:38966 [Term] id: CHEBI:38990 name: vamidothion synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) thiophosphate" RELATED [IUPAC:] synonym: "Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothiolate" RELATED [ChemIDplus:] synonym: "O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate" RELATED [ChemIDplus:] synonym: "Vamidoate" RELATED [ChemIDplus:] synonym: "C8H18NO4PS2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(=O)C(C)SCCSP(=O)(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:2275-23-2 "CAS Registry Number" xref: Beilstein:2651123 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37512 is_a: CHEBI:25715 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:24127 is_a: CHEBI:33282 relationship: has_functional_parent CHEBI:38996 [Term] id: CHEBI:36944 name: steroid phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:36711 name: phosphoethanolamines relationship: has_functional_parent CHEBI:23981 is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:17553 name: O-phosphoethanolamine alt_id: CHEBI:14814 alt_id: CHEBI:12694 alt_id: CHEBI:14224 alt_id: CHEBI:4881 alt_id: CHEBI:23980 synonym: "2-aminoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphocolamine" RELATED [NIST Chemistry WebBook:] synonym: "colamine phosphate" RELATED [ChemIDplus:] synonym: "ethanolamine O-phosphate" RELATED [NIST Chemistry WebBook:] synonym: "mono(2-aminoethyl) phosphate" RELATED [ChemIDplus:] synonym: "pEtN" RELATED [ChEBI:] synonym: "Ethanolamine phosphate" RELATED [KEGG COMPOUND:] synonym: "O-Phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "O-Phosphorylethanolamine" RELATED [KEGG COMPOUND:] synonym: "Phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "C2H8NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1071-23-4 "CAS Registry Number" xref: Beilstein:1758916 "Beilstein Registry Number" xref: Gmelin:663022 "Gmelin Registry Number" xref: KEGG COMPOUND:1071-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00346 "KEGG COMPOUND" xref: ChemIDplus:1071-23-4 "CAS Registry Number" is_a: CHEBI:36711 [Term] id: CHEBI:19029 name: 1-aminopropan-2-yl phosphate synonym: "1-aminopropan-2-ol O-phosphate" RELATED [ChEBI:] synonym: "1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:] synonym: "CC(CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:19030 is_a: CHEBI:36711 [Term] id: CHEBI:28390 name: (R)-1-aminopropan-2-yl phosphate alt_id: CHEBI:20886 alt_id: CHEBI:4076 synonym: "(1R)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(2R)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "D-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1/f/h5-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04122 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28293 is_a: CHEBI:19029 [Term] id: CHEBI:28293 name: (S)-1-aminopropan-2-yl phosphate alt_id: CHEBI:6150 alt_id: CHEBI:21185 synonym: "(1S)-2-amino-1-methylethyl dihydrogen phosphate" RELATED [IUPAC:] synonym: "(2S)-1-aminopropan-2-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:] synonym: "L-1-Aminopropan-2-ol O-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](CN)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1/f/h5-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04126 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28390 is_a: CHEBI:19029 [Term] id: CHEBI:16463 name: N-methylethanolamine phosphate alt_id: CHEBI:21764 alt_id: CHEBI:12608 alt_id: CHEBI:7314 synonym: "2-(methylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylethanolamine phosphate" EXACT [IntEnz:] synonym: "N-Methylethanolamine phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01210 "KEGG COMPOUND" is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:21763 [Term] id: CHEBI:16996 name: L-histidinol phosphate alt_id: CHEBI:43319 alt_id: CHEBI:6242 alt_id: CHEBI:21327 alt_id: CHEBI:13119 synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER" RELATED [MSDchem:] synonym: "L-Histidinol phosphate" EXACT [KEGG COMPOUND:] synonym: "C6H12N3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(O)=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1/f/h8,10-11H" RELATED InChI [ChEBI:] xref: MSDchem:HSA "MSDchem" xref: KEGG COMPOUND:25679-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C01100 "KEGG COMPOUND" xref: Beilstein:792319 "Beilstein Registry Number" is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16255 [Term] id: CHEBI:15916 name: serine phosphoethanolamine alt_id: CHEBI:15082 alt_id: CHEBI:9117 synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-[(2-aminoethoxy)hydroxyphosphinyl]serine" RELATED [ChEBI:] synonym: "Serine ethanolamine phosphate" RELATED [ChemIDplus:] synonym: "serine phosphoethanolamine" EXACT [IntEnz:] synonym: "Serine phosphoethanolamine" EXACT [KEGG COMPOUND:] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03729 "KEGG COMPOUND" is_a: CHEBI:36711 is_a: CHEBI:26649 is_a: CHEBI:21968 [Term] id: CHEBI:16542 name: L-serine phosphoethanolamine alt_id: CHEBI:6303 alt_id: CHEBI:21391 alt_id: CHEBI:13169 synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine" RELATED [IUPAC:] synonym: "L-serine 3-(2-aminoethyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine-phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "Serine phosphoethanolamine" RELATED [KEGG COMPOUND:] synonym: "L-serine-phosphoethanolamine" RELATED [IntEnz:] synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCOP(O)(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03872 "KEGG COMPOUND" is_a: CHEBI:15916 [Term] id: CHEBI:2469 name: adefovir is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:7880 name: 9-[2-(phosphonomethoxy)ethyl]guanine is_a: CHEBI:36711 relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:31997 name: N,N-dimethylethanolamine phosphate synonym: "2-(dimethylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dimethylaminoethyl phosphate" RELATED [ChemIDplus:] synonym: "Phosphodimethylethanolamine" RELATED [KEGG COMPOUND:] synonym: "demanyl phosphate" RELATED [ChemIDplus:] synonym: "phosphodimethylethanolamine" RELATED [IntEnz:] synonym: "phosphoric acid, mono(2-(dimethylamino)ethyl) ester" RELATED [ChemIDplus:] synonym: "C4H12NO4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:1766898 "Beilstein Registry Number" xref: ChemIDplus:6909-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C13482 "KEGG COMPOUND" is_a: CHEBI:36711 [Term] id: CHEBI:36948 name: oxoalkyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:15362 name: hydroxyacetone phosphate alt_id: CHEBI:24667 alt_id: CHEBI:14418 alt_id: CHEBI:5797 synonym: "2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyacetone phosphate" EXACT [IntEnz:] synonym: "Acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "Hydroxyacetone phosphate" EXACT [KEGG COMPOUND:] synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03505 "KEGG COMPOUND" is_a: CHEBI:36948 relationship: has_functional_parent CHEBI:27957 [Term] id: CHEBI:16426 name: 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate alt_id: CHEBI:19941 alt_id: CHEBI:11736 alt_id: CHEBI:1437 synonym: "3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(imidazol-4-yl)-2-oxopropyl phosphate" RELATED [IntEnz:] synonym: "3-(Imidazol-4-yl)-2-oxopropyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Imidazole-acetol phosphate" RELATED [KEGG COMPOUND:] synonym: "C6H9N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OCC(=O)Cc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/f/h7,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01267 "KEGG COMPOUND" is_a: CHEBI:36948 is_a: CHEBI:24780 [Term] id: CHEBI:1449 name: 3-amino-2-oxopropyl phosphate synonym: "1-Amino-3-(phosphohydroxy)propan-2-one" RELATED [KEGG COMPOUND:] synonym: "3-Amino-2-oxopropyl phosphate" EXACT [KEGG COMPOUND:] synonym: "3-amino-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/f/h6-7H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11638 "KEGG COMPOUND" is_a: CHEBI:36948 [Term] id: CHEBI:36949 name: hydroxyalkyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:18025 name: 2-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:26283 alt_id: CHEBI:14900 alt_id: CHEBI:8470 synonym: "1,2-propanediol, 1-phosphate" RELATED [ChemIDplus:] synonym: "2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "propane-1,2-diol 1-phosphate" RELATED [IntEnz:] synonym: "Propane-1,2-diol 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)" RELATED InChI [ChEBI:] xref: ChemIDplus:10602-14-9 "CAS Registry Number" xref: Beilstein:1705123 "Beilstein Registry Number" xref: KEGG COMPOUND:C03894 "KEGG COMPOUND" is_a: CHEBI:36949 relationship: has_functional_parent CHEBI:16997 [Term] id: CHEBI:44981 name: 3-hydroxypropyl dihydrogen phosphate alt_id: CHEBI:32974 alt_id: CHEBI:44979 synonym: "1,3-propanediol, mono(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "3-hydroxypropane-1-phosphate" RELATED [ChemIDplus:] synonym: "3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER" RELATED [MSDchem:] synonym: "C3H9O5P" RELATED FORMULA [ChEBI:] synonym: "OCCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)" RELATED InChI [ChEBI:] xref: ChemIDplus:13507-42-1 "CAS Registry Number" xref: Beilstein:1705126 "Beilstein Registry Number" xref: MSDchem:PDI "MSDchem" is_a: CHEBI:36949 [Term] id: CHEBI:36952 name: carboxyalkyl phosphates is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:44897 name: phosphoenolpyruvic acid alt_id: CHEBI:44894 alt_id: CHEBI:26055 synonym: "PHOSPHOENOLPYRUVATE" RELATED [MSDchem:] synonym: "2-(phosphonooxy)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "2-(phosphonooxy)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-PHOSPHOENOLPYRUVIC ACID" RELATED [MSDchem:] synonym: "PEP" RELATED [KEGG COMPOUND:] synonym: "Phosphoenolpyruvic acid" EXACT [KEGG COMPOUND:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=C)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" RELATED InChI [ChEBI:] xref: MSDchem:PEP "MSDchem" xref: ChemIDplus:138-08-9 "CAS Registry Number" xref: KEGG COMPOUND:138-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C00074 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:18021 relationship: has_functional_parent CHEBI:18308 is_a: CHEBI:36952 [Term] id: CHEBI:32896 name: (2R)-O-phospho-3-sulfolactic acid alt_id: CHEBI:10859 alt_id: CHEBI:1265 synonym: "(2R)-2-(phosphonooxy)-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-O-phospho-3-sulfolactic acid" EXACT [IntEnz:] synonym: "(2R)-2-Phospho-3-sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(2R)-Phosphosulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H7O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11536 "KEGG COMPOUND" is_a: CHEBI:36952 relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:15597 is_a: CHEBI:38031 [Term] id: CHEBI:17150 name: 2-phosphoglycolic acid alt_id: CHEBI:11652 alt_id: CHEBI:19764 alt_id: CHEBI:1268 alt_id: CHEBI:44849 synonym: "(phosphonooxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphoglycolic acid" EXACT [IntEnz:] synonym: "2-phosphoglycolic acid" EXACT [ChEBI:] synonym: "2-Phosphoglycolate" RELATED [KEGG COMPOUND:] synonym: "Phosphoglycolic acid" RELATED [KEGG COMPOUND:] synonym: "C2H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00988 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17497 is_a: CHEBI:36952 relationship: is_conjugate_acid_of CHEBI:19763 [Term] id: CHEBI:30933 name: 3-phosphonooxypyruvic acid alt_id: CHEBI:20192 alt_id: CHEBI:1661 synonym: "2-oxo-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphohydroxypyruvic acid" RELATED [ChemIDplus:] synonym: "3-Phosphohydroxypyruvic acid" RELATED [KEGG COMPOUND:] synonym: "3-Phosphonooxypyruvic acid" EXACT [KEGG COMPOUND:] synonym: "C3H5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:3913-50-6 "CAS Registry Number" xref: Beilstein:4246841 "Beilstein Registry Number" xref: KEGG COMPOUND:C03232 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:36952 [Term] id: CHEBI:8146 name: 2-hydroxy-3-phosphonooxybut-3-enoic acid is_a: CHEBI:36952 [Term] id: CHEBI:36970 name: vitamin B6 phosphates synonym: "vitamin B-6 phosphates" RELATED [JCBN:] is_a: CHEBI:25703 relationship: has_functional_parent CHEBI:27306 is_a: CHEBI:37734 [Term] id: CHEBI:18405 name: pyridoxal 5'-phosphate alt_id: CHEBI:26424 alt_id: CHEBI:14977 alt_id: CHEBI:45145 alt_id: CHEBI:8668 synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxal 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "pyridoxal phosphate" RELATED [UniProt:] synonym: "PYRIDOXAL-5'-PHOSPHATE" RELATED [MSDchem:] synonym: "Pyridoxal 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxal 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxal phosphate" RELATED [KEGG COMPOUND:] synonym: "C8H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1c(O)c(C)ncc1COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:234749 "Beilstein Registry Number" xref: Gmelin:465416 "Gmelin Registry Number" xref: COMe:MOL000108 "COMe" xref: ChemIDplus:54-47-7 "CAS Registry Number" xref: MSDchem:PLP "MSDchem" xref: KEGG COMPOUND:54-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C00018 "KEGG COMPOUND" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:17310 [Term] id: CHEBI:21896 name: N(6)-(pyridoxal phosphate)-L-lysine is_a: CHEBI:25095 relationship: has_functional_parent CHEBI:18405 [Term] id: CHEBI:34941 name: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid relationship: has_functional_parent CHEBI:18405 is_a: CHEBI:37533 is_a: CHEBI:33555 [Term] id: CHEBI:18335 name: pyridoxamine 5'-phosphate alt_id: CHEBI:45037 alt_id: CHEBI:8670 alt_id: CHEBI:26427 alt_id: CHEBI:14980 alt_id: CHEBI:14979 synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxamine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" RELATED [MSDchem:] synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxamine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine phosphate" RELATED [KEGG COMPOUND:] synonym: "pyridoxamine 5'-phosphate" EXACT [IntEnz:] synonym: "C8H13N2O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:233653 "Beilstein Registry Number" xref: COMe:MOL000123 "COMe" xref: MSDchem:PMP "MSDchem" xref: KEGG COMPOUND:529-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C00647 "KEGG COMPOUND" xref: ChemIDplus:529-96-4 "CAS Registry Number" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:16410 [Term] id: CHEBI:28803 name: pyridoxine 5'-phosphate alt_id: CHEBI:8672 alt_id: CHEBI:26430 alt_id: CHEBI:45202 synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxine 5'-(dihydrogen phosphate)" RELATED [ChEBI:] synonym: "pyridoxol 5-phosphate" RELATED [ChemIDplus:] synonym: "pyridoxyl-5-phosphate" RELATED [ChemIDplus:] synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG COMPOUND:] synonym: "Pyridoxine 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "Pyridoxine phosphate" RELATED [KEGG COMPOUND:] synonym: "PYRIDOXINE-5'-PHOSPHATE" RELATED [MSDchem:] synonym: "C8H12NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(COP(O)(O)=O)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:233737 "Beilstein Registry Number" xref: KEGG COMPOUND:447-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C00627 "KEGG COMPOUND" xref: MSDchem:PXP "MSDchem" is_a: CHEBI:36970 relationship: has_functional_parent CHEBI:16709 [Term] id: CHEBI:21968 name: O-phosphoamino acids is_a: CHEBI:26051 is_a: CHEBI:37734 is_a: CHEBI:25703 [Term] id: CHEBI:21969 name: O-phosphorylhomoserine is_a: CHEBI:24619 is_a: CHEBI:21968 [Term] id: CHEBI:15961 name: O-phospho-L-homoserine alt_id: CHEBI:12717 alt_id: CHEBI:7691 alt_id: CHEBI:21965 alt_id: CHEBI:12693 synonym: "(2S)-2-amino-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Homoserine phosphate" RELATED [ChemIDplus:] synonym: "L-Homoserine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "O-Phosphohomoserine" RELATED [ChemIDplus:] synonym: "O-Phospho-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "O-phospho-L-homoserine" EXACT [ChEBI:] synonym: "C4H10NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCOP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4210-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01102 "KEGG COMPOUND" is_a: CHEBI:21969 [Term] id: CHEBI:37525 name: O-phospho-L-threonine alt_id: CHEBI:21967 alt_id: CHEBI:31757 synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "O-phosphono-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phospho-L-threonine" EXACT [ChEBI:] synonym: "O3-phosphothreonine" RELATED [ChEBI:] synonym: "Phosphothreonine" RELATED [ChemIDplus:] synonym: "Threoninium dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "threonine phosphate ester" RELATED [ChEBI:] synonym: "L-Threonine O-3-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Threonine phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H10NO6P" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1727078 "Beilstein Registry Number" xref: ChemIDplus:1114-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C12147 "KEGG COMPOUND" is_a: CHEBI:21968 is_a: CHEBI:26987 [Term] id: CHEBI:18209 name: CoM-S-S-CoB alt_id: CHEBI:13299 alt_id: CHEBI:12619 alt_id: CHEBI:14012 alt_id: CHEBI:45485 alt_id: CHEBI:23353 alt_id: CHEBI:3809 synonym: "O-phosphono-N-{7-[(2-sulfoethyl)disulfanyl]heptanoyl}-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "CoM-S-S-CoB" EXACT [IntEnz:] synonym: "O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE" RELATED [MSDchem:] synonym: "CoM-S-S-CoB" EXACT [KEGG COMPOUND:] synonym: "Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "Coenzyme M-HTP heterodisulfide" RELATED [KEGG COMPOUND:] synonym: "N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine" RELATED [KEGG COMPOUND:] synonym: "C13H24NO10PS3" RELATED FORMULA [MSDchem:] synonym: "C13H26NO10PS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1" RELATED InChI [ChEBI:] xref: COMe:MOL000133 "COMe" xref: MSDchem:SHT "MSDchem" xref: KEGG COMPOUND:C04832 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: has_functional_parent CHEBI:37525 is_a: CHEBI:23356 [Term] id: CHEBI:37788 name: O(4')-phospho-L-tyrosine alt_id: CHEBI:8171 alt_id: CHEBI:21991 is_a: CHEBI:21968 is_a: CHEBI:27177 [Term] id: CHEBI:37712 name: O-phosphoserine alt_id: CHEBI:13037 alt_id: CHEBI:26084 synonym: "2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "O-phosphonoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-serine dihydrogen phosphate" RELATED [ChemIDplus:] synonym: "DL-serine, dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "phosphoserine" RELATED [ChemIDplus:] synonym: "C3H8NO6P" RELATED FORMULA [ChEBI:] synonym: "NC(COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" RELATED InChI [ChEBI:] xref: Beilstein:1726828 "Beilstein Registry Number" xref: ChemIDplus:17885-08-4 "CAS Registry Number" is_a: CHEBI:26649 is_a: CHEBI:21968 [Term] id: CHEBI:15811 name: O-phospho-L-serine alt_id: CHEBI:7692 alt_id: CHEBI:21966 alt_id: CHEBI:12718 synonym: "(+)-L-serine dihydrogen phosphate (ester)" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-phosphoserine" RELATED [ChemIDplus:] synonym: "dexfosfoserine" RELATED INN [ChemIDplus:] synonym: "3-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "L-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "O-Phospho-L-serine" EXACT [KEGG COMPOUND:] synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" RELATED [ChEBI:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H" RELATED InChI [ChEBI:] xref: Beilstein:1726826 "Beilstein Registry Number" xref: Gmelin:675662 "Gmelin Registry Number" xref: KEGG COMPOUND:407-41-0 "CAS Registry Number" xref: KEGG COMPOUND:C01005 "KEGG COMPOUND" xref: ChemIDplus:407-41-0 "CAS Registry Number" relationship: is_enantiomer_of CHEBI:37713 is_a: CHEBI:37712 [Term] id: CHEBI:45522 name: O-phospho-L-serine residue synonym: "O-phosphono-L-serine" RELATED [MSDchem:] synonym: "PHOSPHOSERINE" RELATED [MSDchem:] synonym: "C3H6NO5P" RELATED FORMULA [ChEBI:] xref: MSDchem:SEP "MSDchem" relationship: is_substituent_group_from CHEBI:15811 [Term] id: CHEBI:37713 name: O-phospho-D-serine alt_id: CHEBI:21964 alt_id: CHEBI:4218 synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC:] synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-O-Phosphoserine" RELATED [KEGG COMPOUND:] synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H" RELATED InChI [ChEBI:] xref: Beilstein:1726827 "Beilstein Registry Number" xref: Gmelin:1876423 "Gmelin Registry Number" xref: KEGG COMPOUND:C02532 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15811 is_a: CHEBI:37712 [Term] id: CHEBI:16273 name: 2-amino-3-oxo-4-(phosphonooxy)butanoic acid alt_id: CHEBI:996 alt_id: CHEBI:11506 synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-oxo-4-phosphonooxybutyrate" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-oxo-4-(phosphonooxy)butanoic acid" EXACT [IntEnz:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C(O)=O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07335 "KEGG COMPOUND" is_a: CHEBI:21968 is_a: CHEBI:33704 [Term] id: CHEBI:1439 name: 3-(phosphoacetamido)-L-alanine is_a: CHEBI:21968 is_a: CHEBI:22278 [Term] id: CHEBI:18336 name: 4-(phosphonooxy)-L-threonine alt_id: CHEBI:7690 alt_id: CHEBI:21963 alt_id: CHEBI:11945 synonym: "4-(phosphonooxy)-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Phosphonooxy)-L-threonine" EXACT [KEGG COMPOUND:] synonym: "4-(Phosphonooxy)-threonine" RELATED [KEGG COMPOUND:] synonym: "O-Phospho-4-hydroxy-L-threonine" RELATED [KEGG COMPOUND:] synonym: "4-(phosphonooxy)-L-threonine" EXACT [ChEBI:] synonym: "O-phospho-4-hydroxy-L-threonine" RELATED [ChEBI:] synonym: "C4H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06055 "KEGG COMPOUND" is_a: CHEBI:21968 is_a: CHEBI:26987 [Term] id: CHEBI:16752 name: 5-phosphonooxy-L-lysine alt_id: CHEBI:2122 alt_id: CHEBI:20627 alt_id: CHEBI:12163 is_a: CHEBI:21968 is_a: CHEBI:25095 [Term] id: CHEBI:37412 name: phosphoshikimic acids is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:17052 name: 3-phosphoshikimic acid alt_id: CHEBI:20195 alt_id: CHEBI:11886 alt_id: CHEBI:15084 alt_id: CHEBI:9134 synonym: "rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Shikimate 3-phosphate" RELATED [KEGG COMPOUND:] synonym: "Shikimate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C7H11O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03175 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 is_a: CHEBI:37412 [Term] id: CHEBI:16257 name: 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid alt_id: CHEBI:12094 alt_id: CHEBI:12097 alt_id: CHEBI:20533 alt_id: CHEBI:2104 synonym: "(3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimic acid" EXACT [IntEnz:] synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "O5-(1-carboxyvinyl)-3-phosphoshikimate" RELATED [ChEBI:] synonym: "5-O-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "O5-(1-Carboxyvinyl)-3-phosphoshikimate" RELATED [KEGG COMPOUND:] synonym: "C10H13O10P" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01269 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 is_a: CHEBI:36172 is_a: CHEBI:37412 [Term] id: CHEBI:37466 name: O-phosphocorrinoids is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:37694 name: O-phospho peptides is_a: CHEBI:25703 is_a: CHEBI:37734 [Term] id: CHEBI:27577 name: phosphoramidate esters alt_id: CHEBI:37718 alt_id: CHEBI:8144 alt_id: CHEBI:26050 synonym: "Phosphoamide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01976 "KEGG COMPOUND" is_a: CHEBI:17102 is_a: CHEBI:37734 [Term] id: CHEBI:38680 name: fenamiphos synonym: "Nemacur" RELATED [NIST Chemistry WebBook:] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" RELATED [IUPAC:] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" RELATED [ChemIDplus:] synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" RELATED [ChemIDplus:] synonym: "methaphenamiphos" RELATED [ChemIDplus:] synonym: "phenamiphos" RELATED [ChemIDplus:] synonym: "C13H22NO3PS" RELATED FORMULA [ChEBI:] synonym: "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:22224-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:22224-92-6 "CAS Registry Number" xref: Beilstein:4752893 "Beilstein Registry Number" is_a: CHEBI:38462 is_a: CHEBI:27577 is_a: CHEBI:33286 is_a: CHEBI:22153 relationship: has_functional_parent CHEBI:38681 is_a: CHEBI:25708 is_a: CHEBI:39094 [Term] id: CHEBI:26043 name: phosphinic esters is_a: CHEBI:35701 [Term] id: CHEBI:39407 name: phosphinamidates is_a: CHEBI:26043 is_a: CHEBI:39406 [Term] id: CHEBI:38827 name: 11-(perfluorohexyl)undecyl dimorpholinophosphinate synonym: "(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H11DMP" RELATED [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester" RELATED [ChemIDplus:] synonym: "C25H38F13O4N2P" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2" RELATED InChI [ChEBI:] xref: ChemIDplus:134051-91-5 "CAS Registry Number" is_a: CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38790 name: 11-(perfluorooctyl)undecyl dimorpholinophosphinate synonym: "(11-(F-Octyl)undecyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "F8H11DMP" RELATED [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-, 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl ester" RELATED [ChemIDplus:] synonym: "C27H38F17N2O4P" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2" RELATED InChI [ChEBI:] xref: ChemIDplus:134051-92-6 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:38828 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38840 name: 2-(perfluorohexyl)ethyl dimorpholinophosphinate synonym: "(2-(F-Hexyl)ethyl) dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H2DMP" RELATED [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester" RELATED [ChemIDplus:] synonym: "C16H20F13O4N2P" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:134051-89-1 "CAS Registry Number" xref: Beilstein:4833103 "Beilstein Registry Number" is_a: CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:38841 name: 2-(perfluorooctyl)ethyl dimorpholinophosphinate synonym: "(2-(F-Octyl)ethyl)dimorpholinophosphoramidate" RELATED [ChemIDplus:] synonym: "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [ChEBI:] synonym: "F8H2DMP" RELATED [ChEBI:] synonym: "Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester" RELATED [ChemIDplus:] synonym: "C18H20F17N2O4P" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:134051-90-4 "CAS Registry Number" xref: Beilstein:4835274 "Beilstein Registry Number" is_a: CHEBI:38828 is_a: CHEBI:37143 is_a: CHEBI:39407 is_a: CHEBI:38785 [Term] id: CHEBI:37735 name: phosphonic esters alt_id: CHEBI:26068 alt_id: CHEBI:4861 is_a: CHEBI:37588 is_a: CHEBI:35701 [Term] id: CHEBI:10586 name: 3-carboxyphenyl phenylacetamidomethylphosphonate is_a: CHEBI:37735 is_a: CHEBI:37592 [Term] id: CHEBI:32353 name: ethyl 4-nitrophenyl ethylphosphonate is_a: CHEBI:37735 is_a: CHEBI:37592 [Term] id: CHEBI:38692 name: fosthiazate synonym: "(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate" RELATED [ChemIDplus:] synonym: "O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate" RELATED [IUPAC:] synonym: "Nemathorin" RELATED [ChemIDplus:] synonym: "C9H18NO3PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(SC(C)CC)N1CCSC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:98886-44-3 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:33286 is_a: CHEBI:25491 is_a: CHEBI:37735 is_a: CHEBI:37592 is_a: CHEBI:25715 [Term] id: CHEBI:6908 name: trichlorfon synonym: "(+-)-Trichlorfon" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" RELATED [ChemIDplus:] synonym: "Chlorophos" RELATED [ChemIDplus:] synonym: "Methyl chlorophos" RELATED [ChemIDplus:] synonym: "Metrifonate" RELATED [KEGG COMPOUND:] synonym: "Trichlorfon" EXACT [KEGG COMPOUND:] synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8Cl3O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1709434 "Beilstein Registry Number" xref: ChemIDplus:52-68-6 "CAS Registry Number" xref: KEGG COMPOUND:52-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:52-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C07971 "KEGG COMPOUND" is_a: CHEBI:38462 is_a: CHEBI:37592 is_a: CHEBI:37735 is_a: CHEBI:33286 is_a: CHEBI:37733 is_a: CHEBI:35443 is_a: CHEBI:25705 [Term] id: CHEBI:17056 name: 1-carboxyvinyl carboxyphosphonate alt_id: CHEBI:11252 alt_id: CHEBI:617 alt_id: CHEBI:19033 synonym: "1-carboxyethenyl carboxyphosphonate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-carboxyvinyl carboxyphosphonate" EXACT [IntEnz:] synonym: "1-Carboxyvinyl carboxyphosphonate" EXACT [KEGG COMPOUND:] synonym: "Carboxyphosphonoenolpyruvate" RELATED [KEGG COMPOUND:] synonym: "C4H5O7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=C)OP(O)(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/f/h5,7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06367 "KEGG COMPOUND" is_a: CHEBI:37592 is_a: CHEBI:37735 [Term] id: CHEBI:19470 name: 2-aminoethylphosphonates is_a: CHEBI:37592 is_a: CHEBI:37735 [Term] id: CHEBI:34733 name: EPN synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ethyl O-(4-nitrophenyl)phenylphosphonothioate" RELATED [NIST Chemistry WebBook:] synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" RELATED [ChemIDplus:] synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" RELATED [ChemIDplus:] synonym: "EPN" EXACT [KEGG COMPOUND:] synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" RELATED [KEGG COMPOUND:] synonym: "ethyl p-nitrophenyl benzenethionophosphonate" RELATED [ChemIDplus:] synonym: "C14H14NO4PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2104-64-5 "CAS Registry Number" xref: KEGG COMPOUND:2104-64-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2104-64-5 "CAS Registry Number" xref: Beilstein:2542580 "Beilstein Registry Number" xref: KEGG COMPOUND:C14434 "KEGG COMPOUND" is_a: CHEBI:37592 is_a: CHEBI:37735 is_a: CHEBI:38462 is_a: CHEBI:22153 is_a: CHEBI:33286 is_a: CHEBI:25715 [Term] id: CHEBI:26178 name: polyesters is_a: CHEBI:35701 [Term] id: CHEBI:24782 name: imides def: "Diacyl derivatives of ammonia or primary amines, especially those cyclic compounds derived from diacids. In additive nomenclature, in which imide is analogous to oxide, the term is used to name compounds of the type R3Y(+)-N(-)R (Y = N, P) and R2Z(+)-N(-)R (Z = O, S, Se, Te), which are the products of formal attachment of an RN= group to N, P, O, S, Se, Te. The term is also used for salts having the anion RN(2-)." [] synonym: "imide" RELATED [ChEBI:] is_a: CHEBI:33244 is_a: CHEBI:33257 [Term] id: CHEBI:35356 name: dicarboximides synonym: "secondary carboxamide" RELATED [ChEBI:] synonym: "[H]N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24782 [Term] id: CHEBI:38817 name: phthalimide synonym: "1,3-Isoindolinedione" RELATED [ChemIDplus:] synonym: "1H-Isoindole-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "2-Diazoindan-1,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Phthalic imide" RELATED [NIST Chemistry WebBook:] synonym: "C8H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1NC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:118522 "Beilstein Registry Number" xref: ChemIDplus:85-41-6 "CAS Registry Number" xref: NIST Chemistry WebBook:85-41-6 "CAS Registry Number" is_a: CHEBI:35356 [Term] id: CHEBI:38816 name: N-(hydroxymethyl)phthalimide synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxymethylphthalimide" RELATED [ChemIDplus:] synonym: "Phthalimidomethanol" RELATED [NIST Chemistry WebBook:] synonym: "Phthalimidomethyl alcohol" RELATED [ChemIDplus:] synonym: "C9H7NO3" RELATED FORMULA [ChEBI:] synonym: "OCN1C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:118-29-6 "CAS Registry Number" xref: NIST Chemistry WebBook:118-29-6 "CAS Registry Number" xref: Beilstein:140946 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38817 [Term] id: CHEBI:39398 name: phthalimide insecticide synonym: "phthalimide insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 relationship: has_functional_parent CHEBI:38817 [Term] id: CHEBI:39397 name: tetramethrin synonym: "(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Neopinamin" RELATED [ChemIDplus:] synonym: "C19H25NO4" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C\\C1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1547171 "Beilstein Registry Number" xref: ChemIDplus:7696-12-0 "CAS Registry Number" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:39398 [Term] id: CHEBI:39399 name: (1R)-tetramethrin synonym: "(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethrin [(1R)- isomers]" RELATED [ChEBI:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14?,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1547172 "Beilstein Registry Number" is_a: CHEBI:39397 [Term] id: CHEBI:16072 name: maleimide alt_id: CHEBI:14560 alt_id: CHEBI:6654 synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "maleimide" EXACT [IntEnz:] synonym: "2,5-Pyrroledione" RELATED [KEGG COMPOUND:] synonym: "Maleimide" EXACT [KEGG COMPOUND:] synonym: "C4H3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:541-59-3 "CAS Registry Number" xref: KEGG COMPOUND:C07272 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:19203 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:18300 [Term] id: CHEBI:41059 name: bisindolylmaleimide III alt_id: CHEBI:41057 alt_id: CHEBI:39071 synonym: "3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "bis-(III) indolyl-maleimide" RELATED [ChEBI:] synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:] synonym: "NCCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/f/h26H" RELATED InChI [ChEBI:] xref: MSDchem:BI3 "MSDchem" xref: Beilstein:10489041 "Beilstein Registry Number" is_a: CHEBI:37700 is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 [Term] id: CHEBI:41097 name: 3-(1H-indol-3-yl)-4-\{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl\}-1H-pyrrole-2,5-dione is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:46775 relationship: is_enantiomer_of CHEBI:41168 [Term] id: CHEBI:41168 name: 3-(1H-indol-3-yl)-4-(1-\{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl\}-1H-indol-3-yl)-1H-pyrrole-2,5-dione relationship: has_functional_parent CHEBI:16072 is_a: CHEBI:46775 is_a: CHEBI:24828 relationship: is_enantiomer_of CHEBI:41097 [Term] id: CHEBI:44485 name: N-ethylmaleimide alt_id: CHEBI:7269 alt_id: CHEBI:44483 synonym: "1-ethyl-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylmaleimide" RELATED [ChemIDplus:] synonym: "N-Ethylmaleimide" EXACT [KEGG COMPOUND:] synonym: "NEM" RELATED [NIST Chemistry WebBook:] synonym: "N-ETHYLMALEIMIDE" EXACT [MSDchem:] synonym: "C6H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN1C(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:112448 "Beilstein Registry Number" xref: ChemIDplus:128-53-0 "CAS Registry Number" xref: KEGG COMPOUND:128-53-0 "CAS Registry Number" xref: NIST Chemistry WebBook:128-53-0 "CAS Registry Number" xref: Gmelin:405614 "Gmelin Registry Number" xref: KEGG COMPOUND:C02441 "KEGG COMPOUND" xref: MSDchem:NEQ "MSDchem" relationship: has_functional_parent CHEBI:16072 [Term] id: CHEBI:40071 name: 4-amino-1,8-naphthalimide alt_id: CHEBI:36675 alt_id: CHEBI:40064 synonym: "4-amino-1,8-naphthalimide" EXACT [ChemIDplus:] synonym: "4-aminonaphthalene-1,8-dicarboximide" RELATED [ChemIDplus:] synonym: "4-aminonaphthalimide" RELATED [ChemIDplus:] synonym: "6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE" RELATED [MSDchem:] synonym: "C12H8N2O2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2C(=O)NC(=O)c3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1742-95-6 "CAS Registry Number" xref: MSDchem:4AN "MSDchem" is_a: CHEBI:39200 is_a: CHEBI:35356 [Term] id: CHEBI:21307 name: L-glutamimide is_a: CHEBI:35356 is_a: CHEBI:24315 is_a: CHEBI:48589 [Term] id: CHEBI:9307 name: succinimide synonym: "2,5-Diketopyrrolidine" RELATED [KEGG COMPOUND:] synonym: "2,5-Pyrrolidinedione" RELATED [KEGG COMPOUND:] synonym: "2,5-dioxopyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydropyrrole-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "Butanimide" RELATED [KEGG COMPOUND:] synonym: "Succinimide" EXACT [KEGG COMPOUND:] synonym: "dihydro-3-pyrroline-2,5-dione" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic acid imide" RELATED [NIST Chemistry WebBook:] synonym: "C4H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:108440 "Beilstein Registry Number" xref: ChemIDplus:123-56-8 "CAS Registry Number" xref: KEGG COMPOUND:123-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:123-56-8 "CAS Registry Number" xref: Gmelin:2679 "Gmelin Registry Number" xref: KEGG COMPOUND:C07273 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:46749 name: L-3-aminosuccinimide alt_id: CHEBI:45787 alt_id: CHEBI:21249 relationship: has_functional_parent CHEBI:9307 is_a: CHEBI:22661 [Term] id: CHEBI:45890 name: (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid synonym: "(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid" RELATED [MSDchem:] synonym: "(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O4" RELATED FORMULA [MSDchem:] synonym: "NC1CC(=O)N(CC(O)=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: MSDchem:SUI "MSDchem" is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:38275 is_a: CHEBI:46769 [Term] id: CHEBI:44348 name: N-ethylsuccinimide synonym: "1-ETHYL-PYRROLIDINE-2,5-DIONE" RELATED [MSDchem:] synonym: "1-ethylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Ethylsuccinimide" EXACT [ChemIDplus:] synonym: "C6H9NO2" RELATED FORMULA [ChemIDplus:] synonym: "CCN1C(=O)CCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:116095 "Beilstein Registry Number" xref: ChemIDplus:2314-78-5 "CAS Registry Number" xref: MSDchem:NEN "MSDchem" is_a: CHEBI:38275 is_a: CHEBI:35356 [Term] id: CHEBI:45288 name: (S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid is_a: CHEBI:46808 is_a: CHEBI:35356 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:41443 name: (S)-4,4'-(1-methylethane-1,2-diyl)bis(piperazine-2,6-dione) is_a: CHEBI:46845 is_a: CHEBI:46846 is_a: CHEBI:35356 [Term] id: CHEBI:5435 name: piperidine-2,6-dione synonym: "2,6-Diketopiperidine" RELATED [KEGG COMPOUND:] synonym: "2,6-piperidinedione" RELATED [ChemIDplus:] synonym: "Glutarimide" RELATED [KEGG COMPOUND:] synonym: "Piperidine-2,6-dione" EXACT [KEGG COMPOUND:] synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:110052 "Beilstein Registry Number" xref: ChemIDplus:1121-89-7 "CAS Registry Number" xref: KEGG COMPOUND:1121-89-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1121-89-7 "CAS Registry Number" xref: Gmelin:971891 "Gmelin Registry Number" xref: KEGG COMPOUND:C07275 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:48589 is_a: CHEBI:35356 [Term] id: CHEBI:27641 name: cycloheximide alt_id: CHEBI:4015 alt_id: CHEBI:23484 synonym: "3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide" RELATED [ChemIDplus:] synonym: "4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Cycloheximid" RELATED [ChEBI:] synonym: "Zykloheximid" RELATED [ChEBI:] synonym: "cicloheximida" RELATED INN [ChemIDplus:] synonym: "cicloheximidum" RELATED INN [ChemIDplus:] synonym: "Cycloheximide" EXACT [KEGG COMPOUND:] synonym: "C15H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC2CC(=O)NC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:88868 "Beilstein Registry Number" xref: KEGG DRUG:D03625 "KEGG DRUG" xref: KEGG COMPOUND:66-81-9 "CAS Registry Number" xref: KEGG COMPOUND:C06685 "KEGG COMPOUND" xref: ChemIDplus:66-81-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:5435 is_a: CHEBI:48589 is_a: CHEBI:49318 [Term] id: CHEBI:37716 name: mixed diacylamines is_a: CHEBI:24782 [Term] id: CHEBI:43438 name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-\{4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide is_a: CHEBI:22715 is_a: CHEBI:37716 is_a: CHEBI:48891 is_a: CHEBI:46969 is_a: CHEBI:35358 [Term] id: CHEBI:43531 name: N-\{(1S)-2-\{4-[(5R)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl\}-2,2,2-trifluoroacetamide is_a: CHEBI:37716 is_a: CHEBI:48891 is_a: CHEBI:37143 is_a: CHEBI:22715 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43485 name: \{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]-1,2-thiazol-2(1H)-yl\}acetic acid is_a: CHEBI:48903 is_a: CHEBI:37716 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36172 [Term] id: CHEBI:48872 name: thionylimide synonym: "N=S=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNOS/c1-3-2/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:24782 [Term] id: CHEBI:48257 name: aminosulfinyl group relationship: is_substituent_group_from CHEBI:48872 is_a: CHEBI:33246 [Term] id: CHEBI:24783 name: imines def: "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom." [] synonym: "imine" RELATED [ChEBI:] synonym: "[*]\\C([*])=N\\[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33244 is_a: CHEBI:35352 [Term] id: CHEBI:33271 name: aldimines def: "Imines derived from aldehydes, i.e. compounds having the structure RCH=NR." [] synonym: "aldimine" RELATED [ChEBI:] synonym: "aldimines" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]\\C([*])=N/[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:38220 name: methanimine synonym: "methanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "methyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "CH3N" RELATED FORMULA [ChEBI:] synonym: "C=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3N/c1-2/h2H,1H2" RELATED InChI [ChEBI:] xref: Gmelin:163896 "Gmelin Registry Number" xref: Beilstein:1900196 "Beilstein Registry Number" xref: ChemIDplus:2053-29-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2053-29-4 "CAS Registry Number" is_a: CHEBI:33271 relationship: has_functional_parent CHEBI:16842 relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:29816 name: iminomethylidene group synonym: "=C=NH" RELATED [IUPAC:] synonym: "carbonimidoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "iminomethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38220 [Term] id: CHEBI:50229 name: Schiff bases is_a: CHEBI:33271 [Term] id: CHEBI:33272 name: ketimines def: "Compounds having the structure R2C=NR' (R =/= H)." [] synonym: "ketimine" RELATED [ChEBI:] synonym: "ketimines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24783 [Term] id: CHEBI:35671 name: porphyra-334 synonym: "(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[H][C@@](\\N=C1\\CC(O)(CO)CC(NCC(O)=O)=C1OC)([C@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1/f/h19,21H" RELATED InChI [ChEBI:] is_a: CHEBI:35738 is_a: CHEBI:33272 [Term] id: CHEBI:33188 name: iminomalononitrile synonym: "NC-C(=NH)-CN" RELATED [IUPAC:] synonym: "carbonimidoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "iminomalononitrile" EXACT [IUPAC:] synonym: "C3HN3" RELATED FORMULA [ChEBI:] synonym: "[H]\\N=C(\\C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3HN3/c4-1-3(6)2-5/h6H" RELATED InChI [ChEBI:] xref: Beilstein:2425166 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:33186 is_a: CHEBI:33272 [Term] id: CHEBI:50228 name: azomethines is_a: CHEBI:33272 [Term] id: CHEBI:48004 name: ketenimines def: "Imines where the C=N bond is conjugated to an alkylidene group." [] synonym: "ketenimine" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:48469 name: pyrimidinimines is_a: CHEBI:39447 is_a: CHEBI:24783 [Term] id: CHEBI:43367 name: (4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine is_a: CHEBI:48469 [Term] id: CHEBI:43461 name: (4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine is_a: CHEBI:48469 is_a: CHEBI:37143 [Term] id: CHEBI:41701 name: (2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]acetic acid is_a: CHEBI:48469 is_a: CHEBI:24373 [Term] id: CHEBI:44128 name: 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline is_a: CHEBI:35716 is_a: CHEBI:35727 is_a: CHEBI:48469 [Term] id: CHEBI:48629 name: iminopiperidines is_a: CHEBI:26151 is_a: CHEBI:24783 [Term] id: CHEBI:41690 name: (Z)-N(6)-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine is_a: CHEBI:25095 is_a: CHEBI:48629 is_a: CHEBI:27093 [Term] id: CHEBI:39824 name: piperidin-2-imine is_a: CHEBI:48629 [Term] id: CHEBI:50193 name: quinone imines def: "Quinones from which one or more atoms of quinonoid oxygen have been replaced by =NH or =NR." [] synonym: "quinone imine" RELATED [ChEBI:] synonym: "quinoneimines" RELATED [ChEBI:] is_a: CHEBI:24783 [Term] id: CHEBI:50192 name: 1,4-benzoquinone imine synonym: "1,4-Benzoquinoneimine" RELATED BRAND_NAME [ChemIDplus:] synonym: "4-iminocyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "p-benzoquinone monoimine" RELATED [IUPAC:] synonym: "p-Benzoquinone imine" RELATED [ChemIDplus:] synonym: "C6H5NO" RELATED FORMULA [ChemIDplus:] synonym: "N=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H" RELATED InChI [ChEBI:] xref: Beilstein:1851461 "Beilstein Registry Number" xref: ChemIDplus:3009-34-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:50193 [Term] id: CHEBI:29132 name: N-acetyl-1,4-benzoquinone imine synonym: "4-Acetylimino-2,5-cyclohexadien-1-one" RELATED [ChemIDplus:] synonym: "N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-p-benzoquinone imine" RELATED [ChemIDplus:] synonym: "Acetimidoquinone" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-benzoquinoneimine" RELATED [ChemIDplus:] synonym: "C8H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)\\N=C1\\C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2435621 "Beilstein Registry Number" xref: ChemIDplus:50700-49-7 "CAS Registry Number" is_a: CHEBI:50193 relationship: has_functional_parent CHEBI:50192 [Term] id: CHEBI:27451 name: N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine alt_id: CHEBI:947 alt_id: CHEBI:19396 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:50192 [Term] id: CHEBI:25698 name: ethers def: "Compounds ROR (where R is not H)." [] synonym: "ether" EXACT IUPAC_NAME [IUPAC:] synonym: "ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33244 [Term] id: CHEBI:28887 name: dimethyl ether alt_id: CHEBI:6844 alt_id: CHEBI:23799 synonym: "(CH3)2O" RELATED [NIST Chemistry WebBook:] synonym: "CH3-O-CH3" RELATED [IUPAC:] synonym: "dimethyl oxide" RELATED [ChemIDplus:] synonym: "methoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl ether" RELATED [ChemIDplus:] synonym: "oxybismethane" RELATED [ChemIDplus:] synonym: "Dimethyl ether" EXACT [KEGG COMPOUND:] synonym: "Methoxymethane" RELATED [KEGG COMPOUND:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:115-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:115-10-6 "CAS Registry Number" xref: KEGG COMPOUND:115-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C11144 "KEGG COMPOUND" xref: UM-BBD:c0147 "UM-BBD compID" is_a: CHEBI:25698 [Term] id: CHEBI:46973 name: oxybis(methylene) group synonym: "-CH2-O-CH2-" RELATED [IUPAC:] synonym: "oxybis(methylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28887 [Term] id: CHEBI:35702 name: diethyl ether alt_id: CHEBI:23991 alt_id: CHEBI:31565 synonym: "Aether" RELATED [ChEBI:] synonym: "Diethylaether" RELATED [ChEBI:] synonym: "Pronarcol" RELATED [NIST Chemistry WebBook:] synonym: "aether pro narcosi" RELATED [ChEBI:] synonym: "1,1'-oxybisethane" RELATED [ChemIDplus:] synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxapentane" RELATED [ChemIDplus:] synonym: "aether" RELATED [NIST Chemistry WebBook:] synonym: "diethyl oxide" RELATED [ChemIDplus:] synonym: "ethoxyethane" RELATED [ChemIDplus:] synonym: "ethyl ether" RELATED [ChemIDplus:] synonym: "ethyl oxide" RELATED [ChemIDplus:] synonym: "Anesthetic ether" RELATED [KEGG COMPOUND:] synonym: "Diethyl ether" EXACT [KEGG COMPOUND:] synonym: "Ether" RELATED [KEGG COMPOUND:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1696894 "Beilstein Registry Number" xref: Gmelin:25444 "Gmelin Registry Number" xref: ChemIDplus:60-29-7 "CAS Registry Number" xref: NIST Chemistry WebBook:60-29-7 "CAS Registry Number" xref: KEGG COMPOUND:60-29-7 "CAS Registry Number" xref: KEGG COMPOUND:C13240 "KEGG COMPOUND" is_a: CHEBI:38870 is_a: CHEBI:48355 is_a: CHEBI:25698 [Term] id: CHEBI:24353 name: glycerol ether is_a: CHEBI:25698 [Term] id: CHEBI:27642 name: Methyl tert-butyl ether alt_id: CHEBI:6860 alt_id: CHEBI:25261 is_a: CHEBI:25698 is_a: CHEBI:27334 [Term] id: CHEBI:6904 name: metoprolol synonym: "(RS)-Metoprolol" RELATED [ChemIDplus:] synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" RELATED [ChEBI:] synonym: "3-[4-(2-methoxyethyl)phenoxy]-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Metoprolol" EXACT [KEGG COMPOUND:] synonym: "Metoprolol" EXACT [KEGG DRUG:] synonym: "C15H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCc1ccc(OCC(O)CNC(C)C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:37350-58-6 "CAS Registry Number" xref: KEGG COMPOUND:37350-58-6 "CAS Registry Number" xref: ChemIDplus:51384-51-1 "CAS Registry Number" xref: KEGG COMPOUND:C07202 "KEGG COMPOUND" xref: KEGG DRUG:D02358 "KEGG DRUG" is_a: CHEBI:35530 is_a: CHEBI:35533 is_a: CHEBI:25698 is_a: CHEBI:35618 is_a: CHEBI:35681 [Term] id: CHEBI:35618 name: aromatic ethers is_a: CHEBI:25698 [Term] id: CHEBI:28298 name: 2,2',4,4',5-pentachlorodiphenyl ether alt_id: CHEBI:854 alt_id: CHEBI:19278 is_a: CHEBI:35618 is_a: CHEBI:36683 [Term] id: CHEBI:16355 name: 1-iodo-2-methoxybenzene alt_id: CHEBI:11603 alt_id: CHEBI:19666 alt_id: CHEBI:1175 synonym: "1-iodo-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-iodophenol methyl ether" RELATED [IntEnz:] synonym: "2-Iodophenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "C7H7IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03575 "KEGG COMPOUND" is_a: CHEBI:35618 is_a: CHEBI:37142 [Term] id: CHEBI:27381 name: 2,2',3-Trihydroxydiphenylether alt_id: CHEBI:19277 alt_id: CHEBI:853 is_a: CHEBI:35618 [Term] id: CHEBI:44445 name: nimesulide alt_id: CHEBI:7574 alt_id: CHEBI:44440 synonym: "4'-nitro-2'-phenoxymethanesulfonanilide" RELATED [ChemIDplus:] synonym: "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Nimesulide" EXACT [KEGG DRUG:] synonym: "4-NITRO-2-PHENOXYMETHANESULFONANILIDE" RELATED [MSDchem:] synonym: "C13H12N2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2421175 "Beilstein Registry Number" xref: ChemIDplus:51803-78-2 "CAS Registry Number" xref: KEGG DRUG:D01049 "KEGG DRUG" xref: MSDchem:NIM "MSDchem" is_a: CHEBI:35475 is_a: CHEBI:35544 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27798 is_a: CHEBI:35618 [Term] id: CHEBI:35616 name: trans-anethole synonym: "(E)-1-(4-Methoxyphenyl)propene" RELATED [ChemIDplus:] synonym: "(E)-1-Methoxy-4-(1-propenyl)benzene" RELATED [ChemIDplus:] synonym: "(E)-Anethole" RELATED [ChemIDplus:] synonym: "(E)-p-Propenylanisole" RELATED [ChemIDplus:] synonym: "1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anethole" RELATED [ChemIDplus:] synonym: "trans-4-(1-Propenyl)anisole" RELATED [ChemIDplus:] synonym: "trans-p-Methoxy-beta-methylstyrene" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc(\\C=C\\C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+" RELATED InChI [ChEBI:] xref: ChemIDplus:4180-23-8 "CAS Registry Number" xref: Beilstein:636190 "Beilstein Registry Number" is_a: CHEBI:35617 is_a: CHEBI:35618 [Term] id: CHEBI:38547 name: 2-isopropoxyphenol synonym: "2-(1-methylethoxy)phenol" RELATED [IUPAC:] synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Isopropoxyphenol" RELATED [ChemIDplus:] synonym: "C9H12O2" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1937063 "Beilstein Registry Number" xref: ChemIDplus:4812-20-8 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35618 [Term] id: CHEBI:39272 name: diphenoxybenzene synonym: "1,1'-[phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35618 [Term] id: CHEBI:39271 name: 1,4-diphenoxybenzene synonym: "1,1'-[1,4-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenoxydiphenyl oxide" RELATED [NIST Chemistry WebBook:] synonym: "p-diphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "hydroquinone diphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c2ccc(Oc3ccccc3)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:2215945 "Beilstein Registry Number" xref: ChemIDplus:3061-36-7 "CAS Registry Number" xref: NIST Chemistry WebBook:3061-36-7 "CAS Registry Number" xref: Gmelin:915882 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:39264 is_a: CHEBI:39272 [Term] id: CHEBI:39273 name: 1,3-diphenoxybenzene synonym: "1,1'-[1,3-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-diphenoxybenzene" RELATED [ChemIDplus:] synonym: "m-diphenyloxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-phenoxyphenoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:2054179 "Beilstein Registry Number" xref: ChemIDplus:3379-38-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3379-38-2 "CAS Registry Number" xref: Gmelin:916723 "Gmelin Registry Number" is_a: CHEBI:39272 relationship: has_functional_parent CHEBI:39263 [Term] id: CHEBI:39274 name: 1,2-diphenoxybenzene synonym: "1,1'-[1,2-phenylenebis(oxy)]dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-diphenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14O2" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c2ccccc2Oc3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:2123610 "Beilstein Registry Number" xref: Gmelin:918223 "Gmelin Registry Number" is_a: CHEBI:39272 [Term] id: CHEBI:39350 name: 2-(4-ethoxyphenyl)-2-methylpropan-1-ol synonym: "2-(4-ethoxyphenyl)-2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ethoxy-beta,beta-dimethylbenzeneethanol" RELATED [ChemIDplus:] synonym: "C12H18O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:5508387 "Beilstein Registry Number" xref: ChemIDplus:83493-63-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:34444 is_a: CHEBI:26279 is_a: CHEBI:35618 [Term] id: CHEBI:39348 name: etofenprox synonym: "1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethofenprox" RELATED [ChemIDplus:] synonym: "Ethophenprox" RELATED [ChemIDplus:] synonym: "C25H28O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:7047812 "Beilstein Registry Number" xref: ChemIDplus:80844-07-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:39350 is_a: CHEBI:39351 [Term] id: CHEBI:4876 name: ethacrynic acid synonym: "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid" RELATED [ChemIDplus:] synonym: "Crinuryl" RELATED BRAND_NAME [DrugBank:] synonym: "Edecril" RELATED BRAND_NAME [DrugBank:] synonym: "Edecrina" RELATED BRAND_NAME [DrugBank:] synonym: "Endecril" RELATED BRAND_NAME [DrugBank:] synonym: "Etacrinic acid" RELATED [DrugBank:] synonym: "Ethacrynate" RELATED [DrugBank:] synonym: "Hidromedin" RELATED BRAND_NAME [DrugBank:] synonym: "Hydromedin" RELATED BRAND_NAME [DrugBank:] synonym: "Methylenebutyrylphenoxyacetic acid" RELATED [DrugBank:] synonym: "Mingit" RELATED BRAND_NAME [DrugBank:] synonym: "Otacril" RELATED BRAND_NAME [DrugBank:] synonym: "Reomax" RELATED BRAND_NAME [DrugBank:] synonym: "Taladren" RELATED BRAND_NAME [DrugBank:] synonym: "Uregit" RELATED BRAND_NAME [DrugBank:] synonym: "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acide etacrynique" RELATED INN [ChemIDplus:] synonym: "acido etacrinico" RELATED INN [ChemIDplus:] synonym: "acidum etacrynicum" RELATED BRAND_NAME [ChemIDplus:] synonym: "etacrynic acid" RELATED INN [KEGG DRUG:] synonym: "C13H12Cl2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:1915060 "Beilstein Registry Number" xref: ChemIDplus:58-54-8 "CAS Registry Number" xref: KEGG DRUG:58-54-8 "CAS Registry Number" xref: KEGG DRUG:D00313 "KEGG DRUG" xref: DrugBank:DB00903 "DrugBank" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:35618 is_a: CHEBI:36683 is_a: CHEBI:50184 is_a: CHEBI:35498 [Term] id: CHEBI:4754 name: econazole synonym: "(+-)-Econazole" RELATED [ChemIDplus:] synonym: "1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Econazole" EXACT [KEGG COMPOUND:] synonym: "C18H15Cl3N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:27220-47-9 "CAS Registry Number" xref: KEGG COMPOUND:27220-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C08068 "KEGG COMPOUND" is_a: CHEBI:35718 is_a: CHEBI:24780 is_a: CHEBI:25698 is_a: CHEBI:36683 [Term] id: CHEBI:35751 name: fatty ethers is_a: CHEBI:25698 [Term] id: CHEBI:6923 name: miconazole synonym: "1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole" RELATED [ChemIDplus:] synonym: "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Daktarin IV" RELATED [ChemIDplus:] synonym: "Miconazole" EXACT [KEGG DRUG:] synonym: "Monistat IV (TN)" RELATED [KEGG DRUG:] synonym: "C18H14Cl4N2O" RELATED FORMULA [KEGG DRUG:] synonym: "Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:22916-47-8 "CAS Registry Number" xref: KEGG DRUG:22916-47-8 "CAS Registry Number" xref: KEGG DRUG:D00416 "KEGG DRUG" is_a: CHEBI:35718 is_a: CHEBI:24780 is_a: CHEBI:25698 is_a: CHEBI:36683 [Term] id: CHEBI:36816 name: oxime O-ethers def: "O-organyl oximes R2C=NOR' (R' =/= H)." [] synonym: "O-substituted oximes" RELATED [ChEBI:] synonym: "oxime O-ether" RELATED [IUPAC:] synonym: "oxime O-ethers" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]O\\N=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:36815 name: 5-methoxyvalerophenone O-(2-aminoethyl)oximes relationship: has_functional_parent CHEBI:36814 is_a: CHEBI:36816 [Term] id: CHEBI:36813 name: clovoxamine synonym: "(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" RELATED [ChemIDplus:] synonym: "Clovoxamin" RELATED [ChEBI:] synonym: "clovoxamine" EXACT [ChemIDplus:] synonym: "clovoxaminum" RELATED [ChemIDplus:] synonym: "C14H21ClN2O2" RELATED FORMULA [ChEBI:] synonym: "COCCCC\\C(=N/OCCN)c1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] xref: ChemIDplus:54739-19-4 "CAS Registry Number" is_a: CHEBI:35469 is_a: CHEBI:36815 [Term] id: CHEBI:5138 name: fluvoxamine synonym: "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluvoxamine" EXACT [KEGG COMPOUND:] synonym: "C15H21F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCCC\\C(=N/OCCN)c1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" RELATED InChI [ChEBI:] xref: ChemIDplus:54739-18-3 "CAS Registry Number" xref: KEGG COMPOUND:54739-18-3 "CAS Registry Number" xref: Beilstein:5583954 "Beilstein Registry Number" xref: KEGG COMPOUND:C07571 "KEGG COMPOUND" is_a: CHEBI:35469 relationship: has_functional_parent CHEBI:36810 is_a: CHEBI:36815 [Term] id: CHEBI:36817 name: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime synonym: "COCCCC\\C(=N/OCCN)c1ccc(I)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+" RELATED InChI [ChEBI:] is_a: CHEBI:36815 [Term] id: CHEBI:37406 name: cyclic ethers synonym: "cyclic ether" RELATED [IUPAC:] synonym: "cyclic ethers" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25698 is_a: CHEBI:38104 [Term] id: CHEBI:37407 name: epoxy compounds def: "Compounds in which an oxygen atom is directly attached to two adjacent or non-adjacent carbon atoms of a carbon chain or ring system; thus cyclic ethers." [] synonym: "epoxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 [Term] id: CHEBI:32955 name: epoxides alt_id: CHEBI:23930 alt_id: CHEBI:4812 alt_id: CHEBI:13828 def: "A subclass of epoxy compounds containing a saturated three-membered cyclic ether; thus oxirane derivatives." [] synonym: "epoxides" EXACT IUPAC_NAME [IUPAC:] synonym: "Alkene oxide" RELATED [KEGG COMPOUND:] synonym: "Epoxide" RELATED [KEGG COMPOUND:] synonym: "Olefin oxide" RELATED [KEGG COMPOUND:] synonym: "an epoxide" RELATED [IntEnz:] synonym: "C2H2OR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00722 "KEGG COMPOUND" is_a: CHEBI:37407 relationship: has_parent_hydride CHEBI:27561 [Term] id: CHEBI:37410 name: arene epoxides def: "Epoxides derived from arenes by 1,2-addition of an oxygen atom to a formal double bond." [] synonym: "arene epoxide" RELATED [IUPAC:] synonym: "arene epoxides" EXACT IUPAC_NAME [IUPAC:] synonym: "arene oxides" RELATED [IUPAC:] is_a: CHEBI:32955 [Term] id: CHEBI:25959 name: phenanthrene oxide synonym: "C14H10O" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 is_a: CHEBI:37410 [Term] id: CHEBI:28668 name: 1,2-epoxy-1,2-dihydrophenanthrene alt_id: CHEBI:8052 alt_id: CHEBI:25952 synonym: "1,2-epoxy-1,2-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "1a,9a-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene 1,2-oxide" RELATED [ChEBI:] synonym: "Phenanthrene-1,2-oxide" RELATED [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1C2C=Cc3c(ccc4ccccc34)C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:1344519 "Beilstein Registry Number" xref: ChemIDplus:39834-44-1 "CAS Registry Number" xref: KEGG COMPOUND:66226-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C11431 "KEGG COMPOUND" xref: UM-BBD:c0449 "UM-BBD compID" is_a: CHEBI:25959 [Term] id: CHEBI:37094 name: (1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene synonym: "(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1426469 "Beilstein Registry Number" is_a: CHEBI:28668 relationship: is_enantiomer_of CHEBI:37095 [Term] id: CHEBI:37095 name: (1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene synonym: "(1aR,9aS)-1a,9a-dihydrophenanthro[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1426470 "Beilstein Registry Number" is_a: CHEBI:28668 relationship: is_enantiomer_of CHEBI:37094 [Term] id: CHEBI:25955 name: 3,4-epoxy-3,4-dihydrophenanthrene synonym: "1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene 3,4-oxide" RELATED [ChEBI:] synonym: "phenanthrene-3,4-oxide" RELATED [UM-BBD:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1C2C=Cc3ccc4ccccc4c3C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H" RELATED InChI [ChEBI:] xref: Beilstein:1344514 "Beilstein Registry Number" xref: ChemIDplus:39834-45-2 "CAS Registry Number" xref: UM-BBD:c0492 "UM-BBD compID" is_a: CHEBI:25959 [Term] id: CHEBI:37101 name: (3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene synonym: "(1aR,9cS)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1426466 "Beilstein Registry Number" is_a: CHEBI:25955 relationship: is_enantiomer_of CHEBI:37103 [Term] id: CHEBI:37103 name: (3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene synonym: "(1aS,9cR)-1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1426467 "Beilstein Registry Number" xref: Beilstein:5259620 "Beilstein Registry Number" is_a: CHEBI:25955 relationship: is_enantiomer_of CHEBI:37101 [Term] id: CHEBI:25957 name: 9,10-epoxy-9,10-dihydrophenanthrene synonym: "1a,9b-dihydro-1-oxa-cyclopropaphenanthrene" RELATED [UM-BBD:] synonym: "1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-dihydro-9,10-epoxyphenanthrene" RELATED [ChemIDplus:] synonym: "9,10-epoxy-9,10-dihydro-phenanthrene" RELATED [UM-BBD:] synonym: "9,10-epoxy-9,10-dihydrophenanthrene" EXACT [ChemIDplus:] synonym: "phenanthrene 9,10-oxide" RELATED [ChemIDplus:] synonym: "phenanthrene-9,10-epoxide" RELATED [NIST Chemistry WebBook:] synonym: "phenanthrene-9,10-oxide" RELATED [UM-BBD:] synonym: "C14H10O" RELATED FORMULA [UM-BBD:] synonym: "O1C2C1c3ccccc3-c4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:1344138 "Beilstein Registry Number" xref: ChemIDplus:585-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:585-08-0 "CAS Registry Number" xref: UM-BBD:c0452 "UM-BBD compID" is_a: CHEBI:25959 [Term] id: CHEBI:27950 name: (9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene alt_id: CHEBI:8054 synonym: "(1aR,9bS)-1a,9b-dihydrophenanthro[9,10-b]oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenanthrene-9,10-oxide" RELATED [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1[C@@H]2[C@H]1c3ccccc3-c4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+" RELATED InChI [ChEBI:] xref: Beilstein:1425993 "Beilstein Registry Number" xref: KEGG COMPOUND:585-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C11429 "KEGG COMPOUND" is_a: CHEBI:25957 [Term] id: CHEBI:34048 name: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene synonym: "1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene" EXACT [KEGG COMPOUND:] synonym: "1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C2OC2c3ccccc3C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:75947-54-5 "CAS Registry Number" xref: KEGG COMPOUND:75947-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C14784 "KEGG COMPOUND" is_a: CHEBI:36786 is_a: CHEBI:32955 [Term] id: CHEBI:28915 name: phosphonomycin alt_id: CHEBI:8159 alt_id: CHEBI:24100 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:32955 is_a: CHEBI:26083 [Term] id: CHEBI:18718 name: epibromohydrin synonym: "(RS)-3-bromo-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(bromomethyl)ethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "(bromomethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "1-bromo-2,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "2-(bromomethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-bromo-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropylene oxide" RELATED [UM-BBD:] synonym: "alpha-epibromohydrin" RELATED [ChemIDplus:] synonym: "epibromhydrin" RELATED [NIST Chemistry WebBook:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "BrCC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3132-64-7 "CAS Registry Number" xref: NIST Chemistry WebBook:3132-64-7 "CAS Registry Number" xref: Gmelin:773683 "Gmelin Registry Number" xref: Beilstein:79786 "Beilstein Registry Number" xref: ChEBI:c0624 "UM-BBD compID" is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:38685 [Term] id: CHEBI:38685 name: 1,2-epoxypropane alt_id: CHEBI:23934 alt_id: CHEBI:11158 synonym: "2,3-epoxypropane" RELATED [ChemIDplus:] synonym: "methyloxacyclopropane" RELATED [ChemIDplus:] synonym: "1,2-epoxypropane" EXACT [IntEnz:] synonym: "1,2-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxypropane" RELATED [ChemIDplus:] synonym: "methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "[H]C1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:75-56-9 "CAS Registry Number" xref: NIST Chemistry WebBook:75-56-9 "CAS Registry Number" xref: Beilstein:79763 "Beilstein Registry Number" xref: Gmelin:81761 "Gmelin Registry Number" is_a: CHEBI:32955 [Term] id: CHEBI:28985 name: (R)-1,2-epoxypropane alt_id: CHEBI:18641 alt_id: CHEBI:302 synonym: "(+)-methyloxirane" RELATED [ChemIDplus:] synonym: "(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(2R)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(R)-(+)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-epoxypropane" RELATED [ChemIDplus:] synonym: "(R)-methyloxirane" RELATED [ChemIDplus:] synonym: "(R)-propylene oxide" RELATED [ChemIDplus:] synonym: "(R)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1216718 "Gmelin Registry Number" xref: ChemIDplus:15448-47-2 "CAS Registry Number" xref: Beilstein:79764 "Beilstein Registry Number" xref: UM-BBD:c0782 "UM-BBD compID" xref: KEGG COMPOUND:C11506 "KEGG COMPOUND" is_a: CHEBI:38685 relationship: is_enantiomer_of CHEBI:28982 [Term] id: CHEBI:37145 name: (S)-epichlorohydrin synonym: "(2S)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(chloromethyl)oxirane" RELATED [ChemIDplus:] synonym: "(S)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1420784 "Beilstein Registry Number" xref: Beilstein:5725852 "Beilstein Registry Number" xref: ChemIDplus:67843-74-7 "CAS Registry Number" is_a: CHEBI:37144 relationship: is_enantiomer_of CHEBI:18662 relationship: has_functional_parent CHEBI:28985 [Term] id: CHEBI:18664 name: (R)-glycidol synonym: "(+)-glycidol" RELATED [ChemIDplus:] synonym: "(2R)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "(R)-(+)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(R)-glycidol" EXACT [ChemIDplus:] synonym: "(R)-oxiranemethanol" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4290626 "Beilstein Registry Number" xref: ChemIDplus:57044-25-4 "CAS Registry Number" xref: NIST Chemistry WebBook:57044-25-4 "CAS Registry Number" xref: Beilstein:79782 "Beilstein Registry Number" xref: UM-BBD:c0082 "UM-BBD compID" is_a: CHEBI:30966 relationship: is_enantiomer_of CHEBI:38690 relationship: has_functional_parent CHEBI:28985 [Term] id: CHEBI:28982 name: (S)-1,2-epoxypropane alt_id: CHEBI:369 alt_id: CHEBI:18725 synonym: "(2S)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-methyloxirane" RELATED [ChemIDplus:] synonym: "(-)-propylene oxide" RELATED [ChemIDplus:] synonym: "(S)-(-)-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "(S)-(-)-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "(S)-epoxypropane" RELATED [ChEBI:] synonym: "(S)-methyloxirane" RELATED [NIST Chemistry WebBook:] synonym: "(S)-propylene oxide" RELATED [ChemIDplus:] synonym: "(S)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:122658 "Gmelin Registry Number" xref: NIST Chemistry WebBook:16088-62-3 "CAS Registry Number" xref: Beilstein:79765 "Beilstein Registry Number" xref: KEGG COMPOUND:C11507 "KEGG COMPOUND" xref: ChemIDplus:16088-62-3 "CAS Registry Number" xref: UM-BBD:c0783 "UM-BBD compID" is_a: CHEBI:38685 relationship: is_enantiomer_of CHEBI:28985 [Term] id: CHEBI:18662 name: (R)-epichlorohydrin synonym: "(2R)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(chloromethyl)oxirane" RELATED [NIST Chemistry WebBook:] synonym: "(R)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(R)-epichlorohydrin" EXACT [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCl)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1420785 "Beilstein Registry Number" xref: Beilstein:3647937 "Beilstein Registry Number" xref: Beilstein:4229696 "Beilstein Registry Number" xref: ChemIDplus:51594-55-9 "CAS Registry Number" xref: NIST Chemistry WebBook:51594-55-9 "CAS Registry Number" xref: ChEBI:c0080 "UM-BBD compID" is_a: CHEBI:37144 relationship: is_enantiomer_of CHEBI:37145 relationship: has_functional_parent CHEBI:28982 [Term] id: CHEBI:38690 name: (S)-glycidol synonym: "(2S)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-2,3-epoxy-1-propanol" RELATED [ChemIDplus:] synonym: "(S)-(-)-glycidol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-glycidol" EXACT [ChemIDplus:] synonym: "(S)-oxiranemethanol" RELATED [ChemIDplus:] synonym: "C3H6O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4290627 "Beilstein Registry Number" xref: ChemIDplus:60456-23-7 "CAS Registry Number" xref: NIST Chemistry WebBook:60456-23-7 "CAS Registry Number" xref: Beilstein:79783 "Beilstein Registry Number" is_a: CHEBI:30966 relationship: is_enantiomer_of CHEBI:18664 relationship: has_functional_parent CHEBI:28982 [Term] id: CHEBI:37144 name: epichlorohydrin alt_id: CHEBI:34737 alt_id: CHEBI:18720 synonym: "1-Chloro-2,3-epoxypropane" RELATED [KEGG COMPOUND:] synonym: "Epichlorohydrin" EXACT [KEGG COMPOUND:] synonym: "(RS)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "(chloromethyl)ethylene oxide" RELATED [ChemIDplus:] synonym: "2,3-epoxypropyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-1,2-epoxypropane" RELATED [ChemIDplus:] synonym: "alpha-epichlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "gamma-chloropropylene oxide" RELATED [UM-BBD:] synonym: "chloromethyloxirane" RELATED [ChemIDplus:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:106-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:106-89-8 "CAS Registry Number" xref: KEGG COMPOUND:106-89-8 "CAS Registry Number" xref: KEGG COMPOUND:C14449 "KEGG COMPOUND" xref: ChemIDplus:13403-37-7 "CAS Registry Number" xref: NIST Chemistry WebBook:13403-37-7 "CAS Registry Number" xref: Gmelin:164180 "Gmelin Registry Number" xref: Beilstein:79785 "Beilstein Registry Number" xref: ChEBI:c0077 "UM-BBD compID" relationship: has_functional_parent CHEBI:38685 [Term] id: CHEBI:30966 name: glycidol alt_id: CHEBI:5459 alt_id: CHEBI:18722 synonym: "(RS)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD:] synonym: "2,3-epoxy-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-1,2-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxypropylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "oxiranemethanol" RELATED [NIST Chemistry WebBook:] synonym: "Glycidol" EXACT [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(CO)CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:383562 "Beilstein Registry Number" xref: Gmelin:49490 "Gmelin Registry Number" xref: NIST Chemistry WebBook:556-52-5 "CAS Registry Number" xref: Beilstein:79784 "Beilstein Registry Number" xref: KEGG COMPOUND:556-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C10920 "KEGG COMPOUND" xref: ChemIDplus:556-52-5 "CAS Registry Number" xref: ChEBI:c0079 "UM-BBD compID" relationship: has_functional_parent CHEBI:38685 is_a: CHEBI:32955 is_a: CHEBI:15734 [Term] id: CHEBI:50006 name: stilbene oxide synonym: "2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O" RELATED FORMULA [ChemIDplus:] synonym: "O1C(C1c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:136650 "Beilstein Registry Number" xref: ChemIDplus:17619-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:17619-97-5 "CAS Registry Number" is_a: CHEBI:32955 [Term] id: CHEBI:50004 name: cis-stilbene oxide synonym: "(2R,3S)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1[C@H]([C@H]1c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+" RELATED InChI [ChEBI:] xref: ChemIDplus:1689-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1689-71-0 "CAS Registry Number" xref: Beilstein:82737 "Beilstein Registry Number" is_a: CHEBI:50006 [Term] id: CHEBI:50005 name: trans-stilbene oxide synonym: "rel-(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-alpha,alpha'-epoxybibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "TSO" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2-Diphenylethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "trans-2,3-Diphenyloxirane" RELATED [ChemIDplus:] synonym: "trans-Stilbene epoxide" RELATED [ChemIDplus:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1439-07-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1439-07-2 "CAS Registry Number" is_a: CHEBI:50006 [Term] id: CHEBI:50009 name: S-trans-stilbene oxide synonym: "(S,S)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "O1[C@H]([C@@H]1c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:82739 "Beilstein Registry Number" is_a: CHEBI:50005 relationship: is_enantiomer_of CHEBI:50008 [Term] id: CHEBI:50008 name: R-trans-stilbene oxide synonym: "(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-stilbene oxide" RELATED [ChEBI:] synonym: "C14H12O" RELATED FORMULA [ChEBI:] synonym: "O1[C@@H]([C@H]1c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25144-18-7 "CAS Registry Number" xref: Beilstein:82738 "Beilstein Registry Number" is_a: CHEBI:50005 relationship: is_enantiomer_of CHEBI:50009 [Term] id: CHEBI:30614 name: benzo[a]pyrene diol epoxide I synonym: "7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "BP 7,8-Diol-9,10-epoxide 2" RELATED [ChemIDplus:] synonym: "BPDE" RELATED [ChemIDplus:] synonym: "Benzo(a)pyrene diol epoxide" RELATED [ChemIDplus:] synonym: "benzo(a)pyrene diolepoxide I" RELATED [ChemIDplus:] synonym: "C20H14O3" RELATED FORMULA [ChEBI:] synonym: "OC1C2OC2C3=C(C=C4C=CC5=C6C(=CC=C5)C=CC3=C46)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H" RELATED InChI [ChEBI:] xref: Beilstein:1353131 "Beilstein Registry Number" xref: ChemIDplus:58917-67-2 "CAS Registry Number" is_a: CHEBI:24853 is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:29865 [Term] id: CHEBI:23705 name: 1,2:7,8-diepoxyoctane synonym: "1,2,7,8-Diepoxyoctane" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-7,8-epoxyoctane" RELATED [ChemIDplus:] synonym: "1,7-Octadiene diepoxide" RELATED [ChemIDplus:] synonym: "2,2'-(1,4-Butanediyl)bisoxirane" RELATED [ChemIDplus:] synonym: "2,2'-butane-1,4-diyldioxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "C(CCC1CO1)CC2CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:104873 "Beilstein Registry Number" xref: ChemIDplus:2426-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2426-07-5 "CAS Registry Number" is_a: CHEBI:25435 is_a: CHEBI:32955 relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:508 name: 1,2-epoxy-3-(4-nitrophenoxy)propane synonym: "1,2-Epoxy-3-(4'-nitrophenoxy)propane" RELATED [ChemIDplus:] synonym: "1,2-Epoxy-3-(p-Nitrophenoxy)propane" RELATED [KEGG COMPOUND:] synonym: "2-[(4-nitrophenoxy)methyl]oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "EPNP" RELATED [KEGG COMPOUND:] synonym: "Glycidyl 4-nitrophenyl ether" RELATED [ChemIDplus:] synonym: "Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] synonym: "p-Nitrophenyl glycidyl ether" RELATED [ChemIDplus:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N(=O)c1ccc(OCC2CO2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5255-75-4 "CAS Registry Number" xref: KEGG COMPOUND:5255-75-4 "CAS Registry Number" xref: KEGG COMPOUND:C04274 "KEGG COMPOUND" is_a: CHEBI:32955 relationship: has_functional_parent CHEBI:16836 [Term] id: CHEBI:28888 name: trichloroepoxyethane alt_id: CHEBI:27100 alt_id: CHEBI:9382 synonym: "1,1,2-trichloroepoxyethane" RELATED [ChemIDplus:] synonym: "2,2,3-trichlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "epoxy-1,1,2-trichloroethane" RELATED [ChemIDplus:] synonym: "trichloro-oxirane" RELATED [ChemIDplus:] synonym: "trichloroepoxyethane" EXACT [ChemIDplus:] synonym: "TCE epoxide" RELATED [KEGG COMPOUND:] synonym: "Trichloroethylene epoxide" RELATED [KEGG COMPOUND:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1OC1(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HCl3O/c3-1-2(4,5)6-1/h1H" RELATED InChI [ChEBI:] xref: Beilstein:1340627 "Beilstein Registry Number" xref: ChemIDplus:16967-79-6 "CAS Registry Number" xref: ChEBI:c0010 "UM-BBD compID" xref: KEGG COMPOUND:16967-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C11148 "KEGG COMPOUND" is_a: CHEBI:32955 [Term] id: CHEBI:28371 name: vitamin K epoxide alt_id: CHEBI:27302 alt_id: CHEBI:10010 synonym: "1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(2,3-Epoxyphytyl)menaquinone" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxyphylloquinone" RELATED [KEGG COMPOUND:] synonym: "Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone, epoxide" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone-2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K epoxide" EXACT [KEGG COMPOUND:] synonym: "Vitamin K1 2,3-epoxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1 oxide" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1, epoxide" RELATED [KEGG COMPOUND:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c3ccccc3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:25486-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C05849 "KEGG COMPOUND" is_a: CHEBI:32955 is_a: CHEBI:26127 [Term] id: CHEBI:37408 name: crown ethers def: "Crown compounds containing only oxygen as coordinating atom." [] synonym: "crown ether" EXACT IUPAC_NAME [IUPAC:] synonym: "crown ethers" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37406 is_a: CHEBI:37409 [Term] id: CHEBI:32399 name: 12-crown-4 synonym: "1,4,7,10-tetraoxacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "12-crown-4 ether" RELATED [NIST Chemistry WebBook:] synonym: "EOCT" RELATED [ChemIDplus:] synonym: "ethylene oxide cyclic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] xref: Beilstein:1363064 "Beilstein Registry Number" xref: ChemIDplus:294-93-9 "CAS Registry Number" xref: NIST Chemistry WebBook:294-93-9 "CAS Registry Number" xref: Gmelin:3287 "Gmelin Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32401 name: 15-crown-5 synonym: "1,4,7,10,13-pentaoxacyclopentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "15-crown-5 ether" RELATED [NIST Chemistry WebBook:] synonym: "C10H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" RELATED InChI [ChEBI:] xref: Beilstein:1618144 "Beilstein Registry Number" xref: ChemIDplus:33100-27-5 "CAS Registry Number" xref: NIST Chemistry WebBook:33100-27-5 "CAS Registry Number" xref: Gmelin:3897 "Gmelin Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32397 name: 18-crown-6 synonym: "1,4,7,10,13,16-hexaoxacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "18-crown-6" EXACT [IUPAC:] synonym: "18-crown-6 ether" RELATED [NIST Chemistry WebBook:] synonym: "ethylene oxide cyclic hexamer" RELATED [NIST Chemistry WebBook:] synonym: "C12H24O6" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCOCCOCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" RELATED InChI [ChEBI:] xref: Beilstein:1619616 "Beilstein Registry Number" xref: ChemIDplus:17455-13-9 "CAS Registry Number" xref: NIST Chemistry WebBook:17455-13-9 "CAS Registry Number" xref: Gmelin:4535 "Gmelin Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:32400 name: 9-crown-3 synonym: "1,4,7-trioxonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "C1COCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1421638 "Beilstein Registry Number" is_a: CHEBI:37408 is_a: CHEBI:36389 [Term] id: CHEBI:34685 name: dibenzo-18-crown-6 synonym: "C1COc2ccccc2OCCOCCOc3ccccc3OCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2" RELATED InChI [ChEBI:] is_a: CHEBI:37408 [Term] id: CHEBI:37444 name: benzo-15-crown-5 synonym: "2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo-15-crown-5" EXACT [IUPAC:] synonym: "benzo[6]1,4,7,10,13-pentaoxacyclopentadecane" RELATED [NIST Chemistry WebBook:] synonym: "benzyl 15-crown-5" RELATED [ChemIDplus:] synonym: "monobenzo-15-crown-5" RELATED [NIST Chemistry WebBook:] synonym: "C14H20O5" RELATED FORMULA [ChEBI:] synonym: "C1COCCOc2ccccc2OCCOCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:14098-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14098-44-3 "CAS Registry Number" xref: ChemIDplus:1624106 "Beilstein Registry Number" xref: Gmelin:5454 "Gmelin Registry Number" is_a: CHEBI:37408 [Term] id: CHEBI:36468 name: polycyclic ethers is_a: CHEBI:37406 is_a: CHEBI:38166 [Term] id: CHEBI:36467 name: ciguatoxin synonym: "(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "CTX 1" RELATED [ChemIDplus:] synonym: "Ciguatoxin 1" RELATED [ChemIDplus:] synonym: "Ciguatoxin CTX 1" RELATED [ChemIDplus:] synonym: "Pacific ciguatoxin 1" RELATED [ChemIDplus:] synonym: "C60H86O19" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC=CC[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]8(C)O[C@]9([H])C[C@H](C)C[C@]%10([H])O[C@]%11([H])[C@@H](C)[C@H](O)[C@]%12([H])O[C@]%13(C[C@H](O)CO%13)[C@@H](C)[C@H](C)[C@@]%12([H])O[C@@]%11([H])C[C@@]%10([H])O[C@@]9([H])C[C@@]8([H])O2)\\C=C\\[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:11050-21-8 "CAS Registry Number" xref: Beilstein:3646734 "Beilstein Registry Number" xref: Beilstein:5374716 "Beilstein Registry Number" is_a: CHEBI:27026 is_a: CHEBI:36468 [Term] id: CHEBI:44658 name: okadaic acid alt_id: CHEBI:44655 alt_id: CHEBI:7733 synonym: "(2R)-2-hydroxy-3-{(2S,5R,6R,8S)-5-hydroxy-8-[(2R,3E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Deepithio-9,10-didehydroacanthifolicin" RELATED [ChemIDplus:] synonym: "C44H68O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@@]3([H])CC[C@@]4(CC[C@@]5([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]6([H])O[C@@]7(CCCCO7)CC[C@H]6C)C(=C)[C@@H](O)[C@]5([H])O4)O3)C[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1/f/h48H" RELATED InChI [ChEBI:] xref: Beilstein:4640246 "Beilstein Registry Number" xref: Beilstein:4900372 "Beilstein Registry Number" xref: Beilstein:5471989 "Beilstein Registry Number" xref: ChemIDplus:78111-17-8 "CAS Registry Number" is_a: CHEBI:36468 is_a: CHEBI:37153 is_a: CHEBI:22986 [Term] id: CHEBI:39258 name: diphenyl ether synonym: "1,1'-oxybis(benzene)" RELATED [ChemIDplus:] synonym: "1,1'-oxybisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenylaether" RELATED [ChEBI:] synonym: "Diphenylether" RELATED [ChEBI:] synonym: "Diphenyloxid" RELATED [ChEBI:] synonym: "diphenyl ether" EXACT [NIST Chemistry WebBook:] synonym: "diphenyl oxide" RELATED [ChemIDplus:] synonym: "oxybisbenzene" RELATED [ChemIDplus:] synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl ether" RELATED [ChemIDplus:] synonym: "C12H10O" RELATED FORMULA [ChEBI:] synonym: "O(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:101-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:101-84-8 "CAS Registry Number" xref: ChemIDplus:1364620 "Beilstein Registry Number" xref: Gmelin:165477 "Gmelin Registry Number" is_a: CHEBI:25698 [Term] id: CHEBI:39262 name: phenoxyphenol synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:39258 is_a: CHEBI:33853 [Term] id: CHEBI:39261 name: 2-phenoxyphenol synonym: "2-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "2-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-phenoxyphenol" RELATED [ChEBI:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccccc1Oc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] xref: Beilstein:1619022 "Beilstein Registry Number" xref: ChemIDplus:2417-10-9 "CAS Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39263 name: 3-phenoxyphenol synonym: "3-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "3-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-phenoxyphenol" RELATED [ChemIDplus:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(Oc2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" RELATED InChI [ChEBI:] xref: ChemIDplus:1869624 "Beilstein Registry Number" xref: ChemIDplus:713-68-8 "CAS Registry Number" xref: NIST Chemistry WebBook:713-68-8 "CAS Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39264 name: 4-phenoxyphenol synonym: "4-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxydiphenyl ether" RELATED [ChemIDplus:] synonym: "p-phenoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" RELATED InChI [ChEBI:] xref: Beilstein:2047182 "Beilstein Registry Number" xref: Gmelin:604158 "Gmelin Registry Number" xref: ChemIDplus:831-82-3 "CAS Registry Number" xref: NIST Chemistry WebBook:831-82-3 "CAS Registry Number" is_a: CHEBI:39262 [Term] id: CHEBI:39260 name: pyriproxyfen synonym: "2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether" RELATED [ChemIDplus:] synonym: "Pyriproxyfen" EXACT [ChemIDplus:] synonym: "C20H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:6932868 "Beilstein Registry Number" xref: ChemIDplus:95737-68-1 "CAS Registry Number" is_a: CHEBI:24942 relationship: has_functional_parent CHEBI:39264 [Term] id: CHEBI:5009 name: fenoxycarb synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" RELATED [ChemIDplus:] synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" RELATED [ChemIDplus:] synonym: "Fenoxycarb" EXACT [KEGG COMPOUND:] synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" RELATED [ChemIDplus:] synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:6932817 "Beilstein Registry Number" xref: ChemIDplus:72490-01-8 "CAS Registry Number" xref: KEGG COMPOUND:72490-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C11078 "KEGG COMPOUND" is_a: CHEBI:24942 relationship: has_functional_parent CHEBI:39264 [Term] id: CHEBI:39299 name: diafenthiuron synonym: "1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea" RELATED [ChemIDplus:] synonym: "N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea" RELATED [ChemIDplus:] synonym: "CGA 106630" RELATED [ChemIDplus:] synonym: "Diafenthiuron" EXACT [ChemIDplus:] synonym: "Pegasus" RELATED [ChemIDplus:] synonym: "Polo" RELATED [ChemIDplus:] synonym: "C23H32N2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)/f/h24-25H" RELATED InChI [ChEBI:] xref: ChemIDplus:80060-09-9 "CAS Registry Number" xref: Beilstein:8343025 "Beilstein Registry Number" is_a: CHEBI:39296 is_a: CHEBI:39295 relationship: has_functional_parent CHEBI:39258 [Term] id: CHEBI:39382 name: flufenoxuron synonym: "N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide" RELATED [ChemIDplus:] synonym: "N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Flufenoxuron" EXACT [ChemIDplus:] synonym: "C21H11ClF6N2O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c3c(F)cccc3F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] xref: ChemIDplus:101463-69-8 "CAS Registry Number" xref: Beilstein:8398323 "Beilstein Registry Number" xref: Patent:US4698365 "Patent" is_a: CHEBI:38494 is_a: CHEBI:39316 relationship: has_functional_parent CHEBI:39258 [Term] id: CHEBI:46774 name: polyethers is_a: CHEBI:25698 [Term] id: CHEBI:39576 name: 3,6,9,12,15,18-hexaoxaicosane synonym: "3,6,9,12,15,18-HEXAOXAICOSANE" EXACT [MSDchem:] synonym: "3,6,9,12,15,18-hexaoxaeicosane" RELATED [ChemIDplus:] synonym: "3,6,9,12,15,18-hexaoxaicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H30O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:16P "MSDchem" xref: Beilstein:1910162 "Beilstein Registry Number" xref: ChemIDplus:23601-39-0 "CAS Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:44751 name: 3,6,9,12,15-pentaoxaheptadecane synonym: "3,6,9,12,15-PENTAOXAHEPTADECANE" EXACT [MSDchem:] synonym: "3,6,9,12,15-pentaoxaheptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(2-(2-ethoxyethoxy)ethyl) ether" RELATED [ChemIDplus:] synonym: "C12H26O5" RELATED FORMULA [ChEBI:] synonym: "CCOCCOCCOCCOCCOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1049989 "Gmelin Registry Number" xref: ChemIDplus:1767873 "Beilstein Registry Number" xref: ChemIDplus:4353-28-0 "CAS Registry Number" xref: MSDchem:P3G "MSDchem" is_a: CHEBI:46774 [Term] id: CHEBI:44842 name: triglyme synonym: "1,2-bis(2-methoxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" RELATED [MSDchem:] synonym: "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" RELATED [IUPAC:] synonym: "2,5,8,11-tetraoxadodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyme 4" RELATED [ChemIDplus:] synonym: "Triglyme" EXACT [ChemIDplus:] synonym: "dimethyl ether of triethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "C8H18O4" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-49-2 "CAS Registry Number" xref: NIST Chemistry WebBook:112-49-2 "CAS Registry Number" xref: ChemIDplus:1700630 "Beilstein Registry Number" xref: Gmelin:675792 "Gmelin Registry Number" xref: MSDchem:PG5 "MSDchem" is_a: CHEBI:46774 [Term] id: CHEBI:44934 name: pentaglyme synonym: "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" RELATED [MSDchem:] synonym: "2,5,8,11,14,17-hexaoxaoctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaethyleneglycol dimethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "C12H26O6" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1191-87-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1191-87-3 "CAS Registry Number" xref: Beilstein:1908876 "Beilstein Registry Number" xref: Gmelin:336126 "Gmelin Registry Number" xref: MSDchem:PG6 "MSDchem" is_a: CHEBI:46774 [Term] id: CHEBI:46784 name: diglyme synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-oxybis(1-methoxyethane)" RELATED [ChEBI:] synonym: "2,2'-oxybis[1-(methyloxy)ethane]" RELATED [ChEBI:] synonym: "2,5,8-trioxanonane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" RELATED [IUPAC:] synonym: "Diglyme" EXACT [ChemIDplus:] synonym: "bis(2-methoxyethyl) ether" RELATED [ChemIDplus:] synonym: "di(2-methoxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "diethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "C6H14O3" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:111-96-6 "CAS Registry Number" xref: ChemIDplus:1736101 "Beilstein Registry Number" xref: Gmelin:26843 "Gmelin Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:46785 name: tetraglyme synonym: "2,5,8,11,14-pentaoxapentadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O[CH2CH2O]4CH3" RELATED [NIST Chemistry WebBook:] synonym: "Glyme 5" RELATED [ChemIDplus:] synonym: "Tetraglyme" EXACT [ChemIDplus:] synonym: "bis[2-(2-methoxyethoxy)ethyl] ether" RELATED [NIST Chemistry WebBook:] synonym: "dimethoxytetraethylene glycol" RELATED [ChemIDplus:] synonym: "tetraethylene glycol dimethyl ether" RELATED [ChemIDplus:] synonym: "C10H22O5" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:103293 "Gmelin Registry Number" xref: ChemIDplus:143-24-8 "CAS Registry Number" xref: NIST Chemistry WebBook:143-24-8 "CAS Registry Number" xref: ChemIDplus:1760005 "Beilstein Registry Number" is_a: CHEBI:46774 [Term] id: CHEBI:46792 name: hydroxypolyethers is_a: CHEBI:46789 is_a: CHEBI:46774 [Term] id: CHEBI:41323 name: tetraethylene glycol monooctyl ether synonym: "(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE" RELATED [MSDchem:] synonym: "3,6,9,12-tetraoxaeicosan-1-ol" RELATED [ChemIDplus:] synonym: "3,6,9,12-tetraoxaicosan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylene glycol monoctyl ether" RELATED [ChemIDplus:] synonym: "C16H34O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1781226 "Beilstein Registry Number" xref: ChemIDplus:19327-39-0 "CAS Registry Number" xref: MSDchem:C8E "MSDchem" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:44920 [Term] id: CHEBI:44752 name: hexaethylene glycol monomethyl ether synonym: "2,5,8,11,14,17-HEXAOXANONADECAN-19-OL" RELATED [MSDchem:] synonym: "2,5,8,11,14,17-hexaoxanonadecan-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexaethylene glycol monomethyl ether" EXACT [NIST Chemistry WebBook:] synonym: "C13H28O7" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1784773 "Beilstein Registry Number" xref: ChemIDplus:23601-40-3 "CAS Registry Number" xref: NIST Chemistry WebBook:23601-40-3 "CAS Registry Number" xref: Gmelin:2362829 "Gmelin Registry Number" xref: MSDchem:P15 "MSDchem" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:49793 [Term] id: CHEBI:44817 name: heptacosaethylene glycol monomethyl ether synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL" RELATED [MSDchem:] synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C55H112O28" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3" RELATED InChI [ChEBI:] xref: MSDchem:PEU "MSDchem" is_a: CHEBI:46792 relationship: has_functional_parent CHEBI:46795 [Term] id: CHEBI:46793 name: polyethylene glycols synonym: "1,2-ethanediol homopolymer" RELATED [ChemIDplus:] synonym: "alpha,omega-hydroxypoly(ethylene oxide)" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" RELATED [NIST Chemistry WebBook:] synonym: "Glycols, polyethylene" RELATED [ChemIDplus:] synonym: "Macrogol" RELATED [ChemIDplus:] synonym: "PEG" RELATED [ChemIDplus:] synonym: "Polyaethylenglykol" RELATED [ChEBI:] synonym: "Polyaethylenglykole" RELATED [ChEBI:] synonym: "Polyethylene glycol" RELATED [ChemIDplus:] synonym: "ethylene glycol homopolymer" RELATED [ChemIDplus:] synonym: "ethylene glycol polymer" RELATED [ChemIDplus:] synonym: "polyethylene glycol" RELATED [ChEBI:] xref: ChemIDplus:25322-68-3 "CAS Registry Number" xref: NIST Chemistry WebBook:25322-68-3 "CAS Registry Number" is_a: CHEBI:46792 [Term] id: CHEBI:39524 name: dodecaethylene glycol synonym: "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "DODECAETHYLENE GLYCOL" EXACT [MSDchem:] synonym: "C24H50O13" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2" RELATED InChI [ChEBI:] xref: MSDchem:12P "MSDchem" xref: Beilstein:1895802 "Beilstein Registry Number" xref: ChemIDplus:6790-09-6 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:39784 name: nonaethylene glycol synonym: "3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "NONAETHYLENE GLYCOL" EXACT [MSDchem:] synonym: "C18H38O10" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1804294 "Beilstein Registry Number" xref: MSDchem:2PE "MSDchem" xref: ChemIDplus:3386-18-3 "CAS Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46859 name: polidocanol alt_id: CHEBI:34927 alt_id: CHEBI:41445 synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonaethylene glycol monododecyl ether" RELATED [KEGG COMPOUND:] synonym: "Polidocanol" EXACT [KEGG COMPOUND:] synonym: "DODECYL NONA ETHYLENE GLYCOL ETHER" RELATED [MSDchem:] synonym: "C30H62O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1895308 "Beilstein Registry Number" xref: ChemIDplus:3055-99-0 "CAS Registry Number" xref: KEGG COMPOUND:3055-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C13493 "KEGG COMPOUND" xref: MSDchem:CE9 "MSDchem" relationship: has_functional_parent CHEBI:39784 is_a: CHEBI:46792 [Term] id: CHEBI:44920 name: tetraethylene glycol synonym: "2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-trioxaundecan-1,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-trioxaundecane-1,11-diol" RELATED [ChemIDplus:] synonym: "PEG-4" RELATED [NIST Chemistry WebBook:] synonym: "TETRAETHYLENE GLYCOL" EXACT [MSDchem:] synonym: "C8H18O5" RELATED FORMULA [ChEBI:] xref: Gmelin:102668 "Gmelin Registry Number" xref: ChemIDplus:112-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:112-60-7 "CAS Registry Number" xref: ChemIDplus:1634320 "Beilstein Registry Number" xref: MSDchem:PG4 "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:39631 name: pentaethylene glycol synonym: "3,6,9,12-tetraoxatetradecane-1,14-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "HO[CH2CH2O]5H" RELATED [NIST Chemistry WebBook:] synonym: "PENTAETHYLENE GLYCOL" EXACT [MSDchem:] synonym: "C10H22O6" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1635593 "Beilstein Registry Number" xref: MSDchem:1PE "MSDchem" xref: ChemIDplus:4792-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4792-15-8 "CAS Registry Number" xref: Gmelin:722135 "Gmelin Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:49793 name: hexaethylene glycol alt_id: CHEBI:44878 alt_id: CHEBI:49792 synonym: "3,6,9,12,15-pentaoxaheptadecane-1,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "HEXAETHYLENE GLYCOL" EXACT [MSDchem:] synonym: "Hexagol" RELATED [NIST Chemistry WebBook:] synonym: "PEG-6" RELATED [ChemIDplus:] synonym: "hexaoxyethylene glycol" RELATED [ChemIDplus:] synonym: "C12H26O7" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1638281 "Beilstein Registry Number" xref: ChemIDplus:2615-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2615-15-8 "CAS Registry Number" xref: Gmelin:754022 "Gmelin Registry Number" xref: MSDchem:P6G "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:44762 name: hexaethylene glycol monophosphate synonym: "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "PHOSPHORYL-HEXAETHYLENE GLYCOL" RELATED [MSDchem:] synonym: "C12H27O10P" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)/f/h14-15H" RELATED InChI [ChEBI:] xref: MSDchem:PE6 "MSDchem" relationship: has_functional_parent CHEBI:49793 [Term] id: CHEBI:44758 name: formylmethyl hexaethylene glycol synonym: "20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al" EXACT IUPAC_NAME [IUPAC:] synonym: "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" RELATED [MSDchem:] synonym: "C14H28O8" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)COCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2" RELATED InChI [ChEBI:] xref: MSDchem:P4C "MSDchem" relationship: has_functional_parent CHEBI:49793 [Term] id: CHEBI:46795 name: heptacosaethylene glycol synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaoxaoctacontane-1,80-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H110O28" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2" RELATED InChI [ChEBI:] xref: Beilstein:7564183 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46798 name: tetratriacontaethylene glycol synonym: "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxahenhectane-1,101-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C68H138O35" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C68H138O35/c69-1-3-71-5-7-73-9-11-75-13-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-65-67-103-68-66-102-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-18-78-16-14-76-12-10-74-8-6-72-4-2-70/h69-70H,1-68H2" RELATED InChI [ChEBI:] xref: Beilstein:10328095 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:39558 name: tetratriacontaethylene glycol monomethyl ether synonym: "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101-tetratriacontaoxatrihectan-103-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "POLYETHYLENE GLYCOL (N=34)" RELATED [MSDchem:] synonym: "C69H140O35" RELATED FORMULA [ChEBI:] synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3" RELATED InChI [ChEBI:] xref: MSDchem:15P "MSDchem" relationship: has_functional_parent CHEBI:46798 [Term] id: CHEBI:44794 name: octaethylene glycol synonym: "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL" RELATED [MSDchem:] synonym: "3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H34O9" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2" RELATED InChI [ChEBI:] xref: Beilstein:1800447 "Beilstein Registry Number" xref: ChemIDplus:5117-19-1 "CAS Registry Number" xref: MSDchem:PE8 "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:41527 name: octaethyleneglycol monododecyl ether synonym: "3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "n-dodecyl octaethylene glycol monoether" RELATED [ChemIDplus:] synonym: "O-DODECANYL OCTAETHYLENE GLYCOL" RELATED [MSDchem:] synonym: "Octaethyleneglycol monododecyl ether" EXACT [ChemIDplus:] synonym: "Octaethyleneglycol-dodecylmonoether" RELATED [ChemIDplus:] synonym: "dodecyloctaethyleneglycol monoether" RELATED [ChemIDplus:] synonym: "C28H58O9" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1893466 "Beilstein Registry Number" xref: ChemIDplus:3055-98-9 "CAS Registry Number" xref: MSDchem:CE1 "MSDchem" relationship: has_functional_parent CHEBI:44794 [Term] id: CHEBI:44748 name: heptaethylene glycol synonym: "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL" RELATED [MSDchem:] synonym: "3,6,9,12,15,18-hexaoxaeicosane-1,20-diol" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9,12,15,18-hexaoxaicosane-1,20-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Heptaethylene glycol" EXACT [NIST Chemistry WebBook:] synonym: "C14H30O8" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2" RELATED InChI [ChEBI:] xref: Beilstein:1792815 "Beilstein Registry Number" xref: ChemIDplus:5617-32-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5617-32-3 "CAS Registry Number" xref: Gmelin:760027 "Gmelin Registry Number" xref: MSDchem:P33 "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:44926 name: triethylene glycol synonym: "1,2-bis(2-hydroxyethoxy)ethane" RELATED [ChemIDplus:] synonym: "2,2'-[ethane-1,2-diylbis(oxy)]diethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-ethylenedioxybis(ethanol)" RELATED [ChemIDplus:] synonym: "2,2'-ethylenedioxydiethanol" RELATED [ChemIDplus:] synonym: "2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL" RELATED [MSDchem:] synonym: "2-[2-(2-hydroxyethoxy)ethoxy]ethanol" RELATED [NIST Chemistry WebBook:] synonym: "3,6-dioxaoctane-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "TEG" RELATED [ChemIDplus:] synonym: "Triethylene glycol" EXACT [ChemIDplus:] synonym: "Triethylenglykol" RELATED [NIST Chemistry WebBook:] synonym: "di-beta-hydroxyethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "C6H14O4" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:112-27-6 "CAS Registry Number" xref: NIST Chemistry WebBook:112-27-6 "CAS Registry Number" xref: Gmelin:260942 "Gmelin Registry Number" xref: Beilstein:969357 "Beilstein Registry Number" xref: MSDchem:PIG "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:46801 name: undecaethylene glycol synonym: "3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H46O12" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2" RELATED InChI [ChEBI:] xref: Beilstein:6235143 "Beilstein Registry Number" is_a: CHEBI:46793 [Term] id: CHEBI:46550 name: decaethylene glycol synonym: "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL" RELATED [MSDchem:] synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "PEG-10" RELATED [ChemIDplus:] synonym: "Polyethylene glycol 500" RELATED [ChemIDplus:] synonym: "Polyoxyethylene (10)" RELATED [ChemIDplus:] synonym: "C20H42O11" RELATED FORMULA [ChEBI:] synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2" RELATED InChI [ChEBI:] xref: Beilstein:1891396 "Beilstein Registry Number" xref: Gmelin:2117128 "Gmelin Registry Number" xref: ChemIDplus:5579-66-8 "CAS Registry Number" xref: MSDchem:XPE "MSDchem" is_a: CHEBI:46793 [Term] id: CHEBI:46786 name: diethers def: "Organic compounds having two ether functional groups." [] synonym: "diether" RELATED [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:42263 name: 1,2-dimethoxyethane synonym: "1,2-DIMETHOXYETHANE" EXACT [MSDchem:] synonym: "1,2-Dimethoxyethan" RELATED [ChEBI:] synonym: "1,2-dimethoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dioxahexane" RELATED [ChemIDplus:] synonym: "alpha,beta-dimethoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3OCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "DME" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl Cellosolve" RELATED [ChemIDplus:] synonym: "Egdme" RELATED [ChemIDplus:] synonym: "Ethylenglycoldimethylether" RELATED [ChEBI:] synonym: "Ethylenglykoldimethylether" RELATED [ChEBI:] synonym: "dme" RELATED [IUPAC:] synonym: "ethylene glycol dimethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "glyme" RELATED [ChemIDplus:] synonym: "monoglyme" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "COCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:110-71-4 "CAS Registry Number" xref: NIST Chemistry WebBook:110-71-4 "CAS Registry Number" xref: ChemIDplus:1209237 "Beilstein Registry Number" xref: Gmelin:1801 "Gmelin Registry Number" xref: MSDchem:DXE "MSDchem" is_a: CHEBI:46786 is_a: CHEBI:48355 [Term] id: CHEBI:48341 name: dimethoxymethane synonym: "2,4-dioxapentane" RELATED [ChemIDplus:] synonym: "anesthenyl" RELATED [ChemIDplus:] synonym: "bis(methoxy)methane" RELATED [ChemIDplus:] synonym: "bis(methyloxy)methane" RELATED [ChEBI:] synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl formal" RELATED [ChemIDplus:] synonym: "formal" RELATED [ChemIDplus:] synonym: "formaldehyde dimethyl acetal" RELATED [ChemIDplus:] synonym: "methoxymethyl methyl ether" RELATED [ChemIDplus:] synonym: "methylal" RELATED [ChemIDplus:] synonym: "methylene dimethyl ether" RELATED [ChemIDplus:] synonym: "methylene glycol dimethylether" RELATED [NIST Chemistry WebBook:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:100776 "Gmelin Registry Number" xref: ChemIDplus:109-87-5 "CAS Registry Number" xref: NIST Chemistry WebBook:109-87-5 "CAS Registry Number" xref: Beilstein:1697025 "Beilstein Registry Number" xref: Patent:US2663742 "Patent" xref: Patent:US2691684 "Patent" is_a: CHEBI:46786 relationship: has_functional_parent CHEBI:48397 [Term] id: CHEBI:46789 name: hydroxyethers is_a: CHEBI:25698 is_a: CHEBI:30879 [Term] id: CHEBI:46788 name: 2-ethoxyethanol alt_id: CHEBI:42340 alt_id: CHEBI:34272 synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethoxyethyl alcohol" RELATED [ChemIDplus:] synonym: "2EE" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "Cellosolve" RELATED [ChemIDplus:] synonym: "HOCH2CH2OC2H5" RELATED [NIST Chemistry WebBook:] synonym: "Oxitol" RELATED [ChemIDplus:] synonym: "ethylene glycol ethyl ether" RELATED [ChemIDplus:] synonym: "ethylene glycol monoethyl ether" RELATED [ChemIDplus:] synonym: "2-ETHOXYETHANOL" EXACT [MSDchem:] synonym: "2-Ethoxyethanol" EXACT [KEGG COMPOUND:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1098271 "Beilstein Registry Number" xref: ChemIDplus:110-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:110-80-5 "CAS Registry Number" xref: Gmelin:82142 "Gmelin Registry Number" xref: MSDchem:ETX "MSDchem" xref: KEGG COMPOUND:110-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C14687 "KEGG COMPOUND" is_a: CHEBI:46789 is_a: CHEBI:48356 [Term] id: CHEBI:46790 name: 2-methoxyethanol alt_id: CHEBI:19677 alt_id: CHEBI:44217 synonym: "1-hydroxy-2-methoxyethane" RELATED [ChemIDplus:] synonym: "2-hydroxyethyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-1-ethanol" RELATED [ChemIDplus:] synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxa-1-butanol" RELATED [ChemIDplus:] synonym: "beta-methoxyethanol" RELATED [NIST Chemistry WebBook:] synonym: "HOCH2CH2OCH3" RELATED [NIST Chemistry WebBook:] synonym: "Methyl cellosolve" RELATED [ChemIDplus:] synonym: "methyl oxitol" RELATED [ChemIDplus:] synonym: "monomethyl ethylene glycol ether" RELATED [ChemIDplus:] synonym: "2-METHOXYETHANOL" EXACT [MSDchem:] synonym: "C3H8O2" RELATED FORMULA [ChEBI:] synonym: "COCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:109-86-4 "CAS Registry Number" xref: NIST Chemistry WebBook:109-86-4 "CAS Registry Number" xref: ChemIDplus:1731074 "Beilstein Registry Number" xref: Gmelin:81877 "Gmelin Registry Number" xref: MSDchem:MXE "MSDchem" is_a: CHEBI:48356 is_a: CHEBI:46789 [Term] id: CHEBI:46791 name: methoxymethanol synonym: "methoxymethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O2/c1-4-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:100639 "Gmelin Registry Number" xref: Beilstein:1900186 "Beilstein Registry Number" xref: ChemIDplus:4461-52-3 "CAS Registry Number" is_a: CHEBI:46789 [Term] id: CHEBI:46807 name: diethylene glycol alt_id: CHEBI:44774 alt_id: CHEBI:34700 synonym: "2,2'-dihydroxydiethyl ether" RELATED [ChemIDplus:] synonym: "2,2'-oxybisethanol" RELATED [ChemIDplus:] synonym: "2-(2-hydroxyethoxy)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dihydroxydiethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Diethylenglykol" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-hydroxyethyl) ether" RELATED [NIST Chemistry WebBook:] synonym: "DI(HYDROXYETHYL)ETHER" RELATED [MSDchem:] synonym: "1,5-Dihydroxy-3-oxapentane" RELATED [KEGG COMPOUND:] synonym: "2,2'-Oxydiethanol" RELATED [KEGG COMPOUND:] synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethylene glycol" EXACT [KEGG COMPOUND:] synonym: "C4H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCOCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:111-46-6 "CAS Registry Number" xref: Gmelin:2399 "Gmelin Registry Number" xref: Beilstein:969209 "Beilstein Registry Number" xref: MSDchem:PEG "MSDchem" xref: KEGG COMPOUND:111-46-6 "CAS Registry Number" xref: NIST Chemistry WebBook:111-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C14689 "KEGG COMPOUND" is_a: CHEBI:46789 [Term] id: CHEBI:5818 name: hydroxyzine synonym: "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hychotine" RELATED [ChemIDplus:] synonym: "Hydroxine" RELATED [ChemIDplus:] synonym: "Hydroxizine" RELATED [ChemIDplus:] synonym: "Hydroxizinum" RELATED [ChemIDplus:] synonym: "Hydroxycine" RELATED [ChemIDplus:] synonym: "Hydroxyzin" RELATED [ChemIDplus:] synonym: "Hydroxyzine" EXACT [KEGG COMPOUND:] synonym: "hidroxizina" RELATED INN [ChemIDplus:] synonym: "hydroxyzine" RELATED INN [ChemIDplus:] synonym: "hydroxyzinum" RELATED INN [ChemIDplus:] synonym: "C21H27ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2" RELATED InChI [ChEBI:] xref: Beilstein:321392 "Beilstein Registry Number" xref: ChemIDplus:68-88-2 "CAS Registry Number" xref: KEGG COMPOUND:68-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C07045 "KEGG COMPOUND" xref: DrugBank:DB00557 "DrugBank" xref: Patent:US2899436 "Patent" is_a: CHEBI:37955 is_a: CHEBI:35474 is_a: CHEBI:50177 is_a: CHEBI:46845 is_a: CHEBI:36683 is_a: CHEBI:46789 relationship: is_part_of CHEBI:5819 relationship: is_part_of CHEBI:31680 [Term] id: CHEBI:47985 name: enol ethers def: "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage." [] synonym: "enol ether" RELATED [ChEBI:] synonym: "[*]\\C([*])=C(\\[*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:47986 name: silyl enol ethers def: "Enol ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "silyl enol ether" RELATED [ChEBI:] synonym: "[*][Si]([*])([*])O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:47985 [Term] id: CHEBI:47988 name: silyl ethers def: "Ethers ROR' where R' has the structure SiR''R'''R''''." [] synonym: "silyl ether" RELATED [ChEBI:] synonym: "[*][Si]([*])([*])O[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25698 [Term] id: CHEBI:48339 name: ketoconazole synonym: "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:634785 "Beilstein Registry Number" is_a: CHEBI:25698 is_a: CHEBI:46917 is_a: CHEBI:24780 is_a: CHEBI:46848 is_a: CHEBI:36683 is_a: CHEBI:39430 [Term] id: CHEBI:47519 name: cis-ketoconazole alt_id: CHEBI:6126 synonym: "cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "Fungarest" RELATED BRAND_NAME [DrugBank:] synonym: "Fungoral" RELATED BRAND_NAME [DrugBank:] synonym: "Ketoderm" RELATED BRAND_NAME [DrugBank:] synonym: "Ketoisdin" RELATED BRAND_NAME [DrugBank:] synonym: "Panfungol" RELATED BRAND_NAME [DrugBank:] synonym: "Xolegel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ketoconazolum" RELATED INN [ChemIDplus:] synonym: "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus:] synonym: "1-acetyl-4-(4-{[rel-(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nizoral" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ketoconazole" RELATED INN [ChemIDplus:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [KEGG DRUG:] xref: Gmelin:1713206 "Gmelin Registry Number" xref: ChemIDplus:4303081 "Beilstein Registry Number" xref: DrugBank:DB01026 "DrugBank" xref: Patent:DE2804096 "Patent" xref: Patent:US4144346 "Patent" xref: ChemIDplus:65277-42-1 "CAS Registry Number" xref: KEGG DRUG:65277-42-1 "CAS Registry Number" xref: KEGG DRUG:D00351 "KEGG DRUG" is_a: CHEBI:48339 is_a: CHEBI:35718 [Term] id: CHEBI:47518 name: (2S,4R)-ketoconazole synonym: "1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE" RELATED [MSDchem:] synonym: "1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5488107 "Beilstein Registry Number" xref: MSDchem:KLN "MSDchem" is_a: CHEBI:47519 relationship: is_enantiomer_of CHEBI:48336 [Term] id: CHEBI:48336 name: (2R,4S)-ketoconazole synonym: "1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4241048 "Beilstein Registry Number" is_a: CHEBI:47519 relationship: is_enantiomer_of CHEBI:47518 [Term] id: CHEBI:48342 name: trans-ketoconazole synonym: "1-acetyl-4-(4-{[rel-(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] xref: Beilstein:10742023 "Beilstein Registry Number" xref: Beilstein:4303080 "Beilstein Registry Number" is_a: CHEBI:48339 [Term] id: CHEBI:47520 name: (2S,4S)-ketoconazole synonym: "1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE" RELATED [MSDchem:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5488108 "Beilstein Registry Number" xref: MSDchem:KTN "MSDchem" is_a: CHEBI:48342 relationship: is_enantiomer_of CHEBI:48344 [Term] id: CHEBI:48344 name: (2R,4R)-ketoconazole synonym: "1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5488106 "Beilstein Registry Number" is_a: CHEBI:48342 relationship: is_enantiomer_of CHEBI:47520 [Term] id: CHEBI:39832 name: methoxyethane synonym: "1-methoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylmethylaether" RELATED [ChEBI:] synonym: "C2H5OCH3" RELATED [NIST Chemistry WebBook:] synonym: "METHOXYETHANE" EXACT [MSDchem:] synonym: "Methoxyethan" RELATED [ChEBI:] synonym: "Methylaethylaether" RELATED [ChEBI:] synonym: "ethyl methyl ether" RELATED [MSDchem:] synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl ethyl ether" RELATED [ChemIDplus:] synonym: "C3H8O" RELATED FORMULA [ChEBI:] synonym: "CCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:163978 "Gmelin Registry Number" xref: Beilstein:1730785 "Beilstein Registry Number" xref: MSDchem:2ME "MSDchem" xref: ChemIDplus:540-67-0 "CAS Registry Number" xref: NIST Chemistry WebBook:540-67-0 "CAS Registry Number" is_a: CHEBI:25698 relationship: has_functional_parent CHEBI:16236 [Term] id: CHEBI:6015 name: isoflurane synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Aerrane" RELATED BRAND_NAME [DrugBank:] synonym: "Ethane" RELATED BRAND_NAME [DrugBank:] synonym: "Forane" RELATED BRAND_NAME [DrugBank:] synonym: "Forene" RELATED BRAND_NAME [DrugBank:] synonym: "Isoflurane" EXACT [KEGG COMPOUND:] synonym: "isoflurane" RELATED INN [ChemIDplus:] synonym: "isoflurano" RELATED INN [ChemIDplus:] synonym: "isofluranum" RELATED INN [ChemIDplus:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(Cl)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:26675-46-7 "CAS Registry Number" xref: KEGG COMPOUND:26675-46-7 "CAS Registry Number" xref: NIST Chemistry WebBook:26675-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C07518 "KEGG COMPOUND" xref: KEGG DRUG:D00545 "KEGG DRUG" xref: DrugBank:DB00753 "DrugBank" relationship: has_functional_parent CHEBI:39832 is_a: CHEBI:37143 is_a: CHEBI:38870 [Term] id: CHEBI:25750 name: oximes def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] synonym: "oxime" RELATED [IUPAC:] synonym: "oximes" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33244 [Term] id: CHEBI:22307 name: aldoximes def: "Oximes of aldehydes RCH=NOH." [] synonym: "aldoxime" RELATED [ChEBI:] synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "[H]C([*])=NO" RELATED SMILES [ChEBI:] is_a: CHEBI:25750 [Term] id: CHEBI:24731 name: hydroxyphenylacetaldehyde oximes is_a: CHEBI:22307 [Term] id: CHEBI:15665 name: (4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:20418 alt_id: CHEBI:12013 alt_id: CHEBI:1873 synonym: "(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "para-hydroxyphenylacetaldoxime" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylacetaldehyde oxime" RELATED [IntEnz:] synonym: "4-Hydroxyphenylacetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cc1ccc(O)cc1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:23745-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C05602 "KEGG COMPOUND" is_a: CHEBI:24731 [Term] id: CHEBI:15666 name: (E)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:10953 alt_id: CHEBI:18628 alt_id: CHEBI:278 synonym: "(1E)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-hydroxyphenylacetaldehyde oxime" RELATED [IntEnz:] synonym: "(E)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04350 "KEGG COMPOUND" is_a: CHEBI:15665 [Term] id: CHEBI:15667 name: (Z)-(4-hydroxyphenyl)acetaldehyde oxime alt_id: CHEBI:11082 alt_id: CHEBI:11083 alt_id: CHEBI:18816 alt_id: CHEBI:454 synonym: "(1Z)-(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-hydroxyphenylacetaldehyde oxime" RELATED [IntEnz:] synonym: "(Z)-4-Hydroxyphenylacetaldehyde-oxime" RELATED [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(Cc1ccc(O)cc1)=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04353 "KEGG COMPOUND" is_a: CHEBI:15665 [Term] id: CHEBI:17502 name: 2-methylpropanal oxime alt_id: CHEBI:11625 alt_id: CHEBI:19708 alt_id: CHEBI:1210 synonym: "1-(hydroxyimino)-2-methylpropane" RELATED [ChEBI:] synonym: "2-methyl-1-propanal oxime" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-methylpropanimine" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutanal oxime" RELATED [NIST Chemistry WebBook:] synonym: "isobutylaldoxime" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropanal oxime" EXACT [IntEnz:] synonym: "2-Methylpropanal oxime" EXACT [KEGG COMPOUND:] synonym: "Isobutyraldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=NO)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:151-00-8 "CAS Registry Number" xref: ChemIDplus:151-00-8 "CAS Registry Number" xref: KEGG COMPOUND:151-00-8 "CAS Registry Number" xref: KEGG COMPOUND:C03219 "KEGG COMPOUND" is_a: CHEBI:22307 [Term] id: CHEBI:16616 name: 2-methylpropanal O-methyloxime alt_id: CHEBI:1209 alt_id: CHEBI:11624 alt_id: CHEBI:19707 synonym: "N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylpropanal O-methyloxime" EXACT [KEGG COMPOUND:] synonym: "2-methylpropanal O-methyloxime" EXACT [IntEnz:] synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=NOC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03982 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17502 [Term] id: CHEBI:35961 name: (1E)-2-methylpropanal O-methyloxime synonym: "(1E)-N-methoxy-2-methylpropan-1-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=N/OC)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+" RELATED InChI [ChEBI:] xref: Beilstein:8477792 "Beilstein Registry Number" is_a: CHEBI:16616 [Term] id: CHEBI:28305 name: 2-Oxoacid oxime alt_id: CHEBI:1246 alt_id: CHEBI:19735 is_a: CHEBI:22307 [Term] id: CHEBI:28465 name: acetaldehyde oxime alt_id: CHEBI:2384 alt_id: CHEBI:22157 synonym: "Acetaldehyde oxime" EXACT [KEGG COMPOUND:] synonym: "Acetaldoxime" RELATED [KEGG COMPOUND:] synonym: "Aldoxime" RELATED [KEGG COMPOUND:] synonym: "acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C02658 "KEGG COMPOUND" is_a: CHEBI:22307 [Term] id: CHEBI:28311 name: indol-3-ylacetaldoxime alt_id: CHEBI:24799 alt_id: CHEBI:5903 synonym: "(indol-3-yl)acetaldehyde oxime" RELATED [IntEnz:] synonym: "1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-3-acetaldehyde oxime" RELATED [ChemIDplus:] synonym: "Indole-3-acetaldoxime" RELATED [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cc1c[nH]c2ccccc12)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:1528281 "Beilstein Registry Number" xref: ChemIDplus:2776-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C05836 "KEGG COMPOUND" is_a: CHEBI:22307 [Term] id: CHEBI:17545 name: (E)-indol-3-ylacetaldoxime alt_id: CHEBI:1558 alt_id: CHEBI:11840 alt_id: CHEBI:20086 synonym: "(1E)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Indoleacetaldoxime" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetaldehyde oxime" RELATED [KEGG COMPOUND:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\N=C\\Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02937 "KEGG COMPOUND" xref: Beilstein:4989545 "Beilstein Registry Number" is_a: CHEBI:28311 [Term] id: CHEBI:48577 name: (Z)-indol-3-ylacetaldoxime synonym: "(1Z)-1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10N2O" RELATED FORMULA [ChEBI:] synonym: "O\\N=C/Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-" RELATED InChI [ChEBI:] xref: Beilstein:7462913 "Beilstein Registry Number" is_a: CHEBI:28311 [Term] id: CHEBI:22139 name: Z-phenylacetaldoxime is_a: CHEBI:22307 is_a: CHEBI:35703 [Term] id: CHEBI:38542 name: 2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide synonym: "2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester" RELATED [ChemIDplus:] synonym: "Oxamyl oxime" RELATED [ChemIDplus:] synonym: "Oximino oxamyl" RELATED [ChemIDplus:] synonym: "methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "CSC(=NO)C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1929813 "Beilstein Registry Number" xref: ChemIDplus:30558-43-1 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:47791 name: phenylacetaldoxime synonym: "Benzeneacetaldehyde, oxime" RELATED [ChemIDplus:] synonym: "Phenylacetaldoxime" EXACT [ChemIDplus:] synonym: "phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cc1ccccc1)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2040645 "Beilstein Registry Number" xref: ChemIDplus:7028-48-0 "CAS Registry Number" is_a: CHEBI:22307 [Term] id: CHEBI:47792 name: (Z)-phenylacetaldoxime synonym: "(1Z)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "O\\N=C/Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-" RELATED InChI [ChEBI:] xref: Beilstein:2040646 "Beilstein Registry Number" is_a: CHEBI:47791 [Term] id: CHEBI:47793 name: (E)-phenylacetaldoxime synonym: "(1E)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] synonym: "O\\N=C\\Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+" RELATED InChI [ChEBI:] xref: Beilstein:2612538 "Beilstein Registry Number" is_a: CHEBI:47791 [Term] id: CHEBI:39893 name: 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid is_a: CHEBI:22307 relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:22723 [Term] id: CHEBI:44541 name: (2S)-N-\{(1R,2R)-1-benzyl-2-hydroxy-3-[(\{4-[(E)-(hydroxyimino)methyl]phenyl\}sulfonyl)(2-methylpropyl)amino]propyl\}-3-methyl-2-\{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl\}butanamide is_a: CHEBI:38261 is_a: CHEBI:29347 is_a: CHEBI:38418 is_a: CHEBI:35358 is_a: CHEBI:22307 [Term] id: CHEBI:47746 name: 4-(\{4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl\}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:46846 is_a: CHEBI:48634 is_a: CHEBI:22307 [Term] id: CHEBI:47318 name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime is_a: CHEBI:48909 is_a: CHEBI:36683 is_a: CHEBI:22307 [Term] id: CHEBI:27872 name: D-Glucose oxime alt_id: CHEBI:4172 alt_id: CHEBI:21007 is_a: CHEBI:25750 [Term] id: CHEBI:24983 name: ketoximes def: "Oximes of ketones R2C=NOH (where R =/= H)." [] synonym: "ketoxime" RELATED [IUPAC:] synonym: "ketoximes" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:25750 [Term] id: CHEBI:15349 name: acetone oxime alt_id: CHEBI:2400 alt_id: CHEBI:22183 alt_id: CHEBI:13710 synonym: "propan-2-one oxime" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetone oxime" EXACT [KEGG COMPOUND:] synonym: "Acetoxime" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=N/O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:127-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C01995 "KEGG COMPOUND" is_a: CHEBI:24983 [Term] id: CHEBI:15730 name: pyruvate oxime alt_id: CHEBI:8686 alt_id: CHEBI:14988 alt_id: CHEBI:26464 synonym: "2-(hydroxyimino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oximinopropanoic acid" RELATED [ChemIDplus:] synonym: "pyruvatoxime" RELATED [ChemIDplus:] synonym: "pyruvic oxime" RELATED [ChemIDplus:] synonym: "Pyruvate oxime" EXACT [KEGG COMPOUND:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1747144 "Beilstein Registry Number" xref: Gmelin:217667 "Gmelin Registry Number" xref: ChemIDplus:2211-14-5 "CAS Registry Number" xref: KEGG COMPOUND:C02193 "KEGG COMPOUND" is_a: CHEBI:24983 [Term] id: CHEBI:38469 name: 3-(methylsulfanyl)butan-2-one oxime synonym: "3-(Methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSC(C)C(C)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2203785 "Beilstein Registry Number" xref: ChemIDplus:34681-09-9 "CAS Registry Number" is_a: CHEBI:24983 [Term] id: CHEBI:38564 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one oxime" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-1-methylthio-2-butanone oxime" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NOS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=NO)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2039406 "Beilstein Registry Number" xref: ChemIDplus:39195-82-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:38563 is_a: CHEBI:24983 [Term] id: CHEBI:38842 name: (hydroxyimino)(phenyl)acetonitrile synonym: "(Hydroxyimino)phenylacetonitrile" RELATED [ChemIDplus:] synonym: "(hydroxyimino)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(hydroxyimino)benzeneacetonitrile" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:] synonym: "O\\N=C(\\C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-" RELATED InChI [ChEBI:] xref: Beilstein:2690170 "Beilstein Registry Number" xref: ChemIDplus:825-52-5 "CAS Registry Number" is_a: CHEBI:24983 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:25572 name: nocardicins is_a: CHEBI:35627 is_a: CHEBI:27933 is_a: CHEBI:38777 is_a: CHEBI:24983 [Term] id: CHEBI:16483 name: isonocardicin A alt_id: CHEBI:24904 alt_id: CHEBI:14470 alt_id: CHEBI:6033 synonym: "O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "Isonocardicin A" EXACT [KEGG COMPOUND:] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCOC1=CC=C(C=C1)C(=N\\O)\\C(=O)N[C@H]2CN(C(C(O)=O)C3=CC=C(O)C=C3)C2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00927 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:26649 is_a: CHEBI:25572 [Term] id: CHEBI:17711 name: nocardicin A alt_id: CHEBI:7604 alt_id: CHEBI:14662 alt_id: CHEBI:25570 synonym: "O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nocardicin A" EXACT [KEGG COMPOUND:] synonym: "nocardicin A" EXACT [IntEnz:] synonym: "C23H24N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCOC1=CC=C(C=C1)C(=N\\O)\\C(=O)N[C@H]2CN([C@@H](C(O)=O)C3=CC=C(O)C=C3)C2=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:39391-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01941 "KEGG COMPOUND" is_a: CHEBI:35692 is_a: CHEBI:26649 is_a: CHEBI:25572 [Term] id: CHEBI:29091 name: nocardicin E alt_id: CHEBI:14663 alt_id: CHEBI:25571 synonym: "(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChEBI:] synonym: "O\\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C3=CC=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3598528 "Beilstein Registry Number" xref: ChemIDplus:63555-59-9 "CAS Registry Number" is_a: CHEBI:25384 is_a: CHEBI:25572 [Term] id: CHEBI:33012 name: nocardicin F synonym: "(2R)-{(3S)-3-[(2E)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17N3O7" RELATED FORMULA [ChemIDplus:] synonym: "O\\N=C(\\C(=O)N[C@H]1CN([C@@H](C(O)=O)C2=CC=C(O)C=C2)C1=O)C3=CC=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3598527 "Beilstein Registry Number" xref: ChemIDplus:63598-46-9 "CAS Registry Number" is_a: CHEBI:25572 is_a: CHEBI:25384 [Term] id: CHEBI:42921 name: (2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime is_a: CHEBI:24983 is_a: CHEBI:48590 [Term] id: CHEBI:43737 name: 3,4,5-trihydroxypiperidin-2-one oxime is_a: CHEBI:48590 is_a: CHEBI:24983 [Term] id: CHEBI:36141 name: quinones alt_id: CHEBI:26517 alt_id: CHEBI:13684 def: "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." [] synonym: "quinone" RELATED [IUPAC:] synonym: "Chinon" RELATED [ChEBI:] synonym: "quinones" EXACT IUPAC_NAME [IUPAC:] synonym: "a quinone" RELATED [IntEnz:] is_a: CHEBI:33244 is_a: CHEBI:3992 [Term] id: CHEBI:2373 name: acamelin synonym: "6-methoxy-2-methyl-1-benzofuran-4,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acamelin" EXACT [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C2=C(OC(C)=C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:74161-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C10290 "KEGG COMPOUND" is_a: CHEBI:38830 is_a: CHEBI:36141 [Term] id: CHEBI:48129 name: benzoisochromanequinones def: "A class of Streptomyces aromatic polyketide antibiotics." [] synonym: "benzoisochromanequinone" RELATED [ChEBI:] is_a: CHEBI:36141 is_a: CHEBI:25807 is_a: CHEBI:26188 [Term] id: CHEBI:2448 name: actinorhodin synonym: "Actinorhodin" EXACT [ChemIDplus:] synonym: "Actinorhodin" EXACT [KEGG COMPOUND:] synonym: "Actinorhodine" RELATED [KEGG COMPOUND:] synonym: "[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H26O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C4=CC(=O)c5c(O)c6C[C@@H](CC(O)=O)O[C@H](C)c6c(O)c5C4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1/f/h35,37H" RELATED InChI [ChEBI:] xref: ChemIDplus:1397-77-9 "CAS Registry Number" xref: KEGG COMPOUND:1397-77-9 "CAS Registry Number" xref: Beilstein:76401 "Beilstein Registry Number" xref: KEGG COMPOUND:C06691 "KEGG COMPOUND" is_a: CHEBI:48129 [Term] id: CHEBI:5533 name: granaticin synonym: "(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0(2,18).0(4,16).0(6,14).0(7,11)]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione" RELATED [IUPAC:] synonym: "(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Granaticin" EXACT [KEGG COMPOUND:] synonym: "Granaticin A" RELATED [ChemIDplus:] synonym: "Granatomycin C" RELATED [ChEBI:] synonym: "Litmomycin" RELATED [ChemIDplus:] synonym: "Litomycin" RELATED [ChemIDplus:] synonym: "[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c3c(O)c4C(=O)C5=C(C(=O)c4c(O)c23)[C@]6([H])OC(=O)C[C@]6([H])OC5C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:19879-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06799 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:48129 [Term] id: CHEBI:48200 name: griseusin B synonym: "[(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H22O10" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC3=C2C(=O)c4c(O)cccc4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:5184599 "Beilstein Registry Number" is_a: CHEBI:48129 [Term] id: CHEBI:48201 name: frenolicin B synonym: "(3aR,5R,11bR)-7-hydroxy-5-propyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)O[C@]1([H])C3=C([C@@H](CCC)O2)C(=O)c4c(O)cccc4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6436493 "Beilstein Registry Number" xref: ChemIDplus:68930-68-7 "CAS Registry Number" is_a: CHEBI:48129 [Term] id: CHEBI:48202 name: nanaomycin A synonym: "Nanafrocin" RELATED [ChemIDplus:] synonym: "Nanafrocine" RELATED [ChemIDplus:] synonym: "Nanafrocinum" RELATED [ChemIDplus:] synonym: "Nanomycin A" RELATED [ChemIDplus:] synonym: "Rosanomycin A" RELATED [ChemIDplus:] synonym: "[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H14O6" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c3c(O)cccc3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:52934-83-5 "CAS Registry Number" xref: Beilstein:7182745 "Beilstein Registry Number" is_a: CHEBI:48129 [Term] id: CHEBI:18315 name: pyrroloquinoline quinone alt_id: CHEBI:14986 alt_id: CHEBI:7881 alt_id: CHEBI:26460 alt_id: CHEBI:49082 alt_id: CHEBI:45251 synonym: "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone" RELATED [RESID:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione" RELATED [ChemIDplus:] synonym: "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid" RELATED [RESID:] synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PQQ" RELATED [IntEnz:] synonym: "coenzyme PQQ" RELATED [ChemIDplus:] synonym: "methoxatin" RELATED [ChemIDplus:] synonym: "PQQ" RELATED [KEGG COMPOUND:] synonym: "Pyrrolo-quinoline quinone" RELATED [KEGG COMPOUND:] synonym: "Pyrroloquinoline quinone" EXACT [KEGG COMPOUND:] synonym: "Pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] synonym: "PYRROLOQUINOLINE QUINONE" EXACT [MSDchem:] synonym: "C14H6N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c3cc([nH]c-23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] xref: Beilstein:3596812 "Beilstein Registry Number" xref: Gmelin:56633 "Gmelin Registry Number" xref: RESID:AA0283 "RESID" xref: COMe:MOL000073 "COMe" xref: KEGG COMPOUND:72909-34-3 "CAS Registry Number" xref: KEGG COMPOUND:C00113 "KEGG COMPOUND" xref: ChemIDplus:72909-34-3 "CAS Registry Number" xref: MSDchem:PQQ "MSDchem" is_a: CHEBI:27314 is_a: CHEBI:36141 is_a: CHEBI:26461 is_a: CHEBI:27093 is_a: CHEBI:26513 [Term] id: CHEBI:28192 name: 2-demethylmenaquinones alt_id: CHEBI:1072 alt_id: CHEBI:19547 synonym: "2-demethylmenaquinone" RELATED [IntEnz:] synonym: "2-Demethylmenaquinone" RELATED [KEGG COMPOUND:] synonym: "C15H14O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05818 "KEGG COMPOUND" is_a: CHEBI:36141 [Term] id: CHEBI:48455 name: 2-demethylmenaquinone-8 synonym: "(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "demethylmenaquinone" RELATED [ChemIDplus:] synonym: "C50H70O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+" RELATED InChI [ChEBI:] xref: Beilstein:1899159 "Beilstein Registry Number" xref: ChemIDplus:29790-47-4 "CAS Registry Number" is_a: CHEBI:28192 [Term] id: CHEBI:49108 name: dopachrome synonym: "2,3,5,6-tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC2=CC(=O)C(=O)C=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:181818 "Beilstein Registry Number" xref: ChemIDplus:3571-34-4 "CAS Registry Number" is_a: CHEBI:36141 relationship: is_tautomer_of CHEBI:2003 [Term] id: CHEBI:15772 name: L-dopachrome alt_id: CHEBI:21281 alt_id: CHEBI:13099 alt_id: CHEBI:6212 synonym: "(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-dopachrome" EXACT [IntEnz:] synonym: "2-L-Carboxy-2,3-dihydroindole-5,6-quinone" RELATED [KEGG COMPOUND:] synonym: "L-Dopachrome" EXACT [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:5532979 "Beilstein Registry Number" xref: KEGG COMPOUND:C01693 "KEGG COMPOUND" is_a: CHEBI:49108 relationship: is_enantiomer_of CHEBI:49109 [Term] id: CHEBI:49109 name: D-dopachrome synonym: "(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-dopachrome" EXACT [IntEnz:] synonym: "D-Dopachrome" EXACT [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:6059857 "Beilstein Registry Number" xref: KEGG COMPOUND:C15566 "KEGG COMPOUND" is_a: CHEBI:49108 relationship: is_enantiomer_of CHEBI:15772 [Term] id: CHEBI:27406 name: indole-5,6-quinone alt_id: CHEBI:5912 alt_id: CHEBI:24819 synonym: "1H-indole-5,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Indole-5,6-quinone" EXACT [KEGG COMPOUND:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=C2NC=CC2=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05579 "KEGG COMPOUND" is_a: CHEBI:24829 is_a: CHEBI:36141 [Term] id: CHEBI:22489 name: aminoacylquinones is_a: CHEBI:36141 [Term] id: CHEBI:20489 name: 5'-(N6-L-lysine)-L-topaquinone is_a: CHEBI:25095 is_a: CHEBI:22489 [Term] id: CHEBI:21410 name: L-tryptophyl quinones is_a: CHEBI:22489 [Term] id: CHEBI:20252 name: 4'-(S-L-cysteinyl)-L-tryptophyl quinone is_a: CHEBI:23509 is_a: CHEBI:21410 [Term] id: CHEBI:21409 name: L-tryptophyl quinone is_a: CHEBI:21410 [Term] id: CHEBI:22580 name: anthraquinones is_a: CHEBI:36141 is_a: CHEBI:26619 is_a: CHEBI:46955 [Term] id: CHEBI:24293 name: glucosyloxyanthraquinones is_a: CHEBI:22580 [Term] id: CHEBI:17770 name: 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone alt_id: CHEBI:630 alt_id: CHEBI:11260 alt_id: CHEBI:19047 synonym: "1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2-alizarin-beta-D-glucoside" RELATED [ChemIDplus:] synonym: "alizarin-2-beta-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone" EXACT [KEGG COMPOUND:] synonym: "C20H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:59007 "Beilstein Registry Number" xref: KEGG COMPOUND:C04719 "KEGG COMPOUND" xref: ChemIDplus:31297-82-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:16866 is_a: CHEBI:24293 [Term] id: CHEBI:37485 name: hydroxyanthraquinones alt_id: CHEBI:13829 alt_id: CHEBI:24672 is_a: CHEBI:22580 [Term] id: CHEBI:37488 name: trihydroxyanthraquinone synonym: "trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:2755 name: anthragallol synonym: "1,2,3-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,3-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,3-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "Anthragallol" EXACT [KEGG COMPOUND:] synonym: "anthragallic acid" RELATED [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H" RELATED InChI [ChEBI:] xref: Gmelin:1675819 "Gmelin Registry Number" xref: ChemIDplus:2058042 "Beilstein Registry Number" xref: ChemIDplus:602-64-2 "CAS Registry Number" xref: KEGG COMPOUND:602-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C10297 "KEGG COMPOUND" is_a: CHEBI:37488 [Term] id: CHEBI:37486 name: anthrapurpurin synonym: "1,2,7-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,7-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,7-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,7-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthrapurpurin" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H" RELATED InChI [ChEBI:] xref: Beilstein:2700356 "Beilstein Registry Number" xref: ChemIDplus:602-65-3 "CAS Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:8645 name: purpurin synonym: "1,2,4-Trihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-trihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,4-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4-trihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "Purpurin" EXACT [KEGG COMPOUND:] synonym: "hydroxylizaric acid" RELATED [ChemIDplus:] synonym: "purpurine" RELATED [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] xref: ChemIDplus:1887127 "Beilstein Registry Number" xref: Gmelin:271628 "Gmelin Registry Number" xref: ChemIDplus:81-54-9 "CAS Registry Number" xref: KEGG COMPOUND:81-54-9 "CAS Registry Number" xref: NIST Chemistry WebBook:81-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C10395 "KEGG COMPOUND" is_a: CHEBI:37488 [Term] id: CHEBI:37489 name: flavopurpurin synonym: "1,2,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,6-trihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "flavopurpurin" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H" RELATED InChI [ChEBI:] xref: Beilstein:3364823 "Beilstein Registry Number" xref: ChemIDplus:82-29-1 "CAS Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37490 name: 1,4,5-trihydroxyanthraquinone synonym: "1,4,5-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,5-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H" RELATED InChI [ChEBI:] xref: Beilstein:2220039 "Beilstein Registry Number" xref: ChemIDplus:2961-04-8 "CAS Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37491 name: 1,4,6-trihydroxyanthraquinone synonym: "1,4,6-trihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,6-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,6-trihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O5/c15-6-1-2-7-8(5-6)14(19)12-10(17)4-3-9(16)11(12)13(7)18/h1-5,15-17H" RELATED InChI [ChEBI:] xref: Beilstein:1991075 "Beilstein Registry Number" xref: ChemIDplus:7475-11-8 "CAS Registry Number" is_a: CHEBI:37488 [Term] id: CHEBI:37496 name: tetrahydroxyanthraquinone synonym: "tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:37495 name: quinalizarin synonym: "1,2,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,2,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,5,8-tetrahydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,8-tetrahydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "1,4,5,6-tetrahydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "Alizarinbordeaux" RELATED [NIST Chemistry WebBook:] synonym: "Alizarine Bordeaux B" RELATED [ChemIDplus:] synonym: "quinalizarin" EXACT [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H" RELATED InChI [ChEBI:] xref: ChemIDplus:1889617 "Beilstein Registry Number" xref: Gmelin:47320 "Gmelin Registry Number" xref: ChemIDplus:81-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:81-61-8 "CAS Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37479 name: 1,4,5,8-tetrahydroxyanthraquinone synonym: "1,4,5,8-Tetrahydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-leucotetraoxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,4,5,8-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,8-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:2154564 "Beilstein Registry Number" xref: Gmelin:262330 "Gmelin Registry Number" xref: ChemIDplus:81-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:81-60-7 "CAS Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37497 name: 1,2,5,6-tetrahydroxyanthraquinone synonym: "1,2,5,6-tetrahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,5,6-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H" RELATED InChI [ChEBI:] xref: Beilstein:2148743 "Beilstein Registry Number" xref: Gmelin:412173 "Gmelin Registry Number" xref: ChemIDplus:632-77-9 "CAS Registry Number" is_a: CHEBI:37496 [Term] id: CHEBI:37499 name: hexahydroxyanthraquinone synonym: "hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:37498 name: 1,2,4,5,6,8-hexahydroxyanthraquinone synonym: "1,2,4,5,6,8-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H" RELATED InChI [ChEBI:] xref: Beilstein:2174190 "Beilstein Registry Number" is_a: CHEBI:37499 [Term] id: CHEBI:37500 name: rufigallol synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "rufigallic acid" RELATED [ChEBI:] synonym: "rufigallol" EXACT [ChemIDplus:] synonym: "C14H8O8" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H" RELATED InChI [ChEBI:] xref: Gmelin:2056234 "Gmelin Registry Number" xref: Beilstein:2672244 "Beilstein Registry Number" xref: ChemIDplus:82-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:82-12-2 "CAS Registry Number" is_a: CHEBI:37499 [Term] id: CHEBI:28677 name: 1,4-dihydroxy-2-methylanthraquinone alt_id: CHEBI:18932 alt_id: CHEBI:538 synonym: "1,4-dihydroxy-2-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxy-2-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Dihydroxy-2-methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2056998 "Beilstein Registry Number" xref: ChemIDplus:2589-39-1 "CAS Registry Number" xref: KEGG COMPOUND:2589-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10329 "KEGG COMPOUND" is_a: CHEBI:37485 [Term] id: CHEBI:16200 name: questin alt_id: CHEBI:8706 alt_id: CHEBI:26486 alt_id: CHEBI:14997 synonym: "1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione" RELATED [IUPAC:] synonym: "1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione" RELATED [IUBMB:] synonym: "emodin-8-methyl ether" RELATED [ChemIDplus:] synonym: "Questin" EXACT [KEGG COMPOUND:] synonym: "questin" EXACT [IntEnz:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2061188 "Beilstein Registry Number" xref: KEGG COMPOUND:3774-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C01448 "KEGG COMPOUND" xref: ChemIDplus:3774-64-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:42223 is_a: CHEBI:37485 [Term] id: CHEBI:37386 name: aurantio-obtusin synonym: "1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H14O7" RELATED FORMULA [ChemIDplus:] synonym: "COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2306468 "Beilstein Registry Number" xref: ChemIDplus:67979-25-3 "CAS Registry Number" is_a: CHEBI:37485 [Term] id: CHEBI:42223 name: emodin alt_id: CHEBI:4782 alt_id: CHEBI:42221 synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" RELATED [ChemIDplus:] synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "Emodin" EXACT [KEGG COMPOUND:] synonym: "Schuttgelb" RELATED [ChemIDplus:] synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" RELATED [MSDchem:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1888141 "Beilstein Registry Number" xref: ChemIDplus:518-82-1 "CAS Registry Number" xref: KEGG COMPOUND:518-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C10343 "KEGG COMPOUND" xref: MSDchem:EMO "MSDchem" is_a: CHEBI:37485 [Term] id: CHEBI:37483 name: hydroxyanthraquinone synonym: "hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H8O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37485 [Term] id: CHEBI:28877 name: 1-hydroxyanthraquinone alt_id: CHEBI:19053 alt_id: CHEBI:5799 synonym: "1-Hydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "1-Hydroxyanthraquinone" EXACT [KEGG COMPOUND:] synonym: "Hydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:129-43-1 "CAS Registry Number" xref: ChemIDplus:1912751 "Beilstein Registry Number" xref: Gmelin:32183 "Gmelin Registry Number" xref: ChemIDplus:129-43-1 "CAS Registry Number" xref: KEGG COMPOUND:129-43-1 "CAS Registry Number" xref: KEGG COMPOUND:C02980 "KEGG COMPOUND" is_a: CHEBI:37483 [Term] id: CHEBI:37482 name: 2-hydroxyanthraquinone synonym: "2-hydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2-hydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2-hydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "beta-hydroxyanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "C14H8O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" RELATED InChI [ChEBI:] xref: Beilstein:1877960 "Beilstein Registry Number" xref: ChemIDplus:605-32-3 "CAS Registry Number" xref: NIST Chemistry WebBook:605-32-3 "CAS Registry Number" is_a: CHEBI:37483 [Term] id: CHEBI:37484 name: dihydroxyanthraquinone synonym: "dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyanthraquinone" EXACT [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1322-60-7 "CAS Registry Number" is_a: CHEBI:37485 [Term] id: CHEBI:16866 name: alizarin alt_id: CHEBI:2574 alt_id: CHEBI:13756 alt_id: CHEBI:22312 synonym: "1,2-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,2-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "Alizarin" EXACT [KEGG COMPOUND:] synonym: "Dihydroxy-9,10-anthracenedione" RELATED [KEGG COMPOUND:] synonym: "Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" RELATED InChI [ChEBI:] xref: Beilstein:1914037 "Beilstein Registry Number" xref: Gmelin:34541 "Gmelin Registry Number" xref: ChemIDplus:72-48-0 "CAS Registry Number" xref: NIST Chemistry WebBook:72-48-0 "CAS Registry Number" xref: KEGG COMPOUND:72-48-0 "CAS Registry Number" xref: KEGG COMPOUND:C01474 "KEGG COMPOUND" is_a: CHEBI:37484 [Term] id: CHEBI:34250 name: anthraflavin synonym: "2,6-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "2,6-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2,6-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2,6-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "anthraflavic acid" RELATED [NIST Chemistry WebBook:] synonym: "anthraflavin" EXACT [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:2054127 "Beilstein Registry Number" xref: Gmelin:29519 "Gmelin Registry Number" xref: ChemIDplus:84-60-6 "CAS Registry Number" xref: KEGG COMPOUND:84-60-6 "CAS Registry Number" xref: NIST Chemistry WebBook:84-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C14267 "KEGG COMPOUND" is_a: CHEBI:37484 [Term] id: CHEBI:3682 name: chrysazin synonym: "1,8-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,8-Dihydroxyanthraquinone" RELATED [KEGG COMPOUND:] synonym: "1,8-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,8-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Chrysazin" EXACT [KEGG COMPOUND:] synonym: "Danthron" RELATED [KEGG COMPOUND:] synonym: "Dioxyanthrachinonum" RELATED [ChemIDplus:] synonym: "dantron" RELATED INN [ChEBI:] synonym: "dantrona" RELATED INN [ChemIDplus:] synonym: "dantrone" RELATED INN [ChemIDplus:] synonym: "dantronum" RELATED INN [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:117-10-2 "CAS Registry Number" xref: KEGG COMPOUND:117-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:117-10-2 "CAS Registry Number" xref: Beilstein:2054727 "Beilstein Registry Number" xref: Gmelin:29905 "Gmelin Registry Number" xref: KEGG COMPOUND:C10312 "KEGG COMPOUND" is_a: CHEBI:37484 [Term] id: CHEBI:3687 name: chrysophanol synonym: "1,8-Dihydroxy-3-methylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "1,8-dihydroxy-3-methyl-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylchrysazin" RELATED [ChemIDplus:] synonym: "Chrysophanic acid" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol" EXACT [KEGG COMPOUND:] synonym: "Chrysophansaeure" RELATED [ChEBI:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1252300 "Beilstein Registry Number" xref: Gmelin:220618 "Gmelin Registry Number" xref: ChemIDplus:481-74-3 "CAS Registry Number" xref: KEGG COMPOUND:481-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C10315 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3682 [Term] id: CHEBI:3688 name: chrysophanol 8-O-beta-D-glucoside synonym: "8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside" RELATED [IUPAC:] synonym: "Chrysophanol 8-O-beta-D-glucoside" EXACT [KEGG COMPOUND:] synonym: "Chrysophanol 8-glucoside" RELATED [KEGG COMPOUND:] synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13241-28-6 "CAS Registry Number" xref: Beilstein:59734 "Beilstein Registry Number" xref: KEGG COMPOUND:C10316 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3687 [Term] id: CHEBI:7635 name: 2-hydroxychrysophanol synonym: "1,2,8-trihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxychrysophanol" EXACT [KEGG COMPOUND:] synonym: "Norobtusifolin" RELATED [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:3395003 "Beilstein Registry Number" xref: ChemIDplus:58322-78-4 "CAS Registry Number" xref: KEGG COMPOUND:58322-78-4 "CAS Registry Number" xref: KEGG COMPOUND:C10379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:3687 [Term] id: CHEBI:37487 name: quinizarin synonym: "1,4-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,4-dihydroxyanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "Chinizarin" RELATED [NIST Chemistry WebBook:] synonym: "quinizarin" EXACT [ChemIDplus:] synonym: "quinizarine" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H" RELATED InChI [ChEBI:] xref: Beilstein:1914036 "Beilstein Registry Number" xref: Gmelin:5759 "Gmelin Registry Number" xref: ChemIDplus:81-64-1 "CAS Registry Number" xref: NIST Chemistry WebBook:81-64-1 "CAS Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:37501 name: anthrarufin synonym: "1,5-Dihydroxyanthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dihydroxy-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,5-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,5-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "anthrarufin" EXACT [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:117-12-4 "CAS Registry Number" xref: NIST Chemistry WebBook:117-12-4 "CAS Registry Number" xref: Gmelin:144152 "Gmelin Registry Number" xref: ChemIDplus:1881718 "Beilstein Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:37502 name: xanthopurpurin synonym: "1,3-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "1,3-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "1,3-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "Purpuroxanthin" RELATED [ChEBI:] synonym: "purpuroxanthine" RELATED [ChEBI:] synonym: "xanthopurpurin" EXACT [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:1979394 "Beilstein Registry Number" xref: ChemIDplus:518-83-2 "CAS Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:37503 name: isoanthraflavin synonym: "2,7-dihydroxy-9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "2,7-dihydroxy-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2,7-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7-dihydroxyanthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O4" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H" RELATED InChI [ChEBI:] xref: Beilstein:2506461 "Beilstein Registry Number" xref: ChemIDplus:572-93-0 "CAS Registry Number" is_a: CHEBI:37484 [Term] id: CHEBI:28649 name: 2-(hydroxymethyl)anthraquinone alt_id: CHEBI:1164 alt_id: CHEBI:19647 synonym: "2-(hydroxymethyl)-9,10-anthraquinone" RELATED [IUPAC:] synonym: "2-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymethylanthraquinone" RELATED [KEGG COMPOUND:] synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17241-59-7 "CAS Registry Number" xref: KEGG COMPOUND:C10354 "KEGG COMPOUND" xref: Beilstein:2120452 "Beilstein Registry Number" is_a: CHEBI:22580 [Term] id: CHEBI:40448 name: 9,10-anthraquinone alt_id: CHEBI:37478 alt_id: CHEBI:40439 synonym: "9,10-Anthracendion" RELATED [ChEBI:] synonym: "9,10-Anthrachinon" RELATED [NIST Chemistry WebBook:] synonym: "9,10-anthracenedione" RELATED [ChemIDplus:] synonym: "9,10-anthraquinone" EXACT [IUPAC:] synonym: "9,10-dioxoanthracene" RELATED [ChemIDplus:] synonym: "Anthrachinon" RELATED [ChEBI:] synonym: "anthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "anthraquinone" RELATED [ChemIDplus:] synonym: "C14H8O2" RELATED FORMULA [ChEBI:] synonym: "O=C1c2ccccc2C(=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H" RELATED InChI [ChEBI:] xref: Gmelin:102870 "Gmelin Registry Number" xref: Beilstein:390030 "Beilstein Registry Number" xref: ChemIDplus:84-65-1 "CAS Registry Number" xref: NIST Chemistry WebBook:84-65-1 "CAS Registry Number" xref: MSDchem:9TA "MSDchem" is_a: CHEBI:22580 [Term] id: CHEBI:9427 name: 2-methylanthraquinone synonym: "2-Methylanthraquinone" EXACT [KEGG COMPOUND:] synonym: "2-methyl-9,10-anthracenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylanthra-9,10-quinone" RELATED [NIST Chemistry WebBook:] synonym: "beta-methylanthraquinone" RELATED [NIST Chemistry WebBook:] synonym: "Tectoquinone" RELATED [KEGG COMPOUND:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3" RELATED InChI [ChEBI:] xref: Gmelin:1607902 "Gmelin Registry Number" xref: Beilstein:2050523 "Beilstein Registry Number" xref: ChemIDplus:84-54-8 "CAS Registry Number" xref: KEGG COMPOUND:84-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:84-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C10405 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:40448 [Term] id: CHEBI:38167 name: physcion synonym: "1,8-Dihydroxy-3-methoxy-6-methylanthraquinone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Physcione" RELATED [ChemIDplus:] synonym: "C16H12O5" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1915778 "Beilstein Registry Number" xref: ChemIDplus:521-61-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:9427 [Term] id: CHEBI:22729 name: benzoquinones is_a: CHEBI:36141 [Term] id: CHEBI:27651 name: 2,6-Dimethoxybenzoquinone alt_id: CHEBI:954 alt_id: CHEBI:19403 is_a: CHEBI:22729 [Term] id: CHEBI:18400 name: 2-hydroxy-1,4-benzoquinone alt_id: CHEBI:14419 alt_id: CHEBI:19592 alt_id: CHEBI:1112 synonym: "2-Hydroxy-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-hydroxy-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxycyclohexa-2,5-diene-1,4-dione" RELATED [ChEBI:] synonym: "hydroxybenzoquinone" RELATED [IntEnz:] synonym: "2-Hydroxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:] synonym: "Hydroxybenzoquinone" RELATED [KEGG COMPOUND:] synonym: "C6H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:2474-72-8 "CAS Registry Number" xref: ChEBI:c0598 "UM-BBD compID" xref: KEGG COMPOUND:C07103 "KEGG COMPOUND" is_a: CHEBI:22729 [Term] id: CHEBI:35796 name: 2-prenyl-1,4-benzoquinone alt_id: CHEBI:26252 alt_id: CHEBI:8398 synonym: "2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Prenylbenzoquinone" RELATED [KEGG COMPOUND:] synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC1=CC(=O)C=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:472129 "Beilstein Registry Number" xref: Beilstein:1863833 "Beilstein Registry Number" xref: KEGG COMPOUND:5594-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C10389 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16509 is_a: CHEBI:22729 [Term] id: CHEBI:39439 name: benzoquinone synonym: "Benzochinon" RELATED [ChEBI:] synonym: "cyclohexadienedione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22729 [Term] id: CHEBI:17253 name: 1,2-benzoquinone alt_id: CHEBI:18863 alt_id: CHEBI:484 alt_id: CHEBI:11139 synonym: "2-benzoquinone" RELATED [ChemIDplus:] synonym: "3,5-cyclohexadiene-1,2-dione" RELATED [NIST Chemistry WebBook:] synonym: "o-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "o-quinone" RELATED [ChemIDplus:] synonym: "cyclohexa-3,5-diene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Benzoquinone" EXACT [KEGG COMPOUND:] synonym: "1,2-benzoquinone" EXACT [IntEnz:] synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=CC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:2038185 "Beilstein Registry Number" xref: Gmelin:26767 "Gmelin Registry Number" xref: ChemIDplus:583-63-1 "CAS Registry Number" xref: NIST Chemistry WebBook:583-63-1 "CAS Registry Number" xref: KEGG COMPOUND:C02351 "KEGG COMPOUND" is_a: CHEBI:39439 [Term] id: CHEBI:16509 name: 1,4-benzoquinone alt_id: CHEBI:49820 alt_id: CHEBI:18927 alt_id: CHEBI:15009 alt_id: CHEBI:12837 alt_id: CHEBI:8730 synonym: "1,4-Benzochinon" RELATED [ChEBI:] synonym: "1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "p-Chinon" RELATED [NIST Chemistry WebBook:] synonym: "benzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "benzoquinone" RELATED [ChemIDplus:] synonym: "cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "p-benzoquinone" RELATED [IntEnz:] synonym: "2,5-Cyclohexadiene-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "p-Benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=CC(=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106-51-4 "CAS Registry Number" xref: Gmelin:2741 "Gmelin Registry Number" xref: Beilstein:773967 "Beilstein Registry Number" xref: ChEBI:c0261 "UM-BBD compID" xref: KEGG COMPOUND:106-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C00472 "KEGG COMPOUND" is_a: CHEBI:39439 [Term] id: CHEBI:36703 name: tetrachloro-1,4-benzoquinone synonym: "2,3,5,6-Tetrachlor-1,4-benzochinon" RELATED [ChEBI:] synonym: "2,3,5,6-tetrachloro-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachloro-p-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorobenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chloranil" RELATED [NIST Chemistry WebBook:] synonym: "chloranil" RELATED [ChemIDplus:] synonym: "tetrachloro-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:] synonym: "tetrachloro-p-benzoquinone" RELATED [ChemIDplus:] synonym: "tetrachlorobenzoquinone" RELATED [ChemIDplus:] synonym: "tetrachloroparabenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11" RELATED InChI [ChEBI:] xref: ChemIDplus:118-75-2 "CAS Registry Number" xref: NIST Chemistry WebBook:118-75-2 "CAS Registry Number" xref: Beilstein:393006 "Beilstein Registry Number" xref: Gmelin:50924 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:42023 name: duroquinone alt_id: CHEBI:42021 alt_id: CHEBI:36789 synonym: "DUROQUINONE" EXACT [MSDchem:] synonym: "2,3,5,6-tetramethyl-1,4-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetramethylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramethyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C)C(=O)C(C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" RELATED InChI [ChEBI:] xref: MSDchem:DQN "MSDchem" xref: Beilstein:1909128 "Beilstein Registry Number" xref: Gmelin:279610 "Gmelin Registry Number" xref: ChemIDplus:527-17-3 "CAS Registry Number" xref: NIST Chemistry WebBook:527-17-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:46691 name: 2,3-dihydroxy-5-methyl-1,4-benzoquinone synonym: "2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O4" RELATED FORMULA [ChEBI:] synonym: "CC1=CC(=O)C(O)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2254950 "Beilstein Registry Number" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:16389 name: ubiquinones alt_id: CHEBI:9852 alt_id: CHEBI:15279 synonym: "Coenzym Q" RELATED [ChEBI:] synonym: "Koenzym Q" RELATED [ChEBI:] synonym: "Ubichinon" RELATED [ChEBI:] synonym: "Ubiquinones" EXACT [ChemIDplus:] synonym: "coenzymes Q" RELATED [ChEBI:] synonym: "CoQ" RELATED [KEGG COMPOUND:] synonym: "Coenzyme Q" RELATED [KEGG COMPOUND:] synonym: "Q" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone" RELATED [KEGG COMPOUND:] synonym: "ubiquinone" RELATED [IntEnz:] synonym: "C14H18O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:1339-63-5 "CAS Registry Number" xref: KEGG COMPOUND:1339-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C00399 "KEGG COMPOUND" is_a: CHEBI:22729 relationship: has_functional_parent CHEBI:46691 [Term] id: CHEBI:46234 name: ubiquinone-1 alt_id: CHEBI:46231 alt_id: CHEBI:39438 synonym: "UBIQUINONE-1" EXACT [MSDchem:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone" RELATED [MSDchem:] synonym: "CoQ1" RELATED [ChemIDplus:] synonym: "coenzyme Q1" RELATED [ChemIDplus:] synonym: "coenzyme Q5" RELATED [ChemIDplus:] synonym: "ubiquinone Q1" RELATED [ChemIDplus:] synonym: "C14H18O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(\\C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3" RELATED InChI [ChEBI:] xref: MSDchem:UQ1 "MSDchem" xref: Beilstein:1883774 "Beilstein Registry Number" xref: ChemIDplus:727-81-1 "CAS Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:46372 name: ubiquinone-2 synonym: "(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "UBIQUINONE-2" EXACT [MSDchem:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "C19H26O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(\\C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+" RELATED InChI [ChEBI:] xref: Beilstein:2059805 "Beilstein Registry Number" xref: ChemIDplus:606-06-4 "CAS Registry Number" xref: MSDchem:UQ2 "MSDchem" is_a: CHEBI:16389 [Term] id: CHEBI:27906 name: ubiquinone-0 alt_id: CHEBI:9853 alt_id: CHEBI:27184 synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methylbenzo-1,4-quinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methylbenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-4,5-dimethoxy-p-quinone" RELATED [ChemIDplus:] synonym: "2-methyl-5,6-dimethoxybenzoquinone" RELATED [NIST Chemistry WebBook:] synonym: "CoQ0" RELATED [ChemIDplus:] synonym: "Q0" RELATED [ChemIDplus:] synonym: "coenzyme Q0" RELATED [ChemIDplus:] synonym: "ubiquinone 0" RELATED [ChemIDplus:] synonym: "Ubiquinone-0" EXACT [KEGG COMPOUND:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C)=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1640422 "Beilstein Registry Number" xref: Gmelin:281282 "Gmelin Registry Number" xref: ChemIDplus:605-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C05251 "KEGG COMPOUND" xref: NIST Chemistry WebBook:605-94-7 "CAS Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:17976 name: ubiquinols alt_id: CHEBI:27182 alt_id: CHEBI:15278 alt_id: CHEBI:9851 synonym: "coenzymes QH2" RELATED [ChEBI:] synonym: "QH(2)" RELATED [ChEBI:] synonym: "reduced ubiquinone" RELATED [ChEBI:] synonym: "ubiquinol" RELATED [IntEnz:] synonym: "CoQH2" RELATED [KEGG COMPOUND:] synonym: "QH2" RELATED [KEGG COMPOUND:] synonym: "Ubiquinol" RELATED [KEGG COMPOUND:] synonym: "C14H20O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C\\C(C)=C\\CC1=C(C)C(O)=C(OC)C(OC)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56275-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C00390 "KEGG COMPOUND" is_a: CHEBI:16389 [Term] id: CHEBI:46331 name: ubiquinone-5 alt_id: CHEBI:46329 alt_id: CHEBI:27183 synonym: "2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE" RELATED [MSDchem:] synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19-pentamethyl-2,6,10,14,18-eicosapentaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ubiquinone 5" RELATED [ChemIDplus:] synonym: "C34H50O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+" RELATED InChI [ChEBI:] xref: MSDchem:UQ5 "MSDchem" xref: Beilstein:2315703 "Beilstein Registry Number" xref: ChemIDplus:4370-61-0 "CAS Registry Number" is_a: CHEBI:16389 [Term] id: CHEBI:18238 name: 3-demethylubiquinone-9 alt_id: CHEBI:1491 alt_id: CHEBI:20002 alt_id: CHEBI:11784 synonym: "2-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Demethylubiquinone-9" EXACT [KEGG COMPOUND:] synonym: "3-demethylubiquinone-9" EXACT [IntEnz:] synonym: "C52H78O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H78O4/c1-39(2)20-12-21-40(3)22-13-23-41(4)24-14-25-42(5)26-15-27-43(6)28-16-29-44(7)30-17-31-45(8)32-18-33-46(9)34-19-35-47(10)36-37-48-38-49(53)51(55)52(56-11)50(48)54/h20,22,24,26,28,30,32,34,36,38,55H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b40-22+,41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03226 "KEGG COMPOUND" is_a: CHEBI:16389 [Term] id: CHEBI:27186 name: mitochondrial ubiquinones def: "Naturally occurring lipid-soluble benzoquinones that are involved in electron transport in mitochondria. The polyprenyl chain consists of 6 to 12 isoprenoid units." [] synonym: "mitochondrial ubiquinone" RELATED [ChEBI:] is_a: CHEBI:23354 is_a: CHEBI:35795 is_a: CHEBI:16389 [Term] id: CHEBI:18160 name: ubiquinone-9 alt_id: CHEBI:27185 alt_id: CHEBI:15280 alt_id: CHEBI:9855 synonym: "(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "CoQ9" RELATED [ChemIDplus:] synonym: "coenzyme Q9" RELATED [ChemIDplus:] synonym: "ubiquinone-9" EXACT [IntEnz:] synonym: "Ubiquinone-45" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone-9" EXACT [KEGG COMPOUND:] synonym: "C54H82O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+" RELATED InChI [ChEBI:] xref: ChemIDplus:1900081 "Beilstein Registry Number" xref: ChemIDplus:303-97-9 "CAS Registry Number" xref: KEGG COMPOUND:303-97-9 "CAS Registry Number" xref: KEGG COMPOUND:C01967 "KEGG COMPOUND" is_a: CHEBI:22586 is_a: CHEBI:27186 [Term] id: CHEBI:46245 name: ubiquinone-10 alt_id: CHEBI:46241 alt_id: CHEBI:9854 synonym: "UBIQUINONE-10" EXACT [MSDchem:] synonym: "2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Adelir" RELATED [KEGG DRUG:] synonym: "Q 199" RELATED [ChemIDplus:] synonym: "Ubidecarenone" RELATED [KEGG COMPOUND:] synonym: "Ubiquinone-10" EXACT [KEGG COMPOUND:] synonym: "coenzyme Q10" RELATED [ChemIDplus:] synonym: "ubiquinone 10" RELATED [ChemIDplus:] synonym: "ubiquinone 50" RELATED [ChemIDplus:] synonym: "C59H90O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+" RELATED InChI [ChEBI:] xref: MSDchem:U10 "MSDchem" xref: Beilstein:1900141 "Beilstein Registry Number" xref: ChemIDplus:303-98-0 "CAS Registry Number" xref: KEGG COMPOUND:303-98-0 "CAS Registry Number" xref: KEGG COMPOUND:C11378 "KEGG COMPOUND" xref: KEGG DRUG:D01065 "KEGG DRUG" is_a: CHEBI:22586 is_a: CHEBI:27186 [Term] id: CHEBI:46448 name: ubiquinone-7 synonym: "(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione" RELATED [ChemIDplus:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone" RELATED [ChEBI:] synonym: "2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "CoQ7" RELATED [ChemIDplus:] synonym: "UBIQUINONE-7" EXACT [MSDchem:] synonym: "coenzyme Q7" RELATED [ChemIDplus:] synonym: "ubiquinone 35" RELATED [ChemIDplus:] synonym: "ubiquinone 7" RELATED [ChemIDplus:] synonym: "ubiquinone Q7" RELATED [ChemIDplus:] synonym: "C44H66O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+" RELATED InChI [ChEBI:] xref: ChemIDplus:2406878 "Beilstein Registry Number" xref: ChemIDplus:303-95-7 "CAS Registry Number" xref: MSDchem:UQ7 "MSDchem" is_a: CHEBI:27186 [Term] id: CHEBI:2340 name: docebenone synonym: "2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone" RELATED [ChemIDplus:] synonym: "2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone" RELATED [IUPAC:] synonym: "AA861" RELATED [KEGG COMPOUND:] synonym: "docebenona" RELATED INN [ChEBI:] synonym: "docebenone" RELATED INN [ChEBI:] synonym: "docebenonum" RELATED INN [ChEBI:] synonym: "C21H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:80809-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C01349 "KEGG COMPOUND" xref: KEGG DRUG:D03882 "KEGG DRUG" is_a: CHEBI:35856 relationship: has_functional_parent CHEBI:16509 [Term] id: CHEBI:16852 name: L-dopaquinone alt_id: CHEBI:23887 alt_id: CHEBI:14204 alt_id: CHEBI:4699 synonym: "(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" RELATED [IUBMB:] synonym: "3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-dopaquinone" EXACT [IUBMB:] synonym: "DOPAquinone" RELATED [ChEBI:] synonym: "dopaquinone" RELATED [IntEnz:] synonym: "Dopaquinone" RELATED [KEGG COMPOUND:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4430-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C00822 "KEGG COMPOUND" is_a: CHEBI:36141 [Term] id: CHEBI:46045 name: L-topaquinone residue alt_id: CHEBI:46043 alt_id: CHEBI:21187 synonym: "(S)-2-amino-3-(5-hydroxy-2,5-cyclohexadien-1,4-dion-2-yl)propanoic acid" RELATED [RESID:] synonym: "2',4',5'-topaquinone" RELATED [UniProt:] synonym: "L-2',4',5'-topaquinone" RELATED [RESID:] synonym: "L-2,4,5-TOPAquinone" RELATED [RESID:] synonym: "TPQ" RELATED [COMe:] synonym: "topaquinone" RELATED [IntEnz:] synonym: "C9H7NO4" RELATED FORMULA [ChEBI:] xref: MSDchem:TPQ "MSDchem" xref: RESID:AA0147 "RESID" xref: COMe:BIM000264 "COMe" is_a: CHEBI:36141 is_a: CHEBI:26348 relationship: is_substituent_group_from CHEBI:36076 [Term] id: CHEBI:25099 name: m-quinones is_a: CHEBI:36141 [Term] id: CHEBI:25481 name: naphthoquinones is_a: CHEBI:36141 [Term] id: CHEBI:28160 name: 2-chloro-1,4-naphthoquinone alt_id: CHEBI:1038 alt_id: CHEBI:19498 synonym: "2-chloronaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloronaphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "2-Chloro-1,4-naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "C10H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1010-60-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1010-60-2 "CAS Registry Number" xref: ChemIDplus:1867045 "Beilstein Registry Number" xref: KEGG COMPOUND:1010-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C03753 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:25481 [Term] id: CHEBI:27418 name: 1,4-naphthoquinone alt_id: CHEBI:18938 alt_id: CHEBI:542 synonym: "1,4-dihydro-1,4-diketonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "p-naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthoquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Naphthalenedione" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthoquinone" EXACT [KEGG COMPOUND:] synonym: "C10H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=CC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:130-15-4 "CAS Registry Number" xref: NIST Chemistry WebBook:130-15-4 "CAS Registry Number" xref: Gmelin:240850 "Gmelin Registry Number" xref: Beilstein:878524 "Beilstein Registry Number" xref: KEGG COMPOUND:130-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C02617 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:25481 [Term] id: CHEBI:17136 name: 2,8-dihydroxy-1,4-naphthoquinone alt_id: CHEBI:1402 alt_id: CHEBI:11708 alt_id: CHEBI:19907 synonym: "2,8-dihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "3,5-dihydroxy-1,4-naphthoquinone" RELATED [IntEnz:] synonym: "C10H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2C(=O)C=C(O)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04110 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27418 [Term] id: CHEBI:38592 name: acequinocyl synonym: "2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate" RELATED [ChemIDplus:] synonym: "acequinocyl" EXACT [ChemIDplus:] synonym: "C24H32O4" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2016033 "Beilstein Registry Number" xref: ChemIDplus:57960-19-7 "CAS Registry Number" is_a: CHEBI:38499 relationship: has_functional_parent CHEBI:27418 is_a: CHEBI:22153 [Term] id: CHEBI:8273 name: plumbagin synonym: "2-methyl-5-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-methyl-1,4-naphthoquinone" RELATED [ChEBI:] synonym: "5-hydroxy-2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Plumbagin" EXACT [KEGG COMPOUND:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C2=C(O)C=CC=C2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1870475 "Beilstein Registry Number" xref: ChemIDplus:481-42-5 "CAS Registry Number" xref: KEGG COMPOUND:481-42-5 "CAS Registry Number" xref: Gmelin:959690 "Gmelin Registry Number" xref: KEGG COMPOUND:C10387 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27418 [Term] id: CHEBI:28849 name: Naphthazarin alt_id: CHEBI:7474 alt_id: CHEBI:20521 is_a: CHEBI:25481 [Term] id: CHEBI:15794 name: juglone alt_id: CHEBI:12130 alt_id: CHEBI:2062 alt_id: CHEBI:20574 synonym: "5-hydroxy-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-1,4-naphthoquinone" RELATED [ChemIDplus:] synonym: "5-hydroxy-1,4-naphthoquinone" RELATED [IntEnz:] synonym: "5-Hydroxy-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "Juglone" EXACT [KEGG COMPOUND:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=CC2=C1C(=O)C=CC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" RELATED InChI [ChEBI:] xref: Beilstein:1909764 "Beilstein Registry Number" xref: Gmelin:219094 "Gmelin Registry Number" xref: ChemIDplus:481-39-0 "CAS Registry Number" xref: NIST Chemistry WebBook:481-39-0 "CAS Registry Number" xref: KEGG COMPOUND:481-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03840 "KEGG COMPOUND" is_a: CHEBI:25481 [Term] id: CHEBI:15342 name: acenaphthene-1,2-dione alt_id: CHEBI:22155 alt_id: CHEBI:13702 alt_id: CHEBI:2381 alt_id: CHEBI:40798 synonym: "1,2-acenaphthenedione" RELATED [NIST Chemistry WebBook:] synonym: "1,2-acenaphthenequinone" RELATED [ChemIDplus:] synonym: "1,2-acenaphthylenedione" RELATED [NIST Chemistry WebBook:] synonym: "acenaphthylene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "acenaphthylene-1,2-quinone" RELATED [IUPAC:] synonym: "acenaphthenequinone" RELATED [IntEnz:] synonym: "1,2-Diketoacenaphthene" RELATED [KEGG COMPOUND:] synonym: "Acenaphthenequinone" RELATED [KEGG COMPOUND:] synonym: "Acenaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "acenaphthene-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ACENAPHTHENEQUINONE" RELATED [MSDchem:] synonym: "C12H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(=O)c2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:143091 "Gmelin Registry Number" xref: ChemIDplus:82-86-0 "CAS Registry Number" xref: NIST Chemistry WebBook:82-86-0 "CAS Registry Number" xref: Beilstein:879172 "Beilstein Registry Number" xref: KEGG COMPOUND:82-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C02807 "KEGG COMPOUND" xref: MSDchem:ANQ "MSDchem" is_a: CHEBI:25481 [Term] id: CHEBI:26127 name: phytylnaphthoquinones is_a: CHEBI:25481 [Term] id: CHEBI:15759 name: 2,3-epoxyphylloquinone alt_id: CHEBI:19326 alt_id: CHEBI:11431 alt_id: CHEBI:11432 alt_id: CHEBI:892 synonym: "7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-epoxyphylloquinone" EXACT [IntEnz:] synonym: "2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "2,3-Epoxyphylloquinone" EXACT [KEGG COMPOUND:] synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC12OC1(C)C(=O)C3=C(C=CC=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01303 "KEGG COMPOUND" is_a: CHEBI:26127 [Term] id: CHEBI:28844 name: 2-Hydroxy-vitamin K alt_id: CHEBI:20059 alt_id: CHEBI:1143 is_a: CHEBI:26127 [Term] id: CHEBI:26106 name: phylloquinones is_a: CHEBI:26127 [Term] id: CHEBI:18298 name: 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone alt_id: CHEBI:1534 alt_id: CHEBI:11803 alt_id: CHEBI:20035 synonym: "2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-vitamin K" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" RELATED [IntEnz:] synonym: "C31H48O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1(O)C(C)C(=O)C2=C(C=CC=C2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02785 "KEGG COMPOUND" is_a: CHEBI:26106 [Term] id: CHEBI:18067 name: phylloquinone alt_id: CHEBI:45148 alt_id: CHEBI:14833 alt_id: CHEBI:8181 alt_id: CHEBI:26105 alt_id: CHEBI:11611 synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "PHYLLOQUINONE" EXACT [MSDchem:] synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "Phylloquinone" EXACT [KEGG COMPOUND:] synonym: "Phytonadione" RELATED [KEGG COMPOUND:] synonym: "Vitamin K1" RELATED [KEGG COMPOUND:] synonym: "phylloquinone" EXACT [IntEnz:] synonym: "C31H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:PQN "MSDchem" xref: KEGG COMPOUND:84-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C02059 "KEGG COMPOUND" is_a: CHEBI:28384 is_a: CHEBI:26106 [Term] id: CHEBI:31087 name: 2-phytyl-1,4-naphthoquinone synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26106 [Term] id: CHEBI:27012 name: tocopherolquinone is_a: CHEBI:26127 [Term] id: CHEBI:27016 name: tocotrienolquinone is_a: CHEBI:26127 [Term] id: CHEBI:26254 name: prenylnaphthoquinones is_a: CHEBI:25481 [Term] id: CHEBI:25185 name: menaquinones is_a: CHEBI:26254 [Term] id: CHEBI:16374 name: menaquinone alt_id: CHEBI:14582 alt_id: CHEBI:6749 alt_id: CHEBI:25184 is_a: CHEBI:25185 is_a: CHEBI:28384 [Term] id: CHEBI:44027 name: MENAQUINONE 8 synonym: "[H]C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+" RELATED InChI [ChEBI:] is_a: CHEBI:16374 [Term] id: CHEBI:44245 name: menaquinone-7 synonym: "[H]C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+" RELATED InChI [ChEBI:] is_a: CHEBI:16374 [Term] id: CHEBI:44147 name: MENAQUINONE-9 is_a: CHEBI:16374 [Term] id: CHEBI:28869 name: menadione alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus:] synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus:] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "MENADIONE" EXACT [MSDchem:] synonym: "2-Methyl-1,4-naphthoquinone" RELATED [KEGG COMPOUND:] synonym: "Menadione" EXACT [KEGG COMPOUND:] synonym: "Vitamin K3" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:58-27-5 "CAS Registry Number" xref: NIST Chemistry WebBook:58-27-5 "CAS Registry Number" xref: MSDchem:VK3 "MSDchem" xref: KEGG COMPOUND:58-27-5 "CAS Registry Number" xref: KEGG COMPOUND:C05377 "KEGG COMPOUND" is_a: CHEBI:25481 is_a: CHEBI:28384 [Term] id: CHEBI:44401 name: lawsone alt_id: CHEBI:6395 alt_id: CHEBI:44399 synonym: "2-hydroxy-1,4-naphthalenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxy-1,4-naphthoquinone" RELATED [IUPAC:] synonym: "2-hydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Lawsone" EXACT [KEGG COMPOUND:] synonym: "2-HYDROXYNAPHTHOQUINONE" RELATED [MSDchem:] synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1565260 "Beilstein Registry Number" xref: Gmelin:4828 "Gmelin Registry Number" xref: ChemIDplus:83-72-7 "CAS Registry Number" xref: KEGG COMPOUND:83-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:83-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C10368 "KEGG COMPOUND" xref: MSDchem:NQ "MSDchem" is_a: CHEBI:25481 [Term] id: CHEBI:25622 name: o-quinones is_a: CHEBI:36141 [Term] id: CHEBI:25830 name: p-quinones is_a: CHEBI:36141 [Term] id: CHEBI:26253 name: polyprenylhydroquinones is_a: CHEBI:36141 [Term] id: CHEBI:24233 name: geranylhydroquinone is_a: CHEBI:26253 [Term] id: CHEBI:16323 name: plastoquinol-1 alt_id: CHEBI:8261 alt_id: CHEBI:14844 alt_id: CHEBI:26161 synonym: "2,3-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Plastoquinol-1" EXACT [KEGG COMPOUND:] synonym: "plastoquinol-1" EXACT [IntEnz:] synonym: "C23H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(O)C(C)=C(C)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H36O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15,22-25H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02185 "KEGG COMPOUND" is_a: CHEBI:26253 [Term] id: CHEBI:28433 name: phyllohydroquinone alt_id: CHEBI:10011 alt_id: CHEBI:27303 synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phytonadiol" RELATED [ChemIDplus:] synonym: "vitamin K1 hydroquinone" RELATED [ChemIDplus:] synonym: "Vitamin K hydroquinone" RELATED [KEGG COMPOUND:] synonym: "C31H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3168075 "Beilstein Registry Number" xref: KEGG COMPOUND:572-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C03313 "KEGG COMPOUND" xref: ChemIDplus:572-96-3 "CAS Registry Number" is_a: CHEBI:26253 [Term] id: CHEBI:18158 name: menaquinols alt_id: CHEBI:8783 alt_id: CHEBI:15028 alt_id: CHEBI:26525 is_a: CHEBI:26253 [Term] id: CHEBI:26255 name: polyprenylquinones is_a: CHEBI:36141 [Term] id: CHEBI:35795 name: polyprenylbenzoquinones is_a: CHEBI:26255 [Term] id: CHEBI:28753 name: 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone alt_id: CHEBI:19588 alt_id: CHEBI:1105 is_a: CHEBI:35795 [Term] id: CHEBI:28711 name: 2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone alt_id: CHEBI:1106 alt_id: CHEBI:19589 is_a: CHEBI:35795 [Term] id: CHEBI:27752 name: 2-hexaprenyl-6-methoxy-1,4-benzoquinone alt_id: CHEBI:1108 alt_id: CHEBI:19590 is_a: CHEBI:35795 [Term] id: CHEBI:27688 name: 5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:19728 alt_id: CHEBI:1231 synonym: "2-hydroxy-6-methyl-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05815 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:28636 name: 3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:1232 alt_id: CHEBI:19729 synonym: "2-methyl-5-methoxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C48H72O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05814 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:28423 name: 6-methoxy-2-octaprenyl-1,4-benzoquinone alt_id: CHEBI:19730 alt_id: CHEBI:1234 synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Octaprenyl-6-methoxy-1,4-benzoquinone" RELATED [KEGG COMPOUND:] synonym: "C47H70O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05813 "KEGG COMPOUND" is_a: CHEBI:35795 [Term] id: CHEBI:28615 name: geranylbenzoquinone alt_id: CHEBI:5333 alt_id: CHEBI:24225 is_a: CHEBI:35795 [Term] id: CHEBI:26163 name: plastoquinones is_a: CHEBI:35795 [Term] id: CHEBI:28377 name: Plastoquinone-9 alt_id: CHEBI:26162 alt_id: CHEBI:8263 is_a: CHEBI:26163 [Term] id: CHEBI:27015 name: tocoquinones is_a: CHEBI:35795 [Term] id: CHEBI:27014 name: tocoquinone-10 is_a: CHEBI:27015 [Term] id: CHEBI:32212 name: tetrangulol synonym: "1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1,8-dihydroxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrangulol" EXACT [KEGG COMPOUND:] synonym: "C19H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2157415 "Beilstein Registry Number" xref: ChemIDplus:7414-92-8 "CAS Registry Number" xref: KEGG COMPOUND:7414-92-8 "CAS Registry Number" xref: KEGG COMPOUND:C12397 "KEGG COMPOUND" is_a: CHEBI:36141 [Term] id: CHEBI:31063 name: 19-hydroxytetrangulol synonym: "1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1,8-dihydroxy-3-(hydroxymethyl)tetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxytetrangulol" EXACT [KEGG COMPOUND:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12399 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 [Term] id: CHEBI:31145 name: 8-O-methyltetrangulol synonym: "1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-O-Methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "C20H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12398 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 [Term] id: CHEBI:31062 name: 19-hydroxy-8-O-methyltetrangulol synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione" RELATED [IUPAC:] synonym: "1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "19-Hydroxy-8-O-methyltetrangulol" EXACT [KEGG COMPOUND:] synonym: "C20H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12400 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32212 [Term] id: CHEBI:29256 name: thiols alt_id: CHEBI:26969 alt_id: CHEBI:9556 alt_id: CHEBI:13696 def: "A thiol is a compound having the structure RSH (where R is not H). Thiols are also known by the term 'mercaptans' (abandoned by IUPAC)." [] synonym: "Merkaptan" RELATED [ChEBI:] synonym: "RSH" RELATED [IUPAC:] synonym: "mercaptans" RELATED [ChEBI:] synonym: "thiols" EXACT IUPAC_NAME [IUPAC:] synonym: "thiols" EXACT [ChEBI:] synonym: "Mercaptan" RELATED [KEGG COMPOUND:] synonym: "Thiol" RELATED [KEGG COMPOUND:] synonym: "a thiol" RELATED [IntEnz:] synonym: "[H]S[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00145 "KEGG COMPOUND" is_a: CHEBI:33244 [Term] id: CHEBI:29917 name: thiol group alt_id: CHEBI:26821 alt_id: CHEBI:29916 synonym: "HS-" RELATED [IUPAC:] synonym: "Mercaptogruppe" RELATED [ChEBI:] synonym: "Merkaptogruppe" RELATED [ChEBI:] synonym: "Sulfhydrylgruppe" RELATED [ChEBI:] synonym: "Thiolgruppe" RELATED [ChEBI:] synonym: "mercapto group" RELATED [ChEBI:] synonym: "sulphydryl group" RELATED [ChEBI:] synonym: "sulfhydryl group" RELATED [ChEBI:] synonym: "-SH" RELATED [IUPAC:] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_part_of CHEBI:29256 relationship: is_substituent_group_from CHEBI:16136 [Term] id: CHEBI:38933 name: 3-aminopropane-1-thiol synonym: "3-amino-1-propanethiol" RELATED [ChemIDplus:] synonym: "3-aminopropane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminopropanethiol" RELATED [ChemIDplus:] synonym: "3-mercaptopropylamine" RELATED [ChemIDplus:] synonym: "homocysteamine" RELATED [ChemIDplus:] synonym: "C3H9NS" RELATED FORMULA [ChEBI:] synonym: "NCCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1731100 "Beilstein Registry Number" xref: Gmelin:323420 "Gmelin Registry Number" xref: ChemIDplus:462-47-5 "CAS Registry Number" is_a: CHEBI:29256 [Term] id: CHEBI:48498 name: thiophenol synonym: "Phenylthiol" RELATED [ChemIDplus:] synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptobenzene" RELATED [ChemIDplus:] synonym: "phenyl mercaptan" RELATED [ChemIDplus:] synonym: "C6H6S" RELATED FORMULA [ChEBI:] synonym: "Sc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-98-5 "CAS Registry Number" xref: Beilstein:506523 "Beilstein Registry Number" is_a: CHEBI:29256 [Term] id: CHEBI:2208 name: purine-6-thiol synonym: "1,7-Dihydro-6H-purine-6-thione" RELATED [ChemIDplus:] synonym: "3H-Purine-6-thiol" RELATED [ChemIDplus:] synonym: "6-MP" RELATED [ChemIDplus:] synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:] synonym: "7H-purine-6-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "SC1=NC=NC2=C1NC=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:50-44-2 "CAS Registry Number" xref: KEGG COMPOUND:50-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C02380 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17258 is_a: CHEBI:29256 [Term] id: CHEBI:47908 name: alkanethiols alt_id: CHEBI:22328 alt_id: CHEBI:2585 alt_id: CHEBI:13812 def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." [] synonym: "alkyl thiols" RELATED [ChEBI:] synonym: "Alkyl thiol" RELATED [KEGG COMPOUND:] synonym: "alkyl thiol" RELATED [IntEnz:] synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00812 "KEGG COMPOUND" is_a: CHEBI:29256 [Term] id: CHEBI:46599 name: (2S)-2-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}propane-1-thiol is_a: CHEBI:38338 is_a: CHEBI:47908 [Term] id: CHEBI:41218 name: mercaptoethanol alt_id: CHEBI:41215 alt_id: CHEBI:6766 synonym: "BETA-MERCAPTOETHANOL" RELATED [MSDchem:] synonym: "2-Mercaptoethanol" RELATED [KEGG COMPOUND:] synonym: "2-sulfanylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-mercaptoethanol" RELATED [ChEBI:] synonym: "Mercaptoethanol" EXACT [KEGG COMPOUND:] synonym: "Thioglycol" RELATED [KEGG COMPOUND:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: MSDchem:BME "MSDchem" xref: Gmelin:1368 "Gmelin Registry Number" xref: ChemIDplus:60-24-2 "CAS Registry Number" xref: KEGG COMPOUND:60-24-2 "CAS Registry Number" xref: NIST Chemistry WebBook:60-24-2 "CAS Registry Number" xref: Beilstein:773648 "Beilstein Registry Number" xref: KEGG COMPOUND:C00928 "KEGG COMPOUND" is_a: CHEBI:15734 is_a: CHEBI:47908 [Term] id: CHEBI:16007 name: methanethiol alt_id: CHEBI:14586 alt_id: CHEBI:25225 alt_id: CHEBI:6814 synonym: "Methanethiol" EXACT [KEGG COMPOUND:] synonym: "Methylmercaptan" RELATED [KEGG COMPOUND:] synonym: "CH4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4S/c1-2/h2H,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0238 "UM-BBD compID" xref: KEGG COMPOUND:74-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C00409 "KEGG COMPOUND" is_a: CHEBI:47908 [Term] id: CHEBI:48563 name: methylsulfanyl group synonym: "CH3-S-" RELATED [IUPAC:] synonym: "methylsulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methylthio" RELATED [IUPAC:] synonym: "methylthio group" RELATED [ChEBI:] synonym: "CH3S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16007 is_a: CHEBI:33456 relationship: is_part_of CHEBI:9566 [Term] id: CHEBI:8473 name: propane-1-thiol synonym: "1-Mercaptopropane" RELATED [ChemIDplus:] synonym: "1-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "1-Propylmercaptan" RELATED [ChemIDplus:] synonym: "Propane-1-thiol" EXACT [KEGG COMPOUND:] synonym: "Propanethiol" RELATED [KEGG COMPOUND:] synonym: "Propyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "Propylthiol" RELATED [ChemIDplus:] synonym: "Thiopropyl alcohol" RELATED [ChemIDplus:] synonym: "n-Propyl mercaptan" RELATED [ChemIDplus:] synonym: "n-Propylmercaptan" RELATED [ChemIDplus:] synonym: "n-Propylthiol" RELATED [ChemIDplus:] synonym: "n-Thiopropyl alcohol" RELATED [ChemIDplus:] synonym: "propane-1-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:107-03-9 "CAS Registry Number" xref: KEGG COMPOUND:107-03-9 "CAS Registry Number" xref: Beilstein:1696860 "Beilstein Registry Number" xref: KEGG COMPOUND:C08390 "KEGG COMPOUND" is_a: CHEBI:47908 [Term] id: CHEBI:8474 name: propane-2-thiol synonym: "1-Methylethanethiol" RELATED [ChemIDplus:] synonym: "2-Mercaptopropane" RELATED [ChemIDplus:] synonym: "2-Propanethiol" RELATED [ChemIDplus:] synonym: "2-Propanethiol" RELATED [KEGG COMPOUND:] synonym: "2-Propylmercaptan" RELATED [ChemIDplus:] synonym: "Isopropanethiol" RELATED [ChemIDplus:] synonym: "Isopropyl mercaptan" RELATED [ChemIDplus:] synonym: "Isopropyl mercaptan" RELATED [KEGG COMPOUND:] synonym: "Isopropylmercaptan" RELATED [ChemIDplus:] synonym: "Isopropylthiol" RELATED [ChemIDplus:] synonym: "Propane-2-thiol" EXACT [KEGG COMPOUND:] synonym: "propane-2-thiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:605260 "Beilstein Registry Number" xref: ChemIDplus:75-33-2 "CAS Registry Number" xref: KEGG COMPOUND:75-33-2 "CAS Registry Number" xref: KEGG COMPOUND:C08391 "KEGG COMPOUND" is_a: CHEBI:47908 [Term] id: CHEBI:38625 name: 2-(ethylsulfanyl)ethanethiol synonym: "2-(ethylsulfanyl)ethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylthio)ethanethiol" RELATED [ChemIDplus:] synonym: "2-ethylthioethanethiol" RELATED [ChemIDplus:] synonym: "C4H10S2" RELATED FORMULA [ChEBI:] synonym: "CCSCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1731374 "Beilstein Registry Number" xref: ChemIDplus:26750-44-7 "CAS Registry Number" is_a: CHEBI:47908 is_a: CHEBI:22327 [Term] id: CHEBI:38829 name: (ethylsulfanyl)methanethiol synonym: "(ethylsulfanyl)methanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "formaldehyde ethyl dithiohemiacetal" RELATED [ChEBI:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] synonym: "CCSCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1731145 "Beilstein Registry Number" is_a: CHEBI:22327 is_a: CHEBI:47908 [Term] id: CHEBI:3380 name: captopril synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" RELATED [ChemIDplus:] synonym: "Acepress" RELATED BRAND_NAME [DrugBank:] synonym: "Apopril" RELATED BRAND_NAME [DrugBank:] synonym: "Capoten" RELATED BRAND_NAME [DrugBank:] synonym: "Captolane" RELATED BRAND_NAME [DrugBank:] synonym: "Captopryl" RELATED [DrugBank:] synonym: "Captoril" RELATED BRAND_NAME [DrugBank:] synonym: "Cesplon" RELATED BRAND_NAME [DrugBank:] synonym: "Dilabar" RELATED BRAND_NAME [DrugBank:] synonym: "Garranil" RELATED BRAND_NAME [DrugBank:] synonym: "Hypertil" RELATED BRAND_NAME [DrugBank:] synonym: "L-Captopril" RELATED [DrugBank:] synonym: "Lopirin" RELATED BRAND_NAME [DrugBank:] synonym: "Tenosbon" RELATED BRAND_NAME [DrugBank:] synonym: "Tensobon" RELATED BRAND_NAME [DrugBank:] synonym: "Tensoprel" RELATED BRAND_NAME [DrugBank:] synonym: "captopril" RELATED INN [ChemIDplus:] synonym: "captoprilum" RELATED INN [ChemIDplus:] synonym: "C9H15NO3S" RELATED FORMULA [KEGG DRUG:] synonym: "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:477887 "Beilstein Registry Number" xref: ChemIDplus:62571-86-2 "CAS Registry Number" xref: KEGG DRUG:62571-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:62571-86-2 "CAS Registry Number" xref: KEGG DRUG:D00251 "KEGG DRUG" xref: DrugBank:DB01197 "DrugBank" xref: Patent:US4046889 "Patent" xref: Patent:US4105776 "Patent" is_a: CHEBI:35457 is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46766 is_a: CHEBI:47908 is_a: CHEBI:35674 [Term] id: CHEBI:23853 name: dithiols is_a: CHEBI:29256 [Term] id: CHEBI:34363 name: biphenyl-4,4'-dithiol synonym: "(1,1'-biphenyl)-4,4'-dithiol" RELATED [ChemIDplus:] synonym: "4,4'-Biphenyldithiol" RELATED [KEGG COMPOUND:] synonym: "4,4'-Dimercaptobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-Thiobiphenyl" RELATED [KEGG COMPOUND:] synonym: "[1,1'-biphenyl]-4,4'-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Sc1ccc(cc1)-c2ccc(S)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:6954-27-4 "CAS Registry Number" xref: KEGG COMPOUND:C14569 "KEGG COMPOUND" is_a: CHEBI:23853 is_a: CHEBI:22888 [Term] id: CHEBI:32670 name: iminodimethanethiol synonym: "HS-CH2-NH-CH2-SH" RELATED [ChEBI:] synonym: "di(thiomethyl)amine" RELATED [ChEBI:] synonym: "iminodimethanethiol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7NS2" RELATED FORMULA [ChEBI:] synonym: "SCNCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2" RELATED InChI [ChEBI:] is_a: CHEBI:23853 [Term] id: CHEBI:888 name: 2,3-disulfanylpropane-1-sulfonic acid synonym: "(+-)-2,3-dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-Dimercapto-1-propanesulfonic acid" RELATED [ChemIDplus:] synonym: "2,3-Dimercaptopropan-1-sulfonsaeure" RELATED [ChemIDplus:] synonym: "2,3-Dimercaptopropane-1-sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-disulfanylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-2,3-Dimercaptopropane-1-sulfonic acid" RELATED [ChemIDplus:] synonym: "DMPS" RELATED [KEGG COMPOUND:] synonym: "C3H8O3S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)CC(S)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1763751 "Beilstein Registry Number" xref: ChemIDplus:74-61-3 "CAS Registry Number" xref: KEGG COMPOUND:74-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C10922 "KEGG COMPOUND" is_a: CHEBI:47901 is_a: CHEBI:23853 [Term] id: CHEBI:44864 name: propane-1,3-dithiol synonym: "1,3-PROPANEDITHIOL" RELATED [MSDchem:] synonym: "1,3-dimercaptopropane" RELATED [ChemIDplus:] synonym: "1,3-propanedimercaptan" RELATED [ChemIDplus:] synonym: "dithiotrimethyleneglycol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,3-dithiol" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylene dimercaptan" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenedithioglycol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenedithiol" RELATED [NIST Chemistry WebBook:] synonym: "C3H8S2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1071197 "Beilstein Registry Number" xref: NIST Chemistry WebBook:109-80-8 "CAS Registry Number" xref: MSDchem:PDT "MSDchem" is_a: CHEBI:23853 [Term] id: CHEBI:33822 name: organic hydroxy compounds def: "Hydroxy compounds are compounds having one or more hydroxy groups attached to carbon atoms." [] synonym: "hydroxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33244 is_a: CHEBI:24651 [Term] id: CHEBI:30879 name: alcohols alt_id: CHEBI:22288 alt_id: CHEBI:2553 alt_id: CHEBI:13804 def: "An alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom." [] synonym: "alcohols" EXACT IUPAC_NAME [IUPAC:] synonym: "Alcohol" RELATED [KEGG COMPOUND:] synonym: "alcohol" RELATED [IntEnz:] synonym: "CHOR3" RELATED FORMULA [ChEBI:] synonym: "HOR" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC([*])([*])[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00069 "KEGG COMPOUND" is_a: CHEBI:33822 [Term] id: CHEBI:5653 name: hemiacetals def: "Compounds with the general structure RR'C(OH)OR'' (R'' =/= H)." [] synonym: "Hemiacetal" RELATED [KEGG COMPOUND:] synonym: "hemiacetals" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2R2" RELATED FORMULA [KEGG COMPOUND:] is_a: CHEBI:30879 [Term] id: CHEBI:38131 name: lactols def: "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues." [] synonym: "lactol" RELATED [IUPAC:] synonym: "lactols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5653 [Term] id: CHEBI:26 name: (+)-iridodial lactol synonym: "(+)-Iridodial" RELATED [KEGG COMPOUND:] synonym: "(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1239016 "Beilstein Registry Number" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C09804 "KEGG COMPOUND" is_a: CHEBI:38131 [Term] id: CHEBI:2317 name: 8-epiiridodial lactol synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38131 [Term] id: CHEBI:48837 name: cycloalkenylalkanols def: "A cycloalkenylalkanol is an alkanol substituted with a cycloalkenyl group." [] synonym: "cycloalkenylalkanol" RELATED [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:48836 name: cyclohexenylalkanols def: "A cyclohexenylalkanol is an alkanol substituted with a cyclohexenyl group." [] synonym: "Cyclohexenylalkanol compounds" RELATED [Patent:] synonym: "cyclohexenylalkanol" RELATED [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48837 [Term] id: CHEBI:48699 name: 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol synonym: "2-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 is_a: CHEBI:48318 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48885 name: campholenic cyclohexenyl group synonym: "(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl" RELATED [ChEBI:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H21" RELATED FORMULA [ChEBI:] is_a: CHEBI:48886 relationship: is_part_of CHEBI:48699 relationship: is_part_of CHEBI:48696 relationship: is_part_of CHEBI:48692 relationship: is_part_of CHEBI:48693 relationship: is_part_of CHEBI:48682 relationship: is_part_of CHEBI:48685 [Term] id: CHEBI:48696 name: 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol synonym: "2-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol" RELATED [Patent:] synonym: "2-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H28O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:26878 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48692 name: [4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol synonym: "[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC(CO)CC2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:15734 is_a: CHEBI:48318 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48693 name: [3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol synonym: "[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol" RELATED [Patent:] synonym: "[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H24O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCCC(CO)C2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48318 is_a: CHEBI:15734 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48682 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol synonym: "1-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC(=CC1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48318 is_a: CHEBI:35681 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48685 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol synonym: "1-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol" RELATED [Patent:] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26O" RELATED FORMULA [ChEBI:] synonym: "CC(O)C1CCC=C(C1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:48318 is_a: CHEBI:35681 is_a: CHEBI:48836 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:22478 name: amino alcohols synonym: "amino alcohol" RELATED [ChEBI:] is_a: CHEBI:30879 is_a: CHEBI:50047 [Term] id: CHEBI:19030 name: 1-aminopropan-2-ol is_a: CHEBI:22478 [Term] id: CHEBI:15675 name: (2R)-1-aminopropan-2-ol alt_id: CHEBI:303 alt_id: CHEBI:18642 alt_id: CHEBI:10963 synonym: "(2R)-1-aminopropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-1-Amino-2-propanol" RELATED [KEGG COMPOUND:] synonym: "(R)-1-Aminopropan-2-ol" RELATED [KEGG COMPOUND:] synonym: "(R)-1-amino-2-propanol" RELATED [ChEBI:] synonym: "(R)-1-aminopropan-2-ol" RELATED [ChEBI:] synonym: "(2R)-1-aminopropan-2-ol" EXACT [IntEnz:] synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:35320-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C03194 "KEGG COMPOUND" is_a: CHEBI:19030 [Term] id: CHEBI:22501 name: aminodiols is_a: CHEBI:22478 [Term] id: CHEBI:991 name: 2-amino-2-methylpropane-1,3-diol synonym: "1,1-di(hydroxymethyl)ethylamine" RELATED [ChemIDplus:] synonym: "2-Amino-2-methyl-1,3-propandiol" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-methyl-1,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "2-amino-2-methylpropane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "AMPD" RELATED [ChemIDplus:] synonym: "Aminomethyl propanediol" RELATED [KEGG COMPOUND:] synonym: "isobutandiol-2-amine" RELATED [ChemIDplus:] synonym: "pentaerythritol dichlorohydrin" RELATED [ChemIDplus:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:115-69-5 "CAS Registry Number" xref: KEGG COMPOUND:115-69-5 "CAS Registry Number" xref: NIST Chemistry WebBook:115-69-5 "CAS Registry Number" xref: Gmelin:2583 "Gmelin Registry Number" xref: Beilstein:635708 "Beilstein Registry Number" xref: KEGG COMPOUND:C11260 "KEGG COMPOUND" is_a: CHEBI:22501 [Term] id: CHEBI:23981 name: ethanolamines synonym: "ethanolamine" RELATED [ChEBI:] is_a: CHEBI:22478 [Term] id: CHEBI:29081 name: synephrine alt_id: CHEBI:570 alt_id: CHEBI:18964 alt_id: CHEBI:11190 synonym: "(+-)-synephrine" RELATED [IntEnz:] synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-hydroxyphenyl)-2-methylaminoethanol" RELATED [ChemIDplus:] synonym: "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol" RELATED [ChemIDplus:] synonym: "Oxedrine" RELATED [ChemIDplus:] synonym: "Sympatol" RELATED [ChemIDplus:] synonym: "Synephrine" EXACT [ChemIDplus:] synonym: "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" RELATED [IntEnz:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNCC(O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1103010 "Beilstein Registry Number" xref: ChemIDplus:94-07-5 "CAS Registry Number" xref: KEGG COMPOUND:C04548 "KEGG COMPOUND" is_a: CHEBI:23981 [Term] id: CHEBI:119 name: D-synephrine synonym: "(-)-Sympatol" RELATED [KEGG COMPOUND:] synonym: "(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "(-)-Oxedrine" RELATED [ChemIDplus:] synonym: "(-)-Synephrine" RELATED [ChemIDplus:] synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "D(-)-Synephrine" RELATED [ChemIDplus:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3198818 "Beilstein Registry Number" xref: ChemIDplus:614-35-7 "CAS Registry Number" xref: Beilstein:6891385 "Beilstein Registry Number" xref: KEGG COMPOUND:C01869 "KEGG COMPOUND" is_a: CHEBI:29081 [Term] id: CHEBI:33016 name: L-synephrine synonym: "(+)-p-Synephrine" RELATED [ChemIDplus:] synonym: "(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" RELATED [ChemIDplus:] synonym: "(+)-Synephrine" RELATED [ChemIDplus:] synonym: "(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H13NO2" RELATED FORMULA [ChEBI:] synonym: "CNC[C@@H](O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3198817 "Beilstein Registry Number" xref: ChemIDplus:532-80-9 "CAS Registry Number" xref: Beilstein:6055501 "Beilstein Registry Number" is_a: CHEBI:29081 [Term] id: CHEBI:28123 name: diethanolamine alt_id: CHEBI:23706 alt_id: CHEBI:4519 synonym: "2,2'-iminodiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "H2dea" RELATED [IUPAC:] synonym: "diethanolamine" EXACT [IUPAC:] synonym: "Diethanolamine" EXACT [KEGG COMPOUND:] synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" RELATED InChI [ChEBI:] xref: ChEBI:c0589 "UM-BBD compID" xref: KEGG COMPOUND:111-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C06772 "KEGG COMPOUND" is_a: CHEBI:23981 [Term] id: CHEBI:16000 name: ethanolamine alt_id: CHEBI:42323 alt_id: CHEBI:4880 alt_id: CHEBI:14223 alt_id: CHEBI:23979 synonym: "1-amino-2-hydroxyethane" RELATED [ChemIDplus:] synonym: "2-amino-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-aminoethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-ethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethylamine" RELATED [NIST Chemistry WebBook:] synonym: "Hea" RELATED [IUPAC:] synonym: "colamine" RELATED [ChemIDplus:] synonym: "glycinol" RELATED [ChemIDplus:] synonym: "monoethanolamine" RELATED [ChemIDplus:] synonym: "2-Hydroxyethylamine" RELATED [KEGG COMPOUND:] synonym: "Aminoethanol" RELATED [KEGG COMPOUND:] synonym: "Ethanolamine" EXACT [KEGG COMPOUND:] synonym: "C2H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:141-43-5 "CAS Registry Number" xref: Gmelin:1650 "Gmelin Registry Number" xref: Beilstein:505944 "Beilstein Registry Number" xref: MSDchem:ETA "MSDchem" xref: KEGG COMPOUND:141-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C00189 "KEGG COMPOUND" xref: ChemIDplus:141-43-5 "CAS Registry Number" xref: UM-BBD:c0594 "UM-BBD compID" is_a: CHEBI:23981 [Term] id: CHEBI:21485 name: N-(long-chain-acyl)ethanolamines is_a: CHEBI:23981 [Term] id: CHEBI:21763 name: N-methylethanolamine is_a: CHEBI:23981 [Term] id: CHEBI:25990 name: phenylethanolamines is_a: CHEBI:23981 [Term] id: CHEBI:16913 name: N-methylphenylethanolamine alt_id: CHEBI:21770 alt_id: CHEBI:7322 alt_id: CHEBI:12523 synonym: "(+-)-Halostachine" RELATED [ChemIDplus:] synonym: "(+-)-alpha-((Methylamino)methyl)benzenemethanol" RELATED [ChemIDplus:] synonym: "2-(methylamino)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyl alcohol, alpha-((methylamino)methyl)-, dl-" RELATED [ChemIDplus:] synonym: "N-Methylphenylethanolamine" EXACT [KEGG COMPOUND:] synonym: "N-methylphenylethanolamine" EXACT [IntEnz:] synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:68579-60-2 "CAS Registry Number" xref: KEGG COMPOUND:68579-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C03711 "KEGG COMPOUND" is_a: CHEBI:25990 [Term] id: CHEBI:16343 name: phenylethanolamine alt_id: CHEBI:8095 alt_id: CHEBI:14781 alt_id: CHEBI:25989 synonym: "2-amino-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-1-phenylethanol" RELATED [KEGG COMPOUND:] synonym: "Phenylethanolamine" EXACT [KEGG COMPOUND:] synonym: "phenylethanolamine" EXACT [IntEnz:] synonym: "2-amino-1-phenylethanol" RELATED [ChEBI:] synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:7568-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C02735 "KEGG COMPOUND" is_a: CHEBI:25990 [Term] id: CHEBI:8093 name: phenylephrine synonym: "(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-" RELATED [ChemIDplus:] synonym: "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-" RELATED [ChemIDplus:] synonym: "Phenylephrine" EXACT [KEGG COMPOUND:] synonym: "R(-)-Phenylephrine" RELATED [ChemIDplus:] synonym: "l-(3-Hydroxyphenyl)-N-methylethanolamine" RELATED [NIST Chemistry WebBook:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC[C@H](O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:59-42-7 "CAS Registry Number" xref: KEGG COMPOUND:59-42-7 "CAS Registry Number" xref: NIST Chemistry WebBook:59-42-7 "CAS Registry Number" xref: KEGG COMPOUND:C07441 "KEGG COMPOUND" is_a: CHEBI:25990 is_a: CHEBI:35569 [Term] id: CHEBI:37936 name: bamethan is_a: CHEBI:25990 is_a: CHEBI:35620 [Term] id: CHEBI:31251 name: bamethan sulfate relationship: has_functional_parent CHEBI:37936 is_a: CHEBI:38016 [Term] id: CHEBI:5708 name: hexocyclium methyl sulfate is_a: CHEBI:25990 is_a: CHEBI:38016 is_a: CHEBI:46849 [Term] id: CHEBI:6792 name: metaproterenol is_a: CHEBI:25990 [Term] id: CHEBI:6793 name: metaproterenol sulfate relationship: has_functional_parent CHEBI:6792 is_a: CHEBI:38016 [Term] id: CHEBI:9449 name: terbutaline is_a: CHEBI:25990 [Term] id: CHEBI:9450 name: terbutaline sulfate relationship: has_functional_parent CHEBI:9449 is_a: CHEBI:38016 [Term] id: CHEBI:15407 name: (-)-ephedrine alt_id: CHEBI:10776 alt_id: CHEBI:18483 alt_id: CHEBI:4801 synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "l-ephedrine" RELATED [ChemIDplus:] synonym: "L(-)-ephedrine" RELATED [ChemIDplus:] synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" RELATED [ChEBI:] synonym: "(-)-Ephedrine" EXACT [KEGG COMPOUND:] synonym: "Ephedrine" RELATED [KEGG COMPOUND:] synonym: "L-Ephedrine" RELATED [KEGG COMPOUND:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:261389 "Gmelin Registry Number" xref: NIST Chemistry WebBook:299-42-3 "CAS Registry Number" xref: ChemIDplus:299-42-3 "CAS Registry Number" xref: KEGG COMPOUND:299-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C01575 "KEGG COMPOUND" is_a: CHEBI:25990 is_a: CHEBI:38605 [Term] id: CHEBI:7954 name: penbutolol is_a: CHEBI:23981 [Term] id: CHEBI:7955 name: penbutolol sulfate relationship: has_functional_parent CHEBI:7954 is_a: CHEBI:35530 is_a: CHEBI:38016 [Term] id: CHEBI:44356 name: N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid alt_id: CHEBI:292 alt_id: CHEBI:44353 def: "A Good's buffer substance, pKa = 7.5 at 20 degreeC." [] synonym: "2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "TES" RELATED [KEGG COMPOUND:] synonym: "tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid" RELATED [ChemIDplus:] synonym: "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" RELATED [MSDchem:] synonym: "C6H15NO6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(CO)(CO)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1957061 "Beilstein Registry Number" xref: ChemIDplus:7365-44-8 "CAS Registry Number" xref: KEGG COMPOUND:7365-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C05353 "KEGG COMPOUND" xref: MSDchem:NES "MSDchem" relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:23981 is_a: CHEBI:37793 is_a: CHEBI:39035 relationship: is_tautomer_of CHEBI:39036 [Term] id: CHEBI:46851 name: N-(2-hydroxyethyl)piperazines is_a: CHEBI:46845 is_a: CHEBI:23981 [Term] id: CHEBI:2401 name: acetophenazine synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetophenazine" EXACT [KEGG COMPOUND:] synonym: "C23H29N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2751-68-0 "CAS Registry Number" xref: KEGG COMPOUND:2751-68-0 "CAS Registry Number" xref: Beilstein:57631 "Beilstein Registry Number" xref: KEGG COMPOUND:C06807 "KEGG COMPOUND" is_a: CHEBI:37930 relationship: is_part_of CHEBI:2402 is_a: CHEBI:38093 is_a: CHEBI:46845 is_a: CHEBI:46851 [Term] id: CHEBI:8028 name: perphenazine synonym: "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol" RELATED [NIST Chemistry WebBook:] synonym: "gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "Chlorpiprazine" RELATED [ChemIDplus:] synonym: "Perfenazine" RELATED [ChemIDplus:] synonym: "Perphenazin" RELATED [ChemIDplus:] synonym: "Perphenazine" EXACT [KEGG COMPOUND:] synonym: "Trilafon" RELATED [ChemIDplus:] synonym: "C21H26ClN3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" RELATED InChI [ChEBI:] xref: Beilstein:54730 "Beilstein Registry Number" xref: ChemIDplus:58-39-9 "CAS Registry Number" xref: KEGG COMPOUND:58-39-9 "CAS Registry Number" xref: NIST Chemistry WebBook:58-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C07427 "KEGG COMPOUND" xref: KEGG DRUG:D00503 "KEGG DRUG" is_a: CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:46845 is_a: CHEBI:46851 [Term] id: CHEBI:46756 name: HEPES is_a: CHEBI:39011 is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:42334 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid alt_id: CHEBI:32949 alt_id: CHEBI:42332 def: "A Good's buffer substance, pKa = 7.55 at 20 degreeC." [] synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" RELATED [ChemIDplus:] synonym: "Hepes" RELATED [ChemIDplus:] synonym: "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" RELATED [MSDchem:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:7365-45-9 "CAS Registry Number" xref: Beilstein:883043 "Beilstein Registry Number" xref: MSDchem:EPE "MSDchem" is_a: CHEBI:46756 relationship: is_tautomer_of CHEBI:46755 relationship: is_conjugate_acid_of CHEBI:46757 is_a: CHEBI:33551 [Term] id: CHEBI:46755 name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate synonym: "2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H" RELATED InChI [ChEBI:] is_a: CHEBI:46756 relationship: is_tautomer_of CHEBI:42334 relationship: is_conjugate_acid_of CHEBI:46757 [Term] id: CHEBI:46757 name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1/fC8H17N2O4S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:46756 relationship: is_conjugate_base_of CHEBI:42334 relationship: is_conjugate_base_of CHEBI:46755 relationship: is_part_of CHEBI:46758 [Term] id: CHEBI:32951 name: HEPPSO synonym: "2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid" RELATED [ChemIDplus:] synonym: "C9H20N2O5S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CC1)CC(O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:68399-78-0 "CAS Registry Number" xref: Beilstein:798996 "Beilstein Registry Number" is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:42298 name: HEPPS alt_id: CHEBI:32950 alt_id: CHEBI:42291 synonym: "3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid" RELATED [ChemIDplus:] synonym: "EPPS" RELATED [ChemIDplus:] synonym: "Hepps" EXACT [ChemIDplus:] synonym: "C9H20N2O4S" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCN(CCCS(O)(=O)=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:16052-06-5 "CAS Registry Number" xref: Gmelin:1787069 "Gmelin Registry Number" xref: ChemIDplus:3957385 "Beilstein Registry Number" xref: MSDchem:EP1 "MSDchem" is_a: CHEBI:46852 is_a: CHEBI:46851 [Term] id: CHEBI:44032 name: indinavir alt_id: CHEBI:44029 alt_id: CHEBI:5898 synonym: "(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide" RELATED [ChemIDplus:] synonym: "(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Indinavir" EXACT [KEGG COMPOUND:] synonym: "C36H47N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1/f/h38-39H" RELATED InChI [ChEBI:] xref: ChemIDplus:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:150378-17-9 "CAS Registry Number" xref: KEGG COMPOUND:C07051 "KEGG COMPOUND" is_a: CHEBI:46851 is_a: CHEBI:46853 is_a: CHEBI:35660 is_a: CHEBI:35779 [Term] id: CHEBI:43176 name: hydroxy group alt_id: CHEBI:43171 alt_id: CHEBI:24706 synonym: "HYDROXY GROUP" EXACT [MSDchem:] synonym: "-OH" RELATED [IUPAC:] synonym: "hydroxy" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyl" RELATED [ChEBI:] synonym: "hydroxyl group" RELATED [ChEBI:] synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] xref: MSDchem:HYD "MSDchem" is_a: CHEBI:33246 relationship: is_part_of CHEBI:44032 relationship: is_part_of CHEBI:24651 [Term] id: CHEBI:5899 name: indinavir sulfate relationship: has_functional_parent CHEBI:44032 is_a: CHEBI:38017 [Term] id: CHEBI:46758 name: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate synonym: "4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate" RELATED [ChemIDplus:] synonym: "C8H17N2NaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1/fC8H17N2O4S.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:75277-39-3 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:46851 is_a: CHEBI:46852 [Term] id: CHEBI:42016 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol is_a: CHEBI:23981 is_a: CHEBI:46910 [Term] id: CHEBI:45039 name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol is_a: CHEBI:46910 is_a: CHEBI:23981 [Term] id: CHEBI:44921 name: 2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino\}ethanol is_a: CHEBI:23981 is_a: CHEBI:46910 [Term] id: CHEBI:47540 name: 3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea is_a: CHEBI:38338 is_a: CHEBI:23981 is_a: CHEBI:47857 is_a: CHEBI:36683 [Term] id: CHEBI:47539 name: 3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea is_a: CHEBI:36683 is_a: CHEBI:47857 is_a: CHEBI:23981 is_a: CHEBI:38338 [Term] id: CHEBI:41749 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:38261 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:23981 [Term] id: CHEBI:41360 name: \{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl\}acetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:38261 is_a: CHEBI:23981 [Term] id: CHEBI:16255 name: L-histidinol alt_id: CHEBI:21326 alt_id: CHEBI:6241 alt_id: CHEBI:13118 synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" RELATED [ChEBI:] synonym: "L-Histidinol" EXACT [KEGG COMPOUND:] synonym: "L-histidinol" EXACT [IntEnz:] synonym: "C6H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CO)CC1=CNC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00860 "KEGG COMPOUND" is_a: CHEBI:24780 is_a: CHEBI:22478 [Term] id: CHEBI:35533 name: propanolamines synonym: "propanolamine" RELATED [ChEBI:] is_a: CHEBI:22478 [Term] id: CHEBI:27373 name: pantothenol alt_id: CHEBI:25849 alt_id: CHEBI:7917 synonym: "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Ilopan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "dexpanthenol" RELATED INN [ChemIDplus:] synonym: "(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" RELATED [KEGG COMPOUND:] synonym: "Bepanthen" RELATED [KEGG COMPOUND:] synonym: "Bepanthene" RELATED [KEGG COMPOUND:] synonym: "Bepantol" RELATED [KEGG COMPOUND:] synonym: "Cozyme" RELATED [KEGG COMPOUND:] synonym: "D(+)-Panthenol" RELATED [KEGG COMPOUND:] synonym: "D(+)-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide" RELATED [KEGG COMPOUND:] synonym: "D-P-A Injection" RELATED [KEGG COMPOUND:] synonym: "D-Panthenol" RELATED [KEGG COMPOUND:] synonym: "Dexpanthenol" RELATED [KEGG COMPOUND:] synonym: "Ilopan" RELATED [KEGG COMPOUND:] synonym: "Motilyn" RELATED [KEGG COMPOUND:] synonym: "N-Pantoyl-propanolamine" RELATED [KEGG COMPOUND:] synonym: "Panadon" RELATED [KEGG COMPOUND:] synonym: "Panthenol" RELATED [KEGG COMPOUND:] synonym: "Panthoderm" RELATED [KEGG COMPOUND:] synonym: "Pantol" RELATED [KEGG COMPOUND:] synonym: "Pantothenol" EXACT [KEGG COMPOUND:] synonym: "Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Provitamin B" RELATED [KEGG COMPOUND:] synonym: "Synapan" RELATED [KEGG COMPOUND:] synonym: "Thenalton" RELATED [KEGG COMPOUND:] synonym: "Zentinic" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenol" RELATED [KEGG COMPOUND:] synonym: "d-Pantothenyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C9H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1724947 "Beilstein Registry Number" xref: Patent:CH227706 "Patent" xref: KEGG DRUG:D00193 "KEGG DRUG" xref: Patent:GB582156 "Patent" xref: Patent:US2413077 "Patent" xref: KEGG COMPOUND:81-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C05944 "KEGG COMPOUND" is_a: CHEBI:22478 is_a: CHEBI:29347 is_a: CHEBI:38323 is_a: CHEBI:50188 [Term] id: CHEBI:46516 name: (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol is_a: CHEBI:38418 is_a: CHEBI:22478 [Term] id: CHEBI:33854 name: aromatic alcohols alt_id: CHEBI:13818 alt_id: CHEBI:22620 alt_id: CHEBI:2831 is_a: CHEBI:30879 [Term] id: CHEBI:669 name: 1-phenylethanol synonym: "(1-Hydroxyethyl)benzene" RELATED [ChemIDplus:] synonym: "1-Phenethyl alcohol" RELATED [ChemIDplus:] synonym: "1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Methylphenyl carbinol" RELATED [KEGG COMPOUND:] synonym: "Styrallyl alcohol" RELATED [ChemIDplus:] synonym: "alpha-Methylbenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1905149 "Beilstein Registry Number" xref: Gmelin:2959 "Gmelin Registry Number" xref: ChemIDplus:98-85-1 "CAS Registry Number" xref: KEGG COMPOUND:98-85-1 "CAS Registry Number" xref: NIST Chemistry WebBook:98-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C07112 "KEGG COMPOUND" is_a: CHEBI:33854 [Term] id: CHEBI:16346 name: (S)-1-phenylethanol alt_id: CHEBI:370 alt_id: CHEBI:18726 alt_id: CHEBI:11025 synonym: "(1S)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-1-Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(S)-1-Phenylethanol" EXACT [KEGG COMPOUND:] synonym: "(S)-1-phenylethanol" EXACT [IntEnz:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1445-91-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1445-91-6 "CAS Registry Number" xref: Beilstein:2039797 "Beilstein Registry Number" xref: Gmelin:26803 "Gmelin Registry Number" xref: KEGG COMPOUND:1445-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C11348 "KEGG COMPOUND" xref: ChEBI:c0266 "UM-BBD compID" is_a: CHEBI:669 relationship: is_enantiomer_of CHEBI:45616 [Term] id: CHEBI:45616 name: (R)-1-phenylethanol alt_id: CHEBI:45839 alt_id: CHEBI:45612 alt_id: CHEBI:35670 synonym: "(1R)-1-PHENYLETHANOL" RELATED [MSDchem:] synonym: "(1R)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-methylbenzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:SS2 "MSDchem" xref: ChemIDplus:1517-69-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1517-69-7 "CAS Registry Number" xref: Beilstein:2039798 "Beilstein Registry Number" xref: Beilstein:3648469 "Beilstein Registry Number" xref: Gmelin:601508 "Gmelin Registry Number" is_a: CHEBI:669 relationship: is_enantiomer_of CHEBI:16346 [Term] id: CHEBI:38713 name: 5-phenylisoxazol-3-ol synonym: "5-Phenyl-3(2H)-isoxazolone" RELATED [ChemIDplus:] synonym: "5-phenyl-1,2-oxazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-phenylisoxazol-3(2H)-one" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cc(on1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:743259 "Beilstein Registry Number" xref: ChemIDplus:939-05-9 "CAS Registry Number" is_a: CHEBI:33854 is_a: CHEBI:46813 [Term] id: CHEBI:38878 name: 1-(4-chlorophenyl)-1H-pyrazol-4-ol synonym: "1-(4-chlorophenyl)-1H-pyrazol-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7ClN2O" RELATED FORMULA [ChEBI:] synonym: "Oc1cnn(c1)-c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H" RELATED InChI [ChEBI:] xref: Beilstein:146695 "Beilstein Registry Number" is_a: CHEBI:33854 is_a: CHEBI:36683 is_a: CHEBI:26410 [Term] id: CHEBI:38966 name: 1-phenyl-1H-1,2,4-triazol-3-ol synonym: "1-phenyl-1H-1,2,4-triazol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChEBI:] synonym: "Oc1ncn(n1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:608488 "Beilstein Registry Number" is_a: CHEBI:33854 relationship: is_tautomer_of CHEBI:38965 relationship: has_parent_hydride CHEBI:38967 [Term] id: CHEBI:49000 name: 2-phenylethanol alt_id: CHEBI:44780 alt_id: CHEBI:8096 synonym: "2-PHENYL-ETHANOL" RELATED [MSDchem:] synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus:] synonym: "2-PEA" RELATED [ChEBI:] synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-PEA" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Phenylethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Benzeneethanol" RELATED [ChemIDplus:] synonym: "Benzylmethanol" RELATED [ChemIDplus:] synonym: "Phenethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Phenylethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI:] xref: MSDchem:PEL "MSDchem" xref: Beilstein:1905732 "Beilstein Registry Number" xref: ChemIDplus:60-12-8 "CAS Registry Number" xref: KEGG COMPOUND:60-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:60-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C05853 "KEGG COMPOUND" is_a: CHEBI:33854 [Term] id: CHEBI:1879 name: 2-(4-hydroxyphenyl)ethanol synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzeneethanol" RELATED [ChemIDplus:] synonym: "4-Hydroxyphenylethanol" RELATED [KEGG COMPOUND:] synonym: "p-Hydroxyphenethyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:501-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06044 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49000 [Term] id: CHEBI:22743 name: benzyl alcohols is_a: CHEBI:33854 [Term] id: CHEBI:17987 name: benzyl alcohol alt_id: CHEBI:3053 alt_id: CHEBI:22742 alt_id: CHEBI:13888 synonym: "(hydroxymethyl)benzene" RELATED [ChemIDplus:] synonym: "alpha-toluenol" RELATED [NIST Chemistry WebBook:] synonym: "Benzylalkohol" RELATED [ChEBI:] synonym: "alcoholum benzylicum" RELATED [ChemIDplus:] synonym: "alcool benzylique" RELATED [ChemIDplus:] synonym: "benzenecarbinol" RELATED [NIST Chemistry WebBook:] synonym: "benzylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "phenylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylmethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "Benzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Hydroxymethylbenzene" RELATED [KEGG COMPOUND:] synonym: "Phenylcarbinol" RELATED [KEGG COMPOUND:] synonym: "Phenylmethanol" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "benzyl alcohol" EXACT [IntEnz:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:100-51-6 "CAS Registry Number" xref: Gmelin:26514 "Gmelin Registry Number" xref: Beilstein:878307 "Beilstein Registry Number" xref: KEGG COMPOUND:100-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C00556 "KEGG COMPOUND" xref: ChemIDplus:100-51-6 "CAS Registry Number" xref: UM-BBD:c0278 "UM-BBD compID" is_a: CHEBI:22743 [Term] id: CHEBI:1895 name: 4-methylbenzyl alcohol synonym: "(4-methylphenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Hydroxymethyl)toluene" RELATED [ChemIDplus:] synonym: "4-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "4-Tolylcarbinol" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxy-p-xylene" RELATED [KEGG COMPOUND:] synonym: "p-Methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "p-Tolyl alcohol" RELATED [ChemIDplus:] synonym: "p-Tolylcarbinol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=C(CO)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:589-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C06757 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17987 [Term] id: CHEBI:24679 name: hydroxybenzyl alcohols is_a: CHEBI:22743 [Term] id: CHEBI:17069 name: 3-hydroxybenzyl alcohol alt_id: CHEBI:11830 alt_id: CHEBI:20066 alt_id: CHEBI:1540 synonym: "3-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxybenzyl alcohol" EXACT [IntEnz:] synonym: "3-Hydroxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1=CC(O)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] xref: ChEBI:c0054 "UM-BBD compID" xref: KEGG COMPOUND:620-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C03351 "KEGG COMPOUND" is_a: CHEBI:24679 [Term] id: CHEBI:16464 name: salicyl alcohol alt_id: CHEBI:26592 alt_id: CHEBI:15059 alt_id: CHEBI:9004 alt_id: CHEBI:974 synonym: "2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Hydroxymethyl)phenol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Salicyl alcohol" EXACT [KEGG COMPOUND:] synonym: "Saligenin" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:90-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C02323 "KEGG COMPOUND" is_a: CHEBI:24679 [Term] id: CHEBI:25281 name: methylbenzyl alcohols is_a: CHEBI:22743 [Term] id: CHEBI:27724 name: 2-Methylbenzyl alcohol alt_id: CHEBI:19690 alt_id: CHEBI:1198 is_a: CHEBI:25281 [Term] id: CHEBI:27995 name: 3-Methylbenzyl alcohol alt_id: CHEBI:1593 alt_id: CHEBI:20123 is_a: CHEBI:25281 [Term] id: CHEBI:25828 name: p-methylbenzyl alcohol is_a: CHEBI:25281 [Term] id: CHEBI:27628 name: p-Cumic alcohol alt_id: CHEBI:10622 alt_id: CHEBI:25823 is_a: CHEBI:22743 [Term] id: CHEBI:18353 name: vanillyl alcohol alt_id: CHEBI:27279 alt_id: CHEBI:1843 alt_id: CHEBI:15303 synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxy-benzenemethanol" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxybenzenemethanol" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxybenzyl alcohol" RELATED [ChEBI:] synonym: "4-Hydroxy-3-methoxy-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxybenzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxybenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Vanillyl alcohol" EXACT [KEGG COMPOUND:] synonym: "vanillyl alcohol" EXACT [IntEnz:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(CO)=CC=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0588 "UM-BBD compID" xref: KEGG COMPOUND:498-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C06317 "KEGG COMPOUND" is_a: CHEBI:22743 [Term] id: CHEBI:48220 name: 2,4-dichlorobenzyl alcohol synonym: "(2,4-dichlorophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dichlorobenzenemethanol" RELATED [ChemIDplus:] synonym: "2,4-dichlorobenzyl alcohol" EXACT [ChemIDplus:] synonym: "Dybenal" RELATED [ChemIDplus:] synonym: "C7H6Cl2O" RELATED FORMULA [ChEBI:] synonym: "OCc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1448652 "Beilstein Registry Number" xref: ChemIDplus:1777-82-8 "CAS Registry Number" xref: Gmelin:603029 "Gmelin Registry Number" is_a: CHEBI:48218 is_a: CHEBI:22743 [Term] id: CHEBI:22640 name: aryl alcohols is_a: CHEBI:30879 [Term] id: CHEBI:23824 name: diols is_a: CHEBI:30879 [Term] id: CHEBI:22625 name: aromatic diols is_a: CHEBI:23824 [Term] id: CHEBI:33570 name: benzenediols alt_id: CHEBI:22705 alt_id: CHEBI:22711 is_a: CHEBI:22625 [Term] id: CHEBI:33572 name: resorcinols is_a: CHEBI:33570 [Term] id: CHEBI:16536 name: orcinol alt_id: CHEBI:14697 alt_id: CHEBI:7780 alt_id: CHEBI:25694 synonym: "5-methylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "orcinol" EXACT [IntEnz:] synonym: "3,5-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "3,5-Toluenediol" RELATED [KEGG COMPOUND:] synonym: "5-Methyl-1,3-benzenediol" RELATED [KEGG COMPOUND:] synonym: "5-Methylresorcinol" RELATED [KEGG COMPOUND:] synonym: "Orcinol" EXACT [KEGG COMPOUND:] synonym: "3,5-dihydroxytoluene" RELATED [ChEBI:] synonym: "3,5-toluenediol" RELATED [ChEBI:] synonym: "5-methyl-1,3-benzenediol" RELATED [ChEBI:] synonym: "5-methylresorcinol" RELATED [ChEBI:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(O)=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:504-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C00727 "KEGG COMPOUND" xref: ChEBI:c0155 "UM-BBD compID" is_a: CHEBI:33572 [Term] id: CHEBI:2120 name: cardol synonym: "5-Pentadecylresorcinol" RELATED [KEGG COMPOUND:] synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cardol" EXACT [KEGG COMPOUND:] synonym: "C21H36O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1982742 "Beilstein Registry Number" xref: ChemIDplus:3158-56-3 "CAS Registry Number" xref: KEGG COMPOUND:3158-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C10809 "KEGG COMPOUND" is_a: CHEBI:33572 [Term] id: CHEBI:3104 name: 5-[(8Z)-pentadec-8-enyl]resorcinol synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol" RELATED [KEGG COMPOUND:] synonym: "Bilobol" RELATED [KEGG COMPOUND:] synonym: "C21H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-" RELATED InChI [ChEBI:] xref: Beilstein:1987389 "Beilstein Registry Number" xref: KEGG COMPOUND:22910-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C10770 "KEGG COMPOUND" is_a: CHEBI:33572 [Term] id: CHEBI:2022 name: 5-(Heptadec-12-enyl)resorcinol is_a: CHEBI:33572 [Term] id: CHEBI:27810 name: resorcinol alt_id: CHEBI:45349 alt_id: CHEBI:26532 alt_id: CHEBI:8812 synonym: "m-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "RESORCINOL" EXACT [MSDchem:] synonym: "1,3-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,3-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Resorcin" RELATED [KEGG COMPOUND:] synonym: "Resorcinol" EXACT [KEGG COMPOUND:] synonym: "m-Hydroquinone" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-46-3 "CAS Registry Number" xref: NIST Chemistry WebBook:108-46-3 "CAS Registry Number" xref: Gmelin:26734 "Gmelin Registry Number" xref: Beilstein:906905 "Beilstein Registry Number" xref: MSDchem:RCO "MSDchem" xref: ChEBI:c0265 "UM-BBD compID" xref: KEGG COMPOUND:108-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C01751 "KEGG COMPOUND" is_a: CHEBI:17701 is_a: CHEBI:33572 [Term] id: CHEBI:17701 name: benzenediol alt_id: CHEBI:13878 alt_id: CHEBI:3027 synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxybenzene" RELATED [ChEBI:] synonym: "benzenediol" EXACT [IntEnz:] synonym: "Benzenediol" EXACT [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:12385-08-9 "CAS Registry Number" xref: KEGG COMPOUND:12385-08-9 "CAS Registry Number" xref: KEGG COMPOUND:C01785 "KEGG COMPOUND" is_a: CHEBI:22625 is_a: CHEBI:33570 [Term] id: CHEBI:18135 name: catechol alt_id: CHEBI:13950 alt_id: CHEBI:3467 alt_id: CHEBI:41441 alt_id: CHEBI:23054 synonym: "o-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "catechol" EXACT [IntEnz:] synonym: "1,2-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Brenzcatechin" RELATED [KEGG COMPOUND:] synonym: "Catechol" EXACT [KEGG COMPOUND:] synonym: "Pyrocatechol" RELATED [KEGG COMPOUND:] synonym: "o-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:120-80-9 "CAS Registry Number" xref: NIST Chemistry WebBook:120-80-9 "CAS Registry Number" xref: Gmelin:2936 "Gmelin Registry Number" xref: Beilstein:471401 "Beilstein Registry Number" xref: KEGG COMPOUND:120-80-9 "CAS Registry Number" xref: KEGG COMPOUND:C00090 "KEGG COMPOUND" xref: MSDchem:CAQ "MSDchem" xref: UM-BBD:c0097 "UM-BBD compID" is_a: CHEBI:17701 is_a: CHEBI:33566 [Term] id: CHEBI:17594 name: hydroquinone alt_id: CHEBI:14416 alt_id: CHEBI:5793 alt_id: CHEBI:24645 synonym: "p-hydroxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "Eldoquin" RELATED [ChemIDplus:] synonym: "benzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "1,4-Dihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "Benzene-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "Hydroquinone" EXACT [KEGG COMPOUND:] synonym: "Quinol" RELATED [KEGG COMPOUND:] synonym: "p-Benzenediol" RELATED [KEGG COMPOUND:] synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:123-31-9 "CAS Registry Number" xref: NIST Chemistry WebBook:123-31-9 "CAS Registry Number" xref: Gmelin:2742 "Gmelin Registry Number" xref: Beilstein:605970 "Beilstein Registry Number" xref: KEGG COMPOUND:123-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C00530 "KEGG COMPOUND" xref: ChEBI:c0091 "UM-BBD compID" is_a: CHEBI:17701 [Term] id: CHEBI:23147 name: chlorohydroquinones is_a: CHEBI:24646 relationship: has_functional_parent CHEBI:17594 is_a: CHEBI:36683 [Term] id: CHEBI:27675 name: chlorohydroquinone alt_id: CHEBI:23146 alt_id: CHEBI:3626 synonym: "1,4-dihydroxyl-2-chlorobenzene" RELATED [UM-BBD:] synonym: "2,5-Dihydroxychlorobenzene" RELATED [ChemIDplus:] synonym: "2-Chloro-1,4-hydroxyquinone" RELATED [ChemIDplus:] synonym: "2-Chlorohydroquinone" RELATED [ChemIDplus:] synonym: "2-chloro-1,4-benzenediol" RELATED [UM-BBD:] synonym: "2-chlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Monochlorohydroquinone" RELATED [ChemIDplus:] synonym: "1,4-Dihydroxyl-2-chlorobenzene" RELATED [KEGG COMPOUND:] synonym: "Chlorohydroquinone" EXACT [KEGG COMPOUND:] synonym: "Chloroquinol" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:615-67-8 "CAS Registry Number" xref: NIST Chemistry WebBook:615-67-8 "CAS Registry Number" xref: ChEBI:c0544 "UM-BBD compID" xref: KEGG COMPOUND:615-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C06601 "KEGG COMPOUND" is_a: CHEBI:23147 [Term] id: CHEBI:23700 name: dichlorohydroquinones is_a: CHEBI:23147 [Term] id: CHEBI:27545 name: 2,5-Dichlorohydroquinone alt_id: CHEBI:932 alt_id: CHEBI:19376 is_a: CHEBI:23700 [Term] id: CHEBI:27633 name: 2,6-Dichlorohydroquinone alt_id: CHEBI:19394 alt_id: CHEBI:944 is_a: CHEBI:23700 [Term] id: CHEBI:17042 name: tetrachlorohydroquinone alt_id: CHEBI:15217 alt_id: CHEBI:9472 alt_id: CHEBI:26891 synonym: "2,3,5,6-tetrachloro-1,4-benzenediol" RELATED [ChemIDplus:] synonym: "2,3,5,6-tetrachlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "TeCH" RELATED [UM-BBD:] synonym: "dihydro-p-chloranil" RELATED [ChemIDplus:] synonym: "tetrachloro-p-benzohydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "tetrachlorohydroquinone" EXACT [IntEnz:] synonym: "2,3,5,6-Tetrachlorohydroquinone" RELATED [KEGG COMPOUND:] synonym: "Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:] synonym: "C6H2Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1876374 "Beilstein Registry Number" xref: Gmelin:279912 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87-87-6 "CAS Registry Number" xref: KEGG COMPOUND:87-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C03434 "KEGG COMPOUND" xref: ChemIDplus:87-87-6 "CAS Registry Number" xref: ChEBI:c0327 "UM-BBD compID" relationship: has_functional_parent CHEBI:36697 is_a: CHEBI:23147 [Term] id: CHEBI:27101 name: trichlorohydroquinones is_a: CHEBI:23147 [Term] id: CHEBI:28263 name: 2,3,6-Trichlorohydroquinone alt_id: CHEBI:867 alt_id: CHEBI:19300 is_a: CHEBI:27101 [Term] id: CHEBI:19390 name: 2,6-dibromohydroquinone synonym: "2,6-dibromobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O2" RELATED FORMULA [UM-BBD:] synonym: "Oc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:3333-25-3 "CAS Registry Number" xref: UM-BBD:c0479 "UM-BBD compID" is_a: CHEBI:22926 relationship: has_functional_parent CHEBI:17594 [Term] id: CHEBI:33566 name: catechols alt_id: CHEBI:18862 alt_id: CHEBI:13628 is_a: CHEBI:33570 [Term] id: CHEBI:4798 name: entacapone synonym: "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide" RELATED [ChemIDplus:] synonym: "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide" RELATED [Patent:] synonym: "Comtan" RELATED BRAND_NAME [DrugBank:] synonym: "Comtess" RELATED [DrugBank:] synonym: "Entacapone" EXACT [KEGG COMPOUND:] synonym: "entacapone" RELATED INN [KEGG DRUG:] synonym: "entacaponum" RELATED INN [ChemIDplus:] synonym: "C14H15N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=O)C(=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O)\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+" RELATED InChI [ChEBI:] xref: ChemIDplus:130929-57-6 "CAS Registry Number" xref: KEGG COMPOUND:130929-57-6 "CAS Registry Number" xref: KEGG COMPOUND:C07943 "KEGG COMPOUND" xref: KEGG DRUG:D00781 "KEGG DRUG" xref: DrugBank:DB00494 "DrugBank" xref: Patent:EP426468 "Patent" xref: Patent:US5135950 "Patent" xref: Patent:WO2005063693 "Patent" is_a: CHEBI:29347 is_a: CHEBI:18379 is_a: CHEBI:33566 is_a: CHEBI:48406 is_a: CHEBI:48407 [Term] id: CHEBI:48380 name: 3-O-ethylentacapone synonym: "(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] synonym: "C16H19N3O5" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(\\C=C(/C#N)C(=O)N(CC)CC)cc(c1O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+" RELATED InChI [ChEBI:] xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:48385 relationship: has_functional_parent CHEBI:4798 [Term] id: CHEBI:48381 name: 3-O-methylentacapone synonym: "(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide" RELATED [Patent:] synonym: "C15H17N3O5" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)C(=O)C(=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O)\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+" RELATED InChI [ChEBI:] xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:48385 relationship: has_functional_parent CHEBI:4798 [Term] id: CHEBI:23138 name: chlorocatechols is_a: CHEBI:33566 is_a: CHEBI:36683 [Term] id: CHEBI:27715 name: 3-chlorocatechol alt_id: CHEBI:1474 alt_id: CHEBI:19986 synonym: "3-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "3-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=CC(Cl)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1936442 "Beilstein Registry Number" xref: ChemIDplus:4018-65-9 "CAS Registry Number" xref: Gmelin:601665 "Gmelin Registry Number" xref: KEGG COMPOUND:4018-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C05618 "KEGG COMPOUND" xref: ChEBI:c0144 "UM-BBD compID" is_a: CHEBI:23138 [Term] id: CHEBI:27772 name: 4-chlorocatechol alt_id: CHEBI:20338 alt_id: CHEBI:1806 synonym: "4-chloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "4-chlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloropyrocatechol" RELATED [ChemIDplus:] synonym: "4-Chlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(Cl)C=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" RELATED InChI [ChEBI:] xref: Beilstein:1907691 "Beilstein Registry Number" xref: ChemIDplus:2138-22-9 "CAS Registry Number" xref: Gmelin:602391 "Gmelin Registry Number" xref: ChEBI:c0296 "UM-BBD compID" xref: KEGG COMPOUND:2138-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C02375 "KEGG COMPOUND" is_a: CHEBI:23138 [Term] id: CHEBI:23699 name: dichlorocatechols is_a: CHEBI:23138 [Term] id: CHEBI:15788 name: 3,5-dichlorocatechol alt_id: CHEBI:19905 alt_id: CHEBI:11707 alt_id: CHEBI:1401 synonym: "3,5-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dichlorocatechol" EXACT [IntEnz:] synonym: "3,5-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(Cl)=CC(Cl)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:13673-92-2 "CAS Registry Number" xref: Beilstein:2209259 "Beilstein Registry Number" xref: Gmelin:936961 "Gmelin Registry Number" xref: ChEBI:c0290 "UM-BBD compID" xref: KEGG COMPOUND:13673-92-2 "CAS Registry Number" xref: KEGG COMPOUND:C02933 "KEGG COMPOUND" is_a: CHEBI:23699 [Term] id: CHEBI:28318 name: 3,6-dichlorocatechol alt_id: CHEBI:1415 alt_id: CHEBI:19916 synonym: "3,6-dichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,6-dichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dichloropyrocatechol" RELATED [UM-BBD:] synonym: "3,6-Dichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(Cl)C=CC(Cl)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:1867514 "Beilstein Registry Number" xref: ChemIDplus:3938-16-7 "CAS Registry Number" xref: KEGG COMPOUND:3938-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C07094 "KEGG COMPOUND" xref: ChEBI:c0590 "UM-BBD compID" is_a: CHEBI:23699 [Term] id: CHEBI:26889 name: tetrachlorocatechol synonym: "3,4,5,6-tetrachlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5,6-tetrachlorocatechol" RELATED [ChemIDplus:] synonym: "tetrachloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "tetrachlorocatechol" EXACT [UM-BBD:] synonym: "tetrachloropyrocatechol" RELATED [ChemIDplus:] synonym: "C6H2Cl4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1198-55-6 "CAS Registry Number" xref: Beilstein:1876366 "Beilstein Registry Number" xref: Gmelin:3937 "Gmelin Registry Number" xref: ChEBI:c0735 "UM-BBD compID" is_a: CHEBI:23138 relationship: has_functional_parent CHEBI:18855 [Term] id: CHEBI:27097 name: trichlorocatechols is_a: CHEBI:23138 [Term] id: CHEBI:32971 name: 3,4,6-trichlorocatechol alt_id: CHEBI:31090 alt_id: CHEBI:19870 synonym: "3,4,6-trichloro-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "3,4,6-trichlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-trichloropyrocatechol" RELATED [ChemIDplus:] synonym: "3,4,6-Trichlorocatechol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(Cl)C=C(Cl)C(Cl)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2261080 "Beilstein Registry Number" xref: ChemIDplus:32139-72-3 "CAS Registry Number" xref: KEGG COMPOUND:32139-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C12831 "KEGG COMPOUND" xref: ChEBI:c0485 "UM-BBD compID" is_a: CHEBI:27097 [Term] id: CHEBI:28288 name: 5-chloro-3-methylcatechol alt_id: CHEBI:2044 alt_id: CHEBI:20559 synonym: "5-chloro-3-methyl-1,2-benzenediol" RELATED [ChemIDplus:] synonym: "5-chloro-3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Chloro-3-methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H7ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)C(O)=CC(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2327399 "Beilstein Registry Number" xref: ChemIDplus:31934-88-0 "CAS Registry Number" xref: KEGG COMPOUND:C03591 "KEGG COMPOUND" is_a: CHEBI:23138 is_a: CHEBI:25289 [Term] id: CHEBI:46745 name: 2,3-dihydroxy-DDT alt_id: CHEBI:19314 alt_id: CHEBI:880 synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy DDT" RELATED [KEGG COMPOUND:] synonym: "C14H9Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H" RELATED InChI [ChEBI:] xref: UM-BBD:c0420 "UM-BBD compID" xref: KEGG COMPOUND:C06650 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16130 is_a: CHEBI:23138 [Term] id: CHEBI:46744 name: DDT-2,3-dihydrodiol synonym: "3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11Cl5O2" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)C(=CC=C1Cl)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:46745 [Term] id: CHEBI:46743 name: (1S,2S)-DDT-2,3-dihydrodiol alt_id: CHEBI:23280 alt_id: CHEBI:10465 synonym: "(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "cis-2,3-Dihydrodiol DDT" RELATED [KEGG COMPOUND:] synonym: "C14H11Cl5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1" RELATED InChI [ChEBI:] xref: UM-BBD:c0419 "UM-BBD compID" xref: KEGG COMPOUND:C06649 "KEGG COMPOUND" is_a: CHEBI:46744 [Term] id: CHEBI:26826 name: dihydroxybenzenesulfonic acids is_a: CHEBI:33566 is_a: CHEBI:33555 [Term] id: CHEBI:27758 name: 3,4-dihydroxybenzenesulfonic acid alt_id: CHEBI:1938 synonym: "3,4-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2099722 "Beilstein Registry Number" xref: ChemIDplus:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:7134-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C06674 "KEGG COMPOUND" is_a: CHEBI:26826 relationship: is_conjugate_acid_of CHEBI:20478 [Term] id: CHEBI:27802 name: 2,3-dihydroxybenzenesulfonic acid alt_id: CHEBI:1666 synonym: "2,3-dihydroxybenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Sulfocatechol" RELATED [KEGG COMPOUND:] synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:3271483 "Beilstein Registry Number" xref: KEGG COMPOUND:C06336 "KEGG COMPOUND" is_a: CHEBI:26826 relationship: is_conjugate_acid_of CHEBI:33565 [Term] id: CHEBI:18887 name: cyclohexa-3,5-diene-1,2-diol synonym: "1,2-dihydrobenzene-1,2-diol" RELATED [ChEBI:] synonym: "cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:3233703 "Beilstein Registry Number" is_a: CHEBI:33566 relationship: has_parent_hydride CHEBI:37610 [Term] id: CHEBI:16190 name: cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:12799 alt_id: CHEBI:23264 alt_id: CHEBI:10457 alt_id: CHEBI:12788 synonym: "cis-1,2-dihydrobenzene-1,2-diol" RELATED [IntEnz:] synonym: "cis-cyclohexa-3,5-diene-1,2-diol" EXACT [IntEnz:] synonym: "rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-Benzeneglycol" RELATED [KEGG COMPOUND:] synonym: "cis-Cyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+" RELATED InChI [ChEBI:] xref: Gmelin:200913 "Gmelin Registry Number" xref: ChemIDplus:17793-95-2 "CAS Registry Number" xref: Beilstein:2205169 "Beilstein Registry Number" xref: UM-BBD:c0143 "UM-BBD compID" xref: KEGG COMPOUND:C04091 "KEGG COMPOUND" is_a: CHEBI:18887 [Term] id: CHEBI:19981 name: (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol synonym: "(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H7ClO2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(Cl)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:7073833 "Beilstein Registry Number" xref: UM-BBD:c0138 "UM-BBD compID" relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:28957 name: 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:1414 alt_id: CHEBI:19915 synonym: "(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" RELATED [IUPAC:] synonym: "rel-(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07093 "KEGG COMPOUND" xref: UM-BBD:c0592 "UM-BBD compID" relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:19869 name: (1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol synonym: "(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,6-trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" RELATED [UM-BBD:] synonym: "C6H5Cl3O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: UM-BBD:c0484 "UM-BBD compID" relationship: has_parent_hydride CHEBI:37610 relationship: has_functional_parent CHEBI:16190 is_a: CHEBI:36683 [Term] id: CHEBI:16740 name: trans-cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:27037 synonym: "rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydrobenzene-1,2-diol" RELATED [IntEnz:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] xref: Gmelin:1866786 "Gmelin Registry Number" xref: Beilstein:3195290 "Beilstein Registry Number" is_a: CHEBI:18887 [Term] id: CHEBI:10702 name: (1R,2R)-cyclohexa-3,5-diene-1,2-diol synonym: "(1R,2R)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-Dihydrobenzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1928465 "Beilstein Registry Number" xref: Beilstein:4658201 "Beilstein Registry Number" xref: KEGG COMPOUND:C04221 "KEGG COMPOUND" is_a: CHEBI:16740 relationship: is_enantiomer_of CHEBI:12855 [Term] id: CHEBI:12855 name: (1S,2S)-cyclohexa-3,5-diene-1,2-diol synonym: "(1S,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2324500 "Beilstein Registry Number" xref: Beilstein:4658202 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:10702 is_a: CHEBI:16740 [Term] id: CHEBI:20016 name: 3-ethylcatechols is_a: CHEBI:33566 [Term] id: CHEBI:16572 name: 3-ethylcatechol alt_id: CHEBI:1500 alt_id: CHEBI:11794 alt_id: CHEBI:20015 synonym: "3-ethylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxyethylbenzene" RELATED [KEGG COMPOUND:] synonym: "3-Ethyl-benzene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "3-Ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "3-ethylcatechol" EXACT [IntEnz:] synonym: "2,3-dihydroxyethylbenzene" RELATED [ChEBI:] synonym: "3-ethyl-benzene-1,2-diol" RELATED [ChEBI:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=CC(O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:933-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C06728 "KEGG COMPOUND" xref: ChEBI:c0274 "UM-BBD compID" is_a: CHEBI:20016 [Term] id: CHEBI:16843 name: cis-1,2-dihydro-3-ethylcatechol alt_id: CHEBI:10456 alt_id: CHEBI:23263 alt_id: CHEBI:12787 synonym: "rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydro-3-ethylcatechol" EXACT [IntEnz:] synonym: "cis-1,2-Dihydro-3-ethylcatechol" EXACT [KEGG COMPOUND:] synonym: "cis-2,3-Dihydroxy-2,3-dihydroethylbenzene" RELATED [KEGG COMPOUND:] synonym: "cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-1,2-dihydro-3-ethylcatechol" EXACT [ChEBI:] synonym: "cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene" RELATED [ChEBI:] synonym: "cis-2,3-dihydroxy-2,3-dihydroethylbenzene" RELATED [ChEBI:] synonym: "C8H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:66008-19-3 "CAS Registry Number" xref: KEGG COMPOUND:C06727 "KEGG COMPOUND" xref: ChEBI:c0273 "UM-BBD compID" is_a: CHEBI:20016 [Term] id: CHEBI:28708 name: 3-Isopropylcatechol alt_id: CHEBI:20093 alt_id: CHEBI:1564 is_a: CHEBI:33566 [Term] id: CHEBI:27739 name: 3-Vinylcatechol alt_id: CHEBI:1672 alt_id: CHEBI:20206 is_a: CHEBI:33566 [Term] id: CHEBI:20412 name: 4-hydroxymethylcatechol is_a: CHEBI:33566 [Term] id: CHEBI:16318 name: 4-nitrocatechol alt_id: CHEBI:1912 alt_id: CHEBI:20456 alt_id: CHEBI:12033 alt_id: CHEBI:40103 synonym: "1,2-Dihydroxy-4-nitrobenzene" RELATED [UM-BBD:] synonym: "4-Nitropyrocatechol" RELATED [ChemIDplus:] synonym: "4-nitrobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrocatechol" EXACT [KEGG COMPOUND:] synonym: "4-nitrocatechol" EXACT [IntEnz:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C=C1O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3316-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C02235 "KEGG COMPOUND" xref: ChEBI:c0263 "UM-BBD compID" is_a: CHEBI:33566 [Term] id: CHEBI:25289 name: methylcatechols is_a: CHEBI:33566 [Term] id: CHEBI:18404 name: 3-methylcatechol alt_id: CHEBI:20127 alt_id: CHEBI:11857 alt_id: CHEBI:43829 alt_id: CHEBI:887 synonym: "3-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxytoluene" RELATED [ChEBI:] synonym: "3-methylcatechol" EXACT [IntEnz:] synonym: "2,3-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "3-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)C(O)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0125 "UM-BBD compID" xref: KEGG COMPOUND:488-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C02923 "KEGG COMPOUND" is_a: CHEBI:25289 [Term] id: CHEBI:27472 name: 3-tert-Butyl-5-methylcatechol alt_id: CHEBI:20203 alt_id: CHEBI:1682 is_a: CHEBI:25289 [Term] id: CHEBI:17254 name: 4-methylcatechol alt_id: CHEBI:12025 alt_id: CHEBI:20442 alt_id: CHEBI:1897 alt_id: CHEBI:43962 synonym: "4-Methyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "4-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Homocatechol" RELATED [ChemIDplus:] synonym: "Homopyrocatechol" RELATED [ChemIDplus:] synonym: "Toluene-3,4-diol" RELATED [ChemIDplus:] synonym: "p-Methylcatechol" RELATED [ChemIDplus:] synonym: "p-Methylpyrocatechol" RELATED [ChemIDplus:] synonym: "4-methylcatechol" EXACT [IntEnz:] synonym: "1,2-dihydroxy-4-methylbenzene" RELATED [ChEBI:] synonym: "3,4-dihydroxytoluene" RELATED [ChEBI:] synonym: "4-methyl-1,2-benzenediol" RELATED [ChEBI:] synonym: "1,2-Dihydroxy-4-methylbenzene" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-1,2-benzenediol" RELATED [KEGG COMPOUND:] synonym: "4-Methylcatechol" EXACT [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0126 "UM-BBD compID" xref: KEGG COMPOUND:452-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C06730 "KEGG COMPOUND" is_a: CHEBI:25289 [Term] id: CHEBI:25288 name: methylcatechol is_a: CHEBI:25289 [Term] id: CHEBI:24646 name: hydroquinones is_a: CHEBI:33570 [Term] id: CHEBI:22944 name: butanediols is_a: CHEBI:23824 [Term] id: CHEBI:16982 name: (R,R)-butane-2,3-diol alt_id: CHEBI:357 alt_id: CHEBI:11017 alt_id: CHEBI:18709 alt_id: CHEBI:41249 synonym: "(2R,3R)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-(-)-butane-2,3-diol" RELATED [ChemIDplus:] synonym: "(R,R)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "(R,R)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "(R,R)-butane-2,3-diol" EXACT [IntEnz:] synonym: "(R,R)-2,3-BUTANEDIOL" RELATED [MSDchem:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1718901 "Beilstein Registry Number" xref: ChemIDplus:24347-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:24347-58-8 "CAS Registry Number" xref: KEGG COMPOUND:24347-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C03044 "KEGG COMPOUND" xref: Gmelin:141781 "Gmelin Registry Number" xref: MSDchem:BU3 "MSDchem" relationship: is_enantiomer_of CHEBI:16812 is_a: CHEBI:22944 [Term] id: CHEBI:16812 name: (S,S)-butane-2,3-diol alt_id: CHEBI:445 alt_id: CHEBI:18805 alt_id: CHEBI:11023 synonym: "(2S,3S)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-(+)-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "(S,S)-2,3-Butanediol" RELATED [KEGG COMPOUND:] synonym: "(S,S)-2,3-Butylene glycol" RELATED [KEGG COMPOUND:] synonym: "(S,S)-Butane-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "(S,S)-butane-2,3-diol" EXACT [IntEnz:] synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1718899 "Beilstein Registry Number" xref: ChemIDplus:19132-06-0 "CAS Registry Number" xref: NIST Chemistry WebBook:19132-06-0 "CAS Registry Number" xref: KEGG COMPOUND:19132-06-0 "CAS Registry Number" xref: KEGG COMPOUND:C03046 "KEGG COMPOUND" xref: Gmelin:600810 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:16982 is_a: CHEBI:22944 [Term] id: CHEBI:25189 name: 1,4-dimercaptobutane-2,3-diol synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:] synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7634-42-6 "CAS Registry Number" xref: Beilstein:8141671 "Beilstein Registry Number" is_a: CHEBI:22944 [Term] id: CHEBI:17456 name: dithioerythritol alt_id: CHEBI:42239 alt_id: CHEBI:23851 alt_id: CHEBI:4662 alt_id: CHEBI:14184 synonym: "(2R*,3S*)-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "(2R*,3S*)-1,4-dimercaptobutane-2,3-diol" RELATED [ChemIDplus:] synonym: "(2R,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [MSDchem:] synonym: "(2R,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4-dithioerythritol" RELATED [ChemIDplus:] synonym: "DTE" RELATED [KEGG COMPOUND:] synonym: "Dithioerythritol" EXACT [KEGG COMPOUND:] synonym: "erythro-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] synonym: "dithioerythritol" EXACT [IntEnz:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CS)[C@@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] xref: ChemIDplus:1719756 "Beilstein Registry Number" xref: ChemIDplus:6892-68-8 "CAS Registry Number" xref: Gmelin:863505 "Gmelin Registry Number" xref: MSDchem:DTU "MSDchem" xref: KEGG COMPOUND:6892-68-8 "CAS Registry Number" xref: KEGG COMPOUND:C00950 "KEGG COMPOUND" is_a: CHEBI:25189 [Term] id: CHEBI:18320 name: 1,4-dithiothreitol alt_id: CHEBI:11174 alt_id: CHEBI:4664 alt_id: CHEBI:23854 synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST Chemistry WebBook:] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cleland's reagent" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dithiothreitol" EXACT [IntEnz:] synonym: "1,4-Dithiothreitol" EXACT [KEGG COMPOUND:] synonym: "Dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG COMPOUND:] synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:3483-12-3 "CAS Registry Number" xref: NIST Chemistry WebBook:3483-12-3 "CAS Registry Number" xref: Beilstein:8144556 "Beilstein Registry Number" xref: KEGG COMPOUND:3483-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C00265 "KEGG COMPOUND" is_a: CHEBI:25189 is_a: CHEBI:23357 [Term] id: CHEBI:42106 name: L-1,4-dithiothreitol alt_id: CHEBI:42102 alt_id: CHEBI:32885 synonym: "2,3-DIHYDROXY-1,4-DITHIOBUTANE" RELATED [MSDchem:] synonym: "(2R,3R)-1,4-dimercaptobutane-2,3-diol" RELATED [MSDchem:] synonym: "(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "L-1,4-dithiothreitol" EXACT [ChemIDplus:] synonym: "L-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus:] synonym: "L-DTT" RELATED [ChemIDplus:] synonym: "L-dithiothreitol" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CS)[C@@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:DTT "MSDchem" xref: ChemIDplus:16096-97-2 "CAS Registry Number" xref: ChemIDplus:2036371 "Beilstein Registry Number" xref: Gmelin:2859 "Gmelin Registry Number" is_a: CHEBI:18320 relationship: is_enantiomer_of CHEBI:42170 [Term] id: CHEBI:42170 name: D-1,4-dithiothreitol alt_id: CHEBI:42166 alt_id: CHEBI:32886 synonym: "(2S,3S)-1,4-dimercaptobutane-2,3-diol" RELATED [MSDchem:] synonym: "(2S,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-1,4-dimercapto-2,3-butanediol" RELATED [ChEBI:] synonym: "D-DTT" RELATED [ChEBI:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H](CS)[C@H](O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:DTV "MSDchem" xref: Beilstein:1847519 "Beilstein Registry Number" is_a: CHEBI:18320 relationship: is_enantiomer_of CHEBI:42106 [Term] id: CHEBI:43864 name: (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol is_a: CHEBI:38418 is_a: CHEBI:22944 [Term] id: CHEBI:22970 name: butynediols is_a: CHEBI:23824 [Term] id: CHEBI:16413 name: but-2-yne-1,4-diol alt_id: CHEBI:19486 alt_id: CHEBI:1028 alt_id: CHEBI:11532 synonym: "1,4-dihydroxy-2-butyne" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dimethoxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "bis(hydroxymethyl)acetylene" RELATED [NIST Chemistry WebBook:] synonym: "but-2-yne-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butyne-1,4-diol" RELATED [KEGG COMPOUND:] synonym: "2-butyne-1,4-diol" RELATED [IntEnz:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC#CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:110-65-6 "CAS Registry Number" xref: ChemIDplus:110-65-6 "CAS Registry Number" xref: KEGG COMPOUND:110-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C02497 "KEGG COMPOUND" is_a: CHEBI:22970 [Term] id: CHEBI:23469 name: cyclohexadienediols is_a: CHEBI:23824 [Term] id: CHEBI:28975 name: 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol alt_id: CHEBI:930 alt_id: CHEBI:19372 is_a: CHEBI:36683 is_a: CHEBI:23469 [Term] id: CHEBI:15565 name: (1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:18512 alt_id: CHEBI:9626 alt_id: CHEBI:10829 synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Toluene-cis-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [ChEBI:] synonym: "(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Toluene-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [IntEnz:] synonym: "C7H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=C[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1" RELATED InChI [ChEBI:] xref: UM-BBD:41977-20-2 "CAS Registry Number" xref: ChEBI:c0283 "UM-BBD compID" xref: KEGG COMPOUND:C04592 "KEGG COMPOUND" is_a: CHEBI:23469 [Term] id: CHEBI:23288 name: cis-3-(3-carboxyethyl)-3,5-cyclohexadiene-1,2-diol is_a: CHEBI:23469 [Term] id: CHEBI:48949 name: 3-phenylcyclohexa-3,5-diene-1,2-diol synonym: "3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H" RELATED InChI [ChEBI:] xref: Beilstein:10774225 "Beilstein Registry Number" is_a: CHEBI:23469 relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:15599 name: cis-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:12803 alt_id: CHEBI:23293 alt_id: CHEBI:10464 synonym: "rel-(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT [IntEnz:] synonym: "cis-2,3-Dihydro-2,3-dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "cis-3-Phenylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C12H12O2" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:6801441 "Beilstein Registry Number" xref: KEGG COMPOUND:C06589 "KEGG COMPOUND" is_a: CHEBI:48949 [Term] id: CHEBI:32922 name: (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10861 alt_id: CHEBI:23279 synonym: "(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT [IntEnz:] synonym: "cis-2,3-dihydroxy-4-phenylhexa-4,6-diene" RELATED [UM-BBD:] synonym: "(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-dihydro-2,3-dihydroxybiphenyl" RELATED [UM-BBD:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@H]1O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] xref: UM-BBD:34244-66-1 "CAS Registry Number" xref: Beilstein:6084109 "Beilstein Registry Number" xref: UM-BBD:c0372 "UM-BBD compID" is_a: CHEBI:15599 relationship: is_enantiomer_of CHEBI:35440 [Term] id: CHEBI:28974 name: (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol alt_id: CHEBI:10463 alt_id: CHEBI:23278 synonym: "(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H11ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C([C@H]1O)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1" RELATED InChI [ChEBI:] xref: UM-BBD:119386-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C06585 "KEGG COMPOUND" xref: ChEBI:c0178 "UM-BBD compID" relationship: has_functional_parent CHEBI:32922 relationship: has_functional_parent CHEBI:28979 [Term] id: CHEBI:35440 name: (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol synonym: "(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10868848 "Beilstein Registry Number" is_a: CHEBI:15599 relationship: is_enantiomer_of CHEBI:32922 [Term] id: CHEBI:32328 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acrylic acid" RELATED [IUPAC:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" RELATED [IntEnz:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:23469 [Term] id: CHEBI:49070 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m1/s1/f/h11H" RELATED InChI [ChEBI:] is_a: CHEBI:32328 relationship: is_enantiomer_of CHEBI:49071 [Term] id: CHEBI:49071 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m0/s1/f/h11H" RELATED InChI [ChEBI:] is_a: CHEBI:32328 relationship: is_enantiomer_of CHEBI:49070 [Term] id: CHEBI:23976 name: ethanediols is_a: CHEBI:23824 [Term] id: CHEBI:28142 name: 2,2,2-trichloroethane-1,1-diol alt_id: CHEBI:23105 alt_id: CHEBI:3600 synonym: "1,1,1-trichloro-2,2-dihydroxyethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloro-1,1-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethane-1,1-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloralhydrat" RELATED [ChEBI:] synonym: "Noctec" RELATED [ChemIDplus:] synonym: "trichloroacetaldehyde hydrate" RELATED [ChemIDplus:] synonym: "Chloral hydrate" RELATED [KEGG COMPOUND:] synonym: "C2H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" RELATED InChI [ChEBI:] xref: Gmelin:101369 "Gmelin Registry Number" xref: ChemIDplus:1698497 "Beilstein Registry Number" xref: ChemIDplus:302-17-0 "CAS Registry Number" xref: NIST Chemistry WebBook:302-17-0 "CAS Registry Number" xref: UM-BBD:c0011 "UM-BBD compID" xref: KEGG COMPOUND:302-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C06899 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:23976 is_a: CHEBI:35703 [Term] id: CHEBI:17007 name: 1-(3,4-dimethoxyphenyl)ethane-1,2-diol alt_id: CHEBI:18960 alt_id: CHEBI:11187 alt_id: CHEBI:567 synonym: "1-(3,4-Dimethoxyphenyl)ethane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT [IntEnz:] synonym: "C10H14O4" RELATED FORMULA [ChEBI:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1OC)C(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16644 "KEGG COMPOUND" is_a: CHEBI:23976 [Term] id: CHEBI:30742 name: ethylene glycol alt_id: CHEBI:42277 alt_id: CHEBI:21317 alt_id: CHEBI:5473 synonym: "1,2-ETHANEDIOL" RELATED [MSDchem:] synonym: "1,2-Ethanediol" RELATED [KEGG COMPOUND:] synonym: "Ethane-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "Ethylene glycol" EXACT [KEGG COMPOUND:] synonym: "Glycol" RELATED [KEGG COMPOUND:] synonym: "HO-CH2-CH2-OH" RELATED [IUPAC:] synonym: "ethylene glycol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: MSDchem:EDO "MSDchem" xref: UM-BBD:c0542 "UM-BBD compID" xref: ChemIDplus:107-21-1 "CAS Registry Number" xref: KEGG COMPOUND:107-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C01380 "KEGG COMPOUND" is_a: CHEBI:13643 is_a: CHEBI:23976 [Term] id: CHEBI:50013 name: hydrobenzoin synonym: "1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(C(O)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" RELATED InChI [ChEBI:] xref: Beilstein:2050813 "Beilstein Registry Number" xref: ChemIDplus:492-70-6 "CAS Registry Number" is_a: CHEBI:23976 [Term] id: CHEBI:50014 name: (R,R)-hydrobenzoin synonym: "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "(1R,2R)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,R)-(+)-hydrobenzoin" RELATED [ChEBI:] synonym: "C14H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](O)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2050815 "Beilstein Registry Number" xref: KEGG COMPOUND:C16015 "KEGG COMPOUND" is_a: CHEBI:50013 [Term] id: CHEBI:50015 name: meso-hydrobenzoin synonym: "(1R,2S)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-1,2-Diphenyl-1,2-ethanediol" RELATED [NIST Chemistry WebBook:] synonym: "meso-1,2-Diphenylethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "meso-Stilbene glycol" RELATED [NIST Chemistry WebBook:] synonym: "C14H14O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[C@H]([C@H](O)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+" RELATED InChI [ChEBI:] xref: Beilstein:2050814 "Beilstein Registry Number" xref: ChemIDplus:579-43-1 "CAS Registry Number" xref: NIST Chemistry WebBook:579-43-1 "CAS Registry Number" is_a: CHEBI:50013 [Term] id: CHEBI:24567 name: hexanediols is_a: CHEBI:23824 [Term] id: CHEBI:16931 name: trans-cyclohexane-1,2-diol alt_id: CHEBI:12872 alt_id: CHEBI:27075 alt_id: CHEBI:10722 synonym: "rel-(1R,2R)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-cyclohexane-1,2-diol" EXACT [IntEnz:] synonym: "trans-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "trans-cyclohexane-1,2-diol" EXACT [ChEBI:] synonym: "trans-1,2-Cyclohexanediol" RELATED [KEGG COMPOUND:] synonym: "trans-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1460-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C03739 "KEGG COMPOUND" is_a: CHEBI:24567 [Term] id: CHEBI:32329 name: cis-cyclohexane-1,2-diol synonym: "(1R,2S)-cyclohexane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Grandidentol" RELATED [ChemIDplus:] synonym: "cis-1,2-Cyclohexanediol" RELATED [ChemIDplus:] synonym: "cis-1,2-Dihydroxycyclohexane" RELATED [ChemIDplus:] synonym: "cis-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CCCC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" RELATED InChI [ChEBI:] xref: ChemIDplus:1792-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C12313 "KEGG COMPOUND" is_a: CHEBI:24567 [Term] id: CHEBI:25222 name: methanediols is_a: CHEBI:23824 [Term] id: CHEBI:48397 name: methanediol synonym: "Methandiol" RELATED [ChEBI:] synonym: "Methylene glycol" RELATED [ChemIDplus:] synonym: "formaldehyde hydrate" RELATED [ChEBI:] synonym: "methanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4O2" RELATED FORMULA [ChemIDplus:] synonym: "OCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O2/c2-1-3/h2-3H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:1730798 "Beilstein Registry Number" xref: ChemIDplus:463-57-0 "CAS Registry Number" xref: NIST Chemistry WebBook:463-57-0 "CAS Registry Number" is_a: CHEBI:25222 [Term] id: CHEBI:48340 name: glycidyl 2,2-dinitropropyl formal synonym: "2-{[(2,2-dinitropropoxy)methoxy]methyl}oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "glycidyldinitropropylformal" RELATED [ChEBI:] synonym: "C7H12N2O7" RELATED FORMULA [ChEBI:] synonym: "CC(COCOCC1CO1)(N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3" RELATED InChI [ChEBI:] xref: Patent:US2007056663 "Patent" relationship: has_parent_hydride CHEBI:27561 relationship: has_functional_parent CHEBI:48397 [Term] id: CHEBI:24366 name: glycidyl group synonym: "2,3-epoxypropyl" RELATED [ChEBI:] synonym: "2,3-epoxypropyl group" RELATED [ChEBI:] synonym: "glycidyl" RELATED [ChEBI:] synonym: "oxiran-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33249 relationship: is_part_of CHEBI:48340 [Term] id: CHEBI:25636 name: octadiendiols is_a: CHEBI:23824 [Term] id: CHEBI:18627 name: (E)-3,7-dimethylocta-1,6-dien-3,8-diol is_a: CHEBI:25636 [Term] id: CHEBI:26288 name: propanediols is_a: CHEBI:23824 [Term] id: CHEBI:18719 name: 3-bromopropane-1,2-diol synonym: "(RS)-3-bromo-1,2-propanediol" RELATED [UM-BBD:] synonym: "3-bromo-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-bromodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "3-bromopropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-bromohydrin" RELATED [NIST Chemistry WebBook:] synonym: "monobromoglycerol" RELATED [NIST Chemistry WebBook:] synonym: "C3H7BrO2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1719124 "Beilstein Registry Number" xref: ChemIDplus:4704-77-2 "CAS Registry Number" xref: NIST Chemistry WebBook:4704-77-2 "CAS Registry Number" xref: ChEBI:c0625 "UM-BBD compID" is_a: CHEBI:22926 is_a: CHEBI:26288 [Term] id: CHEBI:26284 name: propane-1,2-diols is_a: CHEBI:26288 [Term] id: CHEBI:23119 name: chloropropane-1,2-diols is_a: CHEBI:26284 is_a: CHEBI:36683 [Term] id: CHEBI:18663 name: (R)-3-chloro-1,2-propanediol is_a: CHEBI:23119 [Term] id: CHEBI:18721 name: 3-chloropropane-1,2-diol synonym: "(RS)-3-chloro-1,2-propanediol" RELATED [UM-BBD:] synonym: "1-chloro-2,3-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-chloro-1,2-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "3-chloropropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chlorohydrin" RELATED [NIST Chemistry WebBook:] synonym: "chlorodeoxyglycerol" RELATED [NIST Chemistry WebBook:] synonym: "C3H7ClO2" RELATED FORMULA [ChEBI:] synonym: "OCC(O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:635684 "Beilstein Registry Number" xref: Gmelin:68752 "Gmelin Registry Number" xref: ChemIDplus:96-24-2 "CAS Registry Number" xref: NIST Chemistry WebBook:96-24-2 "CAS Registry Number" xref: ChEBI:c0078 "UM-BBD compID" is_a: CHEBI:23119 [Term] id: CHEBI:19304 name: 2,3-bis(4-hydroxyphenyl)-1,2-propanediol is_a: CHEBI:26284 [Term] id: CHEBI:16997 name: propane-1,2-diol alt_id: CHEBI:8469 alt_id: CHEBI:14899 synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "propane-1,2-diol" EXACT [IntEnz:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:57-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00583 "KEGG COMPOUND" is_a: CHEBI:26284 is_a: CHEBI:13643 [Term] id: CHEBI:28972 name: (R)-propane-1,2-diol alt_id: CHEBI:44863 alt_id: CHEBI:18705 alt_id: CHEBI:352 synonym: "(2R)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "R-1,2-PROPANEDIOL" RELATED [MSDchem:] synonym: "(R)-propane-1,2-diol" EXACT [ChEBI:] synonym: "(R)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "(R)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(R)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:PGR "MSDchem" xref: KEGG COMPOUND:4254-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C02912 "KEGG COMPOUND" is_a: CHEBI:16997 relationship: is_enantiomer_of CHEBI:29002 [Term] id: CHEBI:29002 name: (S)-propane-1,2-diol alt_id: CHEBI:45065 alt_id: CHEBI:440 alt_id: CHEBI:18799 synonym: "(2S)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2-Propanediol" RELATED [KEGG COMPOUND:] synonym: "(S)-Propane-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "(S)-Propylene glycol" RELATED [KEGG COMPOUND:] synonym: "(S)-propane-1,2-diol" EXACT [ChEBI:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:PGO "MSDchem" xref: KEGG COMPOUND:C02917 "KEGG COMPOUND" is_a: CHEBI:16997 relationship: is_enantiomer_of CHEBI:28972 [Term] id: CHEBI:26287 name: propane-1,3-diols is_a: CHEBI:26288 [Term] id: CHEBI:27670 name: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol alt_id: CHEBI:485 alt_id: CHEBI:18867 alt_id: CHEBI:11141 synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [ChEBI:] synonym: "1,2-bis-(3,4-dimethoxyphenyl)propane-1,3-diol" RELATED [IntEnz:] synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1OC)C(O)C(CO)c2ccc(OC)c(OC)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04597 "KEGG COMPOUND" is_a: CHEBI:26287 [Term] id: CHEBI:16109 name: propane-1,3-diol alt_id: CHEBI:8471 alt_id: CHEBI:14902 alt_id: CHEBI:44868 alt_id: CHEBI:26286 synonym: "1,3-dihydroxypropane" RELATED [ChemIDplus:] synonym: "2-(hydroxymethyl)ethanol" RELATED [ChemIDplus:] synonym: "beta-propylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "omega-propanediol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Propanediol" RELATED [KEGG COMPOUND:] synonym: "Propane-1,3-diol" EXACT [KEGG COMPOUND:] synonym: "Trimethylene glycol" RELATED [KEGG COMPOUND:] synonym: "propane-1,3-diol" EXACT [IntEnz:] synonym: "1,3-PROPANDIOL" RELATED [MSDchem:] synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:504-63-2 "CAS Registry Number" xref: KEGG COMPOUND:504-63-2 "CAS Registry Number" xref: KEGG COMPOUND:C02457 "KEGG COMPOUND" xref: MSDchem:PDO "MSDchem" xref: ChemIDplus:504-63-2 "CAS Registry Number" is_a: CHEBI:26287 [Term] id: CHEBI:43141 name: 3-hydroxypropoxy group synonym: "3-hydroxypropoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROXYPROPYLOXY GROUP" RELATED [MSDchem:] synonym: "C3H7O2" RELATED FORMULA [ChEBI:] xref: MSDchem:HPG "MSDchem" relationship: is_substituent_group_from CHEBI:16109 [Term] id: CHEBI:13643 name: glycols is_a: CHEBI:23824 [Term] id: CHEBI:27636 name: an L-glycol alt_id: CHEBI:13798 alt_id: CHEBI:6234 is_a: CHEBI:13643 [Term] id: CHEBI:26191 name: polyols is_a: CHEBI:30879 [Term] id: CHEBI:27136 name: triols is_a: CHEBI:26191 [Term] id: CHEBI:22707 name: benzenetriols is_a: CHEBI:27136 [Term] id: CHEBI:27954 name: 5-chloro-1,2,4-trihydroxybenzene alt_id: CHEBI:20557 alt_id: CHEBI:2041 is_a: CHEBI:36683 is_a: CHEBI:22707 [Term] id: CHEBI:16164 name: pyrogallol alt_id: CHEBI:14985 alt_id: CHEBI:45264 alt_id: CHEBI:11135 alt_id: CHEBI:22708 alt_id: CHEBI:482 synonym: "benzene-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrogallol" EXACT [IntEnz:] synonym: "1,2,3-trihydroxybenzene" RELATED [IntEnz:] synonym: "benzene-1,2,3-triol" RELATED [ChEBI:] synonym: "1,2,3-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,3-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Pyrogallic acid" RELATED [KEGG COMPOUND:] synonym: "Pyrogallol" EXACT [KEGG COMPOUND:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=CC(O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" RELATED InChI [ChEBI:] xref: ChEBI:c0025 "UM-BBD compID" xref: KEGG COMPOUND:87-66-1 "CAS Registry Number" xref: KEGG COMPOUND:C01108 "KEGG COMPOUND" is_a: CHEBI:22707 [Term] id: CHEBI:16971 name: benzene-1,2,4-triol alt_id: CHEBI:13877 alt_id: CHEBI:3026 alt_id: CHEBI:11136 alt_id: CHEBI:22709 synonym: "benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2,4-triol" EXACT [IntEnz:] synonym: "1,2,4-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,2,4-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Benzene-1,2,4-triol" EXACT [KEGG COMPOUND:] synonym: "Hydroxyhydroquinone" RELATED [KEGG COMPOUND:] synonym: "Hydroxyquinol" RELATED [KEGG COMPOUND:] synonym: "1,2,4-trihydroxybenzene" RELATED [IntEnz:] synonym: "1,2,4-benzenetriol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:533-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C02814 "KEGG COMPOUND" xref: ChEBI:c0264 "UM-BBD compID" is_a: CHEBI:22707 [Term] id: CHEBI:16204 name: phloroglucinol alt_id: CHEBI:11159 alt_id: CHEBI:14788 alt_id: CHEBI:8114 alt_id: CHEBI:22710 synonym: "benzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-trihydroxybenzene" RELATED [IntEnz:] synonym: "phloroglucinol" EXACT [IntEnz:] synonym: "1,3,5-Benzenetriol" RELATED [KEGG COMPOUND:] synonym: "1,3,5-Trihydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Phloroglucinol" EXACT [KEGG COMPOUND:] synonym: "benzene-1,3,5-triol" RELATED [ChEBI:] synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC(O)=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:108-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C02183 "KEGG COMPOUND" xref: ChEBI:c0026 "UM-BBD compID" is_a: CHEBI:22707 [Term] id: CHEBI:49098 name: (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one synonym: "(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one" RELATED [KEGG COMPOUND:] synonym: "C18H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c2c(O)c(C)c(O)c(C(C)=O)c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15591 "KEGG COMPOUND" is_a: CHEBI:3992 relationship: has_parent_hydride CHEBI:37610 relationship: has_functional_parent CHEBI:16204 [Term] id: CHEBI:16370 name: dihydrophloroglucinol alt_id: CHEBI:14159 alt_id: CHEBI:23760 alt_id: CHEBI:4578 synonym: "3,5-dihydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrophloroglucinol" EXACT [IntEnz:] synonym: "Dihydrophloroglucinol" EXACT [KEGG COMPOUND:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CC(O)=CC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2" RELATED InChI [ChEBI:] xref: ChEBI:c0027 "UM-BBD compID" xref: KEGG COMPOUND:C06719 "KEGG COMPOUND" is_a: CHEBI:16204 [Term] id: CHEBI:9754 name: tris def: "A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC." [] synonym: "1,1,1-tris(hydroxymethyl)methanamine" RELATED [NIST Chemistry WebBook:] synonym: "2-Amino-2-(hydroxymethyl)-1,3-propanediol" RELATED [KEGG COMPOUND:] synonym: "2-amino-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "THAM" RELATED [ChemIDplus:] synonym: "Tris" EXACT [ChemIDplus:] synonym: "Tris amino" RELATED [NIST Chemistry WebBook:] synonym: "Tris base" RELATED [NIST Chemistry WebBook:] synonym: "Tris buffer" RELATED [ChemIDplus:] synonym: "Tris-base" RELATED [ChemIDplus:] synonym: "Trometamol" RELATED [KEGG COMPOUND:] synonym: "Tromethamine" RELATED [KEGG COMPOUND:] synonym: "aminotris(hydroxymethyl)methane" RELATED [ChemIDplus:] synonym: "tris(hydroxymethyl)aminomethane" RELATED [ChemIDplus:] synonym: "C4H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" RELATED InChI [ChEBI:] xref: Gmelin:217857 "Gmelin Registry Number" xref: Beilstein:741883 "Beilstein Registry Number" xref: ChemIDplus:77-86-1 "CAS Registry Number" xref: KEGG COMPOUND:77-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:77-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C07182 "KEGG COMPOUND" is_a: CHEBI:35225 relationship: is_conjugate_base_of CHEBI:46097 is_a: CHEBI:27136 [Term] id: CHEBI:41250 name: bis-tris alt_id: CHEBI:37204 alt_id: CHEBI:41243 def: "A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 degreeC." [] synonym: "2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol" RELATED [ChemIDplus:] synonym: "2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE" RELATED [MSDchem:] synonym: "bistris" RELATED [ChemIDplus:] synonym: "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [MSDchem:] synonym: "C8H19NO5" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2" RELATED InChI [ChEBI:] xref: Beilstein:2205275 "Beilstein Registry Number" xref: Gmelin:4519 "Gmelin Registry Number" xref: ChemIDplus:6976-37-0 "CAS Registry Number" xref: MSDchem:BTB "MSDchem" is_a: CHEBI:37205 is_a: CHEBI:35225 relationship: has_functional_parent CHEBI:9754 [Term] id: CHEBI:40947 name: bis-tris propane alt_id: CHEBI:40941 alt_id: CHEBI:37214 def: "A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC." [] synonym: "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [MSDchem:] synonym: "1,3-bis(tris(hydroxymethyl)methylamino)propane" RELATED [ChemIDplus:] synonym: "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H26N2O6" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)(CO)NCCCNC(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2" RELATED InChI [ChEBI:] xref: MSDchem:B3P "MSDchem" xref: Gmelin:1734507 "Gmelin Registry Number" xref: Beilstein:1786109 "Beilstein Registry Number" xref: ChemIDplus:64431-96-5 "CAS Registry Number" is_a: CHEBI:35225 relationship: has_functional_parent CHEBI:9754 [Term] id: CHEBI:39063 name: N-tris(hydroxymethyl)methylglycine def: "A Good's buffer substance, pKa = 8.15 at 20 degreeC." [] synonym: "N-(tri(hydroxymethyl)methyl)glycine" RELATED [ChemIDplus:] synonym: "N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tris(hydroxymethyl)methylglycine" EXACT [ChEBI:] synonym: "Tricine" RELATED [ChemIDplus:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "OCC(CO)(CO)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1937804 "Beilstein Registry Number" xref: Gmelin:3688 "Gmelin Registry Number" xref: ChemIDplus:5704-04-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:9754 relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:46760 relationship: is_tautomer_of CHEBI:46759 [Term] id: CHEBI:39035 name: TES is_a: CHEBI:39011 relationship: has_functional_parent CHEBI:9754 [Term] id: CHEBI:39036 name: N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15NO6S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:3958939 "Beilstein Registry Number" is_a: CHEBI:39035 relationship: is_tautomer_of CHEBI:44356 [Term] id: CHEBI:33573 name: tetrols is_a: CHEBI:26191 [Term] id: CHEBI:22706 name: benzenetetrols is_a: CHEBI:33573 [Term] id: CHEBI:16746 name: 1,2,3,5-tetrahydroxybenzene alt_id: CHEBI:480 alt_id: CHEBI:11133 alt_id: CHEBI:18857 synonym: "benzene-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,5-Tetrahydroxybenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,3,5-tetrahydroxybenzene" EXACT [IntEnz:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:634-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C03743 "KEGG COMPOUND" is_a: CHEBI:22706 [Term] id: CHEBI:37205 name: pentols is_a: CHEBI:26191 [Term] id: CHEBI:37208 name: pinitol is_a: CHEBI:37205 [Term] id: CHEBI:37209 name: L-pinitol synonym: "(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" RELATED [IUPAC:] synonym: "1L-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14O6" RELATED FORMULA [ChEBI:] synonym: "CO[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2501220 "Beilstein Registry Number" xref: Beilstein:4291949 "Beilstein Registry Number" is_a: CHEBI:37208 relationship: is_enantiomer_of CHEBI:28548 [Term] id: CHEBI:37206 name: hexols is_a: CHEBI:26191 [Term] id: CHEBI:15734 name: primary alcohols alt_id: CHEBI:13676 alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:8406 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] synonym: "a primary alcohol" RELATED [IntEnz:] synonym: "primary alcohol" RELATED [IntEnz:] synonym: "1-Alcohol" RELATED [KEGG COMPOUND:] synonym: "Primary alcohol" RELATED [KEGG COMPOUND:] synonym: "CH3OR" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(O)[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00226 "KEGG COMPOUND" is_a: CHEBI:30879 [Term] id: CHEBI:16236 name: ethanol alt_id: CHEBI:14222 alt_id: CHEBI:44594 alt_id: CHEBI:30878 alt_id: CHEBI:23978 alt_id: CHEBI:30880 alt_id: CHEBI:42377 alt_id: CHEBI:4879 synonym: "1-hydroxyethane" RELATED [ChemIDplus:] synonym: "ethanol" EXACT [ChEBI:] synonym: "Aethanol" RELATED [ChemIDplus:] synonym: "Aethylalkohol" RELATED [ChemIDplus:] synonym: "Alkohol" RELATED [ChemIDplus:] synonym: "C2H5OH" RELATED [ChEBI:] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "EtOH" RELATED [ChemIDplus:] synonym: "alcohol" RELATED [NIST Chemistry WebBook:] synonym: "alcohol etilico" RELATED [ChEBI:] synonym: "alcool ethylique" RELATED [ChemIDplus:] synonym: "etanol" RELATED [ChEBI:] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyethane" RELATED [ChemIDplus:] synonym: "spiritus vini" RELATED [ChEBI:] synonym: "ethanol" EXACT [IntEnz:] synonym: "[CH2Me(OH)]" RELATED [MolBase:] synonym: "[OEtH]" RELATED [MolBase:] synonym: "ETHANOL" EXACT [MSDchem:] synonym: "Ethanol" EXACT [KEGG COMPOUND:] synonym: "Ethyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Methylcarbinol" RELATED [KEGG COMPOUND:] synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1718733 "Beilstein Registry Number" xref: ChemIDplus:64-17-5 "CAS Registry Number" xref: NIST Chemistry WebBook:64-17-5 "CAS Registry Number" xref: Gmelin:787 "Gmelin Registry Number" xref: KEGG DRUG:D00068 "KEGG DRUG" xref: DrugBank:DB00898 "DrugBank" xref: MolBase:858 "MolBase" xref: ChEBI:c0038 "UM-BBD compID" xref: MolBase:859 "MolBase" xref: MSDchem:EOH "MSDchem" xref: KEGG COMPOUND:64-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C00469 "KEGG COMPOUND" is_a: CHEBI:15734 is_a: CHEBI:48218 is_a: CHEBI:48354 is_a: CHEBI:23982 [Term] id: CHEBI:42241 name: ethoxy group synonym: "CH3-CH2-O-" RELATED [IUPAC:] synonym: "ETHYLOXY GROUP" RELATED [MSDchem:] synonym: "ethoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] xref: MSDchem:EOX "MSDchem" relationship: is_substituent_group_from CHEBI:16236 is_a: CHEBI:22338 [Term] id: CHEBI:44730 name: 2-hydroxyethyl group synonym: "2-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-CH2-OH" RELATED [IUPAC:] synonym: "HYDROXYETHYL GROUP" RELATED [MSDchem:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] xref: MSDchem:OHE "MSDchem" relationship: is_substituent_group_from CHEBI:16236 [Term] id: CHEBI:42330 name: 2,2,2-trifluoroethanol alt_id: CHEBI:42324 alt_id: CHEBI:30090 synonym: "2,2,2-trifluoroethyl alcohol" RELATED [ChemIDplus:] synonym: "TFE" RELATED [ChemIDplus:] synonym: "TRIFLUOROETHANOL" RELATED [MSDchem:] synonym: "2,2,2-trifluoroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta,beta,beta-trifluoroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "CF3CH2OH" RELATED [ChEBI:] synonym: "C2H3F3O" RELATED FORMULA [ChEBI:] synonym: "OCC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1733203 "Beilstein Registry Number" xref: MSDchem:ETF "MSDchem" xref: Gmelin:2532 "Gmelin Registry Number" xref: ChemIDplus:75-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:75-89-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:16236 is_a: CHEBI:47852 [Term] id: CHEBI:50098 name: 2-hydrazinoethanol synonym: "1-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "2-Hydrazinoethyl alcohol" RELATED [ChemIDplus:] synonym: "2-Hydroxyethylhydrazine" RELATED [ChemIDplus:] synonym: "2-hydrazinylethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Hydroxyethylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "Ethanolhydrazine" RELATED [ChemIDplus:] synonym: "N-(2-Hydroxyethyl)hydrazine" RELATED [ChemIDplus:] synonym: "Omaflora" RELATED [ChemIDplus:] synonym: "C2H8N2O" RELATED FORMULA [ChemIDplus:] synonym: "NNCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:109-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:109-84-2 "CAS Registry Number" xref: Beilstein:1731669 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16236 is_a: CHEBI:24631 is_a: CHEBI:24527 [Term] id: CHEBI:17177 name: cinnamyl alcohol alt_id: CHEBI:3714 alt_id: CHEBI:23254 alt_id: CHEBI:23255 alt_id: CHEBI:13996 synonym: "OCC=Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" RELATED InChI [ChEBI:] is_a: CHEBI:15734 [Term] id: CHEBI:33227 name: (E)-cinnamyl alcohol synonym: "(2E)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "OC\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+" RELATED InChI [ChEBI:] xref: Gmelin:261108 "Gmelin Registry Number" xref: ChemIDplus:4407-36-7 "CAS Registry Number" xref: NIST Chemistry WebBook:4407-36-7 "CAS Registry Number" xref: Beilstein:741973 "Beilstein Registry Number" is_a: CHEBI:17177 [Term] id: CHEBI:17745 name: coniferol alt_id: CHEBI:3858 alt_id: CHEBI:23371 alt_id: CHEBI:14016 alt_id: CHEBI:14017 synonym: "4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-Hydroxy-1-propenyl)-2-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "Coniferol" EXACT [KEGG COMPOUND:] synonym: "Coniferyl alcohol" RELATED [KEGG COMPOUND:] synonym: "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" RELATED [ChEBI:] synonym: "C10H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\CO)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" RELATED InChI [ChEBI:] xref: Beilstein:2048963 "Beilstein Registry Number" xref: NIST Chemistry WebBook:458-35-5 "CAS Registry Number" xref: KEGG COMPOUND:458-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C00590 "KEGG COMPOUND" xref: ChemIDplus:458-35-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:33227 is_a: CHEBI:27311 [Term] id: CHEBI:47905 name: coniferyl acetate synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(\\C=C\\COC(C)=O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+" RELATED InChI [ChEBI:] xref: Beilstein:5433401 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17745 [Term] id: CHEBI:33226 name: (Z)-cinnamyl alcohol synonym: "(2Z)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-phenyl-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "Z-cinnamyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "OC\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-" RELATED InChI [ChEBI:] xref: Gmelin:1318534 "Gmelin Registry Number" xref: Beilstein:2204383 "Beilstein Registry Number" xref: ChemIDplus:4510-34-3 "CAS Registry Number" xref: NIST Chemistry WebBook:4510-34-3 "CAS Registry Number" is_a: CHEBI:17177 [Term] id: CHEBI:28386 name: 4-hydroxycinnamyl alcohol alt_id: CHEBI:20351 alt_id: CHEBI:1815 synonym: "4-(3-hydroxyprop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Coumaryl alcohol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxycinnamyl alcohol" EXACT [KEGG COMPOUND:] synonym: "p-Coumaryl alcohol" RELATED [KEGG COMPOUND:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3690-05-9 "CAS Registry Number" xref: KEGG COMPOUND:3690-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C02646 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17177 [Term] id: CHEBI:28813 name: sinapyl alcohol alt_id: CHEBI:9158 alt_id: CHEBI:26683 synonym: "4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinapic alcohol" RELATED [ChemIDplus:] synonym: "Sinapoyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Sinapyl alcohol" EXACT [KEGG COMPOUND:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(C=CCO)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:3084125 "Beilstein Registry Number" xref: ChemIDplus:537-33-7 "CAS Registry Number" xref: KEGG COMPOUND:537-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C02325 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17177 [Term] id: CHEBI:28182 name: imidazole-4-methanol alt_id: CHEBI:5876 alt_id: CHEBI:24778 synonym: "1H-imidazol-4-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-methanol" RELATED [ChemIDplus:] synonym: "4-(Hydroxymethyl)imidazole" RELATED [ChemIDplus:] synonym: "Imidazole-4-methanol" EXACT [KEGG COMPOUND:] synonym: "OCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:822-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C05562 "KEGG COMPOUND" is_a: CHEBI:15734 is_a: CHEBI:24780 [Term] id: CHEBI:38467 name: indolyl alcohols is_a: CHEBI:24828 is_a: CHEBI:15734 [Term] id: CHEBI:17890 name: tryptophol alt_id: CHEBI:5910 alt_id: CHEBI:24811 alt_id: CHEBI:14451 synonym: "1H-indole-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "1H-indolyl-3-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanol" RELATED [ChEBI:] synonym: "3-(2-hydroxyethyl)indole" RELATED [ChemIDplus:] synonym: "Indole-3-ethanol" RELATED [KEGG COMPOUND:] synonym: "Tryptophol" EXACT [KEGG COMPOUND:] synonym: "indole-3-ethanol" RELATED [IntEnz:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:125553 "Beilstein Registry Number" xref: Gmelin:142970 "Gmelin Registry Number" xref: ChemIDplus:526-55-6 "CAS Registry Number" xref: NIST Chemistry WebBook:526-55-6 "CAS Registry Number" xref: KEGG COMPOUND:526-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00955 "KEGG COMPOUND" is_a: CHEBI:38467 [Term] id: CHEBI:24814 name: indole-3-methanol synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxymethylindole" RELATED [ChemIDplus:] synonym: "3-indolylcarbinol" RELATED [ChemIDplus:] synonym: "indole-3-carbinol" RELATED [ChemIDplus:] synonym: "indole-3-methanol" EXACT [ChemIDplus:] synonym: "C9H9NO" RELATED FORMULA [ChEBI:] synonym: "OCC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:121323 "Beilstein Registry Number" xref: Gmelin:1603301 "Gmelin Registry Number" xref: ChemIDplus:700-06-1 "CAS Registry Number" is_a: CHEBI:38467 [Term] id: CHEBI:46645 name: isobutanol synonym: "1-hydroxymethylpropane" RELATED [ChemIDplus:] synonym: "2-methyl-1-propanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropanol" RELATED [NIST Chemistry WebBook:] synonym: "IBA" RELATED [NIST Chemistry WebBook:] synonym: "Isobutylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "i-Butanol" RELATED [NIST Chemistry WebBook:] synonym: "i-Butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "iso-C4H9OH" RELATED [NIST Chemistry WebBook:] synonym: "iso-butyl alcohol" RELATED [ChemIDplus:] synonym: "isobutanol" EXACT [ChemIDplus:] synonym: "isobutyl alcohol" RELATED [ChemIDplus:] synonym: "isopropylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1730878 "Beilstein Registry Number" xref: Gmelin:49282 "Gmelin Registry Number" xref: ChemIDplus:78-83-1 "CAS Registry Number" xref: NIST Chemistry WebBook:78-83-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30363 is_a: CHEBI:15734 [Term] id: CHEBI:46643 name: isobutyl nitrite synonym: "2-methylpropyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "IBN" RELATED [ChemIDplus:] synonym: "Isobutylnitrit" RELATED [ChEBI:] synonym: "isobutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrous acid, 2-methylpropyl ester" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid, isobutyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C4H9NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:164413 "Gmelin Registry Number" xref: ChemIDplus:1699518 "Beilstein Registry Number" xref: ChemIDplus:542-56-3 "CAS Registry Number" xref: NIST Chemistry WebBook:542-56-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:46645 is_a: CHEBI:46649 [Term] id: CHEBI:48579 name: adamantanols relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:15734 [Term] id: CHEBI:48583 name: adamantane-1,4-diol synonym: "adamantane-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "OC1C2CC3CC1CC(O)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2" RELATED InChI [ChEBI:] xref: Beilstein:2499289 "Beilstein Registry Number" is_a: CHEBI:48579 [Term] id: CHEBI:28627 name: (3Z,6Z,9Z)-dodecatrienol alt_id: CHEBI:457 alt_id: CHEBI:18821 synonym: "(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z,Z)-3,6,9-Dodecatrien-1-ol" RELATED [KEGG COMPOUND:] synonym: "C12H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] xref: Beilstein:4367787 "Beilstein Registry Number" xref: KEGG COMPOUND:81345-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C08375 "KEGG COMPOUND" is_a: CHEBI:15734 [Term] id: CHEBI:16011 name: 2-ethylhexan-1-ol alt_id: CHEBI:19574 alt_id: CHEBI:11574 alt_id: CHEBI:1093 synonym: "2-ethylhexan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethyl-1-hexanol" RELATED [ChEBI:] synonym: "2-ethylhexan-1-ol" EXACT [IntEnz:] synonym: "2-Ethyl-1-hexanol" RELATED [KEGG COMPOUND:] synonym: "2-Ethylhexan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC(CC)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:104-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C02498 "KEGG COMPOUND" is_a: CHEBI:15734 [Term] id: CHEBI:28857 name: (Z)-hex-3-en-1-ol alt_id: CHEBI:20029 alt_id: CHEBI:6398 synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Blatteralkohol" RELATED [ChemIDplus:] synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG COMPOUND:] synonym: "Leaf alcohol" RELATED [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI:] xref: ChemIDplus:928-96-1 "CAS Registry Number" xref: KEGG COMPOUND:928-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C08492 "KEGG COMPOUND" is_a: CHEBI:15734 [Term] id: CHEBI:22628 name: aromatic primary alcohols is_a: CHEBI:15734 [Term] id: CHEBI:22937 name: butan-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:16019 name: prenol alt_id: CHEBI:8392 alt_id: CHEBI:20113 alt_id: CHEBI:14882 synonym: "3-methylbut-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methyl-2-buten-1-ol" RELATED [KEGG COMPOUND:] synonym: "Prenol" EXACT [KEGG COMPOUND:] synonym: "3-methyl-2-buten-1-ol" RELATED [ChEBI:] synonym: "prenol" EXACT [IntEnz:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:556-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C01390 "KEGG COMPOUND" is_a: CHEBI:22937 [Term] id: CHEBI:15837 name: isoamylol alt_id: CHEBI:1597 alt_id: CHEBI:43359 alt_id: CHEBI:20125 alt_id: CHEBI:11855 synonym: "3-methyl-1-butanol" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Iso-amylalkohol" RELATED [ChemIDplus:] synonym: "i-Amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "isoamylol" EXACT [ChemIDplus:] synonym: "isobutylcarbinol" RELATED [ChemIDplus:] synonym: "isopentan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "isopentanol" RELATED [ChemIDplus:] synonym: "3-Methylbutanol" RELATED [KEGG COMPOUND:] synonym: "Isoamyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Isopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "1-HYDROXY-3-METHYLBUTANE" RELATED [MSDchem:] synonym: "3-methylbutanol" RELATED [IntEnz:] synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:123-51-3 "CAS Registry Number" xref: Beilstein:1718835 "Beilstein Registry Number" xref: Gmelin:49460 "Gmelin Registry Number" xref: KEGG COMPOUND:123-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C07328 "KEGG COMPOUND" xref: MSDchem:IP3 "MSDchem" xref: ChemIDplus:123-51-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:30362 is_a: CHEBI:22937 [Term] id: CHEBI:2691 name: isoamyl nitrite synonym: "3-methylbutanol nitrite" RELATED [NIST Chemistry WebBook:] synonym: "3-methylbutyl nitrite" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoamyl nitrite" EXACT [KEGG COMPOUND:] synonym: "Nitramyl" RELATED [ChemIDplus:] synonym: "isopentyl nitrite" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid, 3-methylbutyl ester" RELATED [ChemIDplus:] synonym: "nitrous acid, isopentyl ester" RELATED [NIST Chemistry WebBook:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:110-46-3 "CAS Registry Number" xref: KEGG COMPOUND:110-46-3 "CAS Registry Number" xref: NIST Chemistry WebBook:110-46-3 "CAS Registry Number" xref: Gmelin:164559 "Gmelin Registry Number" xref: Beilstein:969510 "Beilstein Registry Number" xref: KEGG COMPOUND:C07457 "KEGG COMPOUND" is_a: CHEBI:46649 relationship: has_functional_parent CHEBI:15837 [Term] id: CHEBI:28885 name: butan-1-ol alt_id: CHEBI:39632 alt_id: CHEBI:612 alt_id: CHEBI:22936 synonym: "1-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-hydroxybutane" RELATED [NIST Chemistry WebBook:] synonym: "n-Butylalkohol" RELATED [ChEBI:] synonym: "n-butan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "n-butyl alcohol" RELATED [ChemIDplus:] synonym: "BuOH" RELATED [IUPAC:] synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "propyl carbinol" RELATED [ChemIDplus:] synonym: "1-BUTANOL" RELATED [MSDchem:] synonym: "1-Butanol" RELATED [KEGG COMPOUND:] synonym: "n-Butanol" RELATED [KEGG COMPOUND:] synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:25753 "Gmelin Registry Number" xref: ChemIDplus:71-36-3 "CAS Registry Number" xref: NIST Chemistry WebBook:71-36-3 "CAS Registry Number" xref: Beilstein:969148 "Beilstein Registry Number" xref: MSDchem:1BO "MSDchem" xref: KEGG COMPOUND:C06142 "KEGG COMPOUND" is_a: CHEBI:22937 [Term] id: CHEBI:48945 name: 2-methylbutanol synonym: "2-Methylbutyl alcohol" RELATED [ChemIDplus:] synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Active Amyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "sec-Butylcarbinol" RELATED [ChemIDplus:] synonym: "C5H12O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:137-32-6 "CAS Registry Number" xref: NIST Chemistry WebBook:137-32-6 "CAS Registry Number" xref: Beilstein:1718810 "Beilstein Registry Number" xref: Beilstein:1839383 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:30362 is_a: CHEBI:22937 [Term] id: CHEBI:22967 name: butyn-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:27444 name: 3-butyn-1-ol alt_id: CHEBI:1460 alt_id: CHEBI:19969 synonym: "OCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2" RELATED InChI [ChEBI:] is_a: CHEBI:22967 [Term] id: CHEBI:23470 name: cyclohexadienols is_a: CHEBI:15734 [Term] id: CHEBI:28989 name: 2,4,5-trichlorocyclohexa-2,5-dien-1-ol alt_id: CHEBI:19329 alt_id: CHEBI:895 synonym: "2,4,5-trichlorocyclohexa-2,5-dien-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H" RELATED InChI [ChEBI:] xref: ChEBI:c0536 "UM-BBD compID" xref: KEGG COMPOUND:C06598 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:23470 [Term] id: CHEBI:23480 name: cyclohexanols is_a: CHEBI:15734 [Term] id: CHEBI:18099 name: cyclohexanol alt_id: CHEBI:41739 alt_id: CHEBI:14051 alt_id: CHEBI:23471 alt_id: CHEBI:4013 synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanol" EXACT [IntEnz:] synonym: "Cyclohexan-1-ol" RELATED [KEGG COMPOUND:] synonym: "Cyclohexanol" EXACT [KEGG COMPOUND:] synonym: "Hexahydrophenol" RELATED [KEGG COMPOUND:] synonym: "Hexalin" RELATED [KEGG COMPOUND:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" RELATED InChI [ChEBI:] xref: ChEBI:c0175 "UM-BBD compID" xref: KEGG COMPOUND:108-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C00854 "KEGG COMPOUND" is_a: CHEBI:23480 [Term] id: CHEBI:9943 name: venlafaxine synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Elafax" RELATED [ChemIDplus:] synonym: "Venlafaxine" EXACT [KEGG COMPOUND:] synonym: "C17H27NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:4234848 "Beilstein Registry Number" xref: ChemIDplus:93413-69-5 "CAS Registry Number" xref: KEGG COMPOUND:93413-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C07187 "KEGG COMPOUND" is_a: CHEBI:23480 is_a: CHEBI:35469 [Term] id: CHEBI:23495 name: cyclopentanols is_a: CHEBI:15734 [Term] id: CHEBI:16133 name: cyclopentanol alt_id: CHEBI:14057 alt_id: CHEBI:23494 alt_id: CHEBI:4022 synonym: "cyclopentanol" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentanol" EXACT [IntEnz:] synonym: "Cyclopentanol" EXACT [KEGG COMPOUND:] synonym: "Cyclopentyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:96-41-3 "CAS Registry Number" xref: KEGG COMPOUND:C02020 "KEGG COMPOUND" is_a: CHEBI:23495 [Term] id: CHEBI:23866 name: dodecanols is_a: CHEBI:15734 [Term] id: CHEBI:19040 name: 1-dodecanol is_a: CHEBI:23866 [Term] id: CHEBI:23982 name: ethanols is_a: CHEBI:15734 [Term] id: CHEBI:23141 name: chloroethanols is_a: CHEBI:23982 is_a: CHEBI:36683 [Term] id: CHEBI:28200 name: 2-chloroethanol alt_id: CHEBI:1044 alt_id: CHEBI:19507 synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-Chloroethanol" EXACT [KEGG COMPOUND:] synonym: "Ethylene chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "Glycol chlorohydrin" RELATED [KEGG COMPOUND:] synonym: "C2H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-07-3 "CAS Registry Number" xref: NIST Chemistry WebBook:107-07-3 "CAS Registry Number" xref: Gmelin:25389 "Gmelin Registry Number" xref: Beilstein:878139 "Beilstein Registry Number" xref: KEGG COMPOUND:107-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C06753 "KEGG COMPOUND" xref: ChEBI:c0005 "UM-BBD compID" is_a: CHEBI:23141 [Term] id: CHEBI:28094 name: 2,2,2-trichloroethanol alt_id: CHEBI:9685 alt_id: CHEBI:27098 synonym: "2,2,2-trichloro-1-ethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trichloroethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-Trichloroethanol" EXACT [KEGG COMPOUND:] synonym: "Trichloroethanol" RELATED [KEGG COMPOUND:] synonym: "C2H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:115-20-8 "CAS Registry Number" xref: Beilstein:1697495 "Beilstein Registry Number" xref: Gmelin:2407 "Gmelin Registry Number" xref: KEGG COMPOUND:115-20-8 "CAS Registry Number" xref: KEGG COMPOUND:C07490 "KEGG COMPOUND" xref: ChemIDplus:115-20-8 "CAS Registry Number" xref: ChEBI:c0015 "UM-BBD compID" is_a: CHEBI:23141 [Term] id: CHEBI:27640 name: hentriacontan-1-ol alt_id: CHEBI:24494 alt_id: CHEBI:5657 synonym: "n-hentriacontanol" RELATED [ChemIDplus:] synonym: "Melissylalkohol" RELATED [ChEBI:] synonym: "Myricylalkohol" RELATED [ChEBI:] synonym: "Myrizylalkohol" RELATED [ChEBI:] synonym: "hentriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hentriacontanol" RELATED [KEGG COMPOUND:] synonym: "Hentriacontan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C31H64O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1793055 "Beilstein Registry Number" xref: ChemIDplus:544-86-5 "CAS Registry Number" xref: Gmelin:416298 "Gmelin Registry Number" xref: KEGG COMPOUND:544-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C08378 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:5659 is_a: CHEBI:15734 [Term] id: CHEBI:24546 name: hexadecen-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:17327 name: phytol alt_id: CHEBI:14836 alt_id: CHEBI:8193 alt_id: CHEBI:26121 synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Phytol" RELATED [ChemIDplus:] synonym: "phytol" EXACT [IntEnz:] synonym: "Phytol" EXACT [KEGG COMPOUND:] synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" RELATED [ChEBI:] synonym: "C20H40O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:150-86-7 "CAS Registry Number" xref: KEGG COMPOUND:7541-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C01389 "KEGG COMPOUND" is_a: CHEBI:24546 [Term] id: CHEBI:17790 name: methanol alt_id: CHEBI:44080 alt_id: CHEBI:6816 alt_id: CHEBI:14588 alt_id: CHEBI:25227 alt_id: CHEBI:44553 synonym: "CH3OH" RELATED [ChEBI:] synonym: "MeOH" RELATED [ChEBI:] synonym: "Methylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "carbinol" RELATED [ChemIDplus:] synonym: "methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "wood alcohol" RELATED [ChemIDplus:] synonym: "wood naphtha" RELATED [ChemIDplus:] synonym: "wood spirit" RELATED [NIST Chemistry WebBook:] synonym: "METHANOL" EXACT [MSDchem:] synonym: "Methanol" EXACT [KEGG COMPOUND:] synonym: "Methyl alcohol" RELATED [KEGG COMPOUND:] synonym: "CH4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O/c1-2/h2H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1098229 "Beilstein Registry Number" xref: Gmelin:449 "Gmelin Registry Number" xref: ChemIDplus:67-56-1 "CAS Registry Number" xref: MSDchem:MOH "MSDchem" xref: KEGG COMPOUND:67-56-1 "CAS Registry Number" xref: KEGG COMPOUND:C00132 "KEGG COMPOUND" xref: NIST Chemistry WebBook:67-56-1 "CAS Registry Number" xref: ChEBI:c0132 "UM-BBD compID" is_a: CHEBI:48360 is_a: CHEBI:15734 [Term] id: CHEBI:24712 name: hydroxymethyl group synonym: "-CH3-OH" RELATED [IUPAC:] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "serine side-chain" RELATED [ChEBI:] synonym: "CH3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17790 is_a: CHEBI:50325 relationship: is_part_of CHEBI:17822 [Term] id: CHEBI:44520 name: methoxy group alt_id: CHEBI:44519 alt_id: CHEBI:30783 synonym: "METHOXY GROUP" EXACT [MSDchem:] synonym: "-OMe" RELATED [IUPAC:] synonym: "CH3-O-" RELATED [IUPAC:] synonym: "methoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3O" RELATED FORMULA [ChEBI:] xref: MSDchem:OME "MSDchem" is_a: CHEBI:22338 relationship: is_substituent_group_from CHEBI:17790 [Term] id: CHEBI:25639 name: octadienols is_a: CHEBI:15734 [Term] id: CHEBI:26279 name: propan-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:16825 name: (R)-2-methylimino-1-phenylpropan-1-ol alt_id: CHEBI:18655 alt_id: CHEBI:314 alt_id: CHEBI:12407 synonym: "(1R)-2-(methylimino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-methylimino-1-phenylpropan-1-ol" EXACT [IntEnz:] synonym: "(R)-2-Methylimino-1-phenylpropan-1-ol" EXACT [KEGG COMPOUND:] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN=C(C)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04351 "KEGG COMPOUND" is_a: CHEBI:26279 [Term] id: CHEBI:33613 name: 2,2-bis(4-hydroxyphenyl)propan-1-ol alt_id: CHEBI:19286 alt_id: CHEBI:31066 synonym: "2,2-Bis(4-hydroxyphenyl)-1-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(1-hydroxypropane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)(c1ccc(O)cc1)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0788 "UM-BBD compID" xref: KEGG COMPOUND:142648-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C13631 "KEGG COMPOUND" is_a: CHEBI:26279 is_a: CHEBI:22901 [Term] id: CHEBI:19310 name: 2,3-dibromo-1-propanol is_a: CHEBI:26279 [Term] id: CHEBI:19678 name: 2-methyl-2-hydroxy-1-propanol is_a: CHEBI:26279 [Term] id: CHEBI:28831 name: propan-1-ol alt_id: CHEBI:26278 alt_id: CHEBI:44960 alt_id: CHEBI:8472 synonym: "n-Propylalkohol" RELATED [ChEBI:] synonym: "n-propan-1-ol" RELATED [ChemIDplus:] synonym: "ethyl carbinol" RELATED [ChemIDplus:] synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "propanol-1" RELATED [ChemIDplus:] synonym: "N-PROPANOL" RELATED [MSDchem:] synonym: "1-Hydroxypropane" RELATED [KEGG COMPOUND:] synonym: "1-Propanol" RELATED [KEGG COMPOUND:] synonym: "Ethylcarbinol" RELATED [KEGG COMPOUND:] synonym: "Optal" RELATED [KEGG COMPOUND:] synonym: "Osmosol extra" RELATED [KEGG COMPOUND:] synonym: "Propan-1-ol" EXACT [KEGG COMPOUND:] synonym: "Propane-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propanol" RELATED [KEGG COMPOUND:] synonym: "Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "UN 1274" RELATED [KEGG COMPOUND:] synonym: "n-Propanol" RELATED [KEGG COMPOUND:] synonym: "n-Propyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1098242 "Beilstein Registry Number" xref: Gmelin:25616 "Gmelin Registry Number" xref: ChemIDplus:71-23-8 "CAS Registry Number" xref: NIST Chemistry WebBook:71-23-8 "CAS Registry Number" xref: MSDchem:POL "MSDchem" xref: KEGG COMPOUND:71-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C05979 "KEGG COMPOUND" is_a: CHEBI:26279 [Term] id: CHEBI:46881 name: propoxy group synonym: "CH3-CH2-CH2-O-" RELATED [IUPAC:] synonym: "propoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "propyloxy" RELATED [ChEBI:] synonym: "C3H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22338 relationship: is_substituent_group_from CHEBI:28831 [Term] id: CHEBI:49019 name: 3-methylthiopropanol synonym: "3-(Methylthio)propyl alcohol" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropyl methyl sulfide" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-1-propanol" RELATED [ChemIDplus:] synonym: "gamma-Methylmercaptopropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Methionol" RELATED [ChemIDplus:] synonym: "C4H10OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1731208 "Beilstein Registry Number" xref: ChemIDplus:505-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:505-10-2 "CAS Registry Number" is_a: CHEBI:22327 relationship: has_functional_parent CHEBI:28831 [Term] id: CHEBI:49042 name: 3-nitropropan-1-ol synonym: "3-nitro-1-propanol" RELATED [ChemIDplus:] synonym: "3-nitropropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropanol" RELATED [ChemIDplus:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "OCCCN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1746958 "Beilstein Registry Number" xref: ChemIDplus:25182-84-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:28831 [Term] id: CHEBI:48528 name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol synonym: "OCCCc1cccc(c1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:37143 is_a: CHEBI:26279 [Term] id: CHEBI:26300 name: propenols is_a: CHEBI:15734 [Term] id: CHEBI:23120 name: 3-chloroprop-2-en-1-ol synonym: "3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5ClO" RELATED FORMULA [ChEBI:] synonym: "OCC=CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:1734872 "Beilstein Registry Number" xref: ChemIDplus:29560-84-7 "CAS Registry Number" is_a: CHEBI:26300 is_a: CHEBI:36683 [Term] id: CHEBI:28967 name: cis-3-chloroprop-2-en-1-ol alt_id: CHEBI:10473 alt_id: CHEBI:23289 synonym: "(2Z)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "cis-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-" RELATED InChI [ChEBI:] xref: Beilstein:1719554 "Beilstein Registry Number" xref: ChemIDplus:4643-05-4 "CAS Registry Number" xref: KEGG COMPOUND:C06612 "KEGG COMPOUND" xref: ChEBI:c0617 "UM-BBD compID" is_a: CHEBI:23120 [Term] id: CHEBI:28960 name: trans-3-chloroprop-2-en-1-ol alt_id: CHEBI:10710 alt_id: CHEBI:27052 synonym: "(2E)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-chloro-2-propen-1-ol" RELATED [ChemIDplus:] synonym: "(E)-3-chloroallyl alcohol" RELATED [UM-BBD:] synonym: "trans-3-chloroallyl alcohol" RELATED [ChemIDplus:] synonym: "trans-3-Chloro-2-propene-1-ol" RELATED [KEGG COMPOUND:] synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+" RELATED InChI [ChEBI:] xref: Beilstein:1719555 "Beilstein Registry Number" xref: ChemIDplus:4643-06-5 "CAS Registry Number" xref: KEGG COMPOUND:C06611 "KEGG COMPOUND" xref: ChEBI:c0613 "UM-BBD compID" is_a: CHEBI:23120 [Term] id: CHEBI:16605 name: allyl alcohol alt_id: CHEBI:2604 alt_id: CHEBI:13763 alt_id: CHEBI:19765 synonym: "2-Propenol" RELATED [ChemIDplus:] synonym: "2-Propenyl alcohol" RELATED [ChemIDplus:] synonym: "3-Hydroxypropene" RELATED [ChemIDplus:] synonym: "Vinyl carbinol" RELATED [ChemIDplus:] synonym: "Vinylcarbinol" RELATED [ChemIDplus:] synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propen-1-ol" RELATED [KEGG COMPOUND:] synonym: "Allyl alcohol" EXACT [KEGG COMPOUND:] synonym: "allyl alcohol" EXACT [IntEnz:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-18-6 "CAS Registry Number" xref: KEGG COMPOUND:107-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C02001 "KEGG COMPOUND" is_a: CHEBI:24852 is_a: CHEBI:24527 is_a: CHEBI:33282 is_a: CHEBI:24127 is_a: CHEBI:26300 [Term] id: CHEBI:26313 name: propynols is_a: CHEBI:15734 [Term] id: CHEBI:28905 name: prop-2-yn-1-ol alt_id: CHEBI:1272 alt_id: CHEBI:26277 synonym: "Acetylene carbinol" RELATED [ChemIDplus:] synonym: "Acetylenylcarbinol" RELATED [ChemIDplus:] synonym: "Methanol, ethynyl-" RELATED [ChemIDplus:] synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2-propyne" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-ol" RELATED [KEGG COMPOUND:] synonym: "1-Propyn-3-yl alcohol" RELATED [KEGG COMPOUND:] synonym: "2-Propyn-1-ol" RELATED [KEGG COMPOUND:] synonym: "2-Propynol" RELATED [KEGG COMPOUND:] synonym: "2-Propynyl alcohol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-1-propyne" RELATED [KEGG COMPOUND:] synonym: "3-Propynol" RELATED [KEGG COMPOUND:] synonym: "Ethynylcarbinol" RELATED [KEGG COMPOUND:] synonym: "NA 1986" RELATED [KEGG COMPOUND:] synonym: "Prop-2-in-1-ol" RELATED [KEGG COMPOUND:] synonym: "Prop-2-yn-1-ol" EXACT [KEGG COMPOUND:] synonym: "Prop-2-yne-1-ol" RELATED [KEGG COMPOUND:] synonym: "Propargyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Propynyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O/c1-2-3-4/h1,4H,3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-19-7 "CAS Registry Number" xref: KEGG COMPOUND:107-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C05986 "KEGG COMPOUND" is_a: CHEBI:26313 [Term] id: CHEBI:26874 name: terpenols is_a: CHEBI:15734 [Term] id: CHEBI:25411 name: monoterpenols is_a: CHEBI:26874 [Term] id: CHEBI:26876 name: terpineols is_a: CHEBI:25411 [Term] id: CHEBI:22469 name: alpha-terpineol synonym: "1-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "1-menthene-8-ol" RELATED [ChemIDplus:] synonym: "1-methyl-4-isopropyl-1-cyclohexen-8-ol" RELATED [UM-BBD:] synonym: "1-methyl-4-isopropyl-1-cyclohexene-8-ol" RELATED [ChemIDplus:] synonym: "2-(4-methyl-3-cyclohexenyl)-2-propanol" RELATED [UM-BBD:] synonym: "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-terpineol" EXACT [NIST Chemistry WebBook:] synonym: "p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "C10H18O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1906604 "Beilstein Registry Number" xref: Gmelin:406992 "Gmelin Registry Number" xref: ChemIDplus:98-55-5 "CAS Registry Number" xref: NIST Chemistry WebBook:98-55-5 "CAS Registry Number" xref: UM-BBD:c0669 "UM-BBD compID" is_a: CHEBI:26876 [Term] id: CHEBI:300 name: (R)-(+)-alpha-terpineol synonym: "(+)-p-menth-1-en-8-ol" RELATED [ChEBI:] synonym: "(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "(4R)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol" RELATED [ChemIDplus:] synonym: "(R)-(+)-alpha-Terpineol" EXACT [KEGG COMPOUND:] synonym: "2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2041428 "Beilstein Registry Number" xref: Beilstein:5729447 "Beilstein Registry Number" xref: ChemIDplus:7785-53-7 "CAS Registry Number" xref: KEGG COMPOUND:7785-53-7 "CAS Registry Number" xref: KEGG COMPOUND:C09902 "KEGG COMPOUND" is_a: CHEBI:22469 relationship: is_enantiomer_of CHEBI:128 [Term] id: CHEBI:128 name: (S)-(-)-alpha-terpineol synonym: "(-)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [ChemIDplus:] synonym: "(4S)-p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-terpineol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-(-)-p-menth-1-en-8-ol" RELATED [ChemIDplus:] synonym: "(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" RELATED [NIST Chemistry WebBook:] synonym: "(L)-alpha-Terpineol" RELATED [KEGG COMPOUND:] synonym: "2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(C)=CC1)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:10482-56-1 "CAS Registry Number" xref: KEGG COMPOUND:10482-56-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10482-56-1 "CAS Registry Number" xref: Beilstein:2325137 "Beilstein Registry Number" xref: Beilstein:3648762 "Beilstein Registry Number" xref: KEGG COMPOUND:C11393 "KEGG COMPOUND" is_a: CHEBI:22469 relationship: is_enantiomer_of CHEBI:300 [Term] id: CHEBI:33911 name: penten-1-ols is_a: CHEBI:15734 [Term] id: CHEBI:35681 name: secondary alcohols alt_id: CHEBI:13686 alt_id: CHEBI:9077 alt_id: CHEBI:8741 alt_id: CHEBI:26617 alt_id: CHEBI:13425 def: "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it." [] synonym: "secondary alcohol" RELATED [IntEnz:] synonym: "Secondary alcohol" RELATED [KEGG COMPOUND:] synonym: "R-CHOH-R'" RELATED [KEGG COMPOUND:] synonym: "CH2OR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(O)(C[*])C[*]" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00432 "KEGG COMPOUND" xref: KEGG COMPOUND:C01612 "KEGG COMPOUND" is_a: CHEBI:30879 [Term] id: CHEBI:35687 name: butan-2-ol synonym: "1-methyl-1-propanol" RELATED [ChemIDplus:] synonym: "1-methylpropyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "2-butyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxybutane" RELATED [ChemIDplus:] synonym: "s-Butylalkohol" RELATED [ChEBI:] synonym: "s-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "sec-butanol" RELATED [NIST Chemistry WebBook:] synonym: "sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "butanol-2" RELATED [NIST Chemistry WebBook:] synonym: "methylethylcarbinol" RELATED [ChemIDplus:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CCC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1686 "Gmelin Registry Number" xref: Beilstein:773649 "Beilstein Registry Number" xref: ChemIDplus:78-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:78-92-2 "CAS Registry Number" is_a: CHEBI:35681 [Term] id: CHEBI:45475 name: (2S)-butan-2-ol alt_id: CHEBI:45472 alt_id: CHEBI:35685 synonym: "2-BUTANOL" RELATED [MSDchem:] synonym: "(2S)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-butanol" RELATED [ChEBI:] synonym: "(S)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-butan-2-ol" RELATED [ChemIDplus:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:SBT "MSDchem" xref: Beilstein:1718763 "Beilstein Registry Number" xref: Gmelin:25655 "Gmelin Registry Number" xref: ChemIDplus:4221-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:4221-99-2 "CAS Registry Number" is_a: CHEBI:35687 relationship: is_enantiomer_of CHEBI:35686 [Term] id: CHEBI:35686 name: (2R)-butan-2-ol synonym: "(2R)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-(-)-sec-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-butanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:14898-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:14898-79-4 "CAS Registry Number" xref: Beilstein:1718764 "Beilstein Registry Number" xref: Gmelin:396584 "Gmelin Registry Number" is_a: CHEBI:35687 relationship: is_enantiomer_of CHEBI:45475 [Term] id: CHEBI:38000 name: uniconazole synonym: "(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol" RELATED [ChemIDplus:] synonym: "Uniconazole" EXACT [ChemIDplus:] synonym: "Uniconazole-P" RELATED [ChemIDplus:] synonym: "C15H18ClN3O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C(O)\\C(=C/c1ccc(Cl)cc1)n2cncn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+" RELATED InChI [ChEBI:] xref: Beilstein:7517240 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83657-22-1 "CAS Registry Number" is_a: CHEBI:35219 is_a: CHEBI:35727 is_a: CHEBI:35681 is_a: CHEBI:36683 [Term] id: CHEBI:18869 name: 1,2-bis(4-hydroxyphenyl)-2-propanol is_a: CHEBI:35681 [Term] id: CHEBI:17824 name: propan-2-ol alt_id: CHEBI:26280 alt_id: CHEBI:8467 alt_id: CHEBI:43588 alt_id: CHEBI:14897 synonym: "1-methylethanol" RELATED [ChemIDplus:] synonym: "1-methylethyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxypropane" RELATED [ChemIDplus:] synonym: "i-Propylalkohol" RELATED [NIST Chemistry WebBook:] synonym: "i-propanol" RELATED [NIST Chemistry WebBook:] synonym: "sec-propanol" RELATED [NIST Chemistry WebBook:] synonym: "IPA" RELATED [NIST Chemistry WebBook:] synonym: "Isopropylalkohol" RELATED [ChEBI:] synonym: "isopropyl alcohol" RELATED [ChemIDplus:] synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Propanol" RELATED [KEGG COMPOUND:] synonym: "Isopropanol" RELATED [KEGG COMPOUND:] synonym: "Propan-2-ol" EXACT [KEGG COMPOUND:] synonym: "ISOPROPYL ALCOHOL" RELATED [MSDchem:] synonym: "propan-2-ol" EXACT [IntEnz:] synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1464 "Gmelin Registry Number" xref: Beilstein:635639 "Beilstein Registry Number" xref: ChemIDplus:67-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:67-63-0 "CAS Registry Number" xref: ChEBI:c0519 "UM-BBD compID" xref: KEGG COMPOUND:67-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C01845 "KEGG COMPOUND" xref: MSDchem:IPA "MSDchem" is_a: CHEBI:35681 [Term] id: CHEBI:41617 name: (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" RELATED [MSDchem:] synonym: "C15H23NO3" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:CMZ "MSDchem" is_a: CHEBI:38785 relationship: has_functional_parent CHEBI:17824 [Term] id: CHEBI:15833 name: sulcatol alt_id: CHEBI:15133 alt_id: CHEBI:9323 alt_id: CHEBI:26817 synonym: "6-methylhept-5-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulcatol" EXACT [IntEnz:] synonym: "6-Methyl-5-hepten-2-ol" RELATED [KEGG COMPOUND:] synonym: "6-Methylhept-5-en-2-ol" RELATED [KEGG COMPOUND:] synonym: "Sulcatol" EXACT [KEGG COMPOUND:] synonym: "6-methyl-5-hepten-2-ol" RELATED [ChEBI:] synonym: "6-methylhept-5-en-2-ol" RELATED [ChEBI:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4630-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C07288 "KEGG COMPOUND" is_a: CHEBI:35681 [Term] id: CHEBI:26878 name: tertiary alcohols def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." [] synonym: "tertiary alcohol" RELATED [ChEBI:] synonym: "OC(C[*])(C[*])C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:30879 [Term] id: CHEBI:45895 name: tert-butanol alt_id: CHEBI:45893 alt_id: CHEBI:26877 synonym: "TERTIARY-BUTYL ALCOHOL" RELATED [MSDchem:] synonym: "(CH3)3C-OH" RELATED [IUPAC:] synonym: "1,1-dimethylethanol" RELATED [NIST Chemistry WebBook:] synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "t-Butylalkohol" RELATED [ChEBI:] synonym: "t-butanol" RELATED [NIST Chemistry WebBook:] synonym: "t-butyl alchohol" RELATED [NIST Chemistry WebBook:] synonym: "tert-butanol" EXACT [NIST Chemistry WebBook:] synonym: "tert-butyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylcarbinol" RELATED [NIST Chemistry WebBook:] synonym: "trimethylmethanol" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3" RELATED InChI [ChEBI:] xref: MSDchem:TBU "MSDchem" xref: Gmelin:1833 "Gmelin Registry Number" xref: ChemIDplus:75-65-0 "CAS Registry Number" xref: NIST Chemistry WebBook:75-65-0 "CAS Registry Number" xref: Beilstein:906698 "Beilstein Registry Number" xref: ChEBI:c0516 "UM-BBD compID" relationship: has_parent_hydride CHEBI:30363 is_a: CHEBI:26878 [Term] id: CHEBI:46081 name: fluconazole alt_id: CHEBI:5099 alt_id: CHEBI:46079 synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" RELATED [ChemIDplus:] synonym: "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Biozolene" RELATED [ChemIDplus:] synonym: "Diflucan" RELATED [ChemIDplus:] synonym: "Elazor" RELATED [ChemIDplus:] synonym: "Fluconazole" EXACT [KEGG DRUG:] synonym: "Triflucan" RELATED [ChemIDplus:] synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" RELATED [MSDchem:] synonym: "C13H12F2N6O" RELATED FORMULA [KEGG DRUG:] synonym: "OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" RELATED InChI [ChEBI:] xref: Beilstein:4269710 "Beilstein Registry Number" xref: ChemIDplus:86386-73-4 "CAS Registry Number" xref: KEGG DRUG:D00322 "KEGG DRUG" xref: MSDchem:TPF "MSDchem" is_a: CHEBI:35718 is_a: CHEBI:35727 is_a: CHEBI:26878 relationship: has_functional_parent CHEBI:38584 relationship: has_parent_hydride CHEBI:35550 is_a: CHEBI:37143 [Term] id: CHEBI:33853 name: phenols alt_id: CHEBI:13825 alt_id: CHEBI:25969 alt_id: CHEBI:2857 alt_id: CHEBI:13664 def: "Compounds having one or more hydroxy groups attached to a benzene or other arene ring." [] synonym: "arenols" RELATED [IUPAC:] synonym: "phenols" EXACT IUPAC_NAME [IUPAC:] synonym: "aryl alcohol" RELATED [IntEnz:] synonym: "Aryl alcohol" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01891 "KEGG COMPOUND" is_a: CHEBI:33822 [Term] id: CHEBI:34440 name: 4-nonylphenol synonym: "4-n-Nonylphenol" RELATED [KEGG COMPOUND:] synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Nonylphenol" RELATED [KEGG COMPOUND:] synonym: "p-n-Nonylphenol" RELATED [ChemIDplus:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:104-40-5 "CAS Registry Number" xref: KEGG COMPOUND:104-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C14550 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:25962 name: phenanthrol synonym: "phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthrols" RELATED [ChEBI:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:30774-95-9 "CAS Registry Number" is_a: CHEBI:25961 is_a: CHEBI:33853 [Term] id: CHEBI:27528 name: 1-phenanthrol alt_id: CHEBI:19081 alt_id: CHEBI:667 synonym: "1-hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "1-phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthren-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2c1ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] xref: Beilstein:1869717 "Beilstein Registry Number" xref: ChemIDplus:2433-56-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2433-56-9 "CAS Registry Number" xref: ChEBI:c0450 "UM-BBD compID" xref: KEGG COMPOUND:2433-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C11432 "KEGG COMPOUND" is_a: CHEBI:25962 [Term] id: CHEBI:19760 name: 2-phenanthrol synonym: "2-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "2-phenanthrenol" RELATED [ChEBI:] synonym: "phenanthren-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H" RELATED InChI [ChEBI:] xref: ChEBI:c0525 "UM-BBD compID" is_a: CHEBI:25962 [Term] id: CHEBI:20184 name: 3-phenanthrol synonym: "3-hydroxyphenanthrene" RELATED [ChEBI:] synonym: "3-phenanthrenol" RELATED [ChEBI:] synonym: "phenanthren-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2ccc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H" RELATED InChI [ChEBI:] xref: UM-BBD:605-87-8 "CAS Registry Number" xref: ChEBI:c0494 "UM-BBD compID" is_a: CHEBI:25962 [Term] id: CHEBI:20469 name: 4-phenanthrol synonym: "4-Hydroxyphenanthrene" RELATED [ChemIDplus:] synonym: "4-Phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthren-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cccc2ccc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H" RELATED InChI [ChEBI:] xref: ChemIDplus:7651-86-7 "CAS Registry Number" xref: ChEBI:c0493 "UM-BBD compID" is_a: CHEBI:25962 [Term] id: CHEBI:28820 name: 9-phenanthrol alt_id: CHEBI:20829 alt_id: CHEBI:2334 synonym: "9-phenanthrenol" RELATED [ChemIDplus:] synonym: "phenanthren-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9-Hydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "9-Phenanthrol" EXACT [KEGG COMPOUND:] synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2ccccc2c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] xref: ChemIDplus:484-17-3 "CAS Registry Number" xref: NIST Chemistry WebBook:484-17-3 "CAS Registry Number" xref: ChEBI:c0454 "UM-BBD compID" xref: KEGG COMPOUND:484-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C11430 "KEGG COMPOUND" is_a: CHEBI:25962 [Term] id: CHEBI:24727 name: hydroxynaphthalenes is_a: CHEBI:25477 is_a: CHEBI:33853 [Term] id: CHEBI:23783 name: naphthalenediols is_a: CHEBI:24727 [Term] id: CHEBI:28516 name: 1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:18888 alt_id: CHEBI:501 synonym: "1,2-Dihydroxy-1,2-dihydronaphthalene" RELATED [ChemIDplus:] synonym: "1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=Cc2ccccc2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H" RELATED InChI [ChEBI:] xref: Beilstein:2045863 "Beilstein Registry Number" xref: ChemIDplus:7234-04-0 "CAS Registry Number" xref: KEGG COMPOUND:C06205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17435 relationship: has_parent_hydride CHEBI:38142 is_a: CHEBI:23783 [Term] id: CHEBI:15561 name: cis-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:10458 alt_id: CHEBI:23271 alt_id: CHEBI:12789 alt_id: CHEBI:23265 synonym: "(1R,2S)-rel- 1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "cis-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "cis-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [UM-BBD:] synonym: "rel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "cis-1,2-dihydronaphthalene-1,2-diol" EXACT [IntEnz:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:10079827 "Beilstein Registry Number" xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" xref: UM-BBD:c0334 "UM-BBD compID" xref: ChemIDplus:31966-70-8 "CAS Registry Number" is_a: CHEBI:28516 [Term] id: CHEBI:44343 name: (1R,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:44340 alt_id: CHEBI:10826 synonym: "(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE" RELATED [MSDchem:] synonym: "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT [IntEnz:] synonym: "(1R,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:NDH "MSDchem" xref: Beilstein:1909468 "Beilstein Registry Number" xref: KEGG COMPOUND:C04314 "KEGG COMPOUND" is_a: CHEBI:15561 relationship: is_enantiomer_of CHEBI:38139 [Term] id: CHEBI:38139 name: (1S,2R)-1,2-dihydronaphthalene-1,2-diol synonym: "(1S,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5377369 "Beilstein Registry Number" is_a: CHEBI:15561 relationship: is_enantiomer_of CHEBI:44343 [Term] id: CHEBI:27039 name: trans-1,2-dihydronaphthalene-1,2-diol synonym: "(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-naphthalenediol" RELATED [ChemIDplus:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3197796 "Beilstein Registry Number" xref: ChemIDplus:771-16-4 "CAS Registry Number" is_a: CHEBI:28516 [Term] id: CHEBI:38140 name: (1R,2R)-1,2-dihydronaphthalene-1,2-diol synonym: "(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccccc2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1366285 "Beilstein Registry Number" is_a: CHEBI:27039 relationship: is_enantiomer_of CHEBI:28809 [Term] id: CHEBI:28809 name: (1S,2S)-1,2-dihydronaphthalene-1,2-diol alt_id: CHEBI:159 synonym: "(1S,2S)-1,2-dihydroxy-1,2-dihydronaphthalene" RELATED [ChEBI:] synonym: "(1S,2S)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,2S)-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccccc2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1909467 "Beilstein Registry Number" xref: KEGG COMPOUND:C04514 "KEGG COMPOUND" is_a: CHEBI:27039 relationship: is_enantiomer_of CHEBI:38140 [Term] id: CHEBI:1751 name: chromotropic acid synonym: "4,5-Dihydroxynaphthalene-2,7-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "4,5-dihydroxynaphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chromotropic acid" EXACT [KEGG COMPOUND:] synonym: "C10H8O8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/f/h13,16H" RELATED InChI [ChEBI:] xref: ChemIDplus:148-25-4 "CAS Registry Number" xref: KEGG COMPOUND:148-25-4 "CAS Registry Number" xref: Beilstein:1827764 "Beilstein Registry Number" xref: KEGG COMPOUND:C11323 "KEGG COMPOUND" is_a: CHEBI:36336 is_a: CHEBI:23783 is_a: CHEBI:47867 [Term] id: CHEBI:23269 name: cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:23267 name: cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:38136 name: 8-methylnaphthalene-1,2-diol alt_id: CHEBI:34051 alt_id: CHEBI:18892 synonym: "8-methylnaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc2ccc(O)c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C14084 "KEGG COMPOUND" xref: UM-BBD:c0715 "UM-BBD compID" relationship: has_functional_parent CHEBI:17435 is_a: CHEBI:23783 is_a: CHEBI:25324 [Term] id: CHEBI:23266 name: cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene is_a: CHEBI:24721 is_a: CHEBI:23783 [Term] id: CHEBI:38133 name: naphthalenediol is_a: CHEBI:23783 [Term] id: CHEBI:34063 name: naphthalene-1,4-diol synonym: "1,4-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,4-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "1,4-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "Naphthalene-1,4-diol" EXACT [KEGG COMPOUND:] synonym: "naphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1307689 "Beilstein Registry Number" xref: Gmelin:240851 "Gmelin Registry Number" xref: ChemIDplus:571-60-8 "CAS Registry Number" xref: KEGG COMPOUND:571-60-8 "CAS Registry Number" xref: NIST Chemistry WebBook:571-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C14785 "KEGG COMPOUND" is_a: CHEBI:38133 [Term] id: CHEBI:17435 name: naphthalene-1,2-diol alt_id: CHEBI:14639 alt_id: CHEBI:7473 alt_id: CHEBI:49554 alt_id: CHEBI:18895 synonym: "1,2-naphthohydroquinone" RELATED [ChEBI:] synonym: "beta-naphthohydroquinone" RELATED [UM-BBD:] synonym: "naphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,2-diol" EXACT [IntEnz:] synonym: "1,2-Dihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,2-Naphthalenediol" RELATED [KEGG COMPOUND:] synonym: "Naphthalene-1,2-diol" EXACT [KEGG COMPOUND:] synonym: "beta-Naphthohydroquinone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] xref: Beilstein:1908498 "Beilstein Registry Number" xref: Gmelin:241000 "Gmelin Registry Number" xref: ChemIDplus:574-00-5 "CAS Registry Number" xref: NIST Chemistry WebBook:574-00-5 "CAS Registry Number" xref: KEGG COMPOUND:574-00-5 "CAS Registry Number" xref: KEGG COMPOUND:C03012 "KEGG COMPOUND" xref: ChEBI:c0129 "UM-BBD compID" is_a: CHEBI:38133 [Term] id: CHEBI:20697 name: 6-amino-1,2-dihydroxynaphthalene relationship: has_functional_parent CHEBI:17435 [Term] id: CHEBI:42040 name: naphthalene-1,6-diol alt_id: CHEBI:42036 alt_id: CHEBI:38134 synonym: "1,6-DIHYDROXY NAPHTHALENE" RELATED [MSDchem:] synonym: "1,6-dihydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthalenediol" RELATED [ChemIDplus:] synonym: "2,5-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "2,5-naphthalenediol" RELATED [ChemIDplus:] synonym: "6-hydroxy-1-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] xref: MSDchem:DIN "MSDchem" xref: Beilstein:1939032 "Beilstein Registry Number" xref: Gmelin:563846 "Gmelin Registry Number" xref: ChemIDplus:575-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:575-44-0 "CAS Registry Number" is_a: CHEBI:38133 [Term] id: CHEBI:38135 name: naphthalene-2,3-diol synonym: "2,3-dihydroxynaphthalene" RELATED [ChemIDplus:] synonym: "2,3-naphthalenediol" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cc2ccccc2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" RELATED InChI [ChEBI:] xref: Gmelin:3807 "Gmelin Registry Number" xref: Beilstein:742375 "Beilstein Registry Number" xref: ChemIDplus:92-44-4 "CAS Registry Number" xref: NIST Chemistry WebBook:92-44-4 "CAS Registry Number" is_a: CHEBI:38133 [Term] id: CHEBI:25392 name: naphthols is_a: CHEBI:24727 [Term] id: CHEBI:29109 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol alt_id: CHEBI:11085 alt_id: CHEBI:67 alt_id: CHEBI:18462 synonym: "5-[rac-(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrobunolol" RELATED [ChemIDplus:] synonym: "dihydrobunolol" RELATED [IntEnz:] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [KEGG COMPOUND:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" RELATED [ChEBI:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@@H](O)COC1=CC=CC2=C1CCCC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:38947-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C04875 "KEGG COMPOUND" is_a: CHEBI:25392 [Term] id: CHEBI:35682 name: naphthol synonym: "hydroxynaphthalene" RELATED [ChEBI:] synonym: "naphthalenol" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthol" EXACT [IUPAC:] synonym: "C10H8O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1321-67-1 "CAS Registry Number" is_a: CHEBI:25392 [Term] id: CHEBI:10319 name: 1-naphthol synonym: "1-Naphthol" EXACT [KEGG COMPOUND:] synonym: "1-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Naphthol" RELATED [KEGG COMPOUND:] synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" RELATED InChI [ChEBI:] xref: Beilstein:1817321 "Beilstein Registry Number" xref: Gmelin:69192 "Gmelin Registry Number" xref: ChemIDplus:90-15-3 "CAS Registry Number" xref: KEGG COMPOUND:90-15-3 "CAS Registry Number" xref: NIST Chemistry WebBook:90-15-3 "CAS Registry Number" xref: KEGG COMPOUND:C11714 "KEGG COMPOUND" is_a: CHEBI:35682 [Term] id: CHEBI:10432 name: 2-naphthol synonym: "2-Naphthol" EXACT [KEGG COMPOUND:] synonym: "2-naphthalenol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxynaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "beta-naphthol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Naphthol" RELATED [KEGG COMPOUND:] synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:135-19-3 "CAS Registry Number" xref: KEGG COMPOUND:135-19-3 "CAS Registry Number" xref: NIST Chemistry WebBook:135-19-3 "CAS Registry Number" xref: Gmelin:27395 "Gmelin Registry Number" xref: Beilstein:742134 "Beilstein Registry Number" xref: KEGG COMPOUND:C11713 "KEGG COMPOUND" is_a: CHEBI:35444 is_a: CHEBI:35682 [Term] id: CHEBI:19024 name: 4-amino-3-hydroxynaphthalene-1-sulfonic acid synonym: "1-amino-2-naphthol-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "1-amino-4-sulfo-2-naphthol" RELATED [ChemIDplus:] synonym: "4-amino-3-hydroxynaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-3-hydroxynaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H9NO4S" RELATED FORMULA [ChEBI:] synonym: "Nc1c(O)cc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:116-63-2 "CAS Registry Number" xref: NIST Chemistry WebBook:116-63-2 "CAS Registry Number" xref: Gmelin:241697 "Gmelin Registry Number" xref: Beilstein:2697469 "Beilstein Registry Number" is_a: CHEBI:25435 is_a: CHEBI:36336 is_a: CHEBI:38034 relationship: has_functional_parent CHEBI:10432 [Term] id: CHEBI:30958 name: Sudan I synonym: "1-(Phenylazo)-2-naphthalenol" RELATED [ChemIDplus:] synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Phenylazo-2-naphthol" RELATED [ChemIDplus:] synonym: "1-phenylazo-beta-naphthol" RELATED [ChEBI:] synonym: "Fast Oil Orange" RELATED [ChemIDplus:] synonym: "Fast Orange" RELATED [ChemIDplus:] synonym: "Grasal Orange" RELATED [ChemIDplus:] synonym: "Soudan I" RELATED [ChemIDplus:] synonym: "Spirit Orange" RELATED [ChemIDplus:] synonym: "benzeneazo-beta-naphthol" RELATED [ChemIDplus:] synonym: "C16H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "OC1=C(\\N=N\\C2=CC=CC=C2)C3=CC=CC=C3C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+" RELATED InChI [ChEBI:] xref: ChemIDplus:842-07-9 "CAS Registry Number" is_a: CHEBI:37533 relationship: has_functional_parent CHEBI:10432 is_a: CHEBI:37959 [Term] id: CHEBI:41282 name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is_a: CHEBI:25392 is_a: CHEBI:46775 [Term] id: CHEBI:43768 name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol is_a: CHEBI:25392 is_a: CHEBI:48737 [Term] id: CHEBI:26925 name: naphthalenetetrols is_a: CHEBI:24727 [Term] id: CHEBI:18365 name: naphthalene-1,3,6,8-tetrol alt_id: CHEBI:11160 alt_id: CHEBI:515 alt_id: CHEBI:18905 synonym: "naphthalene-1,3,6,8-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-tetrahydroxynaphthalene" RELATED [IntEnz:] synonym: "1,3,6,8-Naphthalenetetrol" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrahydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(O)cc(O)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18512-30-6 "CAS Registry Number" xref: KEGG COMPOUND:C04033 "KEGG COMPOUND" is_a: CHEBI:26925 [Term] id: CHEBI:27118 name: naphthalenetriols is_a: CHEBI:24727 [Term] id: CHEBI:18393 name: naphthalene-1,3,8-triol alt_id: CHEBI:18907 alt_id: CHEBI:11161 alt_id: CHEBI:517 synonym: "naphthalene-1,3,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,8-trihydroxynaphthalene" RELATED [IntEnz:] synonym: "1,3,8-Naphthalenertriol" RELATED [KEGG COMPOUND:] synonym: "1,3,8-Trihydroxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(O)c2c(O)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01173 "KEGG COMPOUND" is_a: CHEBI:27118 [Term] id: CHEBI:34247 name: 2,6-di-tert-butyl-4-methylphenol synonym: "2,6-Bis(1,1-dimethylethyl)-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-t-butyl-4-methylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene" RELATED [ChemIDplus:] synonym: "2,6-Di-tert-butyl-4-cresol" RELATED [ChemIDplus:] synonym: "2,6-Di-tert-butyl-p-cresol" RELATED [KEGG COMPOUND:] synonym: "BHT" RELATED [KEGG COMPOUND:] synonym: "Butylated hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "Butylhydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" RELATED InChI [ChEBI:] xref: ChemIDplus:128-37-0 "CAS Registry Number" xref: KEGG COMPOUND:128-37-0 "CAS Registry Number" xref: Beilstein:1911640 "Beilstein Registry Number" xref: KEGG COMPOUND:C14693 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15882 is_a: CHEBI:33853 [Term] id: CHEBI:37507 name: anthracenols synonym: "hydroxyanthracenes" RELATED [ChEBI:] is_a: CHEBI:33853 is_a: CHEBI:46955 [Term] id: CHEBI:37088 name: anthrol synonym: "anthracenol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrol" EXACT [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71036-28-7 "CAS Registry Number" is_a: CHEBI:37507 [Term] id: CHEBI:40753 name: 9-anthrol alt_id: CHEBI:33834 alt_id: CHEBI:40747 synonym: "9-anthracenol" RELATED [ChemIDplus:] synonym: "9-anthranol" RELATED [ChemIDplus:] synonym: "9-anthrol" EXACT [ChemIDplus:] synonym: "9-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthracen-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranol" RELATED [ChemIDplus:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1c2ccccc2cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" RELATED InChI [ChEBI:] xref: Gmelin:185412 "Gmelin Registry Number" xref: Beilstein:1869416 "Beilstein Registry Number" xref: ChemIDplus:529-86-2 "CAS Registry Number" xref: MSDchem:ANF "MSDchem" is_a: CHEBI:37088 relationship: is_tautomer_of CHEBI:33835 [Term] id: CHEBI:37090 name: 1-anthrol synonym: "1-anthracenol" RELATED [ChemIDplus:] synonym: "1-anthrol" EXACT [ChemIDplus:] synonym: "1-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-anthrol" RELATED [ChemIDplus:] synonym: "alpha-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthracen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H" RELATED InChI [ChEBI:] xref: Beilstein:1869102 "Beilstein Registry Number" xref: ChemIDplus:610-50-4 "CAS Registry Number" xref: NIST Chemistry WebBook:610-50-4 "CAS Registry Number" is_a: CHEBI:37088 [Term] id: CHEBI:37091 name: 2-anthrol synonym: "2-anthracenol" RELATED [ChemIDplus:] synonym: "2-anthranol" RELATED [ChemIDplus:] synonym: "2-anthrol" EXACT [ChemIDplus:] synonym: "2-hydroxyanthracene" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyanthracene" RELATED [ChemIDplus:] synonym: "anthracen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H" RELATED InChI [ChEBI:] xref: Beilstein:1910178 "Beilstein Registry Number" xref: ChemIDplus:613-14-9 "CAS Registry Number" xref: NIST Chemistry WebBook:613-14-9 "CAS Registry Number" is_a: CHEBI:37088 [Term] id: CHEBI:37508 name: anthracenediol is_a: CHEBI:37507 [Term] id: CHEBI:37505 name: anthracenetriol synonym: "anthracenetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:37507 [Term] id: CHEBI:37504 name: anthrarobin synonym: "1,2,10-anthratriol" RELATED [ChemIDplus:] synonym: "3,4,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyanthranol" RELATED [ChemIDplus:] synonym: "anthracene-1,2,10-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "anthrarobin" EXACT [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(O)c3ccccc3cc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:3531675 "Beilstein Registry Number" xref: ChemIDplus:577-33-3 "CAS Registry Number" is_a: CHEBI:37505 [Term] id: CHEBI:2756 name: anthracene-1,8,9-triol synonym: "1,8,9-anthratriol" RELATED [ChemIDplus:] synonym: "1,8,9-trihydroxyanthracene" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-9-anthranol" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthranol" RELATED [NIST Chemistry WebBook:] synonym: "Anthralin" RELATED [KEGG COMPOUND:] synonym: "anthracene-1,8,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc2cc3cccc(O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:1976792 "Beilstein Registry Number" xref: ChemIDplus:480-22-8 "CAS Registry Number" xref: KEGG COMPOUND:480-22-8 "CAS Registry Number" xref: NIST Chemistry WebBook:480-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C06831 "KEGG COMPOUND" is_a: CHEBI:37505 relationship: is_tautomer_of CHEBI:37510 [Term] id: CHEBI:34303 name: 2-sec-butylphenol synonym: "2-(1-Methylpropyl)phenol" RELATED [KEGG COMPOUND:] synonym: "2-(2-Butyl)phenol" RELATED [ChemIDplus:] synonym: "2-(butan-2-yl)phenol" RELATED [ChEBI:] synonym: "2-sec-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "o-sec-Butylphenol" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:89-72-5 "CAS Registry Number" xref: KEGG COMPOUND:89-72-5 "CAS Registry Number" xref: NIST Chemistry WebBook:89-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C14138 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:38506 name: 2-isopropylphenol synonym: "1-Hydroxy-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "2-(1-Methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Cumenol" RELATED [ChemIDplus:] synonym: "o-Hydroxycumene" RELATED [ChemIDplus:] synonym: "o-Isopropylphenol" RELATED [ChemIDplus:] synonym: "C9H12O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1363322 "Beilstein Registry Number" xref: ChemIDplus:88-69-7 "CAS Registry Number" xref: NIST Chemistry WebBook:88-69-7 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:34656 [Term] id: CHEBI:38493 name: N'-(3-hydroxyphenyl)-N,N-dimethylformamidine synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide" RELATED [IUPAC:] synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine" RELATED [ChEBI:] synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylmethanimidamide" RELATED [IUPAC:] synonym: "C9H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C=Nc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1935349 "Beilstein Registry Number" xref: ChemIDplus:25635-97-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:38477 is_a: CHEBI:33853 [Term] id: CHEBI:38509 name: 3,5-dimethyl-4-(methylsulfanyl)phenol synonym: "3,5-Dimethyl-4-(methylthio)phenol" RELATED [ChemIDplus:] synonym: "3,5-dimethyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)-3,5-dimethylphenol" RELATED [ChemIDplus:] synonym: "4-(Methylthio)-3,5-xylenol" RELATED [ChemIDplus:] synonym: "4-Methylthio-3,5-xylenol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChEBI:] synonym: "CSc1c(C)cc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:7379-51-3 "CAS Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35683 [Term] id: CHEBI:38570 name: 2,3,5-trimethylphenol synonym: "1-Hydroxy-2,3,5-trimethylbenzene" RELATED [ChemIDplus:] synonym: "2,3,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopseudocumenol" RELATED [ChemIDplus:] synonym: "C9H12O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(C)c(C)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2042210 "Beilstein Registry Number" xref: ChemIDplus:697-82-5 "CAS Registry Number" xref: NIST Chemistry WebBook:697-82-5 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:34039 [Term] id: CHEBI:38572 name: 3,5-xylenol synonym: "1,3,5-Xylenol" RELATED [ChemIDplus:] synonym: "1,5-Dimethyl-3-hyperoxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,5-Dmp" RELATED [ChemIDplus:] synonym: "3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Sym-m-xylenol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-68-9 "CAS Registry Number" xref: NIST Chemistry WebBook:108-68-9 "CAS Registry Number" xref: Beilstein:774117 "Beilstein Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:28488 [Term] id: CHEBI:39839 name: 3,4-xylenol alt_id: CHEBI:39833 alt_id: CHEBI:38575 synonym: "1,2-Dimethyl-4-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,3,4-Xylenol" RELATED [ChemIDplus:] synonym: "3,4-DMP" RELATED [ChemIDplus:] synonym: "3,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dimethylphenol" RELATED [ChemIDplus:] synonym: "4-Hydroxy-1,2-dimethylbenzene" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [ChemIDplus:] synonym: "Cc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1099267 "Beilstein Registry Number" xref: ChemIDplus:95-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-65-8 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:28063 [Term] id: CHEBI:38622 name: 4-cyanophenol synonym: "4-Hydroxybenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Cyanophenol" RELATED [ChemIDplus:] synonym: "p-Hydroxybenzonitrile" RELATED [ChemIDplus:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(cc1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" RELATED InChI [ChEBI:] xref: Beilstein:386130 "Beilstein Registry Number" xref: ChemIDplus:767-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:767-00-0 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:38623 [Term] id: CHEBI:38681 name: 4-(methylsulfanyl)-m-cresol synonym: "3-Methyl-4-(1-methylthio)phenol" RELATED [ChemIDplus:] synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Methylthio)-m-cresol" RELATED [ChemIDplus:] synonym: "Methylthiomethylphenol" RELATED [ChemIDplus:] synonym: "C8H10OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1210322 "Beilstein Registry Number" xref: ChemIDplus:3120-74-9 "CAS Registry Number" is_a: CHEBI:35683 is_a: CHEBI:33853 relationship: has_functional_parent CHEBI:17231 [Term] id: CHEBI:38688 name: 4-(methylsulfinyl)phenol synonym: "4-(methanesulfinyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:14763-64-5 "CAS Registry Number" xref: Beilstein:1859795 "Beilstein Registry Number" is_a: CHEBI:33853 is_a: CHEBI:35813 [Term] id: CHEBI:38856 name: halophenols synonym: "halophenol" RELATED [ChEBI:] is_a: CHEBI:33853 [Term] id: CHEBI:23150 name: chlorophenols is_a: CHEBI:38856 [Term] id: CHEBI:23702 name: dichlorophenols is_a: CHEBI:23150 [Term] id: CHEBI:16738 name: 2,4-dichlorophenol alt_id: CHEBI:909 alt_id: CHEBI:11440 alt_id: CHEBI:19350 synonym: "2,4-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "2,4-dichlorophenol" EXACT [IntEnz:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:120-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:120-83-2 "CAS Registry Number" xref: Gmelin:261170 "Gmelin Registry Number" xref: Beilstein:742467 "Beilstein Registry Number" xref: KEGG COMPOUND:120-83-2 "CAS Registry Number" xref: KEGG COMPOUND:C02625 "KEGG COMPOUND" xref: ChEBI:c0289 "UM-BBD compID" is_a: CHEBI:23702 [Term] id: CHEBI:38873 name: prothiofos synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate" RELATED [IUPAC:] synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorodithionate" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlorpropaphos" RELATED [ChemIDplus:] synonym: "Prothiophos" RELATED [ChemIDplus:] synonym: "Tokuthion" RELATED [NIST Chemistry WebBook:] synonym: "C11H15Cl2O2PS2" RELATED FORMULA [ChemIDplus:] synonym: "CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1998314 "Beilstein Registry Number" xref: ChemIDplus:34643-46-4 "CAS Registry Number" xref: NIST Chemistry WebBook:34643-46-4 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:37733 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:16738 [Term] id: CHEBI:27929 name: 2,5-dichlorophenol alt_id: CHEBI:933 alt_id: CHEBI:19377 synonym: "2,5-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-DCP" RELATED [KEGG COMPOUND:] synonym: "2,5-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(Cl)C=CC(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:583-78-8 "CAS Registry Number" xref: NIST Chemistry WebBook:583-78-8 "CAS Registry Number" xref: KEGG COMPOUND:583-78-8 "CAS Registry Number" xref: KEGG COMPOUND:C06602 "KEGG COMPOUND" xref: ChEBI:c0545 "UM-BBD compID" is_a: CHEBI:23702 [Term] id: CHEBI:28457 name: 2,6-dichlorophenol alt_id: CHEBI:19395 alt_id: CHEBI:946 synonym: "2,6-dichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DCP" RELATED [ChEBI:] synonym: "2,6-dichlorophenol" EXACT [ChEBI:] synonym: "2,6-Dichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(Cl)C=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:87-65-0 "CAS Registry Number" xref: ChEBI:c0329 "UM-BBD compID" xref: KEGG COMPOUND:87-65-0 "CAS Registry Number" xref: KEGG COMPOUND:C07096 "KEGG COMPOUND" is_a: CHEBI:23702 [Term] id: CHEBI:17642 name: pentachlorophenol alt_id: CHEBI:14745 alt_id: CHEBI:49821 alt_id: CHEBI:7971 alt_id: CHEBI:25871 synonym: "2,3,4,5,6-pentachlorophenol" RELATED [NIST Chemistry WebBook:] synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachlorophenol" EXACT [IntEnz:] synonym: "PENTACHLOROPHENOL" EXACT [MSDchem:] synonym: "PCP" RELATED [KEGG COMPOUND:] synonym: "Pentachlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6HCl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" RELATED InChI [ChEBI:] xref: Gmelin:102794 "Gmelin Registry Number" xref: ChemIDplus:1285380 "Beilstein Registry Number" xref: NIST Chemistry WebBook:87-86-5 "CAS Registry Number" xref: MSDchem:PCI "MSDchem" xref: KEGG COMPOUND:87-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C02575 "KEGG COMPOUND" xref: ChemIDplus:87-86-5 "CAS Registry Number" xref: UM-BBD:c0326 "UM-BBD compID" relationship: has_functional_parent CHEBI:47136 is_a: CHEBI:23150 [Term] id: CHEBI:27102 name: trichlorophenols is_a: CHEBI:23150 [Term] id: CHEBI:28520 name: 2,4,5-trichlorophenol alt_id: CHEBI:896 alt_id: CHEBI:19330 alt_id: CHEBI:49904 synonym: "2,4,5-TCP" RELATED [ChemIDplus:] synonym: "2,4,5-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" RELATED InChI [ChEBI:] xref: Gmelin:102425 "Gmelin Registry Number" xref: Beilstein:607569 "Beilstein Registry Number" xref: ChemIDplus:95-95-4 "CAS Registry Number" xref: NIST Chemistry WebBook:95-95-4 "CAS Registry Number" xref: KEGG COMPOUND:95-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C07101 "KEGG COMPOUND" xref: ChEBI:c0362 "UM-BBD compID" is_a: CHEBI:27102 [Term] id: CHEBI:28755 name: 2,4,6-trichlorophenol alt_id: CHEBI:898 alt_id: CHEBI:19334 synonym: "1,3,5-Trichloro-2-hydroxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-TCP" RELATED [UM-BBD:] synonym: "2,4,6-trichlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Trichlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" RELATED InChI [ChEBI:] xref: Gmelin:3766 "Gmelin Registry Number" xref: Beilstein:776729 "Beilstein Registry Number" xref: ChemIDplus:88-06-2 "CAS Registry Number" xref: NIST Chemistry WebBook:88-06-2 "CAS Registry Number" xref: KEGG COMPOUND:88-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C07098 "KEGG COMPOUND" xref: ChEBI:c0330 "UM-BBD compID" is_a: CHEBI:27102 [Term] id: CHEBI:38857 name: monochlorophenols synonym: "monochlorophenol" RELATED [ChEBI:] is_a: CHEBI:23150 [Term] id: CHEBI:38855 name: 3-chlorophenol alt_id: CHEBI:30397 alt_id: CHEBI:49405 alt_id: CHEBI:34330 synonym: "3-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-chlorophenol" RELATED [ChEBI:] synonym: "3-CHLOROPHENOL" EXACT [MSDchem:] synonym: "3-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-43-0 "CAS Registry Number" xref: NIST Chemistry WebBook:108-43-0 "CAS Registry Number" xref: Beilstein:1634401 "Beilstein Registry Number" xref: Gmelin:2880 "Gmelin Registry Number" xref: MSDchem:3CH "MSDchem" xref: KEGG COMPOUND:108-43-0 "CAS Registry Number" xref: KEGG COMPOUND:C14270 "KEGG COMPOUND" is_a: CHEBI:38857 [Term] id: CHEBI:28078 name: 4-chlorophenol alt_id: CHEBI:1807 alt_id: CHEBI:20340 synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chlorophenol" RELATED [ChEBI:] synonym: "4-Chlorophenol" EXACT [KEGG COMPOUND:] synonym: "Parachlorophenol" RELATED [KEGG COMPOUND:] synonym: "p-Chlorophenol" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:106-48-9 "CAS Registry Number" xref: NIST Chemistry WebBook:106-48-9 "CAS Registry Number" xref: Gmelin:2902 "Gmelin Registry Number" xref: Beilstein:507004 "Beilstein Registry Number" xref: KEGG COMPOUND:106-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C02124 "KEGG COMPOUND" xref: ChEBI:c0295 "UM-BBD compID" is_a: CHEBI:38857 [Term] id: CHEBI:33624 name: bromophenols is_a: CHEBI:38856 [Term] id: CHEBI:33625 name: dibromophenols is_a: CHEBI:33624 relationship: has_functional_parent CHEBI:37147 [Term] id: CHEBI:19391 name: 2,6-dibromophenol synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2O" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Br)cccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:1006446 "Gmelin Registry Number" xref: Beilstein:2043614 "Beilstein Registry Number" xref: ChemIDplus:608-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:608-33-3 "CAS Registry Number" xref: ChEBI:c0533 "UM-BBD compID" is_a: CHEBI:22926 is_a: CHEBI:33625 relationship: has_functional_parent CHEBI:37151 [Term] id: CHEBI:1395 name: 3,5-dibromo-4-hydroxybenzoic acid synonym: "3,5-Dibromo-4-hydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3,5-dibromo-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bromoxynylbenzoic acid" RELATED [ChemIDplus:] synonym: "C7H4Br2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2416147 "Beilstein Registry Number" xref: ChemIDplus:3337-62-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3337-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C03925 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:27544 relationship: has_functional_parent CHEBI:19391 [Term] id: CHEBI:17192 name: 3,5-dibromo-4-hydroxybenzonitrile alt_id: CHEBI:1396 alt_id: CHEBI:11706 alt_id: CHEBI:19898 synonym: "2,6-dibromo-4-cyanophenol" RELATED [NIST Chemistry WebBook:] synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "bromoxynil" RELATED [ChemIDplus:] synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG COMPOUND:] synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT [IntEnz:] synonym: "C7H3Br2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Br)cc(cc1Br)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" RELATED InChI [ChEBI:] xref: Gmelin:1473439 "Gmelin Registry Number" xref: ChemIDplus:1689-84-5 "CAS Registry Number" xref: ChemIDplus:2364039 "Beilstein Registry Number" xref: KEGG COMPOUND:1689-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C04178 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1689-84-5 "CAS Registry Number" xref: ChEBI:c0480 "UM-BBD compID" relationship: has_functional_parent CHEBI:19391 is_a: CHEBI:24730 [Term] id: CHEBI:28128 name: 3,5-dibromo-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1397 alt_id: CHEBI:19899 synonym: "3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dibromo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2654920 "Beilstein Registry Number" xref: KEGG COMPOUND:C04285 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:19391 [Term] id: CHEBI:3023 name: benzbromarone synonym: "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone" RELATED [ChemIDplus:] synonym: "Benzbromarone" EXACT [KEGG DRUG:] synonym: "Uroleap (TN)" RELATED [KEGG DRUG:] synonym: "C17H12Br2O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:273668 "Beilstein Registry Number" xref: ChemIDplus:3562-84-3 "CAS Registry Number" xref: KEGG DRUG:3562-84-3 "CAS Registry Number" xref: KEGG DRUG:D01056 "KEGG DRUG" is_a: CHEBI:17087 relationship: has_functional_parent CHEBI:19391 is_a: CHEBI:38830 [Term] id: CHEBI:24863 name: iodophenol synonym: "iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] is_a: CHEBI:38856 is_a: CHEBI:37142 [Term] id: CHEBI:16706 name: 2-iodophenol alt_id: CHEBI:19665 alt_id: CHEBI:11602 alt_id: CHEBI:1174 synonym: "2-Jodphenol" RELATED [ChEBI:] synonym: "2-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Jodphenol" RELATED [ChEBI:] synonym: "o-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "2-iodophenol" EXACT [IntEnz:] synonym: "2-Iodophenol" EXACT [KEGG COMPOUND:] synonym: "C6H5IO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1I" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1855300 "Beilstein Registry Number" xref: Gmelin:406034 "Gmelin Registry Number" xref: ChemIDplus:533-58-4 "CAS Registry Number" xref: NIST Chemistry WebBook:533-58-4 "CAS Registry Number" xref: KEGG COMPOUND:533-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01874 "KEGG COMPOUND" is_a: CHEBI:24863 [Term] id: CHEBI:33439 name: 3-iodophenol synonym: "3-Jodphenol" RELATED [ChemIDplus:] synonym: "3-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Jodphenol" RELATED [ChEBI:] synonym: "m-hydroxyiodobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:2039304 "Beilstein Registry Number" xref: ChemIDplus:626-02-8 "CAS Registry Number" xref: NIST Chemistry WebBook:626-02-8 "CAS Registry Number" is_a: CHEBI:24863 [Term] id: CHEBI:43521 name: 4-iodophenol alt_id: CHEBI:33438 alt_id: CHEBI:43518 synonym: "4-Jodphenol" RELATED [ChEBI:] synonym: "4-hydroxyphenyl iodide" RELATED [ChemIDplus:] synonym: "4-iodophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Jodphenol" RELATED [ChEBI:] synonym: "p-hydroxyiodobenzene" RELATED [ChemIDplus:] synonym: "p-iodophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-IODOPHENOL" EXACT [MSDchem:] synonym: "C6H5IO" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(I)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" RELATED InChI [ChEBI:] xref: Beilstein:1904544 "Beilstein Registry Number" xref: Gmelin:278758 "Gmelin Registry Number" xref: ChemIDplus:540-38-5 "CAS Registry Number" xref: NIST Chemistry WebBook:540-38-5 "CAS Registry Number" xref: MSDchem:IOL "MSDchem" is_a: CHEBI:24863 [Term] id: CHEBI:38852 name: 4-bromo-2-chlorophenol synonym: "2-Chloro-4-bromophenol" RELATED [NIST Chemistry WebBook:] synonym: "4-bromo-2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4BrClO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(Br)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" RELATED InChI [ChEBI:] xref: Beilstein:2042867 "Beilstein Registry Number" xref: ChemIDplus:3964-56-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3964-56-5 "CAS Registry Number" is_a: CHEBI:38856 [Term] id: CHEBI:38862 name: 4-(methylsulfanyl)phenol synonym: "4-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylmercaptophenol" RELATED [ChemIDplus:] synonym: "p-(Methylthio)phenol" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl methyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxythioanisole" RELATED [NIST Chemistry WebBook:] synonym: "C7H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1073-72-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1073-72-9 "CAS Registry Number" xref: Beilstein:2041507 "Beilstein Registry Number" is_a: CHEBI:35683 is_a: CHEBI:33853 [Term] id: CHEBI:38858 name: propaphos synonym: "4-(methylsulfanyl)phenyl dipropyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylthiophenyl dipropyl phosphate" RELATED [ChemIDplus:] synonym: "C13H21O4PS" RELATED FORMULA [ChemIDplus:] synonym: "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2990614 "Beilstein Registry Number" xref: ChemIDplus:7292-16-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:25708 is_a: CHEBI:38861 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:38862 [Term] id: CHEBI:38957 name: 4,4'-thiodiphenol synonym: "4,4'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(4-oxyphenyl)sulfide" RELATED [ChemIDplus:] synonym: "p,p'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus:] synonym: "C12H10O2S" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc(Sc2ccc(O)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" RELATED InChI [ChEBI:] xref: Beilstein:2050739 "Beilstein Registry Number" xref: ChemIDplus:2664-63-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2664-63-3 "CAS Registry Number" is_a: CHEBI:33853 relationship: has_parent_hydride CHEBI:38959 [Term] id: CHEBI:34444 name: 4-tert-butylphenol synonym: "4-(1,1-Dimethylethyl)phenol" RELATED [ChemIDplus:] synonym: "4-tert-butylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-tert-Butylphenol" EXACT [KEGG COMPOUND:] synonym: "Butylphen" RELATED [KEGG COMPOUND:] synonym: "p-t-Butyl phenol" RELATED [ChemIDplus:] synonym: "p-tert-Butylphenol" RELATED [ChemIDplus:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1817334 "Beilstein Registry Number" xref: ChemIDplus:98-54-4 "CAS Registry Number" xref: KEGG COMPOUND:98-54-4 "CAS Registry Number" xref: KEGG COMPOUND:C14200 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:39368 name: halfenprox synonym: "1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H23BrF2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(COCc1cccc(Oc2ccccc2)c1)c3ccc(OC(F)(F)Br)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111872-58-3 "CAS Registry Number" is_a: CHEBI:39369 is_a: CHEBI:39351 relationship: has_functional_parent CHEBI:34444 [Term] id: CHEBI:39394 name: 4-(trimethylsilyl)phenol synonym: "4-(trimethylsilyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Trimethylsilylphenol" RELATED [ChemIDplus:] synonym: "C9H14OSi" RELATED FORMULA [ChemIDplus:] synonym: "C[Si](C)(C)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13132-25-7 "CAS Registry Number" xref: Beilstein:2935809 "Beilstein Registry Number" is_a: CHEBI:33853 is_a: CHEBI:25713 [Term] id: CHEBI:39393 name: silafluofen synonym: "(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H29FO2Si" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1ccc(cc1)[Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:105024-66-6 "CAS Registry Number" is_a: CHEBI:39351 relationship: has_functional_parent CHEBI:39394 [Term] id: CHEBI:46885 name: 2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole alt_id: CHEBI:43169 alt_id: CHEBI:43085 is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:33853 is_a: CHEBI:46920 [Term] id: CHEBI:45348 name: 3-\{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl\}phenol is_a: CHEBI:46908 is_a: CHEBI:46848 is_a: CHEBI:33853 is_a: CHEBI:46920 [Term] id: CHEBI:39921 name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol is_a: CHEBI:38830 is_a: CHEBI:33853 [Term] id: CHEBI:2760 name: 3,4,5-trimethoxyphenol synonym: "3,4,5-Trimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "3,4,5-trimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Antiarol" RELATED [KEGG COMPOUND:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:642-71-7 "CAS Registry Number" xref: KEGG COMPOUND:642-71-7 "CAS Registry Number" xref: NIST Chemistry WebBook:642-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C10765 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:44532 name: (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-\{[2-(4-hydroxyphenyl)ethyl]carbamoyl\}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate is_a: CHEBI:48338 is_a: CHEBI:33853 is_a: CHEBI:29347 is_a: CHEBI:35285 [Term] id: CHEBI:40736 name: 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol is_a: CHEBI:48337 is_a: CHEBI:33853 [Term] id: CHEBI:2311 name: Oplophorus luciferin synonym: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oplophorus luciferin" EXACT [KEGG COMPOUND:] synonym: "coelenterate luciferin" RELATED [ChEBI:] synonym: "coelenterazine" RELATED [ChEBI:] synonym: "Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c5ccc(O)cc5)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2" RELATED InChI [ChEBI:] xref: Beilstein:902535 "Beilstein Registry Number" xref: KEGG COMPOUND:C15037 "KEGG COMPOUND" is_a: CHEBI:25078 relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:33853 is_a: CHEBI:37847 [Term] id: CHEBI:41487 name: oxidized Oplophorus luciferin alt_id: CHEBI:37849 alt_id: CHEBI:41481 synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H21N3O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)-c4ccc(O)cc4)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)/f/h28H" RELATED InChI [ChEBI:] xref: Beilstein:768363 "Beilstein Registry Number" is_a: CHEBI:25747 relationship: has_functional_parent CHEBI:2311 is_a: CHEBI:38314 [Term] id: CHEBI:41712 name: 2-hydroperoxycoelenterazine relationship: has_functional_parent CHEBI:2311 is_a: CHEBI:37847 is_a: CHEBI:35924 [Term] id: CHEBI:41738 name: 2-hydroxycoelenterazine is_a: CHEBI:37847 relationship: has_functional_parent CHEBI:2311 [Term] id: CHEBI:16531 name: Renilla luciferin alt_id: CHEBI:12732 alt_id: CHEBI:8804 alt_id: CHEBI:22006 synonym: "2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Renilla luciferin" EXACT [IntEnz:] synonym: "Renilla luciferin" EXACT [KEGG COMPOUND:] synonym: "renillluciferin" RELATED [ChEBI:] synonym: "C26H21N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C2=CN3C(=O)C(Cc4ccccc4)=NC3=C(Cc5ccccc5)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2" RELATED InChI [ChEBI:] xref: Beilstein:768360 "Beilstein Registry Number" xref: KEGG COMPOUND:C00982 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37846 is_a: CHEBI:33853 is_a: CHEBI:37847 is_a: CHEBI:25078 [Term] id: CHEBI:17959 name: oxidized Renilla luciferin alt_id: CHEBI:7830 alt_id: CHEBI:14712 alt_id: CHEBI:25745 synonym: "N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Renilla luciferin" EXACT [KEGG COMPOUND:] synonym: "oxidized Renilla luciferin" EXACT [IntEnz:] synonym: "C25H21N3O2" RELATED FORMULA [ChEBI:] synonym: "OC1=CC=C(C=C1)C2=NC(CC3=CC=CC=C3)=C(NC(=O)CC4=CC=CC=C4)N=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03717 "KEGG COMPOUND" is_a: CHEBI:38314 is_a: CHEBI:25747 relationship: has_functional_parent CHEBI:16531 [Term] id: CHEBI:46156 name: (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 is_a: CHEBI:33853 [Term] id: CHEBI:17147 name: 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one alt_id: CHEBI:2027 alt_id: CHEBI:12105 alt_id: CHEBI:20541 synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [IntEnz:] synonym: "5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "C10H8ClN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=C(Cl)C(=O)N(N=C1)C2=CC=CC(O)=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04798 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:33853 is_a: CHEBI:26414 [Term] id: CHEBI:40421 name: 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol is_a: CHEBI:38669 is_a: CHEBI:33853 [Term] id: CHEBI:41490 name: 3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino\}phenol is_a: CHEBI:33853 is_a: CHEBI:38338 is_a: CHEBI:38418 [Term] id: CHEBI:39650 name: 3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino\}pyrimidin-4-yl]amino\}-4-methylphenol is_a: CHEBI:33853 is_a: CHEBI:38338 is_a: CHEBI:22715 [Term] id: CHEBI:41583 name: 4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl\}amino)phenol is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:33853 [Term] id: CHEBI:44535 name: (4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is_a: CHEBI:38312 is_a: CHEBI:33853 [Term] id: CHEBI:43279 name: 4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol is_a: CHEBI:46884 is_a: CHEBI:38261 is_a: CHEBI:33853 [Term] id: CHEBI:42292 name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:48616 is_a: CHEBI:33853 is_a: CHEBI:48737 [Term] id: CHEBI:855 name: 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol" RELATED [KEGG COMPOUND:] synonym: "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole" RELATED [ChEBI:] synonym: "decarboxydeferasirox" RELATED [ChEBI:] synonym: "C20H15N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(C=CC=C1)C2=NN(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H" RELATED InChI [ChEBI:] xref: Beilstein:4541552 "Beilstein Registry Number" xref: KEGG COMPOUND:C11569 "KEGG COMPOUND" is_a: CHEBI:35727 is_a: CHEBI:33853 [Term] id: CHEBI:49005 name: deferasirox synonym: "4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Exjade" RELATED BRAND_NAME [DrugBank:] synonym: "ICL 670" RELATED [ChemIDplus:] synonym: "ICL 670A" RELATED [ChemIDplus:] synonym: "deferasirox" RELATED INN [ChEBI:] synonym: "deferasiroxum" RELATED INN [ChemIDplus:] synonym: "C21H15N3O4" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccc(cc1)-n2nc(nc2-c3ccccc3O)-c4ccccc4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:201530-41-8 "CAS Registry Number" xref: Beilstein:8442898 "Beilstein Registry Number" xref: DrugBank:DB01609 "DrugBank" relationship: has_functional_parent CHEBI:855 is_a: CHEBI:38157 [Term] id: CHEBI:44915 name: propofol alt_id: CHEBI:44914 alt_id: CHEBI:8495 synonym: "Diprivan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Disoprivan" RELATED BRAND_NAME [DrugBank:] synonym: "Disoprofol" RELATED BRAND_NAME [DrugBank:] synonym: "Propofolum" RELATED [ChemIDplus:] synonym: "Rapinovet" RELATED BRAND_NAME [DrugBank:] synonym: "propofol" RELATED INN [KEGG DRUG:] synonym: "2,6-BIS(1-METHYLETHYL)PHENOL" RELATED [MSDchem:] synonym: "2,6-Diisopropylphenol" RELATED [KEGG COMPOUND:] synonym: "2,6-bis(1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2,6-bis(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Disoprofol" RELATED [ChemIDplus:] synonym: "Propofol" EXACT [KEGG COMPOUND:] synonym: "C12H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=CC(C(C)C)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" RELATED InChI [ChEBI:] xref: KEGG DRUG:D00549 "KEGG DRUG" xref: DrugBank:DB00818 "DrugBank" xref: MSDchem:PFL "MSDchem" xref: ChemIDplus:2078-54-8 "CAS Registry Number" xref: KEGG COMPOUND:2078-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2078-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C07523 "KEGG COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:38877 [Term] id: CHEBI:2369 name: abyssinone VI synonym: "(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone VI" EXACT [KEGG COMPOUND:] synonym: "C25H28O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\Cc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(C\\C=C(\\C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:77263-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C08573 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:26248 name: prenyl group synonym: "3-methyl-2-butenyl group" RELATED [ChEBI:] synonym: "3-methylbut-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9" RELATED FORMULA [ChEBI:] is_a: CHEBI:26249 is_a: CHEBI:37614 relationship: is_part_of CHEBI:2369 relationship: is_part_of CHEBI:2368 [Term] id: CHEBI:2368 name: abyssinone V synonym: "(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone V" EXACT [KEGG COMPOUND:] synonym: "Abyssinone-V" RELATED [ChemIDplus:] synonym: "C25H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\Cc1cc(cc(C\\C=C(/C)C)c1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:77263-11-7 "CAS Registry Number" xref: KEGG COMPOUND:77263-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C09319 "KEGG COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:38739 [Term] id: CHEBI:1233 name: 6-hydroxy-2-octaprenylphenol synonym: "2-Octaprenyl-6-hydroxyphenol" RELATED [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H70O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05811 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1235 name: 6-methoxy-2-octaprenylphenol synonym: "2-Octaprenyl-6-methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H72O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05812 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1107 name: 2-hexaprenyl-6-hydroxyphenol synonym: "2-Hexaprenyl-6-hydroxyphenol" EXACT [KEGG COMPOUND:] synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H54O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05801 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1109 name: 2-hexaprenyl-6-methoxyphenol synonym: "2-Hexaprenyl-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H56O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05802 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:1110 name: 2-hexaprenylphenol synonym: "2-Hexaprenylphenol" EXACT [KEGG COMPOUND:] synonym: "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H54O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05800 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:31084 name: 2-iodo-6-methoxyphenol synonym: "2-Iodo-6-methoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2-iodo-6-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7IO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(I)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:5503080 "Beilstein Registry Number" xref: KEGG COMPOUND:C12251 "KEGG COMPOUND" is_a: CHEBI:33853 is_a: CHEBI:37142 [Term] id: CHEBI:22901 name: bisphenols def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone)." [] is_a: CHEBI:33853 [Term] id: CHEBI:22931 name: bromobisphenols is_a: CHEBI:22926 is_a: CHEBI:22901 [Term] id: CHEBI:33217 name: 3,3',5,5'-tetrabromobisphenol A alt_id: CHEBI:32196 alt_id: CHEBI:19864 synonym: "2,2',6,6'-Tetrabromobisphenol A" RELATED [ChemIDplus:] synonym: "2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" RELATED [ChemIDplus:] synonym: "3,3',5,5'-Tetrabromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "Tetrabromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "C15H12Br4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:79-94-7 "CAS Registry Number" xref: KEGG COMPOUND:79-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C13620 "KEGG COMPOUND" xref: ChEBI:c0763 "UM-BBD compID" is_a: CHEBI:22931 [Term] id: CHEBI:33218 name: 3,3',5-tribromobisphenol A alt_id: CHEBI:32257 alt_id: CHEBI:19865 synonym: "2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol" RELATED [ChemIDplus:] synonym: "2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5-Tribromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "Tribromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "C15H13Br3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:6386-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C13621 "KEGG COMPOUND" xref: ChEBI:c0768 "UM-BBD compID" is_a: CHEBI:22931 [Term] id: CHEBI:33220 name: 3-monobromobisphenol A alt_id: CHEBI:31863 alt_id: CHEBI:20143 synonym: "2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Monobromobisphenol A" RELATED [UM-BBD:] synonym: "3-Monobromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "Monobromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "C15H15BrO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C(Br)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6073-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C13623 "KEGG COMPOUND" xref: ChEBI:c0770 "UM-BBD compID" is_a: CHEBI:22931 [Term] id: CHEBI:23685 name: dibromobisphenols is_a: CHEBI:22931 [Term] id: CHEBI:33219 name: 3,3'-dibromobisphenol A alt_id: CHEBI:31478 alt_id: CHEBI:19866 synonym: "2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol" RELATED [UM-BBD:] synonym: "4,4'-(propane-2,2-diyl)bis(2-bromophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-Dibromobisphenol A" EXACT [KEGG COMPOUND:] synonym: "Dibromobisphenol A" RELATED [KEGG COMPOUND:] synonym: "C15H14Br2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C1=CC=C(O)C(Br)=C1)C2=CC(Br)=C(O)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:23685 [Term] id: CHEBI:33216 name: bisphenol A alt_id: CHEBI:31295 alt_id: CHEBI:47094 alt_id: CHEBI:22900 synonym: "2,2-Bis(p-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "2,2-Di(4-hydroxyphenyl)propane" RELATED [ChemIDplus:] synonym: "2,2-Di(4-phenylol)propane" RELATED [ChemIDplus:] synonym: "4,4'-(1-Methylethylidene)bisphenol" RELATED [ChemIDplus:] synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Bisphenol A" RELATED [ChemIDplus:] synonym: "4,4'-Isopropylidenediphenol" RELATED [ChemIDplus:] synonym: "2,2-Bis(4-Hydroxyphenyl)propane" RELATED [KEGG COMPOUND:] synonym: "Bisphenol A" EXACT [KEGG COMPOUND:] synonym: "C15H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1ccc(O)cc1)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:80-05-7 "CAS Registry Number" xref: NIST Chemistry WebBook:80-05-7 "CAS Registry Number" xref: KEGG COMPOUND:80-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C13624 "KEGG COMPOUND" xref: ChEBI:c0764 "UM-BBD compID" is_a: CHEBI:22901 [Term] id: CHEBI:31133 name: 5-hydroxybisphenol A synonym: "4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol" RELATED [IUPAC:] synonym: "4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxybisphenol" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxybisphenol A" EXACT [KEGG COMPOUND:] synonym: "BPA catechol" RELATED [ChEBI:] synonym: "BPAcatechol" RELATED [KEGG COMPOUND:] synonym: "catechol-BPA" RELATED [ChEBI:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C1=CC=C(O)C=C1)C2=CC(O)=C(O)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:79371-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C13626 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33216 [Term] id: CHEBI:19287 name: 2,2-bis(4-hydroxyphenyl)propanoic acid synonym: "2,2-bis(4-Hydroxyphenyl)-propanoic acid" RELATED [UM-BBD:] synonym: "2,2-bis(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(c1ccc(O)cc1)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:2698705 "Beilstein Registry Number" xref: ChEBI:c0789 "UM-BBD compID" is_a: CHEBI:22901 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:41922 name: diethylstilbestrol alt_id: CHEBI:41920 alt_id: CHEBI:4531 synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" RELATED [ChemIDplus:] synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" RELATED [NIST Chemistry WebBook:] synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST Chemistry WebBook:] synonym: "Diethylstilbestrol" EXACT [KEGG COMPOUND:] synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C(c1ccc(O)cc1)=C(\\CC)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] xref: ChemIDplus:2056095 "Beilstein Registry Number" xref: ChemIDplus:56-53-1 "CAS Registry Number" xref: KEGG COMPOUND:56-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C07620 "KEGG COMPOUND" is_a: CHEBI:22901 [Term] id: CHEBI:28591 name: guaiacol alt_id: CHEBI:5549 alt_id: CHEBI:24434 synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "2-Hydroxyanisole" RELATED [ChemIDplus:] synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Catechol monomethyl ether" RELATED [KEGG COMPOUND:] synonym: "Guaiacol" EXACT [KEGG COMPOUND:] synonym: "o-Methoxyphenol" RELATED [KEGG COMPOUND:] synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:90-05-1 "CAS Registry Number" xref: KEGG COMPOUND:90-05-1 "CAS Registry Number" xref: KEGG COMPOUND:C01502 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:25562 name: nitrophenols is_a: CHEBI:33853 [Term] id: CHEBI:39352 name: dinitrophenol synonym: "dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25550-58-7 "CAS Registry Number" is_a: CHEBI:25562 [Term] id: CHEBI:42017 name: 2,4-dinitrophenol alt_id: CHEBI:42013 alt_id: CHEBI:918 synonym: "1-hydroxy-2,4-dinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4-DNP" RELATED [NIST Chemistry WebBook:] synonym: "2,4-Dinitrophenol" EXACT [KEGG COMPOUND:] synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:103005 "Gmelin Registry Number" xref: Beilstein:1246142 "Beilstein Registry Number" xref: ChemIDplus:51-28-5 "CAS Registry Number" xref: KEGG COMPOUND:51-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:51-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C02496 "KEGG COMPOUND" is_a: CHEBI:39352 [Term] id: CHEBI:39349 name: 4,6-dinitro-o-cresol synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dinitro-2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "4,6-dinitro-o-cresol" EXACT [NIST Chemistry WebBook:] synonym: "6-methyl-2,4-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "Antinonnin" RELATED [NIST Chemistry WebBook:] synonym: "DNOC" RELATED [ChemIDplus:] synonym: "C7H6N2O5" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(cc(c1O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2054389 "Beilstein Registry Number" xref: ChemIDplus:534-52-1 "CAS Registry Number" xref: NIST Chemistry WebBook:534-52-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:28054 relationship: has_functional_parent CHEBI:42017 is_a: CHEBI:39363 is_a: CHEBI:39415 is_a: CHEBI:24127 is_a: CHEBI:24527 [Term] id: CHEBI:39354 name: 2,3-dinitrophenol synonym: "2,3-DNP" RELATED [ChemIDplus:] synonym: "2,3-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:131632 "Gmelin Registry Number" xref: ChemIDplus:2213580 "Beilstein Registry Number" xref: ChemIDplus:66-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:66-56-8 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:40810 name: 2,5-dinitrophenol alt_id: CHEBI:39356 alt_id: CHEBI:40806 synonym: "2,5-DNP" RELATED [ChemIDplus:] synonym: "2,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(ccc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:102981 "Gmelin Registry Number" xref: ChemIDplus:1913411 "Beilstein Registry Number" xref: ChemIDplus:329-71-5 "CAS Registry Number" xref: NIST Chemistry WebBook:329-71-5 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39357 name: 2,6-dinitrophenol synonym: "2,6-DNP" RELATED [ChemIDplus:] synonym: "2,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-dinitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "o-dinitrophenol" RELATED [ChemIDplus:] synonym: "dinitro-2,6-phenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cccc1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:102230 "Gmelin Registry Number" xref: ChemIDplus:1913410 "Beilstein Registry Number" xref: ChemIDplus:573-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:573-56-8 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39358 name: 3,4-dinitrophenol synonym: "3,4-DNP" RELATED [ChemIDplus:] synonym: "3,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(c(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:1969398 "Beilstein Registry Number" xref: ChemIDplus:577-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:577-71-9 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39360 name: 3,5-dinitrophenol synonym: "3,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:] synonym: "Oc1cc(cc(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H" RELATED InChI [ChEBI:] xref: Gmelin:102401 "Gmelin Registry Number" xref: ChemIDplus:1879348 "Beilstein Registry Number" xref: ChemIDplus:586-11-8 "CAS Registry Number" xref: NIST Chemistry WebBook:586-11-8 "CAS Registry Number" is_a: CHEBI:39352 [Term] id: CHEBI:39362 name: mononitrophenol synonym: "hydroxynitrobenzenes" RELATED [ChemIDplus:] synonym: "mononitrophenol" EXACT [ChemIDplus:] synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrophenols" RELATED [ChemIDplus:] synonym: "C6H5NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25154-55-6 "CAS Registry Number" is_a: CHEBI:25562 [Term] id: CHEBI:16260 name: 2-nitrophenol alt_id: CHEBI:1225 alt_id: CHEBI:19726 alt_id: CHEBI:11631 synonym: "2-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-hydroxynitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-nitrophenol" RELATED [ChemIDplus:] synonym: "2-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "2-nitrophenol" EXACT [IntEnz:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] xref: Gmelin:101867 "Gmelin Registry Number" xref: Beilstein:775403 "Beilstein Registry Number" xref: NIST Chemistry WebBook:88-75-5 "CAS Registry Number" xref: KEGG COMPOUND:88-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C01988 "KEGG COMPOUND" xref: ChemIDplus:88-75-5 "CAS Registry Number" is_a: CHEBI:39362 [Term] id: CHEBI:16836 name: 4-nitrophenol alt_id: CHEBI:44390 alt_id: CHEBI:20457 alt_id: CHEBI:1913 alt_id: CHEBI:12034 synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "paranitrophenol" RELATED [ChemIDplus:] synonym: "P-NITROPHENOL" RELATED [MSDchem:] synonym: "4-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "4-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "Niphen" RELATED [KEGG COMPOUND:] synonym: "PNP" RELATED [KEGG COMPOUND:] synonym: "p-Nitrophenol" RELATED [KEGG COMPOUND:] synonym: "4-nitrophenol" EXACT [IntEnz:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:100-02-7 "CAS Registry Number" xref: Beilstein:1281877 "Beilstein Registry Number" xref: Gmelin:3311 "Gmelin Registry Number" xref: MSDchem:NPO "MSDchem" xref: ChemIDplus:100-02-7 "CAS Registry Number" xref: UM-BBD:c0086 "UM-BBD compID" xref: KEGG COMPOUND:100-02-7 "CAS Registry Number" xref: KEGG COMPOUND:C00870 "KEGG COMPOUND" is_a: CHEBI:39362 [Term] id: CHEBI:34346 name: 3-nitrophenol synonym: "1-hydroxy-3-nitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-Nitrophenol" EXACT [KEGG COMPOUND:] synonym: "3-hydroxynitrobenzene" RELATED [ChemIDplus:] synonym: "3-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-nitrophenol" RELATED [ChemIDplus:] synonym: "meta-nitrophenol" RELATED [NIST Chemistry WebBook:] synonym: "m-Hydroxynitrobenzene" RELATED [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" RELATED InChI [ChEBI:] xref: Beilstein:1907946 "Beilstein Registry Number" xref: Gmelin:3293 "Gmelin Registry Number" xref: ChemIDplus:554-84-7 "CAS Registry Number" xref: KEGG COMPOUND:554-84-7 "CAS Registry Number" xref: NIST Chemistry WebBook:554-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C14418 "KEGG COMPOUND" is_a: CHEBI:39362 [Term] id: CHEBI:15882 name: phenol alt_id: CHEBI:8071 alt_id: CHEBI:14777 alt_id: CHEBI:25966 alt_id: CHEBI:43543 synonym: "Carbolsaeure" RELATED [ChEBI:] synonym: "Karbolsaeure" RELATED [ChEBI:] synonym: "PhOH" RELATED [ChemIDplus:] synonym: "acide carbolique" RELATED [NIST Chemistry WebBook:] synonym: "acide phenique" RELATED [ChEBI:] synonym: "carbolic acid" RELATED [NIST Chemistry WebBook:] synonym: "phenol" EXACT [ChEBI:] synonym: "phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzenol" RELATED [KEGG COMPOUND:] synonym: "Hydroxybenzene" RELATED [KEGG COMPOUND:] synonym: "Phenic acid" RELATED [KEGG COMPOUND:] synonym: "Phenol" EXACT [KEGG COMPOUND:] synonym: "Phenylic acid" RELATED [KEGG COMPOUND:] synonym: "phenol" EXACT [IntEnz:] synonym: "PHENOL" EXACT [MSDchem:] synonym: "C6H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-95-2 "CAS Registry Number" xref: Gmelin:2794 "Gmelin Registry Number" xref: Beilstein:969616 "Beilstein Registry Number" xref: KEGG COMPOUND:108-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00146 "KEGG COMPOUND" xref: NIST Chemistry WebBook:108-95-2 "CAS Registry Number" xref: UM-BBD:c0128 "UM-BBD compID" xref: MSDchem:IPH "MSDchem" is_a: CHEBI:33853 [Term] id: CHEBI:25399 name: cresol synonym: "Hydroxytoluole" RELATED [ChemIDplus:] synonym: "Kresol" RELATED [ChEBI:] synonym: "Kresole" RELATED [ChemIDplus:] synonym: "acide cresylique" RELATED [ChEBI:] synonym: "cresol" EXACT [ChEBI:] synonym: "cresols" RELATED [ChemIDplus:] synonym: "cresylic acid" RELATED [ChemIDplus:] synonym: "hydroxymethylbenzene" RELATED [ChemIDplus:] synonym: "hydroxytoluene" RELATED [ChEBI:] synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "mixed cresols" RELATED [ChemIDplus:] synonym: "C7H8O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1319-77-3 "CAS Registry Number" is_a: CHEBI:24751 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:17231 name: m-cresol alt_id: CHEBI:19988 alt_id: CHEBI:1476 alt_id: CHEBI:41602 alt_id: CHEBI:11771 synonym: "1-hydroxy-3-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "m-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "meta-cresol" RELATED [NIST Chemistry WebBook:] synonym: "metacresol" RELATED [ChemIDplus:] synonym: "3-Cresol" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "m-Cresol" EXACT [KEGG COMPOUND:] synonym: "M-CRESOL" EXACT [MSDchem:] synonym: "3-cresol" RELATED [IntEnz:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: Gmelin:101411 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-39-4 "CAS Registry Number" xref: Beilstein:506719 "Beilstein Registry Number" xref: ChemIDplus:108-39-4 "CAS Registry Number" xref: UM-BBD:c0282 "UM-BBD compID" xref: KEGG COMPOUND:108-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01467 "KEGG COMPOUND" xref: MSDchem:CRS "MSDchem" is_a: CHEBI:25399 [Term] id: CHEBI:38683 name: 4-nitro-m-cresol synonym: "2-Nitro-5-hydroxytoluene" RELATED [ChemIDplus:] synonym: "3-methyl-4-nitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitro-3-cresol" RELATED [ChemIDplus:] synonym: "4-Nitro-5-methylphenol" RELATED [ChemIDplus:] synonym: "5-Hydroxy-2-nitrotoluene" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(O)ccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1868105 "Beilstein Registry Number" xref: ChemIDplus:2581-34-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:17231 [Term] id: CHEBI:48213 name: amylmetacresol synonym: "5-methyl-2-pentylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-n-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-n-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-amyl-m-cresol" RELATED [ChemIDplus:] synonym: "6-pentyl-m-cresol" RELATED [ChemIDplus:] synonym: "Amylmetacresol" EXACT [ChemIDplus:] synonym: "amylmetacresolum" RELATED [ChemIDplus:] synonym: "C12H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCc1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1300-94-3 "CAS Registry Number" xref: Beilstein:2440952 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17231 is_a: CHEBI:48218 [Term] id: CHEBI:17847 name: p-cresol alt_id: CHEBI:20352 alt_id: CHEBI:44726 alt_id: CHEBI:1816 alt_id: CHEBI:11981 synonym: "1-hydroxy-4-methylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "p-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-tolyl alcohol" RELATED [ChemIDplus:] synonym: "paracresol" RELATED [NIST Chemistry WebBook:] synonym: "P-CRESOL" EXACT [MSDchem:] synonym: "4-Cresol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "p-Cresol" EXACT [KEGG COMPOUND:] synonym: "4-cresol" RELATED [IntEnz:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106-44-5 "CAS Registry Number" xref: Beilstein:1305151 "Beilstein Registry Number" xref: Gmelin:2779 "Gmelin Registry Number" xref: ChemIDplus:106-44-5 "CAS Registry Number" xref: UM-BBD:c0127 "UM-BBD compID" xref: MSDchem:PCR "MSDchem" xref: KEGG COMPOUND:106-44-5 "CAS Registry Number" xref: KEGG COMPOUND:C01468 "KEGG COMPOUND" is_a: CHEBI:25399 [Term] id: CHEBI:42578 name: 4-(trifluoromethyl)phenol alt_id: CHEBI:42573 alt_id: CHEBI:36811 synonym: "4-(trifluoromethyl)phenol" EXACT [MSDchem:] synonym: "ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL" RELATED [MSDchem:] synonym: "4-(trifluoromethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxybenzotrifluoride" RELATED [NIST Chemistry WebBook:] synonym: "4-trifluoromethylphenol" RELATED [ChemIDplus:] synonym: "alpha,alpha,alpha-trifluoro-p-cresol" RELATED [NIST Chemistry WebBook:] synonym: "C7H5F3O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H" RELATED InChI [ChEBI:] xref: Beilstein:1637019 "Beilstein Registry Number" xref: MSDchem:FCR "MSDchem" xref: ChemIDplus:402-45-9 "CAS Registry Number" xref: NIST Chemistry WebBook:402-45-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:36810 relationship: has_functional_parent CHEBI:17847 [Term] id: CHEBI:28054 name: o-cresol alt_id: CHEBI:25617 alt_id: CHEBI:10609 synonym: "1-hydroxy-2-methylbenzene" RELATED [ChemIDplus:] synonym: "2-cresol" RELATED [ChemIDplus:] synonym: "2-hydroxy-1-methylbenzene" RELATED [ChemIDplus:] synonym: "2-hydroxytoluene" RELATED [ChemIDplus:] synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Kresol" RELATED [NIST Chemistry WebBook:] synonym: "o-cresylic acid" RELATED [ChemIDplus:] synonym: "ortho-cresol" RELATED [ChemIDplus:] synonym: "orthocresol" RELATED [ChemIDplus:] synonym: "2-Hydroxytoluene" RELATED [KEGG COMPOUND:] synonym: "o-Cresol" EXACT [KEGG COMPOUND:] synonym: "o-Methylphenol" RELATED [KEGG COMPOUND:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" RELATED InChI [ChEBI:] xref: Gmelin:101619 "Gmelin Registry Number" xref: Beilstein:506917 "Beilstein Registry Number" xref: NIST Chemistry WebBook:95-48-7 "CAS Registry Number" xref: ChemIDplus:95-48-7 "CAS Registry Number" xref: UM-BBD:c0281 "UM-BBD compID" xref: KEGG COMPOUND:95-48-7 "CAS Registry Number" xref: KEGG COMPOUND:C01542 "KEGG COMPOUND" is_a: CHEBI:25399 [Term] id: CHEBI:38487 name: 2-[(ethylsulfanyl)methyl]phenol synonym: "2-[(ethylsulfanyl)methyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(ethylthio)methyl]phenol" RELATED [NIST Chemistry WebBook:] synonym: "Ethyl 2-hydroxybenzyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(Ethylthio)-o-cresol" RELATED [ChemIDplus:] synonym: "C9H12OS" RELATED FORMULA [ChemIDplus:] synonym: "CCSCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:5924719 "Beilstein Registry Number" xref: ChemIDplus:65370-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:65370-06-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:28054 is_a: CHEBI:22327 [Term] id: CHEBI:46149 name: picric acid alt_id: CHEBI:32972 alt_id: CHEBI:46148 synonym: "2-hydroxy-1,3,5-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "acide picrique" RELATED [ChemIDplus:] synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Pikrinsaeure" RELATED [ChemIDplus:] synonym: "PICRIC ACID" EXACT [MSDchem:] synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:] synonym: "Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" RELATED InChI [ChEBI:] xref: Beilstein:423400 "Beilstein Registry Number" xref: Gmelin:5312 "Gmelin Registry Number" xref: ChemIDplus:88-89-1 "CAS Registry Number" xref: NIST Chemistry WebBook:88-89-1 "CAS Registry Number" xref: MSDchem:TNF "MSDchem" relationship: has_functional_parent CHEBI:48113 relationship: has_functional_parent CHEBI:15882 [Term] id: CHEBI:955 name: 2,6-dimethoxyphenol synonym: "1,3-di-O-methylpyrogallol" RELATED [ChemIDplus:] synonym: "1,3-dimethoxy-2-hydroxybenzene" RELATED [ChemIDplus:] synonym: "1,3-dimethyl pyrogallate" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Dimethoxyphenol" EXACT [KEGG COMPOUND:] synonym: "2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-1,3-dimethoxybenzene" RELATED [ChemIDplus:] synonym: "Pyrogallol 1,3-dimethyl ether" RELATED [KEGG COMPOUND:] synonym: "Syringol" RELATED [ChemIDplus:] synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1526871 "Beilstein Registry Number" xref: Gmelin:794071 "Gmelin Registry Number" xref: ChemIDplus:91-10-1 "CAS Registry Number" xref: KEGG COMPOUND:91-10-1 "CAS Registry Number" xref: NIST Chemistry WebBook:91-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C10787 "KEGG COMPOUND" is_a: CHEBI:33853 [Term] id: CHEBI:33823 name: enols def: "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H)." [] synonym: "alkenols" RELATED [IUPAC:] synonym: "enol" RELATED [IUPAC:] synonym: "enols" EXACT IUPAC_NAME [IUPAC:] synonym: "O\\C([*])=C(/[*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33822 [Term] id: CHEBI:38961 name: 1-phenylethenol synonym: "1-phenylethenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "OC(=C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4383-15-7 "CAS Registry Number" relationship: has_parent_hydride CHEBI:27452 is_a: CHEBI:33823 [Term] id: CHEBI:33824 name: ynols def: "Alk-1-yn-1-ols, RC#COH; tautomeric with ketenes RCH=C=O." [] synonym: "alk-1-yn-1-ols" RELATED [IUPAC:] synonym: "ynol" RELATED [IUPAC:] synonym: "ynols" EXACT IUPAC_NAME [IUPAC:] synonym: "OC#C[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33822 [Term] id: CHEBI:33307 name: thiocarboxylic acids def: "Compounds in which one or both oxygens of a carboxy group have been replaced by divalent sulfur." [] synonym: "carbothioic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarboxylic acid" RELATED [IUPAC:] synonym: "thiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33244 [Term] id: CHEBI:35737 name: monothiocarboxylic acids def: "Compounds in which one oxygen of a carboxy group has been replaced by divalent sulfur; RC(=O)SH or RC(=S)OH." [] synonym: "monothiocarboxylic acid" RELATED [ChEBI:] synonym: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33307 [Term] id: CHEBI:26952 name: thioacetic acid synonym: "Thioessigsaeure" RELATED [ChEBI:] synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4OS" RELATED FORMULA [ChEBI:] relationship: is_conjugate_acid_of CHEBI:30320 is_a: CHEBI:35737 [Term] id: CHEBI:16555 name: ethanethioic S-acid alt_id: CHEBI:9547 synonym: "CH3COSH" RELATED [NIST Chemistry WebBook:] synonym: "acetyl mercaptan" RELATED [NIST Chemistry WebBook:] synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thioacetic S-acid" RELATED [NIST Chemistry WebBook:] synonym: "Thioacetic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:49262 "Gmelin Registry Number" xref: NIST Chemistry WebBook:507-09-5 "CAS Registry Number" xref: Beilstein:773684 "Beilstein Registry Number" xref: KEGG COMPOUND:507-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C01857 "KEGG COMPOUND" is_a: CHEBI:26952 relationship: is_tautomer_of CHEBI:46800 [Term] id: CHEBI:46799 name: thioglycine alt_id: CHEBI:19106 alt_id: CHEBI:42792 synonym: "aminoethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminothioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "THIOGLYCIN" RELATED [MSDchem:] synonym: "C2H5NOS" RELATED FORMULA [ChEBI:] synonym: "NCC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:2070472 "Beilstein Registry Number" xref: Gmelin:396676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:758-10-1 "CAS Registry Number" xref: MSDchem:GL3 "MSDchem" relationship: has_functional_parent CHEBI:16555 is_a: CHEBI:26965 [Term] id: CHEBI:46800 name: ethanethioic O-acid synonym: "ethanethioic O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4OS" RELATED FORMULA [ChEBI:] synonym: "CC(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] xref: Gmelin:1216872 "Gmelin Registry Number" xref: Beilstein:1733298 "Beilstein Registry Number" is_a: CHEBI:26952 relationship: is_tautomer_of CHEBI:16555 [Term] id: CHEBI:35736 name: dithiocarboxylic acids def: "Compounds in which both oxygens of a carboxy group have been replaced by divalent sulfur; RC(=S)SH." [] synonym: "dithiocarboxylic acid" RELATED [ChEBI:] synonym: "dithiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33307 [Term] id: CHEBI:37999 name: dithiosalicylic acid synonym: "2-Hydroxydithiobenzoic acid" RELATED [ChemIDplus:] synonym: "2-hydroxybenzenecarbodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6OS2" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccccc1C(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2828634 "Beilstein Registry Number" xref: ChemIDplus:527-89-9 "CAS Registry Number" is_a: CHEBI:35736 is_a: CHEBI:35475 [Term] id: CHEBI:33575 name: carboxylic acids alt_id: CHEBI:23027 alt_id: CHEBI:13428 alt_id: CHEBI:13627 def: "Oxoacids having the structure RC(=O)OH. The term is used as a suffix in systematic name formation to denote the -C(=O)OH group including its carbon atom." [] synonym: "acido carboxilico" RELATED [IUPAC:] synonym: "acidos carboxilicos" RELATED [IUPAC:] synonym: "Carbonsaeure" RELATED [ChEBI:] synonym: "Carbonsaeuren" RELATED [ChEBI:] synonym: "Karbonsaeure" RELATED [ChEBI:] synonym: "RC(=O)OH" RELATED [IUPAC:] synonym: "acide carboxylique" RELATED [IUPAC:] synonym: "acides carboxyliques" RELATED [IUPAC:] synonym: "carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acid" RELATED [IntEnz:] synonym: "CHO2R" RELATED FORMULA [ChEBI:] synonym: "OC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:33244 is_a: CHEBI:36586 [Term] id: CHEBI:33576 name: sulfur-containing carboxylic acids is_a: CHEBI:33575 is_a: CHEBI:33261 [Term] id: CHEBI:1438 name: 3-(methylthio)propionic acid synonym: "3-(Methylthio)propionic acid" EXACT [KEGG COMPOUND:] synonym: "3-(methylsulfanyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylthiopropanoic acid" RELATED [ChEBI:] synonym: "C4H8O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1743054 "Beilstein Registry Number" xref: ChemIDplus:646-01-5 "CAS Registry Number" xref: KEGG COMPOUND:646-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C08276 "KEGG COMPOUND" is_a: CHEBI:33576 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:49016 [Term] id: CHEBI:26834 name: sulfur-containing amino acids is_a: CHEBI:33709 is_a: CHEBI:33576 [Term] id: CHEBI:15356 name: cysteine alt_id: CHEBI:23508 alt_id: CHEBI:4050 alt_id: CHEBI:14061 synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "Cystein" RELATED [ChEBI:] synonym: "Hcys" RELATED [IUPAC:] synonym: "Zystein" RELATED [ChEBI:] synonym: "cisteina" RELATED [ChEBI:] synonym: "cysteine" EXACT [ChEBI:] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "Cysteine" EXACT [KEGG COMPOUND:] synonym: "cysteine" EXACT [IntEnz:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1721406 "Beilstein Registry Number" xref: Gmelin:2933 "Gmelin Registry Number" xref: ChemIDplus:3374-22-9 "CAS Registry Number" xref: NIST Chemistry WebBook:3374-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C00736 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32456 relationship: is_conjugate_base_of CHEBI:32458 is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:35237 is_a: CHEBI:26834 [Term] id: CHEBI:23509 name: cysteine derivatives is_a: CHEBI:25359 relationship: has_functional_parent CHEBI:15356 [Term] id: CHEBI:17736 name: S-(4-bromophenyl)-L-cysteine alt_id: CHEBI:12734 alt_id: CHEBI:22015 alt_id: CHEBI:8933 synonym: "(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-bromophenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-Bromophenyl)-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C9H10BrNO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSc1ccc(Br)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:3204780 "Beilstein Registry Number" xref: KEGG COMPOUND:C03900 "KEGG COMPOUND" is_a: CHEBI:22930 is_a: CHEBI:23509 [Term] id: CHEBI:19938 name: 3-(S-L-cysteinyl)-L-aspartic acid is_a: CHEBI:23509 [Term] id: CHEBI:22198 name: acetylcysteines is_a: CHEBI:23509 is_a: CHEBI:22195 [Term] id: CHEBI:28939 name: N-acetyl-L-cysteine alt_id: CHEBI:2418 alt_id: CHEBI:21548 alt_id: CHEBI:45481 synonym: "(R)-mercapturic acid" RELATED [ChemIDplus:] synonym: "N-acetyl-L-(+)-cysteine" RELATED [NIST Chemistry WebBook:] synonym: "N-acetylcysteine" RELATED [ChemIDplus:] synonym: "L-alpha-acetamido-beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-acetylcysteine" RELATED [ChemIDplus:] synonym: "mercapturic acid" RELATED [ChemIDplus:] synonym: "(2R)-2-acetylamino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "N-acetyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylcysteine" RELATED [KEGG COMPOUND:] synonym: "(R)-2-acetylamino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "N-ACETYL-L-CYSTEINE" EXACT [MSDchem:] synonym: "C5H9NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Gmelin:142554 "Gmelin Registry Number" xref: Beilstein:1724426 "Beilstein Registry Number" xref: ChemIDplus:616-91-1 "CAS Registry Number" xref: NIST Chemistry WebBook:616-91-1 "CAS Registry Number" xref: KEGG COMPOUND:616-91-1 "CAS Registry Number" xref: KEGG COMPOUND:C06809 "KEGG COMPOUND" xref: MSDchem:SC2 "MSDchem" is_a: CHEBI:22198 is_a: CHEBI:21545 [Term] id: CHEBI:47911 name: S-substituted N-acetyl-L-cysteines alt_id: CHEBI:13793 alt_id: CHEBI:8970 relationship: has_functional_parent CHEBI:28939 [Term] id: CHEBI:45563 name: S-acetyl-L-cysteine alt_id: CHEBI:22028 alt_id: CHEBI:45562 is_a: CHEBI:22198 [Term] id: CHEBI:27532 name: Cysteine thioether alt_id: CHEBI:4051 alt_id: CHEBI:23510 is_a: CHEBI:23509 is_a: CHEBI:16385 [Term] id: CHEBI:17376 name: cystine alt_id: CHEBI:23513 alt_id: CHEBI:14062 alt_id: CHEBI:4052 synonym: "3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "Cystin" RELATED [ChEBI:] synonym: "Zystin" RELATED [ChEBI:] synonym: "cistina" RELATED [ChEBI:] synonym: "cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "cystine" EXACT [IntEnz:] synonym: "Cystine" EXACT [KEGG COMPOUND:] synonym: "Dicysteine" RELATED [KEGG COMPOUND:] synonym: "alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CSSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1728091 "Beilstein Registry Number" xref: Gmelin:83347 "Gmelin Registry Number" xref: ChemIDplus:923-32-0 "CAS Registry Number" xref: KEGG COMPOUND:C01420 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: is_tautomer_of CHEBI:35492 is_a: CHEBI:26834 is_a: CHEBI:23509 [Term] id: CHEBI:16283 name: L-cystine alt_id: CHEBI:13097 alt_id: CHEBI:21278 alt_id: CHEBI:6209 synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)" RELATED [ChemIDplus:] synonym: "3,3'-Dithiobis-L-alanine" RELATED [ChemIDplus:] synonym: "beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dithiodialanine" RELATED [NIST Chemistry WebBook:] synonym: "L-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(beta-amino-beta-carboxyethyl) disulfide" RELATED [NIST Chemistry WebBook:] synonym: "oxidized L-cysteine" RELATED [NIST Chemistry WebBook:] synonym: "L-cystine" EXACT [IntEnz:] synonym: "(R,R)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "L-Cystine" EXACT [KEGG COMPOUND:] synonym: "L-Dicysteine" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Diamino-beta-dithiolactic acid" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1728094 "Beilstein Registry Number" xref: ChemIDplus:56-89-3 "CAS Registry Number" xref: NIST Chemistry WebBook:56-89-3 "CAS Registry Number" xref: Gmelin:397179 "Gmelin Registry Number" xref: KEGG COMPOUND:56-89-3 "CAS Registry Number" xref: KEGG COMPOUND:C00491 "KEGG COMPOUND" is_a: CHEBI:17376 relationship: is_tautomer_of CHEBI:35491 relationship: is_enantiomer_of CHEBI:35494 [Term] id: CHEBI:50057 name: L-cystyl group synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "L-cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_enantiomer_of CHEBI:50049 is_a: CHEBI:23514 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:50066 name: L-cystinyl group synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]dithio}propanoyl" RELATED [IUPAC:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50050 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:50058 name: L-cystine residue synonym: "L-cystine" RELATED [RESID:] synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] xref: RESID:AA0025 "RESID" is_a: CHEBI:50051 relationship: is_enantiomer_of CHEBI:50065 relationship: is_substituent_group_from CHEBI:16283 [Term] id: CHEBI:35494 name: D-cystine synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "D-cystine" EXACT IUPAC_NAME [IUPAC:] synonym: "cystine D-form" RELATED [ChemIDplus:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1728093 "Beilstein Registry Number" xref: ChemIDplus:349-46-2 "CAS Registry Number" is_a: CHEBI:17376 relationship: is_enantiomer_of CHEBI:16283 [Term] id: CHEBI:50049 name: D-cystyl group synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "D-cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23514 relationship: is_enantiomer_of CHEBI:50057 relationship: is_substituent_group_from CHEBI:35494 [Term] id: CHEBI:50065 name: D-cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50051 relationship: is_enantiomer_of CHEBI:50058 relationship: is_substituent_group_from CHEBI:35494 [Term] id: CHEBI:50050 name: cystinyl group synonym: "2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-[(2-amino-2-carboxyethyl)dithio]propanoyl" RELATED [ChEBI:] synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17376 is_a: CHEBI:22487 [Term] id: CHEBI:50051 name: cystine residue synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17376 [Term] id: CHEBI:23514 name: cystyl group synonym: "3,3'-disulfanediylbis(2-aminopropanoyl)" RELATED [IUPAC:] synonym: "cystyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:17376 [Term] id: CHEBI:21262 name: L-cysteine amide is_a: CHEBI:23509 is_a: CHEBI:22475 [Term] id: CHEBI:21265 name: L-cysteine methyl disulfide is_a: CHEBI:23509 [Term] id: CHEBI:21266 name: L-cysteine methyl ester is_a: CHEBI:23509 [Term] id: CHEBI:21267 name: L-cysteine oxazolecarboxylic acid is_a: CHEBI:23509 [Term] id: CHEBI:21268 name: L-cysteine oxazolinecarboxylic acid is_a: CHEBI:23509 is_a: CHEBI:38328 [Term] id: CHEBI:21270 name: L-cysteine sulfenic acid is_a: CHEBI:23509 [Term] id: CHEBI:21272 name: L-cysteine thiazolecarboxylic acid is_a: CHEBI:23509 is_a: CHEBI:48652 [Term] id: CHEBI:18416 name: N-[(R)-pantothenoyl]-L-cysteine alt_id: CHEBI:12439 alt_id: CHEBI:7081 alt_id: CHEBI:21463 alt_id: CHEBI:21462 synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:23509 [Term] id: CHEBI:15769 name: N-[(R)-4-phosphonopantothenoyl]-L-cysteine alt_id: CHEBI:21461 alt_id: CHEBI:10987 alt_id: CHEBI:328 alt_id: CHEBI:12438 synonym: "N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonobutanoyl]-beta-alanyl}-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-((R)-4'-phosphopantothenoyl)-L-cysteine" RELATED [ChEBI:] synonym: "(R)-4'-Phosphopantothenoyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "N-[(R)-4'-Phosphopantothenoyl]-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "N-[(R)-4-phosphopantothenoyl]-L-cysteine" RELATED [IntEnz:] synonym: "C12H23N2O9PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N2O8PS/c1-12(2,6-23(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-24)11(18)19/h7,9,16,24H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04352 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:18416 [Term] id: CHEBI:21478 name: N-(L-isoaspartyl)-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:21784 name: N-pyruvic acid 2-iminyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:25840 name: palmitoyl-L-cysteines is_a: CHEBI:23509 is_a: CHEBI:25838 [Term] id: CHEBI:21780 name: N-palmitoyl-L-cysteine is_a: CHEBI:25840 is_a: CHEBI:21779 [Term] id: CHEBI:22065 name: S-palmitoyl-L-cysteine is_a: CHEBI:25840 is_a: CHEBI:22064 [Term] id: CHEBI:25917 name: peptidyl-cysteines is_a: CHEBI:23509 is_a: CHEBI:25914 [Term] id: CHEBI:22009 name: S-(2-aminovinyl)-3-methyl-D-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22010 name: S-(2-aminovinyl)-D-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22026 name: S-4-hydroxycinnamyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:16163 name: S-carboxymethyl-L-cysteine alt_id: CHEBI:12745 alt_id: CHEBI:8954 alt_id: CHEBI:22040 synonym: "(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-(carboxymethyl)cysteine" RELATED [ChemIDplus:] synonym: "(L)-2-Amino-3-(carboxymethylthio)propionic acid" RELATED [ChemIDplus:] synonym: "S-(carboxymethyl)-(R)-cysteine" RELATED [ChemIDplus:] synonym: "S-(carboxymethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-((carboxymethyl)thio)alanine" RELATED [ChemIDplus:] synonym: "carbocysteine" RELATED [ChemIDplus:] synonym: "S-carboxymethyl-L-cysteine" EXACT [IntEnz:] synonym: "L-Carbocisteine" RELATED [KEGG COMPOUND:] synonym: "S-Carboxymethyl-L-cysteine" EXACT [KEGG COMPOUND:] synonym: "C5H9NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:1043764 "Gmelin Registry Number" xref: ChemIDplus:1725012 "Beilstein Registry Number" xref: KEGG COMPOUND:638-23-3 "CAS Registry Number" xref: KEGG COMPOUND:C03727 "KEGG COMPOUND" xref: ChemIDplus:638-23-3 "CAS Registry Number" is_a: CHEBI:23509 [Term] id: CHEBI:22041 name: S-diacylglycerol-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22042 name: S-diphytanylglycerol diether-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22046 name: S-geranylgeranyl-L-cysteine is_a: CHEBI:23509 [Term] id: CHEBI:22061 name: S-myristoyl-L-cysteine is_a: CHEBI:23509 is_a: CHEBI:22060 [Term] id: CHEBI:22067 name: S-phycocyanobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:48863 [Term] id: CHEBI:22068 name: S-phycoerythrobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:36741 [Term] id: CHEBI:22069 name: S-phytochromobilin-L-cysteine is_a: CHEBI:23509 relationship: has_functional_parent CHEBI:26116 [Term] id: CHEBI:22025 name: S-2-chloroethylcysteine is_a: CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:23509 [Term] id: CHEBI:40173 name: 2-amino-3-(cystein-S-yl)isoxazolidin-5-ylacetic acid is_a: CHEBI:38329 is_a: CHEBI:24373 is_a: CHEBI:23509 [Term] id: CHEBI:44559 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:46940 is_a: CHEBI:24922 is_a: CHEBI:23509 [Term] id: CHEBI:43512 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:24922 is_a: CHEBI:23509 [Term] id: CHEBI:23511 name: cysteinyl group synonym: "2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteinyl" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:15356 [Term] id: CHEBI:32452 name: D-cysteinyl group synonym: "(2S)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Cys-" RELATED [JCBN:] synonym: "D-cysteinyl" RELATED [JCBN:] synonym: "C3H6NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:23511 relationship: is_enantiomer_of CHEBI:32447 relationship: is_substituent_group_from CHEBI:16375 [Term] id: CHEBI:32459 name: cysteino group synonym: "(1-carboxy-2-mercaptoethyl)amino" RELATED [ChEBI:] synonym: "(1-carboxy-2-sulfanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "cysteino" RELATED [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 [Term] id: CHEBI:32453 name: D-cysteino group synonym: "-D-Cys" RELATED [JCBN:] synonym: "D-cysteino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-mercaptoethyl]amino" RELATED [ChEBI:] synonym: "[(1S)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32459 relationship: is_enantiomer_of CHEBI:32448 [Term] id: CHEBI:32795 name: cystein-S-yl group synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-amino-2-carboxyethyl)thio" RELATED [ChEBI:] synonym: "cystein-S-yl" RELATED [JCBN:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15356 [Term] id: CHEBI:32794 name: D-cystein-S-yl group synonym: "D-cystein-S-yl" RELATED [JCBN:] synonym: "[(2S)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2S)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32795 relationship: is_enantiomer_of CHEBI:32793 relationship: is_substituent_group_from CHEBI:16375 [Term] id: CHEBI:32793 name: L-cystein-S-yl group synonym: "L-cystein-S-yl" RELATED [JCBN:] synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "[(2R)-2-amino-2-carboxyethyl]thio" RELATED [ChEBI:] synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:32795 relationship: is_enantiomer_of CHEBI:32794 relationship: is_substituent_group_from CHEBI:17561 [Term] id: CHEBI:50326 name: sulfanylmethyl group synonym: "-CH2-SH" RELATED [IUPAC:] synonym: "HS-CH2-" RELATED [IUPAC:] synonym: "cysteine side-chain" RELATED [ChEBI:] synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 relationship: is_part_of CHEBI:15356 [Term] id: CHEBI:16375 name: D-cysteine alt_id: CHEBI:20921 alt_id: CHEBI:4111 alt_id: CHEBI:41887 alt_id: CHEBI:12919 synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "D-Cystein" RELATED [ChEBI:] synonym: "D-Zystein" RELATED [ChEBI:] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Cysteine" EXACT [KEGG COMPOUND:] synonym: "D-CYSTEINE" EXACT [MSDchem:] synonym: "D-cysteine" EXACT [IntEnz:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1721407 "Beilstein Registry Number" xref: Gmelin:363236 "Gmelin Registry Number" xref: ChemIDplus:921-01-7 "CAS Registry Number" xref: KEGG COMPOUND:921-01-7 "CAS Registry Number" xref: KEGG COMPOUND:C00793 "KEGG COMPOUND" xref: MSDchem:DCY "MSDchem" relationship: is_enantiomer_of CHEBI:17561 relationship: is_conjugate_acid_of CHEBI:32449 relationship: is_conjugate_base_of CHEBI:32451 relationship: is_tautomer_of CHEBI:35236 is_a: CHEBI:15356 is_a: CHEBI:16733 [Term] id: CHEBI:17561 name: L-cysteine alt_id: CHEBI:41227 alt_id: CHEBI:41768 alt_id: CHEBI:6207 alt_id: CHEBI:13095 alt_id: CHEBI:21261 synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN:] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Cystein" RELATED [ChEBI:] synonym: "L-Zystein" RELATED [ChEBI:] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "FREE CYSTEINE" RELATED [MSDchem:] synonym: "CYSTEINE" RELATED [MSDchem:] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Cysteine" EXACT [KEGG COMPOUND:] synonym: "C" RELATED [ChEBI:] synonym: "Cys" RELATED [ChEBI:] synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1721408 "Beilstein Registry Number" xref: Gmelin:49991 "Gmelin Registry Number" xref: ChemIDplus:52-90-4 "CAS Registry Number" xref: NIST Chemistry WebBook:52-90-4 "CAS Registry Number" xref: MSDchem:CYS_LFOH "MSDchem" xref: KEGG COMPOUND:52-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C00097 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:32442 relationship: is_conjugate_base_of CHEBI:32445 relationship: is_tautomer_of CHEBI:35235 is_a: CHEBI:15356 is_a: CHEBI:15705 [Term] id: CHEBI:39390 name: felinine synonym: "S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine" RELATED [ChemIDplus:] synonym: "S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(CCO)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2250979 "Beilstein Registry Number" xref: ChemIDplus:471-09-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:17561 is_a: CHEBI:26013 [Term] id: CHEBI:46650 name: S-(1,2-dichlorovinyl)-L-cysteine synonym: "(2R)-2-amino-3-[(1,2-dichloroethenyl)sulfanyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-((1,2-dichlorovinyl)thio)-L-alanine" RELATED [ChemIDplus:] synonym: "S-(1,2-dichloroethenyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1,2-dichlorovinyl)-L-cysteine" EXACT [ChemIDplus:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:627-72-5 "CAS Registry Number" xref: Beilstein:6582125 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:46651 name: S-(trans-1,2-dichlorovinyl)-L-cysteine synonym: "(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(E)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(E)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1708593 "Beilstein Registry Number" is_a: CHEBI:46650 [Term] id: CHEBI:46654 name: S-(cis-1,2-dichlorovinyl)-L-cysteine synonym: "(2R)-2-amino-3-{[(Z)-1,2-dichloroethenyl]sulfanyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(Z)-1,2-dichloroethenyl]-L-cysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[(Z)-1,2-dichlorovinyl]-L-cysteine" RELATED [IUPAC:] synonym: "C5H7Cl2NO2S" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CS\\C(Cl)=C\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:8544600 "Beilstein Registry Number" is_a: CHEBI:46650 [Term] id: CHEBI:47910 name: S-substituted L-cysteine alt_id: CHEBI:13794 alt_id: CHEBI:8969 relationship: has_functional_parent CHEBI:17561 [Term] id: CHEBI:16345 name: 3-sulfino-L-alanine alt_id: CHEBI:21271 alt_id: CHEBI:8973 alt_id: CHEBI:11888 alt_id: CHEBI:11889 alt_id: CHEBI:1664 alt_id: CHEBI:41618 synonym: "(2R)-2-amino-3-sulfinopropanoic acid" RELATED [IUPAC:] synonym: "3-sulfino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-sulfino-L-alanine" EXACT [IntEnz:] synonym: "3-Sulfino-L-alanine" EXACT [KEGG COMPOUND:] synonym: "3-Sulfinoalanine" RELATED [KEGG COMPOUND:] synonym: "3-Sulphino-L-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Cysteinesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "3-SULFINOALANINE" RELATED [MSDchem:] synonym: "C3H7NO4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1115-65-7 "CAS Registry Number" xref: KEGG COMPOUND:1115-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00606 "KEGG COMPOUND" xref: MSDchem:CSD "MSDchem" is_a: CHEBI:37783 is_a: CHEBI:47910 [Term] id: CHEBI:22072 name: S-selenyl-L-cysteine is_a: CHEBI:26629 is_a: CHEBI:47910 [Term] id: CHEBI:22062 name: S-nitrosyl-L-cysteine is_a: CHEBI:47910 [Term] id: CHEBI:28839 name: 3-disulfanyl-L-alanine alt_id: CHEBI:41718 alt_id: CHEBI:21269 alt_id: CHEBI:41711 alt_id: CHEBI:9551 synonym: "(R)-2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "2-amino-3-disulfanylpropanoic acid" RELATED [RESID:] synonym: "2-amino-3-hydrodisulfidopropanoic acid" RELATED [RESID:] synonym: "2-amino-3-hydropersulfidopropanoic acid" RELATED [RESID:] synonym: "2-amino-3-persulfhydrylpropanoic acid" RELATED [RESID:] synonym: "3-(thiosulfeno)-alanine" RELATED [RESID:] synonym: "3-disulfanyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-sulfanylcysteine" RELATED [RESID:] synonym: "cysteine persulfide" RELATED [ChEBI:] synonym: "thiocysteine" RELATED [IntEnz:] synonym: "thiocysteine" RELATED [RESID:] synonym: "Thiocysteine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CSS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:5652-32-4 "CAS Registry Number" xref: RESID:AA0269 "RESID" xref: KEGG COMPOUND:5652-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01962 "KEGG COMPOUND" is_a: CHEBI:47910 [Term] id: CHEBI:27891 name: S-sulfo-L-cysteine alt_id: CHEBI:22075 alt_id: CHEBI:8974 is_a: CHEBI:37996 is_a: CHEBI:47910 [Term] id: CHEBI:47912 name: S-organyl-L-cysteines is_a: CHEBI:47910 [Term] id: CHEBI:47913 name: S-hydrocarbyl-L-cysteines is_a: CHEBI:47912 [Term] id: CHEBI:47915 name: S-alkyl-L-cysteines alt_id: CHEBI:13241 alt_id: CHEBI:22038 alt_id: CHEBI:8949 synonym: "S-alkyl-L-cysteine" RELATED [IntEnz:] synonym: "S-Alkyl-L-cysteine" RELATED [KEGG COMPOUND:] synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02749 "KEGG COMPOUND" is_a: CHEBI:47913 [Term] id: CHEBI:28133 name: S-alkyl-L-cysteine S-oxides alt_id: CHEBI:22037 alt_id: CHEBI:8950 alt_id: CHEBI:13242 synonym: "S-Alkyl-L-cysteine S-oxide" RELATED [KEGG COMPOUND:] synonym: "S-alkyl-L-cysteine S-oxide" RELATED [IntEnz:] synonym: "C3H6NO3SR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03726 "KEGG COMPOUND" is_a: CHEBI:22063 relationship: has_functional_parent CHEBI:47915 [Term] id: CHEBI:28650 name: S-[(E)-Prop-1-enyl]-L-cysteine S-oxide alt_id: CHEBI:8975 alt_id: CHEBI:22027 is_a: CHEBI:28133 [Term] id: CHEBI:45658 name: S-methyl-L-cysteine alt_id: CHEBI:22056 alt_id: CHEBI:45655 is_a: CHEBI:47915 [Term] id: CHEBI:41085 name: S-benzyl-L-cysteine is_a: CHEBI:47913 [Term] id: CHEBI:47914 name: S-prenyl-L-cysteine alt_id: CHEBI:26251 alt_id: CHEBI:13675 alt_id: CHEBI:8396 is_a: CHEBI:47913 [Term] id: CHEBI:13796 name: S-polyprenyl-L-cysteines is_a: CHEBI:47913 [Term] id: CHEBI:22043 name: S-farnesyl-L-cysteine is_a: CHEBI:13796 [Term] id: CHEBI:22024 name: S-12-hydroxyfarnesyl-L-cysteine relationship: has_functional_parent CHEBI:22043 [Term] id: CHEBI:17230 name: homocysteine alt_id: CHEBI:14408 alt_id: CHEBI:5751 synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Hcy" RELATED [IUPAC:] synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "homocysteine" EXACT [IntEnz:] synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "Homocysteine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05330 "KEGG COMPOUND" is_a: CHEBI:26834 is_a: CHEBI:33704 [Term] id: CHEBI:30065 name: thioglycolic acid alt_id: CHEBI:26967 alt_id: CHEBI:9554 synonym: "2-mercaptoacetic acid" RELATED [ChemIDplus:] synonym: "2-thioglycolic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Mercaptoessigsaeure" RELATED [ChEBI:] synonym: "Merkaptoessigsaeure" RELATED [ChEBI:] synonym: "SULFANYLACETIC ACID" RELATED [MSDchem:] synonym: "Thioglykolsaeure" RELATED [ChEBI:] synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Mercaptoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Mercaptoethanoic acid" RELATED [KEGG COMPOUND:] synonym: "Thioglycolic acid" EXACT [KEGG COMPOUND:] synonym: "C2H4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] xref: Gmelin:101048 "Gmelin Registry Number" xref: Beilstein:506166 "Beilstein Registry Number" xref: ChemIDplus:68-11-1 "CAS Registry Number" xref: NIST Chemistry WebBook:68-11-1 "CAS Registry Number" xref: MSDchem:MCR "MSDchem" xref: KEGG COMPOUND:68-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C02086 "KEGG COMPOUND" is_a: CHEBI:33576 relationship: is_conjugate_acid_of CHEBI:30066 [Term] id: CHEBI:47870 name: (methylthio)acetic acid alt_id: CHEBI:8966 alt_id: CHEBI:18836 synonym: "(Methylthio)acetic acid" EXACT [KEGG COMPOUND:] synonym: "(methylsulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylthioacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "S-Methylthioglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1740201 "Beilstein Registry Number" xref: ChemIDplus:2444-37-3 "CAS Registry Number" xref: KEGG COMPOUND:2444-37-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2444-37-3 "CAS Registry Number" xref: Gmelin:260045 "Gmelin Registry Number" xref: KEGG COMPOUND:C03173 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30065 relationship: is_conjugate_acid_of CHEBI:18071 [Term] id: CHEBI:36223 name: thiomorpholinemonocarboxylic acids is_a: CHEBI:33576 is_a: CHEBI:36393 is_a: CHEBI:46978 [Term] id: CHEBI:27626 name: 3,4-dehydrothiomorpholine-3-carboxylic acid alt_id: CHEBI:11687 alt_id: CHEBI:1370 alt_id: CHEBI:19871 synonym: "5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dehydro-thiomorpholine-3-carboxylate" RELATED [IntEnz:] synonym: "3,4-Dehydrothiomorpholine-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3,4-dehydro-1,4-thiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "3,4-dehydrothiomorpholine-3-carboxylate" RELATED [ChEBI:] synonym: "C5H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04445 "KEGG COMPOUND" is_a: CHEBI:36223 is_a: CHEBI:46976 [Term] id: CHEBI:17195 name: thiomorpholine-3-carboxylic acid alt_id: CHEBI:9559 synonym: "1,4-thiomorpholine-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "3-thiomorpholinecarboxylic acid" RELATED [ChemIDplus:] synonym: "thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiomorpholine 3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:20960-92-3 "CAS Registry Number" xref: Beilstein:878753 "Beilstein Registry Number" xref: KEGG COMPOUND:20960-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C03901 "KEGG COMPOUND" is_a: CHEBI:36223 relationship: is_conjugate_acid_of CHEBI:15237 [Term] id: CHEBI:36394 name: (R)-thiomorpholine-3-carboxylic acid synonym: "(3R)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:6695291 "Beilstein Registry Number" is_a: CHEBI:17195 [Term] id: CHEBI:36395 name: (S)-thiomorpholine-3-carboxylic acid synonym: "(3S)-thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:6998383 "Beilstein Registry Number" is_a: CHEBI:17195 [Term] id: CHEBI:36396 name: thiomorpholine-2-carboxylic acid synonym: "thiomorpholine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CNCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:971502 "Beilstein Registry Number" is_a: CHEBI:36223 [Term] id: CHEBI:38024 name: carboxyalkyl sulfates is_a: CHEBI:25704 is_a: CHEBI:33576 [Term] id: CHEBI:48289 name: 2-O-sulfolactic acid synonym: "2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "CC(OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/f/h4,6H" RELATED InChI [ChEBI:] is_a: CHEBI:38024 relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:17943 name: (S)-2-O-sulfolactic acid alt_id: CHEBI:386 alt_id: CHEBI:11027 alt_id: CHEBI:18729 synonym: "(2S)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-O-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-O-sulfolactate" RELATED [IntEnz:] synonym: "(S)-2-O-sulfolactate" RELATED [ChEBI:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1/f/h4,6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02914 "KEGG COMPOUND" is_a: CHEBI:48289 relationship: is_enantiomer_of CHEBI:48290 [Term] id: CHEBI:48290 name: (R)-2-O-sulfolactic acid synonym: "(2R)-2-(sulfooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](OS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1/f/h4,6H" RELATED InChI [ChEBI:] is_a: CHEBI:48289 relationship: is_enantiomer_of CHEBI:17943 [Term] id: CHEBI:38031 name: carboxyalkanesulfonic acids is_a: CHEBI:33551 is_a: CHEBI:33576 [Term] id: CHEBI:38023 name: 3-sulfolactic acid synonym: "2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O6S" RELATED FORMULA [ChEBI:] synonym: "OC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:6900115 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:28358 is_a: CHEBI:38031 [Term] id: CHEBI:48291 name: (R)-3-sulfolactic acid alt_id: CHEBI:38022 alt_id: CHEBI:39945 alt_id: CHEBI:16071 alt_id: CHEBI:1667 alt_id: CHEBI:11890 synonym: "(2R)-2-hydroxy-3-sulfopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3-sulfolactic acid" EXACT [IntEnz:] synonym: "(2R)-3-SULFOLACTIC ACID" RELATED [MSDchem:] synonym: "(2R)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:5506152 "Beilstein Registry Number" xref: MSDchem:3SL "MSDchem" xref: KEGG COMPOUND:C11537 "KEGG COMPOUND" is_a: CHEBI:38023 relationship: is_enantiomer_of CHEBI:16712 [Term] id: CHEBI:16712 name: (S)-3-sulfolactic acid alt_id: CHEBI:402 alt_id: CHEBI:11050 synonym: "(2S)-2-hydroxy-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-Sulfolactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-sulfolactate" RELATED [IntEnz:] synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:2441637 "Beilstein Registry Number" xref: KEGG COMPOUND:C11499 "KEGG COMPOUND" is_a: CHEBI:38023 relationship: is_enantiomer_of CHEBI:48291 [Term] id: CHEBI:27942 name: 3-sulfomuconic acid alt_id: CHEBI:1668 alt_id: CHEBI:20202 relationship: has_functional_parent CHEBI:38407 is_a: CHEBI:38031 [Term] id: CHEBI:16894 name: 3-sulfopyruvic acid alt_id: CHEBI:11891 alt_id: CHEBI:1669 alt_id: CHEBI:45736 synonym: "2-carboxy-2-oxoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-oxo-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-sulfopyruvic acid" RELATED [ChemIDplus:] synonym: "3-sulfopyruvic acid" EXACT [IntEnz:] synonym: "3-Sulfopyruvate" RELATED [KEGG COMPOUND:] synonym: "3-Sulfopyruvic acid" EXACT [KEGG COMPOUND:] synonym: "SULFOPYRUVATE" RELATED [MSDchem:] synonym: "C3H4O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1775450 "Beilstein Registry Number" xref: ChemIDplus:98022-26-5 "CAS Registry Number" xref: KEGG COMPOUND:C05528 "KEGG COMPOUND" xref: MSDchem:SPV "MSDchem" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:38031 [Term] id: CHEBI:34987 name: sulfoacetic acid relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:38031 [Term] id: CHEBI:21260 name: cysteic acid synonym: "NC(CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H" RELATED InChI [ChEBI:] is_a: CHEBI:22278 is_a: CHEBI:37793 is_a: CHEBI:38031 [Term] id: CHEBI:17285 name: L-cysteic acid alt_id: CHEBI:13094 alt_id: CHEBI:44466 alt_id: CHEBI:6206 alt_id: CHEBI:44708 synonym: "(2R)-2-amino-3-sulfopropanoic acid" RELATED [IUPAC:] synonym: "L-cysteic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteic acid" EXACT [IntEnz:] synonym: "3-sulfo-L-alanine" RELATED [MSDchem:] synonym: "CYSTEINESULFONIC ACID" RELATED [MSDchem:] synonym: "2-Amino-3-sulfopropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Sulfoalanine" RELATED [KEGG COMPOUND:] synonym: "L-Cysteate" RELATED [KEGG COMPOUND:] synonym: "L-Cysteic acid" EXACT [KEGG COMPOUND:] synonym: "C3H7NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1725492 "Beilstein Registry Number" xref: ChemIDplus:498-40-8 "CAS Registry Number" xref: MSDchem:OCS_LFOH "MSDchem" xref: KEGG COMPOUND:C00506 "KEGG COMPOUND" is_a: CHEBI:21260 is_a: CHEBI:37793 [Term] id: CHEBI:36397 name: thiomorpholine-3,5-dicarboxylic acid synonym: "1,4-thiomorpholine-3,5-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CSCC(N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:91828-95-4 "CAS Registry Number" is_a: CHEBI:33576 is_a: CHEBI:36393 is_a: CHEBI:35692 [Term] id: CHEBI:36398 name: (3R,5S)-thiomorpholine-3,5-dicarboxylic acid synonym: "(3R,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:84627 "Beilstein Registry Number" is_a: CHEBI:36397 [Term] id: CHEBI:36399 name: (3S,5S)-thiomorpholine-3,5-dicarboxylic acid synonym: "(3S,5S)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] is_a: CHEBI:36397 relationship: is_enantiomer_of CHEBI:36400 [Term] id: CHEBI:36400 name: (3R,5R)-thiomorpholine-3,5-dicarboxylic acid synonym: "(3R,5R)-thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:4294091 "Beilstein Registry Number" is_a: CHEBI:36397 relationship: is_enantiomer_of CHEBI:36399 [Term] id: CHEBI:18091 name: asparagusic acid alt_id: CHEBI:2876 alt_id: CHEBI:22657 synonym: "1,2-dithiolane-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagusic acid" EXACT [ChemIDplus:] synonym: "Asparagusate" RELATED [KEGG COMPOUND:] synonym: "C4H6O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:112178 "Beilstein Registry Number" xref: KEGG COMPOUND:2224-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01892 "KEGG COMPOUND" xref: ChemIDplus:2224-02-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38226 relationship: is_conjugate_acid_of CHEBI:13862 is_a: CHEBI:33576 is_a: CHEBI:38336 is_a: CHEBI:39192 [Term] id: CHEBI:47871 name: mercaptopropanoic acid synonym: "mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] xref: ChemIDplus:30232-12-3 "CAS Registry Number" is_a: CHEBI:33576 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:44111 name: 3-mercaptopropanoic acid synonym: "2-mercaptoethanecarboxylic acid" RELATED [ChemIDplus:] synonym: "3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:] synonym: "3-mercaptopropionic acid" RELATED [ChemIDplus:] synonym: "3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-thiohydracrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-thiolpropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-thiopropanoic acid" RELATED [ChemIDplus:] synonym: "3-thiopropionic acid" RELATED [ChemIDplus:] synonym: "3MPA" RELATED [ChemIDplus:] synonym: "beta-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-thiopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "BETA-MERCAPTOPROPIONIC ACID" RELATED [MSDchem:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:101294 "Gmelin Registry Number" xref: ChemIDplus:107-96-0 "CAS Registry Number" xref: NIST Chemistry WebBook:107-96-0 "CAS Registry Number" xref: Beilstein:773807 "Beilstein Registry Number" xref: MSDchem:MPT "MSDchem" is_a: CHEBI:47871 [Term] id: CHEBI:47872 name: 2-mercaptopropanoic acid synonym: "2-mercaptopropanoic acid" EXACT [ChemIDplus:] synonym: "2-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiolactic acid" RELATED [ChemIDplus:] synonym: "2-thiolpropionic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-mercaptopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "thiolactic acid" RELATED [ChemIDplus:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:278121 "Gmelin Registry Number" xref: Beilstein:506218 "Beilstein Registry Number" xref: ChemIDplus:79-42-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-42-5 "CAS Registry Number" is_a: CHEBI:47871 [Term] id: CHEBI:47873 name: (S)-2-mercaptopropanoic acid synonym: "(2S)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1720254 "Beilstein Registry Number" is_a: CHEBI:47872 relationship: is_enantiomer_of CHEBI:47874 [Term] id: CHEBI:47874 name: (R)-2-mercaptopropanoic acid synonym: "(2R)-2-mercaptopropanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1720255 "Beilstein Registry Number" is_a: CHEBI:47872 relationship: is_enantiomer_of CHEBI:47873 [Term] id: CHEBI:46883 name: carboxy group alt_id: CHEBI:41420 alt_id: CHEBI:23025 synonym: "CARBOXY GROUP" EXACT [MSDchem:] synonym: "-C(O)OH" RELATED [IUPAC:] synonym: "-CO2H" RELATED [ChEBI:] synonym: "-COOH" RELATED [IUPAC:] synonym: "carboxy" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxyl group" RELATED [ChEBI:] synonym: "CHO2" RELATED FORMULA [ChEBI:] xref: MSDchem:CBX "MSDchem" is_a: CHEBI:33249 relationship: is_part_of CHEBI:33575 [Term] id: CHEBI:35742 name: tetracarboxylic acids def: "Oxoacids containing four carboxy groups." [] synonym: "tetracarboxylic acid" RELATED [ChEBI:] synonym: "C4H4O8R" RELATED FORMULA [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:42191 name: ethylenediaminetetraacetic acid alt_id: CHEBI:4735 alt_id: CHEBI:42189 synonym: "Acide ethylenediaminetetracetique" RELATED [ChemIDplus:] synonym: "acide edetique" RELATED INN [ChemIDplus:] synonym: "acido edetico" RELATED INN [ChemIDplus:] synonym: "acidum edeticum" RELATED INN [ChemIDplus:] synonym: "edetic acid" RELATED INN [ChemIDplus:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "EDTA" RELATED [KEGG COMPOUND:] synonym: "Edetic acid" RELATED [KEGG COMPOUND:] synonym: "Ethylenediaminetetraacetic acid" EXACT [KEGG COMPOUND:] synonym: "H4edta" RELATED [IUPAC:] synonym: "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)" RELATED [NIST Chemistry WebBook:] synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC:] synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" RELATED [MSDchem:] synonym: "C10H16N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" RELATED InChI [ChEBI:] xref: Beilstein:1716295 "Beilstein Registry Number" xref: DrugBank:DB00974 "DrugBank" xref: ChemIDplus:60-00-4 "CAS Registry Number" xref: KEGG COMPOUND:60-00-4 "CAS Registry Number" xref: NIST Chemistry WebBook:60-00-4 "CAS Registry Number" xref: KEGG COMPOUND:C00284 "KEGG COMPOUND" xref: MSDchem:EDT "MSDchem" is_a: CHEBI:38161 is_a: CHEBI:50247 is_a: CHEBI:50249 is_a: CHEBI:35742 is_a: CHEBI:31577 [Term] id: CHEBI:30740 name: ethylene glycol bis(2-aminoethyl)tetraacetic acid synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid" RELATED [ChemIDplus:] synonym: "EGTA" RELATED [ChemIDplus:] synonym: "Egtazic acid" RELATED [ChemIDplus:] synonym: "H4egta" RELATED [IUPAC:] synonym: "[ethylenebis(oxyethylenenitrilo)]tetraacetic acid" RELATED [ChEBI:] synonym: "ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI:] synonym: "C14H24N2O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI:] xref: Beilstein:1717370 "Beilstein Registry Number" xref: Gmelin:234970 "Gmelin Registry Number" xref: ChemIDplus:67-42-5 "CAS Registry Number" is_a: CHEBI:35742 [Term] id: CHEBI:33024 name: H4atta synonym: "2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetic acid" RELATED [IUPAC:] synonym: "ATTA" RELATED [ChEBI:] synonym: "[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)" RELATED [ChEBI:] synonym: "C39H33N5O8" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c2cc(cc(n2)-c3cccc(CN(CC(O)=O)CC(O)=O)n3)-c4c5ccccc5cc6ccccc46" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/f/h45,47,49,51H" RELATED InChI [ChEBI:] xref: Beilstein:10230862 "Beilstein Registry Number" xref: Gmelin:2398356 "Gmelin Registry Number" is_a: CHEBI:35742 relationship: is_conjugate_acid_of CHEBI:33027 [Term] id: CHEBI:35743 name: pentacarboxylic acids def: "Oxoacids containing five carboxy groups." [] synonym: "pentacarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:35739 name: pentetic acid synonym: "1,1,4,7,7-diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetic acid" RELATED [IUPAC:] synonym: "N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Complexon V" RELATED [ChemIDplus:] synonym: "DTPA" RELATED [NIST Chemistry WebBook:] synonym: "H5dtpa" RELATED [IUPAC:] synonym: "Titriplex V" RELATED [ChemIDplus:] synonym: "[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]" RELATED [IUPAC:] synonym: "diethylenetriamine-N,N,N',N'',N''-pentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "diethylenetriaminepentaacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "diethylenetriaminepentacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "pentacarboxymethyldiethylenetriamine" RELATED [NIST Chemistry WebBook:] synonym: "pentetic acid" EXACT [ChemIDplus:] synonym: "C14H23N3O10" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/f/h18,20,22,24,26H" RELATED InChI [ChEBI:] xref: ChemIDplus:1810219 "Beilstein Registry Number" xref: Gmelin:41509 "Gmelin Registry Number" xref: ChemIDplus:67-43-6 "CAS Registry Number" xref: NIST Chemistry WebBook:67-43-6 "CAS Registry Number" is_a: CHEBI:35743 relationship: is_conjugate_acid_of CHEBI:35764 [Term] id: CHEBI:37838 name: carboacyl groups synonym: "carboacyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxylic acyl groups" RELATED [IUPAC:] relationship: is_substituent_group_from CHEBI:33575 is_a: CHEBI:22221 [Term] id: CHEBI:27207 name: univalent carboacyl groups def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] synonym: "univalent acyl group" RELATED [ChEBI:] synonym: "univalent carboacyl group" RELATED [ChEBI:] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI:] is_a: CHEBI:37838 [Term] id: CHEBI:40574 name: acetyl group alt_id: CHEBI:40569 alt_id: CHEBI:22190 synonym: "ACETYL GROUP" EXACT [MSDchem:] synonym: "1-oxoethanido" EXACT IUPAC_NAME [IUPAC:] synonym: "-C(O)CH3" RELATED [ChEBI:] synonym: "Ac" RELATED [IUPAC:] synonym: "CH3-CO-" RELATED [IUPAC:] synonym: "acetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O" RELATED FORMULA [ChEBI:] xref: MSDchem:ACE "MSDchem" is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:22487 name: alpha-aminoacyl groups def: "An alpha-aminoacyl group is an acyl group formed by loss of OH from the carboxy group of an alpha-amino acid." [] synonym: "aminoacyl group" RELATED [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:33704 [Term] id: CHEBI:22280 name: alanyl group synonym: "2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminopropionyl" RELATED [ChEBI:] synonym: "alanyl" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:16449 [Term] id: CHEBI:32437 name: D-alanyl group synonym: "(2R)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ala-" RELATED [JCBN:] synonym: "D-alanyl" RELATED [JCBN:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22280 relationship: is_enantiomer_of CHEBI:32433 relationship: is_substituent_group_from CHEBI:15570 [Term] id: CHEBI:22445 name: alpha-aspartyl group synonym: "2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aspart-1-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32466 name: D-alpha-aspartyl group synonym: "(2R)-2-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "D-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Asp-" RELATED [JCBN:] synonym: "D-aspart-1-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22445 relationship: is_enantiomer_of CHEBI:32462 [Term] id: CHEBI:22453 name: alpha-glutamyl group synonym: "2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-1-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:32479 name: D-alpha-glutamyl group synonym: "(2R)-2-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "D-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Glu-" RELATED [JCBN:] synonym: "D-glutam-1-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22453 relationship: is_enantiomer_of CHEBI:46855 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:26380 name: pteroylglutamyl group synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-gamma-L-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "folyl group" RELATED [ChEBI:] synonym: "C19H18N7O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 [Term] id: CHEBI:25987 name: phenylalanyl group synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanyl" RELATED [JCBN:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:32500 name: D-phenylalanyl group synonym: "(2R)-2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Phe-" RELATED [JCBN:] synonym: "D-phenylalanyl" RELATED [JCBN:] synonym: "C9H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:25987 relationship: is_enantiomer_of CHEBI:32496 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:37906 name: histidyl group alt_id: CHEBI:24603 alt_id: CHEBI:24602 synonym: "2-amino-3-(1H-imidazol-4-yl)propanoyl" RELATED [IUPAC:] synonym: "histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:32522 name: D-histidyl group synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-His-" RELATED [JCBN:] synonym: "D-histidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37906 relationship: is_enantiomer_of CHEBI:32514 relationship: is_substituent_group_from CHEBI:27947 [Term] id: CHEBI:37905 name: isoleucyl group alt_id: CHEBI:24900 alt_id: CHEBI:30773 synonym: "rel-(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "isoleucyl" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:24898 [Term] id: CHEBI:32610 name: D-isoleucyl group synonym: "(2R,3R)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ile-" RELATED [JCBN:] synonym: "D-isoleucyl" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37905 relationship: is_enantiomer_of CHEBI:32606 relationship: is_substituent_group_from CHEBI:27730 [Term] id: CHEBI:37903 name: lysyl group alt_id: CHEBI:30777 alt_id: CHEBI:25096 synonym: "2,6-diaminohexanoyl" RELATED [IUPAC:] synonym: "lysyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:32559 name: D-lysyl group synonym: "(2R)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lys-" RELATED [JCBN:] synonym: "D-lysyl" RELATED [JCBN:] synonym: "C6H13N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37903 relationship: is_enantiomer_of CHEBI:32553 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:37904 name: leucyl group alt_id: CHEBI:25019 alt_id: CHEBI:30774 synonym: "2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "leucyl" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:25017 [Term] id: CHEBI:32625 name: D-leucyl group synonym: "(2R)-2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Leu-" RELATED [JCBN:] synonym: "D-leucyl" RELATED [JCBN:] synonym: "C6H12NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37904 relationship: is_enantiomer_of CHEBI:32621 relationship: is_substituent_group_from CHEBI:28225 [Term] id: CHEBI:22656 name: asparaginyl group synonym: "2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "asparaginyl" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:32653 name: D-asparaginyl group synonym: "(2R)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Asp-" RELATED [JCBN:] synonym: "D-asparaginyl" RELATED [JCBN:] synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22656 relationship: is_enantiomer_of CHEBI:50348 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:26274 name: prolyl group synonym: "prolyl" RELATED [ChEBI:] synonym: "pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:26271 [Term] id: CHEBI:32869 name: D-prolyl group synonym: "(2R)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Pro-" RELATED [ChEBI:] synonym: "D-prolyl" RELATED [JCBN:] synonym: "C5H8NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:26274 relationship: is_enantiomer_of CHEBI:32865 relationship: is_substituent_group_from CHEBI:16313 [Term] id: CHEBI:24320 name: glutaminyl group synonym: "2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutaminyl" RELATED [JCBN:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:32674 name: D-glutaminyl group synonym: "(2R)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Gln-" RELATED [JCBN:] synonym: "D-glutaminyl" RELATED [JCBN:] synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24320 relationship: is_enantiomer_of CHEBI:32667 relationship: is_substituent_group_from CHEBI:17061 [Term] id: CHEBI:37901 name: seryl group alt_id: CHEBI:26651 alt_id: CHEBI:26654 synonym: "2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "seryl" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:17822 [Term] id: CHEBI:32842 name: D-seryl group synonym: "(2R)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ser-" RELATED [JCBN:] synonym: "D-seryl" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37901 relationship: is_enantiomer_of CHEBI:32838 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:37900 name: threonyl group alt_id: CHEBI:26990 alt_id: CHEBI:26989 synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "threonyl" RELATED [JCBN:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:32829 name: D-threonyl group synonym: "(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Thr-" RELATED [JCBN:] synonym: "D-threonyl" RELATED [JCBN:] synonym: "C4H8NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37900 relationship: is_enantiomer_of CHEBI:32823 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:32755 name: selenocysteinyl group synonym: "2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteinyl" RELATED [JCBN:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:9093 [Term] id: CHEBI:32749 name: D-selenocysteinyl group synonym: "(2S)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Sec-" RELATED [ChEBI:] synonym: "D-selenocysteinyl" RELATED [JCBN:] synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:32755 relationship: is_enantiomer_of CHEBI:32745 relationship: is_substituent_group_from CHEBI:30001 [Term] id: CHEBI:37897 name: valyl group alt_id: CHEBI:27270 alt_id: CHEBI:27271 synonym: "2-amino-3-methylbutanoyl" RELATED [IUPAC:] synonym: "valyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:32857 name: D-valyl group synonym: "(2R)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Val-" RELATED [JCBN:] synonym: "D-valyl" RELATED [JCBN:] synonym: "C5H10NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:37897 relationship: is_enantiomer_of CHEBI:32853 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:37899 name: tryptophyl group alt_id: CHEBI:27166 alt_id: CHEBI:27167 synonym: "2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophyl" RELATED [IUPAC:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:32718 name: D-tryptophyl group synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Trp-" RELATED [JCBN:] synonym: "D-tryptophyl" RELATED [JCBN:] synonym: "C11H11N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:37899 relationship: is_enantiomer_of CHEBI:32706 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:37898 name: tyrosyl group alt_id: CHEBI:27168 alt_id: CHEBI:27179 synonym: "2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosyl" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22487 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:32778 name: D-tyrosyl group synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Tyr-" RELATED [JCBN:] synonym: "D-tyrosyl" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37898 relationship: is_enantiomer_of CHEBI:32764 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:22619 name: arginyl group synonym: "2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "2-amino-5-guanidinovaleryl" RELATED [ChEBI:] synonym: "arginyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29016 is_a: CHEBI:22487 [Term] id: CHEBI:32691 name: D-arginyl group synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoyl" RELATED [JCBN:] synonym: "D-Arg-" RELATED [JCBN:] synonym: "D-arginyl" RELATED [JCBN:] synonym: "C6H13N4O" RELATED FORMULA [ChEBI:] is_a: CHEBI:22619 relationship: is_enantiomer_of CHEBI:32684 relationship: is_substituent_group_from CHEBI:15816 [Term] id: CHEBI:22733 name: benzoyl group synonym: "Bz" RELATED [ChEBI:] synonym: "C6H5-CO-" RELATED [IUPAC:] synonym: "benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylcarbonyl" RELATED [IUPAC:] synonym: "C7H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30746 [Term] id: CHEBI:22832 name: beta-aspartyl group synonym: "3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "aspart-4-yl" RELATED [IUPAC:] synonym: "aspart-4-yl group" RELATED [ChEBI:] synonym: "isoaspartyl" RELATED [ChEBI:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32467 name: D-beta-aspartyl group synonym: "(3R)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "D-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspart-4-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22832 relationship: is_enantiomer_of CHEBI:48098 [Term] id: CHEBI:48098 name: L-beta-aspartyl group alt_id: CHEBI:43402 alt_id: CHEBI:32463 synonym: "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" RELATED [MSDchem:] synonym: "(3S)-3-amino-3-carboxypropanoyl" RELATED [IUPAC:] synonym: "L-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-4-yl" RELATED [IUPAC:] synonym: "C4H6NO3" RELATED FORMULA [ChEBI:] xref: MSDchem:IAS "MSDchem" is_a: CHEBI:22832 relationship: is_enantiomer_of CHEBI:32467 relationship: is_substituent_group_from CHEBI:17053 [Term] id: CHEBI:22885 name: biotinyl group is_a: CHEBI:27207 [Term] id: CHEBI:23004 name: carbamoyl group synonym: "-C(O)NH2" RELATED [ChEBI:] synonym: "-CONH2" RELATED [IUPAC:] synonym: "aminocarbonyl" RELATED [IUPAC:] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carboxamide" RELATED [IUPAC:] synonym: "CH2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_part_of CHEBI:37622 relationship: is_substituent_group_from CHEBI:28616 [Term] id: CHEBI:23220 name: cholyl group synonym: "3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "cholalyl" RELATED [ChEBI:] synonym: "cholyl" RELATED [ChEBI:] synonym: "C24H39O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:23916 name: enoyl groups def: "Acyl groups derived from alkenoic acids." [] synonym: "enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "enoyl group" RELATED [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24027 name: fatty-acyl groups is_a: CHEBI:27207 [Term] id: CHEBI:22610 name: arachidonoyl group synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenoyl" RELATED [ChEBI:] synonym: "Delta4Ach" RELATED [CBN:] synonym: "arachidonoyl" RELATED [CBN:] synonym: "C20H31O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:22614 name: arachidoyl group synonym: "Ach" RELATED [CBN:] synonym: "CH3-[CH2]18-CO-" RELATED [IUPAC:] synonym: "arachidoyl" RELATED [CBN:] synonym: "arachidyl group" RELATED [ChEBI:] synonym: "arachyl group" RELATED [ChEBI:] synonym: "eicosanoyl" RELATED [ChEBI:] synonym: "eicosanoyl group" RELATED [ChEBI:] synonym: "icosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:22696 name: behenoyl group synonym: "Beh" RELATED [CBN:] synonym: "CH3-[CH2]20-CO-" RELATED [IUPAC:] synonym: "behenoyl" RELATED [CBN:] synonym: "docosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H43O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:23868 name: dodecenoyl group is_a: CHEBI:24027 [Term] id: CHEBI:23904 name: elaidoyl group synonym: "(9E)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadec-9-enoyl" RELATED [ChEBI:] synonym: "elaidoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:23908 name: eleostearoyl group synonym: "eleostearoyl" RELATED [ChEBI:] synonym: "octadeca-9,11,13-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:25439 name: mycolyl group is_a: CHEBI:24027 [Term] id: CHEBI:25503 name: nervonoyl group synonym: "(15Z)-tetracos-15-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-tetracos-15-enoyl" RELATED [ChEBI:] synonym: "cis-15-tetracosenoyl" RELATED [CBN:] synonym: "Ner" RELATED [CBN:] synonym: "nervonoyl" RELATED [CBN:] synonym: "C24H45O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:25837 name: palmitoleoyl group synonym: "(9Z)-hexadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "DeltaPam" RELATED [CBN:] synonym: "palmitoleoyl" RELATED [CBN:] synonym: "C16H29O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:45021 name: palmitoyl group alt_id: CHEBI:25839 alt_id: CHEBI:45019 synonym: "CH3-[CH2]14-CO-" RELATED [IUPAC:] synonym: "Pam" RELATED [CBN:] synonym: "hexadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitoyl" RELATED [CBN:] synonym: "PALMITOYL" RELATED [MSDchem:] synonym: "C16H31O" RELATED FORMULA [ChEBI:] xref: MSDchem:PLY "MSDchem" is_a: CHEBI:24027 [Term] id: CHEBI:26753 name: stearoyl group synonym: "CH3-[CH2]16-CO-" RELATED [IUPAC:] synonym: "Ste" RELATED [CBN:] synonym: "octadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "stearoyl" RELATED [CBN:] synonym: "C18H35O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24027 [Term] id: CHEBI:27261 name: vaccenoyl groups is_a: CHEBI:24027 [Term] id: CHEBI:23313 name: cis-vaccenoyl group synonym: "(11Z)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "cis-vaccenoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27261 [Term] id: CHEBI:27080 name: trans-vaccenoyl group synonym: "(11E)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-octadec-11-enoyl" RELATED [ChEBI:] synonym: "trans-vaccenoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27261 [Term] id: CHEBI:42485 name: formyl group alt_id: CHEBI:42480 alt_id: CHEBI:24089 synonym: "aldehyde group" EXACT IUPAC_NAME [IUPAC:] synonym: "carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "FORMYL GROUP" EXACT [MSDchem:] synonym: "-CH(O)" RELATED [IUPAC:] synonym: "-CHO" RELATED [IUPAC:] synonym: "Fo" RELATED [CBN:] synonym: "H-CO-" RELATED [IUPAC:] synonym: "formyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methanoyl" RELATED [IUPAC:] synonym: "CHO" RELATED FORMULA [ChEBI:] xref: MSDchem:FOR "MSDchem" relationship: is_part_of CHEBI:17478 is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30751 relationship: is_substituent_group_from CHEBI:16842 [Term] id: CHEBI:24190 name: gamma-glutamyl group synonym: "4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-5-yl" RELATED [IUPAC:] synonym: "isoglutamyl group" RELATED [ChEBI:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:32480 name: D-gamma-glutamyl group synonym: "(4R)-4-amino-4-carboxybutanoyl" RELATED [IUPAC:] synonym: "D-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutam-5-yl" RELATED [IUPAC:] synonym: "C5H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24190 relationship: is_enantiomer_of CHEBI:32474 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:24303 name: glucuronosyl group is_a: CHEBI:27207 [Term] id: CHEBI:24307 name: D-glucuronoyl group synonym: "D-glucuronoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glucuronoyl group" RELATED [ChEBI:] synonym: "C6H9O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24363 name: glyceroyl 2,3-dihydroxypropanoyl group is_a: CHEBI:27207 [Term] id: CHEBI:24364 name: glyceryl group synonym: "1,2,3-propanetriyl" RELATED [ChEBI:] synonym: "glyceryl" RELATED [ChEBI:] synonym: "propane-1,2,3-triyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:24365 name: glycidoyl 2,3-epoxypropanoyl group is_a: CHEBI:27207 [Term] id: CHEBI:30884 name: glycoloyl group alt_id: CHEBI:24394 alt_id: CHEBI:19631 synonym: "Gc" RELATED [CBN:] synonym: "glycoloyl" RELATED [CBN:] synonym: "glycolyl" RELATED [ChEBI:] synonym: "hydroxyacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 is_a: CHEBI:23020 [Term] id: CHEBI:24403 name: glycosyl groups def: "A glycosyl group is a group obtained by removing the hydroxy group from the hemiacetal function of a monosaccharide and, by extension, of a lower oligosaccharide." [] synonym: "glycosyl group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe glycosyle" RELATED [IUPAC:] is_a: CHEBI:27207 [Term] id: CHEBI:24164 name: galactosyl groups is_a: CHEBI:24403 [Term] id: CHEBI:22778 name: beta-D-galactosyl groups is_a: CHEBI:24164 [Term] id: CHEBI:16124 name: alpha-L-fucosyl-1,2-beta-D-galactosyl group alt_id: CHEBI:12334 alt_id: CHEBI:10292 alt_id: CHEBI:22459 synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-L-fucosyl-1,2-beta-D-galactosyl-R" RELATED [IntEnz:] synonym: "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "C12H21O9" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04467 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:16361 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:10310 alt_id: CHEBI:12290 alt_id: CHEBI:22428 synonym: "3-O-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranosyl" RELATED [IUPAC:] synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [IntEnz:] synonym: "C17H28NO13" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04683 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:17483 name: alpha-N-acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group alt_id: CHEBI:10314 alt_id: CHEBI:22436 alt_id: CHEBI:12291 synonym: "5-acetamido-3,5-dideoxy-L-glycero-alpha-L-altro-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" RELATED [IntEnz:] synonym: "C28H45N2O21" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04887 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:16289 name: beta-D-galactosyl group alt_id: CHEBI:12372 alt_id: CHEBI:22777 alt_id: CHEBI:10414 synonym: "beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-R" RELATED [IntEnz:] synonym: "beta-D-galactosyl" RELATED [ChEBI:] synonym: "beta-D-Galp" RELATED [JCBN:] synonym: "beta-D-Galactosyl-R" RELATED [KEGG COMPOUND:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02900 "KEGG COMPOUND" is_a: CHEBI:22778 [Term] id: CHEBI:24281 name: glucosyl groups is_a: CHEBI:24403 [Term] id: CHEBI:17227 name: D-galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl group alt_id: CHEBI:20963 alt_id: CHEBI:12939 alt_id: CHEBI:4144 synonym: "D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [IntEnz:] synonym: "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] synonym: "C18H31O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04775 "KEGG COMPOUND" is_a: CHEBI:24281 [Term] id: CHEBI:20966 name: D-galactosyl-1,4beta-D-glucosyl group is_a: CHEBI:24281 [Term] id: CHEBI:24280 name: glucosyl group is_a: CHEBI:24281 [Term] id: CHEBI:30684 name: alpha-glucosyl group synonym: "alpha-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-glucosyl" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24280 [Term] id: CHEBI:30697 name: beta-glucosyl group synonym: "beta-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-glucosyl" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:24280 [Term] id: CHEBI:24399 name: glycosaminyl groups is_a: CHEBI:24403 [Term] id: CHEBI:24160 name: galactosaminyl groups is_a: CHEBI:24399 [Term] id: CHEBI:21507 name: N-acetyl-D-galactosaminyl groups is_a: CHEBI:24160 [Term] id: CHEBI:17850 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12296 alt_id: CHEBI:10305 alt_id: CHEBI:22429 synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04926 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16565 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:10307 alt_id: CHEBI:22431 alt_id: CHEBI:12297 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04901 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16901 name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group alt_id: CHEBI:22430 alt_id: CHEBI:12298 alt_id: CHEBI:10306 synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04885 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:15876 name: beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:22781 alt_id: CHEBI:12359 alt_id: CHEBI:10386 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04902 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:17723 name: beta-D-galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:10385 alt_id: CHEBI:22780 alt_id: CHEBI:12360 synonym: "2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04889 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16117 name: beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group alt_id: CHEBI:22785 alt_id: CHEBI:10387 alt_id: CHEBI:12361 synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:22783 name: beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranosyl" RELATED [JCBN:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04750 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:17581 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:21587 alt_id: CHEBI:12548 alt_id: CHEBI:7174 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04930 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16250 name: N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl group alt_id: CHEBI:12445 alt_id: CHEBI:7173 alt_id: CHEBI:12550 alt_id: CHEBI:21586 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranosyl" RELATED [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01306 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:16478 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl group alt_id: CHEBI:7177 alt_id: CHEBI:21590 alt_id: CHEBI:12446 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminyl-R" RELATED [IntEnz:] synonym: "C24H40N3O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04917 "KEGG COMPOUND" is_a: CHEBI:21507 [Term] id: CHEBI:24272 name: glucosaminyl groups is_a: CHEBI:24399 [Term] id: CHEBI:21524 name: N-acetyl-D-glucosaminyl groups is_a: CHEBI:24272 [Term] id: CHEBI:18914 name: 1,3-beta-D-galactosyl-(1,4-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group synonym: "1,3-beta-D-galactosyl-(alpha-1,4-l-fucosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:18915 name: 3-O-beta-D-galactosyl-N-acetyl-D-glucosaminyl group synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:18939 name: 1,4-beta-D-galactosyl-(1,3-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group synonym: "1,4-beta-D-galactopyranosyl-(alpha-1,3-L-fucopyranosyl)-N-acetyl-D-glucosaminyl group" RELATED [ChEBI:] synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34NO14" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:17571 name: beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:22787 alt_id: CHEBI:18940 alt_id: CHEBI:10388 alt_id: CHEBI:12369 synonym: "2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranosyl" RELATED [IUPAC:] synonym: "beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [IntEnz:] synonym: "C14H24NO10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00694 "KEGG COMPOUND" is_a: CHEBI:21524 is_a: CHEBI:21524 [Term] id: CHEBI:17785 name: alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12312 alt_id: CHEBI:22376 alt_id: CHEBI:10237 synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [IntEnz:] synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04855 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:22381 name: alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group" EXACT [ChEBI:] synonym: "C20H34NO16" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:22779 name: beta-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21580 name: N-acetyl-beta-D-glucosaminyl-1,2-(N-acetyl-beta-D-glucosaminyl-1,6)-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21581 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3(6)-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl,1,6(3))-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21582 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-(N-acetyl-beta-D-glucosaminyl-1,4)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group is_a: CHEBI:21524 [Term] id: CHEBI:21583 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-1,4-N-acetyl-beta-D-glucosaminyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-mannopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:21524 [Term] id: CHEBI:16059 name: N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:12549 alt_id: CHEBI:21588 alt_id: CHEBI:7175 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [IntEnz:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04890 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:16198 name: N-acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl group alt_id: CHEBI:7180 alt_id: CHEBI:21593 alt_id: CHEBI:12551 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" RELATED [IntEnz:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04891 "KEGG COMPOUND" is_a: CHEBI:21524 [Term] id: CHEBI:24770 name: iduronosyl group is_a: CHEBI:24403 [Term] id: CHEBI:24845 name: 5'-inosinyl group synonym: "5'-inosinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "inosinyl group" RELATED [ChEBI:] synonym: "C10H12N4O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:25171 name: mannosyl groups is_a: CHEBI:24403 [Term] id: CHEBI:18638 name: (N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group" EXACT [ChEBI:] synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:22406 name: alpha-D-mannosyl-1,3-(r1)-beta-D-mannosyl group is_a: CHEBI:25171 [Term] id: CHEBI:25170 name: mannosyl group is_a: CHEBI:25171 [Term] id: CHEBI:32618 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-beta-D-mannosyl group alt_id: CHEBI:7171 alt_id: CHEBI:21584 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" RELATED [KEGG COMPOUND:] synonym: "C20H34NO15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04880 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:32890 name: N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl group alt_id: CHEBI:21585 alt_id: CHEBI:7172 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl" RELATED [ChEBI:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C34H57N2O25" RELATED FORMULA [ChEBI:] synonym: "C34H57N2O26R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04937 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:21589 name: N-acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl group synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C42H70N3O30" RELATED FORMULA [ChEBI:] is_a: CHEBI:25171 [Term] id: CHEBI:32601 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-beta-D-mannosyl group alt_id: CHEBI:7178 alt_id: CHEBI:21591 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04906 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:32602 name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-D-mannosyl group alt_id: CHEBI:21592 alt_id: CHEBI:7179 synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R" RELATED [KEGG COMPOUND:] synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04934 "KEGG COMPOUND" is_a: CHEBI:25171 [Term] id: CHEBI:25509 name: neuraminosyl group is_a: CHEBI:24403 [Term] id: CHEBI:25510 name: neuraminoyl group synonym: "(2R,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carbonyl" RELATED [IUPAC:] synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "neuraminoyl" RELATED [ChEBI:] synonym: "C9H16NO7" RELATED FORMULA [ChEBI:] is_a: CHEBI:24403 [Term] id: CHEBI:26566 name: ribosyl groups is_a: CHEBI:24403 [Term] id: CHEBI:22259 name: adenosinediphosphoribosyl group synonym: "ADPribosyl" RELATED [ChEBI:] synonym: "C15H22N5O13P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 [Term] id: CHEBI:26565 name: ribosyl group synonym: "ribofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ribosyl" RELATED [ChEBI:] synonym: "C5H9O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:26566 [Term] id: CHEBI:26668 name: sialosyl group def: "A glycosyl group derived by removal of the exomeric hydroxy group from any of the sialic acids." [] is_a: CHEBI:24403 [Term] id: CHEBI:24408 name: glycosyloxy groups is_a: CHEBI:27207 [Term] id: CHEBI:24292 name: beta-D-glucopyranosyloxy group synonym: "beta-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "glucosyloxy group" RELATED [ChEBI:] synonym: "C6H11O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:24408 [Term] id: CHEBI:24492 name: hemicystyl group is_a: CHEBI:27207 [Term] id: CHEBI:25134 name: malonyl group synonym: "malonyl" RELATED [ChEBI:] synonym: "propanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:25353 name: mevalonoyl group is_a: CHEBI:27207 [Term] id: CHEBI:25417 name: montanoyl group synonym: "CH3-[CH2]26-CO-" RELATED [IUPAC:] synonym: "Mon" RELATED [CBN:] synonym: "montanoyl" RELATED [CBN:] synonym: "octacosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H55O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:25433 name: muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-D-glucos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "muramyl" RELATED [ChEBI:] synonym: "muramyl group" EXACT [ChEBI:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:21847 name: N(5)-glutamino group synonym: "4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-glutamino" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:32676 name: N(5)-D-glutamino group synonym: "(4R)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-D-glutamino" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21847 relationship: is_substituent_group_from CHEBI:17061 relationship: is_enantiomer_of CHEBI:32669 [Term] id: CHEBI:32669 name: N(5)-L-glutamino group synonym: "(4S)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-L-glutamino" RELATED [JCBN:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21847 relationship: is_substituent_group_from CHEBI:18050 relationship: is_enantiomer_of CHEBI:32676 [Term] id: CHEBI:25613 name: nucleotidyl groups is_a: CHEBI:27207 [Term] id: CHEBI:22263 name: 5'-adenylyl group synonym: "5'-adenylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenylyl group" RELATED [ChEBI:] synonym: "C10H13N5O6P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:23526 name: 5'-cytidylyl group synonym: "5'-cytidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cytidylyl group" RELATED [ChEBI:] synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:27003 name: 5'-thymidylyl group synonym: "5'-thymidylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thymidylyl group" RELATED [ChEBI:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:27244 name: 5'-uridylyl group synonym: "5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "uridylyl group" RELATED [ChEBI:] synonym: "C9H12N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:24460 name: 5'-guanylyl group synonym: "5'-guanylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "guanylyl group" RELATED [ChEBI:] synonym: "C10H13N5O7P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:26569 name: 5'-ribothymidylyl group synonym: "5-methyl-5'-uridylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ribothymidylyl group" RELATED [ChEBI:] synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:33512 name: 5'-inosinylyl group synonym: "5'-inosinylyl" EXACT IUPAC_NAME [IUPAC:] synonym: "inosinylyl group" RELATED [ChEBI:] synonym: "C10H13N4O8P" RELATED FORMULA [ChEBI:] is_a: CHEBI:25613 [Term] id: CHEBI:25850 name: pantothenyl group is_a: CHEBI:27207 [Term] id: CHEBI:25851 name: pantoyl group synonym: "2,4-dihydroxy-3,3-dimethylbutanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pantoyl" RELATED [ChEBI:] synonym: "C6H11O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:14737 [Term] id: CHEBI:25907 name: peptidyl group is_a: CHEBI:27207 [Term] id: CHEBI:26096 name: phthalyl group synonym: "2-carboxybenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Pht-" RELATED [JCBN:] synonym: "phthalyl" RELATED [JCBN:] synonym: "C8H5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:26294 name: propionyl group synonym: "CH3-CH2-CO-" RELATED [IUPAC:] synonym: "Pp" RELATED [CBN:] synonym: "propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propionyl" RELATED [CBN:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:30768 [Term] id: CHEBI:45360 name: pyruvoyl group synonym: "2-oxopropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-CO-" RELATED [IUPAC:] synonym: "PYRUVOYL GROUP" EXACT [MSDchem:] synonym: "C3H3O2" RELATED FORMULA [ChEBI:] xref: MSDchem:PVL "MSDchem" relationship: is_substituent_group_from CHEBI:32816 relationship: has_functional_parent CHEBI:26294 is_a: CHEBI:27207 [Term] id: CHEBI:26539 name: retinoyl group synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "retinoyl" RELATED [ChEBI:] synonym: "C20C27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:26670 name: sialoyl group def: "The acyl group derived from any of the sialic acids by removal of the hydroxy group from its carboxy group." [] is_a: CHEBI:27207 [Term] id: CHEBI:26810 name: 3-carboxypropanoyl group synonym: "3-carboxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxypropionyl group" RELATED [ChEBI:] synonym: "succinyl" RELATED [ChEBI:] synonym: "succinyl group" RELATED [ChEBI:] synonym: "C4H5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:15741 [Term] id: CHEBI:27107 name: trienoyl group is_a: CHEBI:27207 [Term] id: CHEBI:30692 name: anilinocarbonyl group alt_id: CHEBI:2731 alt_id: CHEBI:22560 synonym: "anilinocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Anilide" RELATED [KEGG COMPOUND:] synonym: "anilide group" RELATED [ChEBI:] synonym: "C7H6NO" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C01402 "KEGG COMPOUND" is_a: CHEBI:27207 [Term] id: CHEBI:26379 name: pteroyl group synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 [Term] id: CHEBI:30871 name: oxalo group synonym: "-CO-COOH" RELATED [ChEBI:] synonym: "HO-CO-CO-" RELATED [ChEBI:] synonym: "carboxycarbonyl" RELATED [IUPAC:] synonym: "oxalo" EXACT IUPAC_NAME [IUPAC:] synonym: "oxalyl" RELATED [IUBMB:] synonym: "C2HO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27207 relationship: is_substituent_group_from CHEBI:16995 [Term] id: CHEBI:37953 name: 3-carboxyprop-2-enoyl group synonym: "3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CO-CH=CH-COOH" RELATED [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22958 is_a: CHEBI:27207 [Term] id: CHEBI:25122 name: (Z)-3-carboxyprop-2-enoyl group synonym: "(2Z)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Mal-" RELATED [JCBN:] synonym: "maleyl" RELATED [JCBN:] synonym: "maleyl group" RELATED [ChEBI:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18300 is_a: CHEBI:37953 [Term] id: CHEBI:24126 name: (E)-3-carboxyprop-2-enoyl group synonym: "(2E)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18012 is_a: CHEBI:37953 [Term] id: CHEBI:48625 name: 2,6-dichlorobenzoyl group synonym: "2,6-dichlorobenzoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H3Cl2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48623 is_a: CHEBI:27207 relationship: is_part_of CHEBI:48459 relationship: is_part_of CHEBI:48479 relationship: is_part_of CHEBI:48463 relationship: is_part_of CHEBI:48523 relationship: is_part_of CHEBI:48478 [Term] id: CHEBI:23855 name: divalent carboacyl groups def: "A divalent carboacyl group is a group formed by loss of OH from two carboxy groups of a polycarboxylic acid." [] synonym: "divalent acyl group" RELATED [ChEBI:] synonym: "divalent carboacyl group" RELATED [ChEBI:] synonym: "divalent carboxylic acyl groups" RELATED [ChEBI:] is_a: CHEBI:37838 [Term] id: CHEBI:22663 name: aspartoyl group synonym: "2-aminobutanedioyl" RELATED [IUPAC:] synonym: "aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32464 name: L-aspartoyl group synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "L-aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17053 is_a: CHEBI:22663 relationship: is_enantiomer_of CHEBI:32468 [Term] id: CHEBI:32468 name: D-aspartoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "D-aspartoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22663 relationship: is_enantiomer_of CHEBI:32464 relationship: is_substituent_group_from CHEBI:17364 [Term] id: CHEBI:23315 name: citraconoyl group synonym: "(2Z)-2-methylbut-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylmaleyl" RELATED [ChEBI:] synonym: "citraconoyl" RELATED [ChEBI:] synonym: "citraconoyl group" EXACT [ChEBI:] synonym: "C5H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:24322 name: glutamoyl group synonym: "2-aminopentanedioyl" RELATED [IUPAC:] synonym: "glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:32481 name: D-glutamoyl group synonym: "(2R)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "D-glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24322 relationship: is_enantiomer_of CHEBI:32475 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:32475 name: L-glutamoyl group synonym: "(2S)-2-aminobutanedioyl" RELATED [IUPAC:] synonym: "L-glutamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24322 relationship: is_enantiomer_of CHEBI:32481 relationship: is_substituent_group_from CHEBI:16015 [Term] id: CHEBI:25138 name: maloyl group synonym: "2-hydroxybutanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxybutanedioyl" RELATED [ChEBI:] synonym: "maloyl" RELATED [ChEBI:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:26095 name: phthaloyl group synonym: "-Pht-" RELATED [JCBN:] synonym: "Pht<" RELATED [JCBN:] synonym: "benzene-1,2-dicarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phthaloyl" RELATED [JCBN:] synonym: "C8H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23855 [Term] id: CHEBI:37952 name: succinyl group synonym: "-Suc-" RELATED [JCBN:] synonym: "-CO-CH2-CH2-CO-" RELATED [IUPAC:] synonym: "Suc<" RELATED [JCBN:] synonym: "butanedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "succinyl" RELATED [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15741 is_a: CHEBI:23855 [Term] id: CHEBI:37954 name: butenedioyl group synonym: "-CO-CH=CH-CO-" RELATED [IUPAC:] synonym: "but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22958 is_a: CHEBI:23855 [Term] id: CHEBI:24125 name: fumaroyl group synonym: "(2E)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-but-2-enedioyl" RELATED [IUPAC:] synonym: "fumaroyl" RELATED [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18012 is_a: CHEBI:37954 [Term] id: CHEBI:25121 name: maleoyl group synonym: "(2Z)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-but-2-enedioyl" RELATED [IUPAC:] synonym: "-Mal-" RELATED [JCBN:] synonym: "Mal<" RELATED [JCBN:] synonym: "maleoyl" RELATED [IUPAC:] synonym: "C4H2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18300 is_a: CHEBI:37954 [Term] id: CHEBI:46867 name: indolyl carboxylic acids is_a: CHEBI:24828 is_a: CHEBI:33575 [Term] id: CHEBI:24810 name: indol-3-yl carboxylic acids is_a: CHEBI:46867 [Term] id: CHEBI:24813 name: 3-(indol-3-yl)lactic acid synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Indol-3-yl)lactic acid" EXACT [ChemIDplus:] synonym: "alpha-Hydroxy-1H-indole-3-propanoic acid" RELATED [ChemIDplus:] synonym: "indole-3-lactic acid" RELATED [ChEBI:] synonym: "C11H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1821-52-9 "CAS Registry Number" xref: Beilstein:86202 "Beilstein Registry Number" xref: KEGG COMPOUND:C02043 "KEGG COMPOUND" is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:17282 [Term] id: CHEBI:24803 name: indole-3-acetic acids is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:20791 name: 7-hydroxyoxindole-3-acetic acid is_a: CHEBI:24803 [Term] id: CHEBI:16411 name: indole-3-acetic acid alt_id: CHEBI:24802 alt_id: CHEBI:5905 synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(indol-3-yl)ethanoic acid" RELATED [ChEBI:] synonym: "3-Indolylessigsaeure" RELATED [ChEBI:] synonym: "IAA" RELATED [NIST Chemistry WebBook:] synonym: "IES" RELATED [ChEBI:] synonym: "heteroauxin" RELATED [NIST Chemistry WebBook:] synonym: "Indole-3-acetic acid" EXACT [KEGG COMPOUND:] synonym: "Indoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Gmelin:143197 "Gmelin Registry Number" xref: Beilstein:143358 "Beilstein Registry Number" xref: ChemIDplus:87-51-4 "CAS Registry Number" xref: NIST Chemistry WebBook:87-51-4 "CAS Registry Number" xref: KEGG COMPOUND:87-51-4 "CAS Registry Number" xref: KEGG COMPOUND:C00954 "KEGG COMPOUND" is_a: CHEBI:25384 is_a: CHEBI:37848 is_a: CHEBI:24803 is_a: CHEBI:22676 relationship: is_conjugate_acid_of CHEBI:30854 [Term] id: CHEBI:25751 name: oxindole-3-acetic acid is_a: CHEBI:24803 is_a: CHEBI:38459 [Term] id: CHEBI:49662 name: indomethacin alt_id: CHEBI:5918 alt_id: CHEBI:49660 synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" RELATED [ChemIDplus:] synonym: "Indocin" RELATED [ChemIDplus:] synonym: "Indometacin" RELATED [KEGG COMPOUND:] synonym: "Indomethacin" EXACT [KEGG COMPOUND:] synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "INDOMETHACIN" EXACT [MSDchem:] synonym: "C19H16ClNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] xref: Gmelin:1446006 "Gmelin Registry Number" xref: Beilstein:497341 "Beilstein Registry Number" xref: ChemIDplus:53-86-1 "CAS Registry Number" xref: KEGG COMPOUND:53-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:53-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C01926 "KEGG COMPOUND" xref: KEGG DRUG:D00141 "KEGG DRUG" xref: MSDchem:IMN "MSDchem" is_a: CHEBI:24803 is_a: CHEBI:35475 is_a: CHEBI:36683 [Term] id: CHEBI:37843 name: chloroindole-3-acetic acids synonym: "(chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24803 [Term] id: CHEBI:20339 name: 4-chloroindole-3-acetic acid synonym: "(4-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Cl-IAA" RELATED [ChemIDplus:] synonym: "4-chloro-1H-indole-3-acetic acid" RELATED [ChemIDplus:] synonym: "4-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "4-chloroindolyl-3-acetic acid" RELATED [ChEBI:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2cccc(Cl)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:170659 "Beilstein Registry Number" xref: ChemIDplus:2519-61-1 "CAS Registry Number" is_a: CHEBI:22676 is_a: CHEBI:37843 is_a: CHEBI:37848 [Term] id: CHEBI:37842 name: 5-chloroindole-3-acetic acid synonym: "(5-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Cl-IAA" RELATED [ChemIDplus:] synonym: "5-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2ccc(Cl)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:169652 "Beilstein Registry Number" xref: ChemIDplus:1912-45-4 "CAS Registry Number" is_a: CHEBI:37843 [Term] id: CHEBI:37844 name: 7-chloroindole-3-acetic acid synonym: "(7-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloroindole-3-acetic acid" EXACT [ChemIDplus:] synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)Cc1c[nH]c2c(Cl)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:155956 "Beilstein Registry Number" xref: ChemIDplus:1912-41-0 "CAS Registry Number" is_a: CHEBI:37843 [Term] id: CHEBI:27823 name: (5-hydroxyindol-3-yl)acetic acid alt_id: CHEBI:2071 alt_id: CHEBI:20585 is_a: CHEBI:24803 [Term] id: CHEBI:28281 name: 5-methoxyindole-3-acetic acid alt_id: CHEBI:2088 alt_id: CHEBI:20600 is_a: CHEBI:24803 [Term] id: CHEBI:24809 name: indole-3-carboxylic acid synonym: "1H-indole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-3-carboxylic acid" EXACT [ChemIDplus:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" RELATED InChI [ChEBI:] xref: Beilstein:129435 "Beilstein Registry Number" xref: Gmelin:1875411 "Gmelin Registry Number" xref: ChemIDplus:771-50-6 "CAS Registry Number" is_a: CHEBI:24810 [Term] id: CHEBI:29750 name: 3-(indol-3-yl)pyruvic acid alt_id: CHEBI:24817 alt_id: CHEBI:5917 synonym: "3-(1H-indol-3-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(indol-3-yl)pyruvic acid" RELATED [ChEBI:] synonym: "indole-3-pyruvic acid" RELATED [ChEBI:] synonym: "Indolepyruvic acid" RELATED [KEGG COMPOUND:] synonym: "C11H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CC1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:35656-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C00331 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:24810 relationship: is_conjugate_acid_of CHEBI:17640 [Term] id: CHEBI:27597 name: 3-(5-hydroxyindol-3-yl)pyruvic acid alt_id: CHEBI:20587 alt_id: CHEBI:2073 is_a: CHEBI:24810 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:39905 name: (5-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetic acid is_a: CHEBI:46867 is_a: CHEBI:46846 is_a: CHEBI:46848 [Term] id: CHEBI:40002 name: \{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl\}acetic acid is_a: CHEBI:46867 is_a: CHEBI:37947 is_a: CHEBI:37143 [Term] id: CHEBI:48660 name: biphenylyl carboxylic acids synonym: "biphenyl carboxylic acids" RELATED [ChEBI:] synonym: "biphenylyl carboxylic acid" RELATED [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:48659 name: 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid synonym: "2-(5-(phenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "2-[5-phenoxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21F3O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/f/h28H" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 is_a: CHEBI:48668 [Term] id: CHEBI:48658 name: 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid synonym: "2-(5-(4-fluorophenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid" RELATED [Patent:] synonym: "2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20F4O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/f/h29H" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" is_a: CHEBI:48660 is_a: CHEBI:48668 [Term] id: CHEBI:49052 name: ureidocarboxylic acids is_a: CHEBI:33575 [Term] id: CHEBI:31132 name: 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid synonym: "4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H6N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC1=NC(=O)NC1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/f/h7,9-10H,6H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12248 "KEGG COMPOUND" is_a: CHEBI:49052 [Term] id: CHEBI:49050 name: ureidoglycolic acid alt_id: CHEBI:27224 alt_id: CHEBI:9891 synonym: "(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/f/h5,7H,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05241 "KEGG COMPOUND" is_a: CHEBI:49052 relationship: has_functional_parent CHEBI:17497 [Term] id: CHEBI:28785 name: (+)-ureidoglycolic acid alt_id: CHEBI:50 alt_id: CHEBI:18457 synonym: "(+)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(2R)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(+)-ureidoglycolate" RELATED [ChEBI:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1/f/h5,7H,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:103192-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C02766 "KEGG COMPOUND" is_a: CHEBI:49050 relationship: is_enantiomer_of CHEBI:15412 [Term] id: CHEBI:15412 name: (-)-ureidoglycolic acid alt_id: CHEBI:18499 alt_id: CHEBI:11076 alt_id: CHEBI:18804 alt_id: CHEBI:121 alt_id: CHEBI:10783 synonym: "(2S)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ureidoglycolic acid" RELATED [IntEnz:] synonym: "(-)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "(S)-Ureidoglycolate" RELATED [KEGG COMPOUND:] synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1/f/h5,7H,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00603 "KEGG COMPOUND" is_a: CHEBI:49050 relationship: is_enantiomer_of CHEBI:28785 [Term] id: CHEBI:1670 name: 3-ureidoisobutyric acid synonym: "3-((aminocarbonyl)amino)-2-methylpropanoic acid" RELATED [ChemIDplus:] synonym: "3-Ureidoisobutyrate" RELATED [KEGG COMPOUND:] synonym: "3-carbamoylamino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-UBA" RELATED [ChemIDplus:] synonym: "beta-ureidoisobutyric acid" RELATED [ChemIDplus:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1768736 "Beilstein Registry Number" xref: ChemIDplus:2905-86-4 "CAS Registry Number" xref: KEGG COMPOUND:C05100 "KEGG COMPOUND" is_a: CHEBI:49052 [Term] id: CHEBI:49053 name: N-carbamoylvaline synonym: "2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "N-carbamoylvaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:1724335 "Beilstein Registry Number" is_a: CHEBI:49052 [Term] id: CHEBI:41469 name: N-carbamoyl-D-valine synonym: "(2R)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "3-METHYL-2-UREIDO-BUTYRIC ACID" RELATED [MSDchem:] synonym: "N-carbamoyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1/f/h8-9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:6844133 "Beilstein Registry Number" xref: MSDchem:CDV "MSDchem" is_a: CHEBI:49053 relationship: is_enantiomer_of CHEBI:49054 [Term] id: CHEBI:49054 name: N-carbamoyl-L-valine synonym: "(2S)-2-(carbamoylamino)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "N-carbamoyl-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1/f/h8-9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:4968963 "Beilstein Registry Number" is_a: CHEBI:49053 relationship: is_enantiomer_of CHEBI:41469 [Term] id: CHEBI:33709 name: amino acids alt_id: CHEBI:22477 alt_id: CHEBI:13815 def: "Carboxylic acids containing one or more amino groups." [] synonym: "Aminocarbonsaeure" RELATED [ChEBI:] synonym: "Aminokarbonsaeure" RELATED [ChEBI:] synonym: "Aminosaeure" RELATED [ChEBI:] synonym: "amino acid" RELATED [ChEBI:] synonym: "an amino acid" RELATED [IntEnz:] is_a: CHEBI:50047 is_a: CHEBI:33575 [Term] id: CHEBI:28616 name: carbamic acid alt_id: CHEBI:23002 alt_id: CHEBI:22504 alt_id: CHEBI:44573 alt_id: CHEBI:3386 synonym: "Aminoameisensaeure" RELATED [ChEBI:] synonym: "Carbamidsaeure" RELATED [ChEBI:] synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBAMIC ACID" EXACT [MSDchem:] synonym: "Aminoformic acid" RELATED [KEGG COMPOUND:] synonym: "Carbamate" RELATED [KEGG COMPOUND:] synonym: "Carbamic acid" EXACT [KEGG COMPOUND:] synonym: "CH3NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] xref: Gmelin:130345 "Gmelin Registry Number" xref: Beilstein:1734754 "Beilstein Registry Number" xref: ChemIDplus:463-77-4 "CAS Registry Number" xref: MSDchem:OUT "MSDchem" xref: KEGG COMPOUND:463-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C01563 "KEGG COMPOUND" is_a: CHEBI:33709 relationship: is_conjugate_acid_of CHEBI:13941 [Term] id: CHEBI:37017 name: carboxyamino group synonym: "-NH-COOH" RELATED [IUPAC:] synonym: "HOOC-NH-" RELATED [IUPAC:] synonym: "carboxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28616 [Term] id: CHEBI:45379 name: methylcarbamic acid alt_id: CHEBI:45374 alt_id: CHEBI:38464 synonym: "Monomethyl carbamate" RELATED [ChemIDplus:] synonym: "N-Methylcarbamate" RELATED [ChemIDplus:] synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "CNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1738994 "Beilstein Registry Number" xref: ChemIDplus:6414-57-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:38544 name: dimethylcarbamic acid synonym: "N,N-dimethylcarbamic acid" RELATED [ChEBI:] synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1920740 "Beilstein Registry Number" xref: ChemIDplus:7260-94-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:28616 [Term] id: CHEBI:16698 name: cyanamide alt_id: CHEBI:41585 alt_id: CHEBI:3967 alt_id: CHEBI:14036 alt_id: CHEBI:23418 synonym: "H2N-C#N" RELATED [ChEBI:] synonym: "NH2CN" RELATED [ChEBI:] synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CYANAMIDE" EXACT [MSDchem:] synonym: "Carbodiimide" RELATED [KEGG COMPOUND:] synonym: "Cyanamide" EXACT [KEGG COMPOUND:] synonym: "cyanamide" EXACT [IntEnz:] synonym: "CH2N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2N2/c2-1-3/h2H2" RELATED InChI [ChEBI:] xref: Gmelin:784 "Gmelin Registry Number" xref: MSDchem:CNN "MSDchem" xref: KEGG COMPOUND:420-04-2 "CAS Registry Number" xref: KEGG COMPOUND:C01566 "KEGG COMPOUND" xref: ChemIDplus:420-04-2 "CAS Registry Number" xref: ChEBI:c0597 "UM-BBD compID" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:18379 [Term] id: CHEBI:41221 name: piperazine-1-carboxylic acid synonym: "N1-CARBOXYPIPERAZINE" RELATED [MSDchem:] synonym: "piperazine-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10N2O2" RELATED FORMULA [MSDchem:] synonym: "OC(=O)N1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:115888 "Beilstein Registry Number" xref: MSDchem:BZP "MSDchem" relationship: has_functional_parent CHEBI:28616 is_a: CHEBI:48683 [Term] id: CHEBI:35931 name: delta-amino acids is_a: CHEBI:33709 [Term] id: CHEBI:35958 name: epsilon-amino acids is_a: CHEBI:33709 [Term] id: CHEBI:35987 name: diamino acids is_a: CHEBI:33709 [Term] id: CHEBI:904 name: 2,4-diaminopentanoic acid synonym: "2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2076017 "Beilstein Registry Number" is_a: CHEBI:33704 is_a: CHEBI:35987 relationship: is_conjugate_acid_of CHEBI:16594 [Term] id: CHEBI:4280 name: (2R,4S)-2,4-diaminopentanoic acid synonym: "(2R,4S)-2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4S)-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "D-threo-2,4-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:7110771 "Beilstein Registry Number" xref: KEGG COMPOUND:C03943 "KEGG COMPOUND" is_a: CHEBI:904 relationship: is_conjugate_acid_of CHEBI:15601 [Term] id: CHEBI:18383 name: 3-aminoalanine alt_id: CHEBI:876 alt_id: CHEBI:11419 alt_id: CHEBI:19309 synonym: "2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-diaminopropanoic acid" RELATED [IntEnz:] synonym: "2,3-diaminopropanoic acid" RELATED [ChEBI:] synonym: "2,3-diaminopropionic acid" RELATED [ChEBI:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06393 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:33704 is_a: CHEBI:35987 relationship: is_conjugate_acid_of CHEBI:49983 [Term] id: CHEBI:16303 name: 3-amino-L-alanine alt_id: CHEBI:21190 alt_id: CHEBI:6153 synonym: "(2S)-2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3-diaminopropanoic acid" RELATED [IntEnz:] synonym: "L-2,3-Diaminopropanoate" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropionate" RELATED [KEGG COMPOUND:] synonym: "L-2,3-Diaminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:4033-39-0 "CAS Registry Number" xref: KEGG COMPOUND:4033-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C03401 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:13043 relationship: has_functional_parent CHEBI:16977 is_a: CHEBI:18383 [Term] id: CHEBI:42155 name: 3-amino-L-alanine residue synonym: "DIAMMINOPROPANOIC ACID" RELATED [MSDchem:] synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] xref: MSDchem:DPP "MSDchem" relationship: is_substituent_group_from CHEBI:16303 [Term] id: CHEBI:25094 name: lysine synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI:] synonym: "Lysin" RELATED [ChEBI:] synonym: "lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "NCCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1616991 "Beilstein Registry Number" xref: Gmelin:279284 "Gmelin Registry Number" xref: ChemIDplus:70-54-2 "CAS Registry Number" xref: NIST Chemistry WebBook:70-54-2 "CAS Registry Number" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32563 relationship: is_conjugate_base_of CHEBI:32564 is_a: CHEBI:35987 [Term] id: CHEBI:16855 name: D-lysine alt_id: CHEBI:42062 alt_id: CHEBI:4203 alt_id: CHEBI:21046 alt_id: CHEBI:12994 synonym: "(2R)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Lysin" RELATED [ChEBI:] synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-LYSINE" EXACT [MSDchem:] synonym: "D-2,6-Diaminohexanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-Lysine" EXACT [KEGG COMPOUND:] synonym: "D-lysine" EXACT [IntEnz:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1722530 "Beilstein Registry Number" xref: Gmelin:1926332 "Gmelin Registry Number" xref: ChemIDplus:923-27-3 "CAS Registry Number" xref: MSDchem:DLY "MSDchem" xref: KEGG COMPOUND:923-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C00739 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18019 relationship: is_conjugate_acid_of CHEBI:32556 relationship: is_conjugate_base_of CHEBI:32557 is_a: CHEBI:25094 is_a: CHEBI:16733 [Term] id: CHEBI:32561 name: N(2)-D-lysino group synonym: "-D-Lys" RELATED [ChEBI:] synonym: "N(2)-D-lysino" RELATED [JCBN:] synonym: "N(alpha)-D-lysino" RELATED [ChEBI:] synonym: "[(1R)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32566 relationship: is_enantiomer_of CHEBI:32554 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:32562 name: N(6)-D-lysino group synonym: "N(6)-D-lysino" RELATED [JCBN:] synonym: "[(5R)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32567 relationship: is_enantiomer_of CHEBI:32555 relationship: is_substituent_group_from CHEBI:16855 [Term] id: CHEBI:18019 name: L-lysine alt_id: CHEBI:6264 alt_id: CHEBI:13135 alt_id: CHEBI:21351 synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-lysine" RELATED [NIST Chemistry WebBook:] synonym: "L-Lysin" RELATED [ChEBI:] synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED [NIST Chemistry WebBook:] synonym: "Lys" RELATED [NIST Chemistry WebBook:] synonym: "L-Lysine" EXACT [KEGG COMPOUND:] synonym: "Lysine acid" RELATED [KEGG COMPOUND:] synonym: "K" RELATED [ChEBI:] synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1722531 "Beilstein Registry Number" xref: Gmelin:364182 "Gmelin Registry Number" xref: ChemIDplus:56-87-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-87-1 "CAS Registry Number" xref: KEGG COMPOUND:56-87-1 "CAS Registry Number" xref: KEGG COMPOUND:C00047 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16855 relationship: is_conjugate_acid_of CHEBI:32550 relationship: is_conjugate_base_of CHEBI:32551 is_a: CHEBI:25094 is_a: CHEBI:15705 [Term] id: CHEBI:32555 name: N(6)-L-lysino group synonym: "N(6)-L-lysino" RELATED [JCBN:] synonym: "[(5S)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32567 relationship: is_enantiomer_of CHEBI:32562 relationship: is_substituent_group_from CHEBI:18019 [Term] id: CHEBI:37628 name: desmosine synonym: "4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H40N5O8" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1/fC24H40N5O8/h30,32,34,36H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:11003-57-9 "CAS Registry Number" xref: Beilstein:4074277 "Beilstein Registry Number" is_a: CHEBI:33856 relationship: has_functional_parent CHEBI:18019 [Term] id: CHEBI:32567 name: N(6)-lysino group synonym: "(5-amino-5-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-lysino" RELATED [JCBN:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:32566 name: N(2)-lysino group synonym: "(5-amino-1-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-lysino" RELATED [JCBN:] synonym: "N(alpha)-lysino" RELATED [ChEBI:] synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25094 [Term] id: CHEBI:36164 name: amino dicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:33709 [Term] id: CHEBI:23673 name: 2,6-diaminopimelic acid synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Diaminopimelic acid" RELATED [ChemIDplus:] synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus:] synonym: "NC(CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1787719 "Beilstein Registry Number" xref: ChemIDplus:583-93-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:36164 relationship: is_conjugate_acid_of CHEBI:23671 [Term] id: CHEBI:16026 name: LL-2,6-diaminopimelic acid alt_id: CHEBI:6341 alt_id: CHEBI:21429 synonym: "(2S,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S,S)-2,6-diaminopimelic acid" RELATED [ChEBI:] synonym: "(S-(R*,R*))-2,6-diaminoheptanedioic acid" RELATED [ChemIDplus:] synonym: "LL-2,6-Diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "LL-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: ChemIDplus:14289-34-0 "CAS Registry Number" xref: Beilstein:1726901 "Beilstein Registry Number" xref: KEGG COMPOUND:C00666 "KEGG COMPOUND" is_a: CHEBI:23673 relationship: is_conjugate_acid_of CHEBI:47031 [Term] id: CHEBI:49004 name: N-acetyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:21876 alt_id: CHEBI:7410 synonym: "(2S,6S)-2-acetamido-6-aminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04390 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16026 relationship: is_conjugate_acid_of CHEBI:18317 [Term] id: CHEBI:17279 name: N-succinyl-LL-2,6-diaminopimelic acid alt_id: CHEBI:7342 alt_id: CHEBI:12617 alt_id: CHEBI:21791 alt_id: CHEBI:21792 alt_id: CHEBI:12618 synonym: "(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-L-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-L-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-LL-2,6-diaminopimelate" RELATED [KEGG COMPOUND:] synonym: "N-succinyl-LL-2,6-diaminoheptanedioic acid" RELATED [IntEnz:] synonym: "C11H18N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1/f/h13,15,17,19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04421 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16026 [Term] id: CHEBI:16488 name: meso-2,6-diaminopimelic acid alt_id: CHEBI:10598 alt_id: CHEBI:25204 synonym: "(2R,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-2,6-diaminopimelic acid" EXACT [IntEnz:] synonym: "meso-diaminoheptanedioic acid" RELATED [ChEBI:] synonym: "meso-2,6-Diaminopimelic acid" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:8218693 "Beilstein Registry Number" xref: KEGG COMPOUND:C00680 "KEGG COMPOUND" is_a: CHEBI:23673 relationship: is_conjugate_acid_of CHEBI:30308 [Term] id: CHEBI:20536 name: 5-adenylyl-2-aminoadipic acid relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36164 [Term] id: CHEBI:28095 name: 2-amino-3-oxoadipic acid alt_id: CHEBI:19449 alt_id: CHEBI:997 relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36164 is_a: CHEBI:36145 [Term] id: CHEBI:19448 name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid synonym: "2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1950054 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:22958 is_a: CHEBI:36164 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:29044 is_a: CHEBI:38436 [Term] id: CHEBI:995 name: cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid synonym: "(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-3-carboxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(C(O)=O)=C(\\C=C/C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04409 "KEGG COMPOUND" is_a: CHEBI:19448 relationship: is_conjugate_acid_of CHEBI:994 [Term] id: CHEBI:17475 name: aminomalonic acid alt_id: CHEBI:13770 alt_id: CHEBI:2656 alt_id: CHEBI:42453 alt_id: CHEBI:22513 synonym: "aminopropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminomalonate" RELATED [KEGG COMPOUND:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00872 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:36164 [Term] id: CHEBI:37024 name: 2-aminoadipic acid synonym: "2-aminoadipic acid" EXACT [ChemIDplus:] synonym: "2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-aminoadipic acid" RELATED [ChemIDplus:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724349 "Beilstein Registry Number" xref: ChemIDplus:1773077 "Beilstein Registry Number" xref: ChemIDplus:542-32-5 "CAS Registry Number" is_a: CHEBI:36164 [Term] id: CHEBI:37023 name: L-2-aminoadipic acid alt_id: CHEBI:21201 alt_id: CHEBI:46332 alt_id: CHEBI:6161 synonym: "(2S)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminohexanedioic acid" RELATED [ChemIDplus:] synonym: "L-2-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminoadipic acid" EXACT [KEGG COMPOUND:] synonym: "L-2-Aminohexanedioate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Aminoadipate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-Aminoadipic acid" RELATED [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1118-90-7 "CAS Registry Number" xref: Beilstein:1724348 "Beilstein Registry Number" xref: MSDchem:UN1 "MSDchem" xref: KEGG COMPOUND:542-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00956 "KEGG COMPOUND" is_a: CHEBI:37024 relationship: is_enantiomer_of CHEBI:37025 relationship: has_functional_parent CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:17082 [Term] id: CHEBI:31887 name: N-acetyl-L-2-aminoadipic acid 6-phosphate relationship: has_functional_parent CHEBI:37023 is_a: CHEBI:36951 [Term] id: CHEBI:37025 name: D-2-aminoadipic acid synonym: "(2R)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724347 "Beilstein Registry Number" xref: ChemIDplus:7620-28-2 "CAS Registry Number" is_a: CHEBI:37024 relationship: is_enantiomer_of CHEBI:37023 [Term] id: CHEBI:22226 name: acylamino acids is_a: CHEBI:33709 [Term] id: CHEBI:33704 name: alpha-amino acids alt_id: CHEBI:2642 alt_id: CHEBI:13779 alt_id: CHEBI:22442 synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino acids" EXACT [JCBN:] synonym: "alpha-amino carboxylic acids" RELATED [IUPAC:] synonym: "Amino acid" RELATED [KEGG COMPOUND:] synonym: "an alpha-amino acid" RELATED [IntEnz:] xref: KEGG COMPOUND:C00045 "KEGG COMPOUND" is_a: CHEBI:33709 [Term] id: CHEBI:15705 name: L-alpha-amino acids alt_id: CHEBI:13797 alt_id: CHEBI:6175 alt_id: CHEBI:21224 alt_id: CHEBI:13243 alt_id: CHEBI:13072 synonym: "L-2-Amino acid" RELATED [KEGG COMPOUND:] synonym: "L-Amino acid" RELATED [KEGG COMPOUND:] synonym: "L-alpha-amino acid" RELATED [IUPAC:] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "L-amino acid" RELATED [IntEnz:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00151 "KEGG COMPOUND" is_a: CHEBI:33704 [Term] id: CHEBI:16633 name: L-selenocysteine alt_id: CHEBI:21385 alt_id: CHEBI:13165 alt_id: CHEBI:6298 alt_id: CHEBI:49562 synonym: "(2R)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-selenyl-L-alanine" RELATED [ChemIDplus:] synonym: "L-Selenocystein" RELATED [ChEBI:] synonym: "L-Selenozystein" RELATED [ChEBI:] synonym: "Selenocysteine" RELATED [ChemIDplus:] synonym: "L-selenocysteine" EXACT [IntEnz:] synonym: "L-Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "SELENOCYSTEINE" RELATED [MSDchem:] synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:10236-58-5 "CAS Registry Number" xref: Beilstein:2498378 "Beilstein Registry Number" xref: KEGG COMPOUND:C02432 "KEGG COMPOUND" xref: MSDchem:CSE "MSDchem" relationship: is_enantiomer_of CHEBI:30001 is_a: CHEBI:15705 is_a: CHEBI:9093 relationship: is_conjugate_base_of CHEBI:32744 relationship: is_conjugate_acid_of CHEBI:32742 [Term] id: CHEBI:43433 name: L-alloisoleucine alt_id: CHEBI:43430 alt_id: CHEBI:21220 alt_id: CHEBI:43443 synonym: "(2S,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "L-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "allo-L-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1509-34-8 "CAS Registry Number" xref: ChemIDplus:1721791 "Beilstein Registry Number" is_a: CHEBI:22359 relationship: is_enantiomer_of CHEBI:20899 is_a: CHEBI:15705 [Term] id: CHEBI:36076 name: L-topaquinone synonym: "(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "6-hydroxydopa quinone" RELATED [ChemIDplus:] synonym: "topa quinone" RELATED [ChemIDplus:] synonym: "topaquinone" RELATED [ChemIDplus:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:64192-68-3 "CAS Registry Number" is_a: CHEBI:15705 is_a: CHEBI:36077 [Term] id: CHEBI:48927 name: N-carboacyl-L-alpha-amino acids alt_id: CHEBI:13240 alt_id: CHEBI:7232 synonym: "N-acyl-L-amino acid" RELATED [IntEnz:] synonym: "N-Acyl-L-amino acid" RELATED [KEGG COMPOUND:] synonym: "C3H3NO3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02850 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15705 [Term] id: CHEBI:17295 name: L-phenylalanine alt_id: CHEBI:13151 alt_id: CHEBI:6282 alt_id: CHEBI:44851 alt_id: CHEBI:21370 synonym: "(2S)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "beta-phenyl-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "PHENYLALANINE" RELATED [MSDchem:] synonym: "F" RELATED [ChEBI:] synonym: "Phe" RELATED [ChEBI:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1910408 "Beilstein Registry Number" xref: Gmelin:50837 "Gmelin Registry Number" xref: ChemIDplus:63-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:63-91-2 "CAS Registry Number" xref: KEGG COMPOUND:63-91-2 "CAS Registry Number" xref: KEGG COMPOUND:C00079 "KEGG COMPOUND" xref: MSDchem:PHE_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:16998 relationship: is_conjugate_acid_of CHEBI:32486 relationship: is_conjugate_base_of CHEBI:32487 is_a: CHEBI:28044 is_a: CHEBI:15705 [Term] id: CHEBI:43666 name: (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine synonym: "(2S)-1-[(2S)-2-amino-3-[1,1'-biphenyl-4-yl]propanoyl]pyrrolidine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE" RELATED [MSDchem:] synonym: "C20H21N3O" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(cc1)-c2ccccc2)C(=O)N3CCC[C@H]3C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:JNH "MSDchem" is_a: CHEBI:22888 is_a: CHEBI:46766 is_a: CHEBI:46797 relationship: has_functional_parent CHEBI:17295 [Term] id: CHEBI:47990 name: N-hydroxy-L-phenylalanine synonym: "N-hydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:3051019 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17295 [Term] id: CHEBI:47991 name: N,N-dihydroxy-L-phenylalanine synonym: "N,N-dihydroxy-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17295 [Term] id: CHEBI:49597 name: 3-chloro-L-phenylalanine alt_id: CHEBI:49596 alt_id: CHEBI:32489 synonym: "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-CHLORO-L-PHENYLALANINE" EXACT [ChEBI:] synonym: "C9H10ClNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cccc(Cl)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: MSDchem:FCL "MSDchem" xref: Beilstein:5523927 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17295 is_a: CHEBI:23129 [Term] id: CHEBI:16828 name: L-tryptophan alt_id: CHEBI:21407 alt_id: CHEBI:45988 alt_id: CHEBI:13178 alt_id: CHEBI:6310 synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-tryptophan" RELATED [NIST Chemistry WebBook:] synonym: "L-beta-3-indolylalanine" RELATED [NIST Chemistry WebBook:] synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "TRYPTOPHAN" RELATED [MSDchem:] synonym: "L-tryptophan" EXACT [ChEBI:] synonym: "Trp" RELATED [ChEBI:] synonym: "W" RELATED [ChEBI:] synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "Tryptophan" RELATED [KEGG COMPOUND:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:3652069 "Beilstein Registry Number" xref: Gmelin:51434 "Gmelin Registry Number" xref: ChemIDplus:73-22-3 "CAS Registry Number" xref: NIST Chemistry WebBook:73-22-3 "CAS Registry Number" xref: Beilstein:86197 "Beilstein Registry Number" xref: MSDchem:TRP "MSDchem" xref: KEGG COMPOUND:73-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C00078 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16296 relationship: is_conjugate_acid_of CHEBI:32702 relationship: is_conjugate_base_of CHEBI:32704 is_a: CHEBI:27897 is_a: CHEBI:15705 [Term] id: CHEBI:32710 name: 1-L-tryptophano group synonym: "1-L-tryptophano" RELATED [JCBN:] synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tryptophan-1-yl" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32731 relationship: is_enantiomer_of CHEBI:32720 relationship: is_substituent_group_from CHEBI:16828 [Term] id: CHEBI:17895 name: L-tyrosine alt_id: CHEBI:6313 alt_id: CHEBI:21411 alt_id: CHEBI:46070 alt_id: CHEBI:13181 synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "L-Tyrosin" RELATED [ChEBI:] synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "L-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "Tyr" RELATED [ChEBI:] synonym: "Y" RELATED [ChEBI:] synonym: "TYROSINE" RELATED [MSDchem:] synonym: "L-tyrosine" EXACT [IntEnz:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:392441 "Beilstein Registry Number" xref: Gmelin:50929 "Gmelin Registry Number" xref: ChemIDplus:60-18-4 "CAS Registry Number" xref: NIST Chemistry WebBook:60-18-4 "CAS Registry Number" xref: KEGG COMPOUND:60-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C00082 "KEGG COMPOUND" xref: ChEBI:c0234 "UM-BBD compID" xref: MSDchem:TYR_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:28479 relationship: is_conjugate_acid_of CHEBI:32760 relationship: is_conjugate_base_of CHEBI:32762 is_a: CHEBI:18186 is_a: CHEBI:15705 [Term] id: CHEBI:32768 name: L-tyrosin-O(4)-yl group synonym: "4-[(2S)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "L-tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32788 relationship: is_enantiomer_of CHEBI:32780 relationship: is_substituent_group_from CHEBI:17895 [Term] id: CHEBI:44454 name: 3-nitro-L-tyrosine alt_id: CHEBI:44450 alt_id: CHEBI:35130 synonym: "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-nitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3-nitrotyrosine" RELATED [ChemIDplus:] synonym: "C9H10N2O5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(c1)N(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2813157 "Beilstein Registry Number" xref: ChemIDplus:621-44-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17895 is_a: CHEBI:35716 [Term] id: CHEBI:46534 name: 3-fluoro-L-tyrosine alt_id: CHEBI:46531 alt_id: CHEBI:32769 synonym: "3-FLUOROTYROSINE" RELATED [MSDchem:] synonym: "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluoro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: MSDchem:YOF "MSDchem" xref: ChemIDplus:139-26-4 "CAS Registry Number" xref: Beilstein:3204802 "Beilstein Registry Number" xref: ChemIDplus:5018195 "Beilstein Registry Number" is_a: CHEBI:24068 relationship: has_functional_parent CHEBI:17895 [Term] id: CHEBI:17053 name: L-aspartic acid alt_id: CHEBI:21247 alt_id: CHEBI:6193 alt_id: CHEBI:40913 synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "(S)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "L-Asparaginsaeure" RELATED [ChEBI:] synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Asp" RELATED [ChEBI:] synonym: "D" RELATED [ChEBI:] synonym: "2-Aminosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "ASPARTIC ACID" RELATED [MSDchem:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1723530 "Beilstein Registry Number" xref: Gmelin:3333 "Gmelin Registry Number" xref: ChemIDplus:56-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:56-84-8 "CAS Registry Number" xref: KEGG COMPOUND:56-84-8 "CAS Registry Number" xref: KEGG COMPOUND:C00049 "KEGG COMPOUND" xref: MSDchem:ASP_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:17364 is_a: CHEBI:22660 is_a: CHEBI:15705 is_a: CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:29991 [Term] id: CHEBI:48423 name: 3-hydroxy-L-aspartic acid synonym: "(2S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:5251988 "Beilstein Registry Number" is_a: CHEBI:22661 relationship: has_functional_parent CHEBI:17053 [Term] id: CHEBI:17576 name: (3R)-3-hydroxy-L-aspartic acid alt_id: CHEBI:21287 alt_id: CHEBI:10557 synonym: "(2S,3R)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "erythro-3-hydroxy-L-aspartic acid" RELATED [IntEnz:] synonym: "L-erythro-beta-hydroxyaspartic acid" RELATED [ChEBI:] synonym: "erythro-3-Hydroxy-L-aspartic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:2046210 "Beilstein Registry Number" xref: KEGG COMPOUND:C03961 "KEGG COMPOUND" is_a: CHEBI:48423 relationship: is_conjugate_acid_of CHEBI:33196 [Term] id: CHEBI:10696 name: (3S)-3-hydroxy-L-aspartic acid synonym: "(2S,3S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-Hydroxyaspartate" RELATED [KEGG COMPOUND:] synonym: "threo-3-Hydroxy-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:2046208 "Beilstein Registry Number" xref: KEGG COMPOUND:7298-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C11511 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17838 is_a: CHEBI:48423 [Term] id: CHEBI:41121 name: (3S)-3-hydroxy-L-aspartic acid residue synonym: "(3S)-3-hydroxy-L-aspartic acid" RELATED [MSDchem:] synonym: "BETA-HYDROXYASPARTIC ACID" RELATED [MSDchem:] synonym: "C4H5NO4" RELATED FORMULA [ChEBI:] xref: MSDchem:BHD "MSDchem" relationship: is_substituent_group_from CHEBI:10696 [Term] id: CHEBI:21547 name: N-acetyl-L-aspartic acid synonym: "(2S)-2-acetamidobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(acetylamino)succinic acid" RELATED [ChEBI:] synonym: "(S)-2-(acetylamino)butanedioic acid" RELATED [ChEBI:] synonym: "N-acetylaspartic acid" RELATED [ChemIDplus:] synonym: "acetylaspartic acid" RELATED [ChemIDplus:] synonym: "C6H9NO5" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7,9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1726198 "Beilstein Registry Number" xref: ChemIDplus:997-55-7 "CAS Registry Number" is_a: CHEBI:21545 is_a: CHEBI:21647 relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:16953 [Term] id: CHEBI:17072 name: N-amidino-L-aspartic acid alt_id: CHEBI:7245 alt_id: CHEBI:21670 synonym: "(2S)-2-carbamimidamidobutanedioic acid" RELATED [IUPAC:] synonym: "N-(aminoiminomethyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-carbamimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-N-amidinoaspartic acid" RELATED [ChemIDplus:] synonym: "Guanidinosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "N-Amidino-L-aspartic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1/f/h6,8-9,11H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:1726856 "Beilstein Registry Number" xref: ChemIDplus:6133-30-8 "CAS Registry Number" xref: KEGG COMPOUND:6133-30-8 "CAS Registry Number" xref: KEGG COMPOUND:C03139 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17053 is_a: CHEBI:22661 is_a: CHEBI:21672 relationship: is_conjugate_acid_of CHEBI:32813 [Term] id: CHEBI:48427 name: N-formimidoyl-L-aspartic acid alt_id: CHEBI:7273 alt_id: CHEBI:21703 synonym: "(2S)-2-(methanimidamido)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formimidoyl-L-aspartic acid" EXACT [IntEnz:] synonym: "N-methanimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimidoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-Formimino-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/f/h6-8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1708868 "Beilstein Registry Number" xref: KEGG COMPOUND:C03409 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17053 is_a: CHEBI:22661 is_a: CHEBI:21706 relationship: is_conjugate_acid_of CHEBI:18387 [Term] id: CHEBI:48429 name: N-formyl-L-aspartic acid alt_id: CHEBI:7277 alt_id: CHEBI:21709 synonym: "(2S)-2-(formylamino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-aspartic acid" EXACT [IntEnz:] synonym: "N-Formyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1/f/h6,8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725498 "Beilstein Registry Number" xref: KEGG COMPOUND:19427-28-2 "CAS Registry Number" xref: KEGG COMPOUND:C01044 "KEGG COMPOUND" xref: ChemIDplus:19427-28-2 "CAS Registry Number" is_a: CHEBI:22661 is_a: CHEBI:21715 relationship: has_functional_parent CHEBI:17053 relationship: is_conjugate_acid_of CHEBI:16923 [Term] id: CHEBI:16857 name: L-threonine alt_id: CHEBI:45983 alt_id: CHEBI:13175 alt_id: CHEBI:42083 alt_id: CHEBI:21403 alt_id: CHEBI:6308 synonym: "(2S)-threonine" RELATED [ChemIDplus:] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Threonin" RELATED [ChEBI:] synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "THREONINE" RELATED [MSDchem:] synonym: "L-threonine" EXACT [IntEnz:] synonym: "T" RELATED [ChEBI:] synonym: "Thr" RELATED [ChEBI:] synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-Threonine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721646 "Beilstein Registry Number" xref: ChemIDplus:72-19-5 "CAS Registry Number" xref: NIST Chemistry WebBook:72-19-5 "CAS Registry Number" xref: Gmelin:82510 "Gmelin Registry Number" xref: MSDchem:THR "MSDchem" xref: ChEBI:c0413 "UM-BBD compID" xref: KEGG COMPOUND:72-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C00188 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16398 relationship: is_conjugate_acid_of CHEBI:32820 relationship: is_conjugate_base_of CHEBI:32822 is_a: CHEBI:26986 is_a: CHEBI:15705 [Term] id: CHEBI:32825 name: L-threonin-O(3)-yl group synonym: "L-threonin-O(3)-yl" RELATED [JCBN:] synonym: "[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26985 relationship: is_enantiomer_of CHEBI:32831 relationship: is_substituent_group_from CHEBI:16857 [Term] id: CHEBI:49549 name: 4-chloro-L-threonine alt_id: CHEBI:49548 alt_id: CHEBI:32821 synonym: "4-CHLOROTHREONINE" RELATED [MSDchem:] synonym: "(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "4-chloro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8ClNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: MSDchem:CTH "MSDchem" xref: Beilstein:5476705 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16857 is_a: CHEBI:23129 [Term] id: CHEBI:17191 name: L-isoleucine alt_id: CHEBI:21344 alt_id: CHEBI:6255 alt_id: CHEBI:13127 synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "alpha-amino-beta-methylvaleric acid" RELATED [NIST Chemistry WebBook:] synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "ISOLEUCINE" RELATED [MSDchem:] synonym: "I" RELATED [ChEBI:] synonym: "Ile" RELATED [ChEBI:] synonym: "2-Amino-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Isoleucine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1721792 "Beilstein Registry Number" xref: Gmelin:486381 "Gmelin Registry Number" xref: ChemIDplus:73-32-5 "CAS Registry Number" xref: NIST Chemistry WebBook:73-32-5 "CAS Registry Number" xref: MSDchem:ILE "MSDchem" xref: KEGG COMPOUND:73-32-5 "CAS Registry Number" xref: KEGG COMPOUND:C00407 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27730 relationship: is_conjugate_base_of CHEBI:32605 relationship: is_conjugate_acid_of CHEBI:32604 is_a: CHEBI:24898 is_a: CHEBI:15705 [Term] id: CHEBI:15603 name: L-leucine alt_id: CHEBI:13131 alt_id: CHEBI:43646 alt_id: CHEBI:6260 alt_id: CHEBI:10866 alt_id: CHEBI:21348 synonym: "(2S)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "(S)-(+)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "L-Leucin" RELATED [ChEBI:] synonym: "L-Leuzin" RELATED [ChEBI:] synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-leucine" EXACT [IntEnz:] synonym: "LEUCINE" RELATED [MSDchem:] synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "(2S)-alpha-Leucine" RELATED [KEGG COMPOUND:] synonym: "2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Leucine" EXACT [KEGG COMPOUND:] synonym: "L" RELATED [ChEBI:] synonym: "Leu" RELATED [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1721722 "Beilstein Registry Number" xref: Gmelin:50204 "Gmelin Registry Number" xref: ChemIDplus:61-90-5 "CAS Registry Number" xref: NIST Chemistry WebBook:61-90-5 "CAS Registry Number" xref: MSDchem:LEU_LFOH "MSDchem" xref: KEGG COMPOUND:61-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C00123 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28225 relationship: is_conjugate_acid_of CHEBI:32619 relationship: is_conjugate_base_of CHEBI:32620 is_a: CHEBI:25017 is_a: CHEBI:15705 [Term] id: CHEBI:25018 name: L-leucine derivatives relationship: has_functional_parent CHEBI:15603 is_a: CHEBI:47003 [Term] id: CHEBI:17786 name: N-acetyl-L-leucine alt_id: CHEBI:12463 alt_id: CHEBI:7154 alt_id: CHEBI:21556 synonym: "(2S)-2-(acetylamino)-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "N-acetyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-Leu" RELATED [NIST Chemistry WebBook:] synonym: "N-acetylleucine" RELATED [ChemIDplus:] synonym: "acetylleucine" RELATED [ChemIDplus:] synonym: "N-acetyl-L-leucine" EXACT [IntEnz:] synonym: "N-Acetyl-L-leucine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1188-21-2 "CAS Registry Number" xref: Beilstein:1724849 "Beilstein Registry Number" xref: Gmelin:985259 "Gmelin Registry Number" xref: KEGG COMPOUND:1188-21-2 "CAS Registry Number" xref: KEGG COMPOUND:C02710 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1188-21-2 "CAS Registry Number" is_a: CHEBI:21545 is_a: CHEBI:25018 [Term] id: CHEBI:21349 name: L-leucine amide is_a: CHEBI:22475 is_a: CHEBI:25018 [Term] id: CHEBI:18489 name: (-)-jasmonyl-(S)-leucine is_a: CHEBI:25018 is_a: CHEBI:24936 [Term] id: CHEBI:44075 name: methyl L-leucinate alt_id: CHEBI:44069 alt_id: CHEBI:21350 synonym: "L-leucine methyl ester" RELATED [IUPAC:] synonym: "leucine methyl ester" RELATED [ChemIDplus:] synonym: "methyl (2S)-2-amino-4-methylpentanoate" RELATED [IUPAC:] synonym: "methyl L-leucinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO2" RELATED FORMULA [ChEBI:] synonym: "COC(=O)[C@@H](N)CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722045 "Beilstein Registry Number" xref: ChemIDplus:2666-93-5 "CAS Registry Number" xref: Gmelin:50558 "Gmelin Registry Number" is_a: CHEBI:25018 [Term] id: CHEBI:28282 name: N-benzyloxycarbonyl-L-leucine alt_id: CHEBI:21441 alt_id: CHEBI:7064 alt_id: CHEBI:12677 synonym: "N-benzyloxycarbonyl-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbobenzoxy-L-leucine" RELATED [ChemIDplus:] synonym: "Carbobenzyloxy-L-leucine" RELATED [ChemIDplus:] synonym: "N-((Phenylmethoxy)carbonyl)-L-leucine" RELATED [ChemIDplus:] synonym: "N(alpha)-Benzyloxycarbonyl-L-leucine" RELATED [KEGG COMPOUND:] synonym: "N-benzyloxycarbonyl-L-leucine" EXACT [IntEnz:] synonym: "C14H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2018-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C04335 "KEGG COMPOUND" is_a: CHEBI:25018 [Term] id: CHEBI:28702 name: N(alpha)-t-Butoxycarbonyl-L-leucine alt_id: CHEBI:21443 alt_id: CHEBI:7065 is_a: CHEBI:25018 [Term] id: CHEBI:25924 name: peptidyl-leucine is_a: CHEBI:25018 is_a: CHEBI:25914 [Term] id: CHEBI:43739 name: (4R)-5-oxo-L-leucine alt_id: CHEBI:43731 alt_id: CHEBI:37885 synonym: "(4R)-5-oxo-L-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "LED" RELATED [MSDchem:] synonym: "C6H11NO3" RELATED FORMULA [MSDchem:] synonym: "C[C@H](C[C@H](N)C(O)=O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1/f/h9H" RELATED InChI [ChEBI:] is_a: CHEBI:25018 [Term] id: CHEBI:44954 name: N(2)-[(benzyloxy)carbonyl]-N(1)-((3R)-1-\{N-[(benzyloxy)carbonyl]-L-leucyl\}-4-oxopyrrolidin-3-yl)-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:46766 is_a: CHEBI:38275 [Term] id: CHEBI:44309 name: N(2)-[(benzyloxy)carbonyl]-N(1)-[(3S)-1-cyanopyrrolidin-3-yl]-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:46797 [Term] id: CHEBI:46256 name: 4-methyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}pentanoic acid is_a: CHEBI:36393 is_a: CHEBI:35358 is_a: CHEBI:25018 [Term] id: CHEBI:41825 name: N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N(2)-(phenylcarbamothioyl)-L-leucinamide is_a: CHEBI:25018 is_a: CHEBI:47018 is_a: CHEBI:47857 [Term] id: CHEBI:42477 name: N-2-furoyl-L-leucine is_a: CHEBI:25018 relationship: has_functional_parent CHEBI:30845 [Term] id: CHEBI:42450 name: [(1R)-1-\{[N-(furan-2-ylcarbonyl)-L-leucyl]amino\}-2-(1H-indol-3-yl)ethyl]phosphonic acid is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:30845 is_a: CHEBI:25018 [Term] id: CHEBI:16414 name: L-valine alt_id: CHEBI:6321 alt_id: CHEBI:21417 alt_id: CHEBI:13186 alt_id: CHEBI:46282 synonym: "(2S)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(S)-valine" RELATED [ChemIDplus:] synonym: "L-Valin" RELATED [ChEBI:] synonym: "L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-Valine" EXACT [KEGG COMPOUND:] synonym: "V" RELATED [ChEBI:] synonym: "Val" RELATED [ChEBI:] synonym: "VALINE" RELATED [MSDchem:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721136 "Beilstein Registry Number" xref: Gmelin:2827 "Gmelin Registry Number" xref: ChemIDplus:72-18-4 "CAS Registry Number" xref: NIST Chemistry WebBook:72-18-4 "CAS Registry Number" xref: KEGG COMPOUND:72-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C00183 "KEGG COMPOUND" xref: MSDchem:VAL_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:27477 relationship: is_conjugate_acid_of CHEBI:32851 relationship: is_conjugate_base_of CHEBI:32852 is_a: CHEBI:27266 is_a: CHEBI:15705 [Term] id: CHEBI:16467 name: L-arginine alt_id: CHEBI:13077 alt_id: CHEBI:21235 alt_id: CHEBI:6185 synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "L-(+)-arginine" RELATED [NIST Chemistry WebBook:] synonym: "L-Arginin" RELATED [ChEBI:] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "Arg" RELATED [ChEBI:] synonym: "R" RELATED [ChEBI:] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1725413 "Beilstein Registry Number" xref: ChemIDplus:74-79-3 "CAS Registry Number" xref: NIST Chemistry WebBook:74-79-3 "CAS Registry Number" xref: Gmelin:83283 "Gmelin Registry Number" xref: KEGG COMPOUND:74-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C00062 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15816 relationship: is_conjugate_base_of CHEBI:32682 relationship: is_conjugate_acid_of CHEBI:32681 is_a: CHEBI:29016 is_a: CHEBI:15705 [Term] id: CHEBI:32686 name: N(omega)-L-arginino group synonym: "N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-[(4S)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "N(omega)-L-arginino" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22618 relationship: is_substituent_group_from CHEBI:16467 relationship: is_enantiomer_of CHEBI:32694 [Term] id: CHEBI:17196 name: L-asparagine alt_id: CHEBI:21242 alt_id: CHEBI:6191 alt_id: CHEBI:13083 alt_id: CHEBI:40902 synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "L-Asparagin" RELATED [ChEBI:] synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "Asn" RELATED [NIST Chemistry WebBook:] synonym: "N" RELATED [NIST Chemistry WebBook:] synonym: "2-Aminosuccinamic acid" RELATED [KEGG COMPOUND:] synonym: "L-Asparagine" EXACT [KEGG COMPOUND:] synonym: "L-asparagine" EXACT [IntEnz:] synonym: "ASPARAGINE" RELATED [MSDchem:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1723527 "Beilstein Registry Number" xref: Gmelin:3334 "Gmelin Registry Number" xref: ChemIDplus:70-47-3 "CAS Registry Number" xref: NIST Chemistry WebBook:70-47-3 "CAS Registry Number" xref: KEGG COMPOUND:70-47-3 "CAS Registry Number" xref: KEGG COMPOUND:C00152 "KEGG COMPOUND" xref: MSDchem:ASN_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:28159 relationship: is_conjugate_acid_of CHEBI:32650 relationship: is_conjugate_base_of CHEBI:32651 is_a: CHEBI:22653 is_a: CHEBI:15705 [Term] id: CHEBI:32655 name: N(4)-L-asparagino group synonym: "(3S)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-L-asparagino" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22655 relationship: is_enantiomer_of CHEBI:32659 relationship: is_substituent_group_from CHEBI:17196 [Term] id: CHEBI:16015 name: L-glutamic acid alt_id: CHEBI:21304 alt_id: CHEBI:42825 alt_id: CHEBI:6224 synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "(S)-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Glutaminsaeure" RELATED [ChEBI:] synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "E" RELATED [ChEBI:] synonym: "Glu" RELATED [ChEBI:] synonym: "GLUTAMIC ACID" RELATED [MSDchem:] synonym: "L-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "L-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1723801 "Beilstein Registry Number" xref: Gmelin:3502 "Gmelin Registry Number" xref: ChemIDplus:56-86-0 "CAS Registry Number" xref: NIST Chemistry WebBook:56-86-0 "CAS Registry Number" xref: MSDchem:GLU_LFOH "MSDchem" xref: KEGG COMPOUND:56-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00025 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15966 is_a: CHEBI:18237 is_a: CHEBI:15705 is_a: CHEBI:25512 relationship: is_conjugate_acid_of CHEBI:29985 [Term] id: CHEBI:16440 name: N-methyl-L-glutamic acid alt_id: CHEBI:7311 alt_id: CHEBI:21755 synonym: "(2S)-2-(methylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "N-methyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "N-methyl-L-glutamic acid" EXACT [ChEBI:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01046 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16015 is_a: CHEBI:25266 is_a: CHEBI:21760 relationship: is_conjugate_acid_of CHEBI:29083 [Term] id: CHEBI:18050 name: L-glutamine alt_id: CHEBI:6227 alt_id: CHEBI:42812 alt_id: CHEBI:13110 alt_id: CHEBI:21308 synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "L-(+)-glutamine" RELATED [ChemIDplus:] synonym: "L-Glutamin" RELATED [ChEBI:] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "L-glutamic acid gamma-amide" RELATED [NIST Chemistry WebBook:] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "L-Glutamine" EXACT [KEGG COMPOUND:] synonym: "GLUTAMINE" RELATED [MSDchem:] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI:] synonym: "Q" RELATED [ChEBI:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1723797 "Beilstein Registry Number" xref: Gmelin:3509 "Gmelin Registry Number" xref: ChemIDplus:56-85-9 "CAS Registry Number" xref: NIST Chemistry WebBook:56-85-9 "CAS Registry Number" xref: KEGG COMPOUND:56-85-9 "CAS Registry Number" xref: KEGG COMPOUND:C00064 "KEGG COMPOUND" xref: MSDchem:GLN_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:17061 relationship: is_conjugate_acid_of CHEBI:32665 relationship: is_conjugate_base_of CHEBI:32666 is_a: CHEBI:28300 is_a: CHEBI:15705 [Term] id: CHEBI:17203 name: L-proline alt_id: CHEBI:6286 alt_id: CHEBI:21373 alt_id: CHEBI:13154 alt_id: CHEBI:42067 alt_id: CHEBI:45159 synonym: "(2S)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(-)-(S)-proline" RELATED [NIST Chemistry WebBook:] synonym: "(S)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "L-(-)-proline" RELATED [NIST Chemistry WebBook:] synonym: "L-Prolin" RELATED [ChEBI:] synonym: "L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyrrolidinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Proline" EXACT [KEGG COMPOUND:] synonym: "P" RELATED [ChEBI:] synonym: "L-proline" EXACT [IntEnz:] synonym: "PROLINE" RELATED [MSDchem:] synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:147-85-3 "CAS Registry Number" xref: NIST Chemistry WebBook:147-85-3 "CAS Registry Number" xref: Gmelin:50152 "Gmelin Registry Number" xref: Beilstein:80810 "Beilstein Registry Number" xref: KEGG COMPOUND:147-85-3 "CAS Registry Number" xref: KEGG COMPOUND:C00148 "KEGG COMPOUND" xref: MSDchem:PRO_LFOH "MSDchem" relationship: is_enantiomer_of CHEBI:16313 relationship: is_conjugate_base_of CHEBI:32864 relationship: is_conjugate_acid_of CHEBI:32862 is_a: CHEBI:26271 is_a: CHEBI:23366 is_a: CHEBI:15705 [Term] id: CHEBI:18183 name: 5-oxo-L-proline alt_id: CHEBI:44704 alt_id: CHEBI:2113 alt_id: CHEBI:20619 alt_id: CHEBI:12153 synonym: "(2S)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-2-pyrrolidone-5-carboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-(-)-2-pyrrolidone-5-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-pyroglutamic acid" RELATED [ChemIDplus:] synonym: "5-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "PYROGLUTAMIC ACID" RELATED [MSDchem:] synonym: "pidolic acid" RELATED [ChemIDplus:] synonym: "5-Oxo-L-proline" EXACT [KEGG COMPOUND:] synonym: "L-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "5-oxo-L-proline" EXACT [IntEnz:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Gmelin:1125330 "Gmelin Registry Number" xref: Beilstein:5251861 "Beilstein Registry Number" xref: Beilstein:82132 "Beilstein Registry Number" xref: NIST Chemistry WebBook:98-79-3 "CAS Registry Number" xref: MSDchem:PCA "MSDchem" xref: KEGG COMPOUND:98-79-3 "CAS Registry Number" xref: KEGG COMPOUND:C02238 "KEGG COMPOUND" xref: ChemIDplus:98-79-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:17203 relationship: is_enantiomer_of CHEBI:16924 is_a: CHEBI:16010 [Term] id: CHEBI:16821 name: 4-oxo-L-proline alt_id: CHEBI:20468 alt_id: CHEBI:42059 synonym: "(2S)-4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-ketoproline" RELATED [ChemIDplus:] synonym: "4-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoproline" RELATED [ChemIDplus:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CC(=O)CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:82135 "Beilstein Registry Number" xref: ChemIDplus:2002-02-0 "CAS Registry Number" is_a: CHEBI:37011 relationship: has_functional_parent CHEBI:17203 is_a: CHEBI:26273 [Term] id: CHEBI:27041 name: (2S,3S)-3,4-dihydroxy-L-proline synonym: "(2S,3S)-3,4-dihydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "C5H9NO4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:387726 "Beilstein Registry Number" is_a: CHEBI:23791 is_a: CHEBI:46776 is_a: CHEBI:46701 relationship: has_functional_parent CHEBI:17203 [Term] id: CHEBI:18240 name: 4-hydroxy-L-proline alt_id: CHEBI:11999 alt_id: CHEBI:1852 synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-L-proline" EXACT [IntEnz:] synonym: "4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "L-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C01015 "KEGG COMPOUND" is_a: CHEBI:26273 is_a: CHEBI:46773 relationship: has_functional_parent CHEBI:17203 is_a: CHEBI:46701 [Term] id: CHEBI:15971 name: L-histidine alt_id: CHEBI:13117 alt_id: CHEBI:21324 alt_id: CHEBI:6240 synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-(-)-histidine" RELATED [NIST Chemistry WebBook:] synonym: "L-Histidin" RELATED [ChEBI:] synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "HISTIDINE" RELATED [MSDchem:] synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Histidine" EXACT [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:71-00-1 "CAS Registry Number" xref: NIST Chemistry WebBook:71-00-1 "CAS Registry Number" xref: Gmelin:83042 "Gmelin Registry Number" xref: Beilstein:84088 "Beilstein Registry Number" xref: MSDchem:HIS "MSDchem" xref: KEGG COMPOUND:71-00-1 "CAS Registry Number" xref: KEGG COMPOUND:C00135 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:27947 relationship: is_conjugate_acid_of CHEBI:32510 relationship: is_conjugate_base_of CHEBI:32513 is_a: CHEBI:27570 is_a: CHEBI:15705 [Term] id: CHEBI:32516 name: N(pros)-L-histidino group synonym: "5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pros-L-histidino" RELATED [JCBN:] synonym: "N(pros)-L-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:32533 relationship: is_enantiomer_of CHEBI:32520 [Term] id: CHEBI:32517 name: N(tele)-L-histidino group synonym: "4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tele-L-histidino" RELATED [JCBN:] synonym: "N(tele)-L-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15971 is_a: CHEBI:32534 relationship: is_enantiomer_of CHEBI:32521 [Term] id: CHEBI:16977 name: L-alanine alt_id: CHEBI:40734 alt_id: CHEBI:21216 alt_id: CHEBI:13069 alt_id: CHEBI:46308 alt_id: CHEBI:6171 synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "(S)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-Alanin" RELATED [ChEBI:] synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ala" RELATED [NIST Chemistry WebBook:] synonym: "ALANINE" RELATED [MSDchem:] synonym: "A" RELATED [ChEBI:] synonym: "L-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-Alanine" EXACT [KEGG COMPOUND:] synonym: "L-alpha-Alanine" RELATED [KEGG COMPOUND:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1720248 "Beilstein Registry Number" xref: Gmelin:49628 "Gmelin Registry Number" xref: ChemIDplus:56-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:56-41-7 "CAS Registry Number" xref: MSDchem:ALA_LFOH "MSDchem" xref: KEGG COMPOUND:56-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C00041 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15570 relationship: is_conjugate_base_of CHEBI:32432 relationship: is_conjugate_acid_of CHEBI:32431 is_a: CHEBI:15705 is_a: CHEBI:16449 [Term] id: CHEBI:37012 name: L-alpha-formylglycine alt_id: CHEBI:1020 alt_id: CHEBI:21210 synonym: "2-Aminomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Ammoniomalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "(2S)-2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11822 "KEGG COMPOUND" is_a: CHEBI:17740 is_a: CHEBI:20155 relationship: has_functional_parent CHEBI:16977 [Term] id: CHEBI:40893 name: 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole synonym: "(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one" RELATED [ChEBI:] synonym: "(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE" RELATED [MSDchem:] synonym: "Ala-TBODA" RELATED [ChEBI:] synonym: "C9H15N3O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:ATX "MSDchem" is_a: CHEBI:46810 relationship: has_functional_parent CHEBI:16977 [Term] id: CHEBI:17115 name: L-serine alt_id: CHEBI:45677 alt_id: CHEBI:45440 alt_id: CHEBI:13167 alt_id: CHEBI:6301 alt_id: CHEBI:21387 synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(S)-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-serine" RELATED [ChemIDplus:] synonym: "L-(-)-serine" RELATED [NIST Chemistry WebBook:] synonym: "L-Serin" RELATED [ChEBI:] synonym: "L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "SERINE" RELATED [MSDchem:] synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "L-3-Hydroxy-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Serine" EXACT [KEGG COMPOUND:] synonym: "S" RELATED [ChEBI:] synonym: "Ser" RELATED [ChEBI:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1721404 "Beilstein Registry Number" xref: Gmelin:2570 "Gmelin Registry Number" xref: ChemIDplus:56-45-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-45-1 "CAS Registry Number" xref: MSDchem:SER "MSDchem" xref: KEGG COMPOUND:56-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C00065 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:33384 relationship: is_enantiomer_of CHEBI:16523 relationship: is_conjugate_base_of CHEBI:32837 relationship: is_conjugate_acid_of CHEBI:32836 is_a: CHEBI:15705 is_a: CHEBI:17822 [Term] id: CHEBI:16733 name: D-alpha-amino acids alt_id: CHEBI:12909 alt_id: CHEBI:13625 alt_id: CHEBI:20906 alt_id: CHEBI:4097 synonym: "D-alpha-amino acid" RELATED [ChEBI:] synonym: "D-amino acid" RELATED [IntEnz:] synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Amino acid" RELATED [KEGG COMPOUND:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00405 "KEGG COMPOUND" is_a: CHEBI:33704 [Term] id: CHEBI:30001 name: D-selenocysteine synonym: "(2S)-2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Selenocystein" RELATED [ChEBI:] synonym: "D-Selenozystein" RELATED [ChEBI:] synonym: "D-selenocysteine" EXACT [JCBN:] synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:] synonym: "N[C@H](C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:6965000 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:16633 is_a: CHEBI:16733 is_a: CHEBI:9093 relationship: is_conjugate_base_of CHEBI:32751 relationship: is_conjugate_acid_of CHEBI:32747 [Term] id: CHEBI:32748 name: D-selenocysteino group synonym: "-D-Sec" RELATED [JCBN:] synonym: "D-selenocysteino" RELATED [JCBN:] synonym: "[(1S)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:32756 relationship: is_substituent_group_from CHEBI:30001 relationship: is_enantiomer_of CHEBI:32746 [Term] id: CHEBI:20899 name: D-alloisoleucine synonym: "(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "D-alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "allo-D-isoleucine" RELATED [ChemIDplus:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Gmelin:1317451 "Gmelin Registry Number" xref: ChemIDplus:1509-35-9 "CAS Registry Number" xref: ChemIDplus:1721794 "Beilstein Registry Number" is_a: CHEBI:22359 is_a: CHEBI:16733 relationship: is_enantiomer_of CHEBI:43433 [Term] id: CHEBI:16998 name: D-phenylalanine alt_id: CHEBI:4224 alt_id: CHEBI:42207 alt_id: CHEBI:21067 alt_id: CHEBI:13007 synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine D-form" RELATED [ChemIDplus:] synonym: "D-Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "D-alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-PHENYLALANINE" EXACT [MSDchem:] synonym: "D-phenylalanine" EXACT [IntEnz:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2804068 "Beilstein Registry Number" xref: ChemIDplus:673-06-3 "CAS Registry Number" xref: Gmelin:83219 "Gmelin Registry Number" xref: KEGG COMPOUND:673-06-3 "CAS Registry Number" xref: KEGG COMPOUND:C02265 "KEGG COMPOUND" xref: MSDchem:DPN "MSDchem" relationship: is_enantiomer_of CHEBI:17295 relationship: is_conjugate_acid_of CHEBI:32494 relationship: is_conjugate_base_of CHEBI:32495 is_a: CHEBI:28044 is_a: CHEBI:16733 [Term] id: CHEBI:32502 name: D-phenylalanino group synonym: "-D-Phe" RELATED [JCBN:] synonym: "D-phenylalanino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-phenylethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25986 relationship: is_enantiomer_of CHEBI:32501 relationship: is_substituent_group_from CHEBI:16998 [Term] id: CHEBI:16296 name: D-tryptophan alt_id: CHEBI:13028 alt_id: CHEBI:4257 alt_id: CHEBI:42157 alt_id: CHEBI:21110 synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "(R)-tryptophan" RELATED [ChemIDplus:] synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "D-TRYPTOPHAN" EXACT [MSDchem:] synonym: "D-tryptophan" EXACT [IntEnz:] synonym: "D-Tryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:153-94-6 "CAS Registry Number" xref: Gmelin:83743 "Gmelin Registry Number" xref: Beilstein:86198 "Beilstein Registry Number" xref: MSDchem:DTR "MSDchem" xref: KEGG COMPOUND:153-94-6 "CAS Registry Number" xref: KEGG COMPOUND:C00525 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16828 relationship: is_conjugate_acid_of CHEBI:32716 relationship: is_conjugate_base_of CHEBI:32717 is_a: CHEBI:27897 is_a: CHEBI:16733 [Term] id: CHEBI:32719 name: D-tryptophano group synonym: "-D-Trp" RELATED [JCBN:] synonym: "N(alpha)-D-tryptophano" RELATED [ChEBI:] synonym: "D-tryptophano" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27165 relationship: is_enantiomer_of CHEBI:32708 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:32720 name: 1-D-tryptophano group synonym: "1-D-tryptophano" RELATED [JCBN:] synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tryptophan-1-yl" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32731 relationship: is_enantiomer_of CHEBI:32710 relationship: is_substituent_group_from CHEBI:16296 [Term] id: CHEBI:28479 name: D-tyrosine alt_id: CHEBI:42299 alt_id: CHEBI:4258 alt_id: CHEBI:21111 synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "D-Tyrosin" RELATED [ChEBI:] synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-TYROSINE" EXACT [MSDchem:] synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "D-Tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2212157 "Beilstein Registry Number" xref: ChemIDplus:556-02-5 "CAS Registry Number" xref: Gmelin:603524 "Gmelin Registry Number" xref: MSDchem:DTY "MSDchem" xref: KEGG COMPOUND:556-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C06420 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17895 relationship: is_conjugate_acid_of CHEBI:32773 relationship: is_conjugate_base_of CHEBI:32775 is_a: CHEBI:18186 is_a: CHEBI:16733 [Term] id: CHEBI:32779 name: D-tyrosino group synonym: "-D-Tyr" RELATED [JCBN:] synonym: "D-tyrosino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27178 relationship: is_enantiomer_of CHEBI:46857 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:32780 name: D-tyrosin-O(4)-yl group synonym: "4-[(2R)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "D-tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32788 relationship: is_enantiomer_of CHEBI:32768 relationship: is_substituent_group_from CHEBI:28479 [Term] id: CHEBI:32770 name: 3-fluoro-D-tyrosine synonym: "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluoro-D-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-3-fluorotyrosine" RELATED [ChemIDplus:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(F)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:3204803 "Beilstein Registry Number" xref: ChemIDplus:64024-06-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:28479 is_a: CHEBI:37143 [Term] id: CHEBI:17364 name: D-aspartic acid alt_id: CHEBI:20920 alt_id: CHEBI:4108 synonym: "(2R)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-aminobutanedioic acid" RELATED [ChEBI:] synonym: "(R)-2-aminosuccinic acid" RELATED [ChEBI:] synonym: "D-Asparaginsaeure" RELATED [ChEBI:] synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid D-form" RELATED [ChemIDplus:] synonym: "D-Aspartic acid" EXACT [KEGG COMPOUND:] synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1723529 "Beilstein Registry Number" xref: ChemIDplus:1783-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1783-96-6 "CAS Registry Number" xref: Gmelin:602084 "Gmelin Registry Number" xref: KEGG COMPOUND:1783-96-6 "CAS Registry Number" xref: KEGG COMPOUND:C00402 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17053 is_a: CHEBI:22660 is_a: CHEBI:16733 relationship: is_conjugate_acid_of CHEBI:29990 [Term] id: CHEBI:16398 name: D-threonine alt_id: CHEBI:21107 alt_id: CHEBI:4254 alt_id: CHEBI:13027 synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "D-Threonin" RELATED [ChEBI:] synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-THREONINE" EXACT [MSDchem:] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-Threonine" EXACT [KEGG COMPOUND:] synonym: "D-threonine" EXACT [IntEnz:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1721643 "Beilstein Registry Number" xref: Beilstein:4656043 "Beilstein Registry Number" xref: ChemIDplus:632-20-2 "CAS Registry Number" xref: Gmelin:874136 "Gmelin Registry Number" xref: MSDchem:DTH "MSDchem" xref: KEGG COMPOUND:632-20-2 "CAS Registry Number" xref: KEGG COMPOUND:C00820 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16857 relationship: is_conjugate_acid_of CHEBI:32827 relationship: is_conjugate_base_of CHEBI:32828 is_a: CHEBI:26986 is_a: CHEBI:16733 [Term] id: CHEBI:32830 name: D-threonino group synonym: "-D-Thr" RELATED [JCBN:] synonym: "D-threonino" RELATED [JCBN:] synonym: "[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26988 relationship: is_substituent_group_from CHEBI:16398 relationship: is_enantiomer_of CHEBI:32824 [Term] id: CHEBI:32831 name: D-threonin-O(3)-yl group synonym: "D-threonin-O(3)-yl" RELATED [JCBN:] synonym: "[(1S,2R)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:26985 relationship: is_enantiomer_of CHEBI:32825 relationship: is_substituent_group_from CHEBI:16398 [Term] id: CHEBI:27730 name: D-isoleucine alt_id: CHEBI:42091 alt_id: CHEBI:21044 alt_id: CHEBI:4201 synonym: "(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "D-isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-ISOLEUCINE" EXACT [MSDchem:] synonym: "(R)-2-Amino-(S)-3-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Isoleucine" EXACT [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H](C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1721793 "Beilstein Registry Number" xref: Gmelin:278733 "Gmelin Registry Number" xref: ChemIDplus:319-78-8 "CAS Registry Number" xref: MSDchem:DIL "MSDchem" xref: KEGG COMPOUND:C06418 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17191 relationship: is_conjugate_base_of CHEBI:32609 relationship: is_conjugate_acid_of CHEBI:32608 is_a: CHEBI:24898 is_a: CHEBI:16733 [Term] id: CHEBI:32611 name: D-isoleucino group synonym: "-D-Ile" RELATED [JCBN:] synonym: "D-isoleucino" RELATED [JCBN:] synonym: "[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32614 relationship: is_substituent_group_from CHEBI:27730 relationship: is_enantiomer_of CHEBI:32607 [Term] id: CHEBI:28225 name: D-leucine alt_id: CHEBI:21045 alt_id: CHEBI:4202 alt_id: CHEBI:41908 synonym: "(2R)-2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "(R)-(-)-leucine" RELATED [NIST Chemistry WebBook:] synonym: "(R)-leucine" RELATED [ChemIDplus:] synonym: "D-Leucin" RELATED [ChEBI:] synonym: "D-Leuzin" RELATED [ChEBI:] synonym: "D-leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-Amino-4-methylvaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Leucine" EXACT [KEGG COMPOUND:] synonym: "D-LEUCINE" EXACT [MSDchem:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1721721 "Beilstein Registry Number" xref: ChemIDplus:328-38-1 "CAS Registry Number" xref: NIST Chemistry WebBook:328-38-1 "CAS Registry Number" xref: Gmelin:82675 "Gmelin Registry Number" xref: KEGG COMPOUND:328-38-1 "CAS Registry Number" xref: KEGG COMPOUND:C01570 "KEGG COMPOUND" xref: MSDchem:DLE "MSDchem" relationship: is_enantiomer_of CHEBI:15603 relationship: is_conjugate_acid_of CHEBI:32623 relationship: is_conjugate_base_of CHEBI:32624 is_a: CHEBI:25017 is_a: CHEBI:16733 [Term] id: CHEBI:32626 name: D-leucino group synonym: "-D-Leu" RELATED [JCBN:] synonym: "D-leucino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32629 relationship: is_substituent_group_from CHEBI:28225 relationship: is_enantiomer_of CHEBI:32622 [Term] id: CHEBI:27477 name: D-valine alt_id: CHEBI:21112 alt_id: CHEBI:4261 synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "(R)-valine" RELATED [NIST Chemistry WebBook:] synonym: "D-Valin" RELATED [ChEBI:] synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG COMPOUND:] synonym: "D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Valine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721135 "Beilstein Registry Number" xref: ChemIDplus:640-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:640-68-6 "CAS Registry Number" xref: Gmelin:82413 "Gmelin Registry Number" xref: KEGG COMPOUND:C06417 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16414 relationship: is_conjugate_acid_of CHEBI:32855 relationship: is_conjugate_base_of CHEBI:32856 is_a: CHEBI:27266 is_a: CHEBI:16733 [Term] id: CHEBI:32858 name: D-valino group synonym: "-D-Val" RELATED [JCBN:] synonym: "D-valino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27268 relationship: is_enantiomer_of CHEBI:32854 relationship: is_substituent_group_from CHEBI:27477 [Term] id: CHEBI:15570 name: D-alanine alt_id: CHEBI:10840 alt_id: CHEBI:41798 alt_id: CHEBI:4087 alt_id: CHEBI:20893 alt_id: CHEBI:12899 alt_id: CHEBI:41848 alt_id: CHEBI:41877 alt_id: CHEBI:41756 synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI:] synonym: "(R)-alanine" RELATED [NIST Chemistry WebBook:] synonym: "D-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI:] synonym: "D-Alanin" RELATED [ChEBI:] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Alanine" EXACT [KEGG COMPOUND:] synonym: "D-alanine" EXACT [IntEnz:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1720249 "Beilstein Registry Number" xref: ChemIDplus:338-69-2 "CAS Registry Number" xref: NIST Chemistry WebBook:338-69-2 "CAS Registry Number" xref: Gmelin:82157 "Gmelin Registry Number" xref: MSDchem:DAL_DL "MSDchem" xref: KEGG COMPOUND:338-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C00133 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16977 relationship: is_conjugate_base_of CHEBI:32436 relationship: is_conjugate_acid_of CHEBI:32435 is_a: CHEBI:16733 is_a: CHEBI:16449 [Term] id: CHEBI:32438 name: D-alanino group synonym: "-D-Ala" RELATED [JCBN:] synonym: "D-alanino" RELATED [JCBN:] synonym: "[(1R)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22279 relationship: is_enantiomer_of CHEBI:32434 relationship: is_substituent_group_from CHEBI:15570 [Term] id: CHEBI:16439 name: N-(carboxymethyl)-D-alanine alt_id: CHEBI:7096 alt_id: CHEBI:21481 alt_id: CHEBI:12436 synonym: "N-(carboxymethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Carboxymethyl)-D-alanine" EXACT [KEGG COMPOUND:] synonym: "N-(carboxymethyl)-D-alanine" EXACT [IntEnz:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03790 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15570 is_a: CHEBI:22278 [Term] id: CHEBI:15816 name: D-arginine alt_id: CHEBI:12917 alt_id: CHEBI:4106 alt_id: CHEBI:20917 synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI:] synonym: "D-Arginin" RELATED [ChEBI:] synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-arginine" EXACT [IntEnz:] synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:157-06-2 "CAS Registry Number" xref: NIST Chemistry WebBook:157-06-2 "CAS Registry Number" xref: Beilstein:1725412 "Beilstein Registry Number" xref: Gmelin:364938 "Gmelin Registry Number" xref: KEGG COMPOUND:157-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C00792 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16467 relationship: is_conjugate_base_of CHEBI:32689 relationship: is_conjugate_acid_of CHEBI:32688 is_a: CHEBI:16733 is_a: CHEBI:29016 [Term] id: CHEBI:32694 name: N(omega)-D-arginino group synonym: "N'-[(4R)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-[(4R)-4-amino-4-carboxybutyl]guanidino" RELATED [ChEBI:] synonym: "N(omega)-D-arginino" RELATED [JCBN:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22618 relationship: is_substituent_group_from CHEBI:15816 relationship: is_enantiomer_of CHEBI:32686 [Term] id: CHEBI:32693 name: N(2)-D-arginino group synonym: "-D-Arg" RELATED [JCBN:] synonym: "N(2)-D-arginino" RELATED [JCBN:] synonym: "N(alpha)-D-arginino" RELATED [ChEBI:] synonym: "[(1R)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:32698 relationship: is_substituent_group_from CHEBI:15816 relationship: is_enantiomer_of CHEBI:32685 [Term] id: CHEBI:28159 name: D-asparagine alt_id: CHEBI:4107 alt_id: CHEBI:20918 synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "(R)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI:] synonym: "D-2-aminosuccinamic acid" RELATED [ChEBI:] synonym: "D-Asparagin" RELATED [ChEBI:] synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid beta-amide" RELATED [ChEBI:] synonym: "D-Asparagine" EXACT [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1/f/h8H,6H2" RELATED InChI [ChEBI:] xref: Gmelin:101784 "Gmelin Registry Number" xref: Beilstein:1723526 "Beilstein Registry Number" xref: ChemIDplus:2058-58-4 "CAS Registry Number" xref: KEGG COMPOUND:2058-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01905 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17196 relationship: is_conjugate_acid_of CHEBI:32656 relationship: is_conjugate_base_of CHEBI:32657 is_a: CHEBI:16733 is_a: CHEBI:22653 [Term] id: CHEBI:32658 name: N(2)-D-asparagino group synonym: "-D-Asn" RELATED [JCBN:] synonym: "N(2)-D-asparagino" RELATED [JCBN:] synonym: "N(alpha)-D-asparagino" RELATED [ChEBI:] synonym: "[(1R)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32662 relationship: is_substituent_group_from CHEBI:28159 relationship: is_enantiomer_of CHEBI:32654 [Term] id: CHEBI:32659 name: N(4)-D-asparagino group synonym: "(3R)-3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-D-asparagino" RELATED [JCBN:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22655 relationship: is_enantiomer_of CHEBI:32655 relationship: is_substituent_group_from CHEBI:28159 [Term] id: CHEBI:15966 name: D-glutamic acid alt_id: CHEBI:4183 alt_id: CHEBI:21023 synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-aminopentanedioic acid" RELATED [ChEBI:] synonym: "D-Glutaminsaeure" RELATED [ChEBI:] synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamic acid D-form" RELATED [ChemIDplus:] synonym: "D-2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "D-Glutamic acid" EXACT [KEGG COMPOUND:] synonym: "D-Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1723800 "Beilstein Registry Number" xref: Gmelin:201189 "Gmelin Registry Number" xref: ChemIDplus:6893-26-1 "CAS Registry Number" xref: NIST Chemistry WebBook:6893-26-1 "CAS Registry Number" xref: KEGG COMPOUND:6893-26-1 "CAS Registry Number" xref: KEGG COMPOUND:C00217 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16015 is_a: CHEBI:16733 is_a: CHEBI:18237 relationship: is_conjugate_acid_of CHEBI:29986 [Term] id: CHEBI:32482 name: D-glutamo group synonym: "-D-Glu" RELATED [IUPAC:] synonym: "D-glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R)-1,3-dicarboxypropyl]amino" RELATED [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:24321 relationship: is_enantiomer_of CHEBI:46854 relationship: is_substituent_group_from CHEBI:15966 [Term] id: CHEBI:49085 name: N-acyl-D-glutamic acids synonym: "N-acyl-D-glutamic acid" RELATED [ChEBI:] synonym: "N-acyl-D-glutamic acid" RELATED [IntEnz:] synonym: "C6H8NO5R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[C@@H](NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15966 is_a: CHEBI:21631 relationship: is_conjugate_acid_of CHEBI:49084 [Term] id: CHEBI:17061 name: D-glutamine alt_id: CHEBI:12980 alt_id: CHEBI:4184 alt_id: CHEBI:21024 synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "D-Glutamin" RELATED [ChEBI:] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutamine" EXACT [IntEnz:] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "D-Glutamine" EXACT [KEGG COMPOUND:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1/f/h9H,7H2" RELATED InChI [ChEBI:] xref: Gmelin:1318700 "Gmelin Registry Number" xref: Beilstein:1723796 "Beilstein Registry Number" xref: ChemIDplus:5959-95-5 "CAS Registry Number" xref: KEGG COMPOUND:5959-95-5 "CAS Registry Number" xref: KEGG COMPOUND:C00819 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18050 relationship: is_conjugate_acid_of CHEBI:32672 relationship: is_conjugate_base_of CHEBI:32673 is_a: CHEBI:16733 is_a: CHEBI:28300 [Term] id: CHEBI:32675 name: N(2)-D-glutamino group synonym: "-D-Gln" RELATED [ChEBI:] synonym: "N(2)-D-glutamino" RELATED [JCBN:] synonym: "N(alpha)-D-glutamino" RELATED [ChEBI:] synonym: "[(1R)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21816 relationship: is_substituent_group_from CHEBI:17061 relationship: is_enantiomer_of CHEBI:32668 [Term] id: CHEBI:27947 name: D-histidine alt_id: CHEBI:21039 alt_id: CHEBI:4197 alt_id: CHEBI:42063 synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Histidin" RELATED [ChEBI:] synonym: "D-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Histidine" EXACT [KEGG COMPOUND:] synonym: "D-HISTIDINE" EXACT [MSDchem:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:351-50-8 "CAS Registry Number" xref: Gmelin:83043 "Gmelin Registry Number" xref: Beilstein:84089 "Beilstein Registry Number" xref: KEGG COMPOUND:351-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C06419 "KEGG COMPOUND" xref: MSDchem:DHI "MSDchem" relationship: is_enantiomer_of CHEBI:15971 relationship: is_conjugate_acid_of CHEBI:32523 relationship: is_conjugate_base_of CHEBI:32526 is_a: CHEBI:16733 is_a: CHEBI:27570 [Term] id: CHEBI:32518 name: N(2)-D-histidino group synonym: "-D-His" RELATED [JCBN:] synonym: "N(2)-D-histidino" RELATED [JCBN:] synonym: "N(alpha)-D-histidino" RELATED [ChEBI:] synonym: "[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:24601 relationship: is_enantiomer_of CHEBI:32515 [Term] id: CHEBI:32520 name: N(pros)-D-histidino group synonym: "5-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pros-D-histidino" RELATED [JCBN:] synonym: "N(pros)-D-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:32533 relationship: is_enantiomer_of CHEBI:32516 [Term] id: CHEBI:32521 name: N(tele)-D-histidino group synonym: "4-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tele-D-histidino" RELATED [JCBN:] synonym: "N(tele)-D-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27947 is_a: CHEBI:32534 relationship: is_enantiomer_of CHEBI:32517 [Term] id: CHEBI:16313 name: D-proline alt_id: CHEBI:4226 alt_id: CHEBI:13008 alt_id: CHEBI:42012 alt_id: CHEBI:21070 alt_id: CHEBI:45156 synonym: "(2R)-pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(R)-pyrrolidine-2-carboxylic acid" RELATED [ChEBI:] synonym: "D-Prolin" RELATED [ChEBI:] synonym: "D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "D-PROLINE" EXACT [MSDchem:] synonym: "D-Proline" EXACT [KEGG COMPOUND:] synonym: "D-proline" EXACT [IntEnz:] synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H]1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:344-25-2 "CAS Registry Number" xref: Beilstein:80811 "Beilstein Registry Number" xref: Gmelin:833984 "Gmelin Registry Number" xref: MSDchem:DPR "MSDchem" xref: KEGG COMPOUND:344-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C00763 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17203 relationship: is_conjugate_base_of CHEBI:32868 relationship: is_conjugate_acid_of CHEBI:32867 is_a: CHEBI:16733 is_a: CHEBI:26271 [Term] id: CHEBI:32870 name: D-prolino group synonym: "(2R)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-D-Pro" RELATED [JCBN:] synonym: "D-prolino" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16313 is_a: CHEBI:32873 relationship: is_enantiomer_of CHEBI:32866 [Term] id: CHEBI:16924 name: 5-oxo-D-proline alt_id: CHEBI:12152 alt_id: CHEBI:2112 alt_id: CHEBI:20618 synonym: "(2R)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-D-proline" EXACT [IntEnz:] synonym: "5-Oxo-D-proline" EXACT [KEGG COMPOUND:] synonym: "D-5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "D-Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCC(=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Gmelin:1473408 "Gmelin Registry Number" xref: ChemIDplus:4042-36-8 "CAS Registry Number" xref: Beilstein:82133 "Beilstein Registry Number" xref: KEGG COMPOUND:4042-36-8 "CAS Registry Number" xref: KEGG COMPOUND:C02237 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:18183 relationship: has_functional_parent CHEBI:16313 is_a: CHEBI:16010 [Term] id: CHEBI:16523 name: D-serine alt_id: CHEBI:21090 alt_id: CHEBI:13019 alt_id: CHEBI:42262 alt_id: CHEBI:4245 synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI:] synonym: "D-Serin" RELATED [ChEBI:] synonym: "D-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-serine" EXACT [IntEnz:] synonym: "D-SERINE" EXACT [MSDchem:] synonym: "D-Serine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:1041392 "Gmelin Registry Number" xref: Beilstein:1721403 "Beilstein Registry Number" xref: NIST Chemistry WebBook:312-84-5 "CAS Registry Number" xref: MSDchem:DSN "MSDchem" xref: KEGG COMPOUND:312-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C00740 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17115 relationship: is_tautomer_of CHEBI:35247 relationship: is_conjugate_base_of CHEBI:32841 relationship: is_conjugate_acid_of CHEBI:32840 is_a: CHEBI:16733 is_a: CHEBI:17822 [Term] id: CHEBI:32843 name: D-serino group synonym: "-D-Ser" RELATED [JCBN:] synonym: "D-serino" RELATED [JCBN:] synonym: "[(1R)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:32847 relationship: is_enantiomer_of CHEBI:32839 relationship: is_substituent_group_from CHEBI:16523 [Term] id: CHEBI:15428 name: glycine alt_id: CHEBI:24368 alt_id: CHEBI:14344 alt_id: CHEBI:42964 alt_id: CHEBI:5460 alt_id: CHEBI:10792 synonym: "Aminoessigsaeure" RELATED [ChEBI:] synonym: "Glycin" RELATED [ChemIDplus:] synonym: "Glycocoll" RELATED [ChemIDplus:] synonym: "Glykokoll" RELATED [ChEBI:] synonym: "Glyzin" RELATED [ChEBI:] synonym: "H2N-CH2-COOH" RELATED [IUPAC:] synonym: "Hgly" RELATED [IUPAC:] synonym: "Leimzucker" RELATED [ChemIDplus:] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoethanoic acid" RELATED [JCBN:] synonym: "glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "G" RELATED [ChEBI:] synonym: "aminoethanoic acid" RELATED [ChEBI:] synonym: "GLYCINE" EXACT [MSDchem:] synonym: "Aminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Gly" RELATED [KEGG COMPOUND:] synonym: "Glycine" EXACT [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:1808 "Gmelin Registry Number" xref: ChemIDplus:56-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:56-40-6 "CAS Registry Number" xref: Beilstein:635782 "Beilstein Registry Number" xref: MSDchem:GLY_LFOH "MSDchem" xref: KEGG COMPOUND:56-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C00037 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32507 relationship: is_conjugate_acid_of CHEBI:32508 is_a: CHEBI:25512 [Term] id: CHEBI:38048 name: alpha-hydroxyglycine synonym: "2-hydroxyglycine" RELATED [ChEBI:] synonym: "amino(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminohydroxyacetic acid" RELATED [ChemIDplus:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "NC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1811706 "Beilstein Registry Number" xref: ChemIDplus:4746-62-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15428 is_a: CHEBI:24662 [Term] id: CHEBI:38049 name: N-hydroxyglycine synonym: "(hydroxyamino)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxyglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyaminoacetic acid" RELATED [ChemIDplus:] synonym: "Hydroxylamino acetic acid" RELATED [ChemIDplus:] synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:] synonym: "ONCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1743147 "Beilstein Registry Number" xref: ChemIDplus:3545-78-6 "CAS Registry Number" is_a: CHEBI:21738 relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:15620 name: N-ethylglycine alt_id: CHEBI:10898 alt_id: CHEBI:7267 synonym: "N-ethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethylglycine" EXACT [IntEnz:] synonym: "N-Ethylglycine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] xref: Beilstein:1041563 "Beilstein Registry Number" xref: KEGG COMPOUND:C11735 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15428 [Term] id: CHEBI:16449 name: alanine alt_id: CHEBI:13748 alt_id: CHEBI:2539 alt_id: CHEBI:22277 synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Alanin" RELATED [ChEBI:] synonym: "alanina" RELATED [ChEBI:] synonym: "alanine" EXACT [IntEnz:] synonym: "2-Aminopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "Alanine" EXACT [KEGG COMPOUND:] synonym: "alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:2449 "Gmelin Registry Number" xref: ChemIDplus:302-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:302-72-7 "CAS Registry Number" xref: Beilstein:635807 "Beilstein Registry Number" xref: KEGG COMPOUND:C01401 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32439 relationship: is_conjugate_base_of CHEBI:32440 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:22279 name: alanino group synonym: "(1-carboxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "alanino" RELATED [JCBN:] synonym: "C3H6NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:16449 [Term] id: CHEBI:17740 name: alpha-formylglycine alt_id: CHEBI:11523 synonym: "2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxoalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-formylglycine" EXACT [IntEnz:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:4366399 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48479 name: N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoic acid" RELATED [Patent:] synonym: "N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H18Cl2N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)/f/h29,31H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48459 name: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H16Cl4N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)NC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)/f/h31,33H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48463 name: N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine synonym: "2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid" RELATED [Patent:] synonym: "N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H23Cl2NO5" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(OC)c1-c2ccc3cc(CC(NC(=O)c4c(Cl)cccc4Cl)C(O)=O)ccc3c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:25477 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:48478 name: N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine synonym: "2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H20Cl4N2O2" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1c(Cl)cccc1Cl)C(Cc2ccc3nc(ccc3c2)-c4c(Cl)cccc4Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)/f/h33H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:16449 [Term] id: CHEBI:32875 name: methyl group alt_id: CHEBI:48801 alt_id: CHEBI:25251 alt_id: CHEBI:2449 alt_id: CHEBI:25252 synonym: "Methylgruppe" RELATED [ChEBI:] synonym: "alanine side-chain" RELATED [ChEBI:] synonym: "group methyle" RELATED [ChEBI:] synonym: "grupo metilo" RELATED [ChEBI:] synonym: "METHYL GROUP" EXACT [MSDchem:] synonym: "-CH3" RELATED [IUPAC:] synonym: "-Me" RELATED [IUPAC:] synonym: "CH3-" RELATED [IUPAC:] synonym: "methyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] xref: MSDchem:CH3 "MSDchem" relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:50325 relationship: is_part_of CHEBI:16449 is_a: CHEBI:22323 [Term] id: CHEBI:9093 name: selenocysteine synonym: "2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-selenoalanine" RELATED [ChemIDplus:] synonym: "Selenocystein" RELATED [ChEBI:] synonym: "Selenocysteine" EXACT [KEGG COMPOUND:] synonym: "Selenozystein" RELATED [ChEBI:] synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C[SeH])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:2498377 "Beilstein Registry Number" xref: ChemIDplus:3614-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C05688 "KEGG COMPOUND" is_a: CHEBI:33704 is_a: CHEBI:26632 relationship: is_conjugate_base_of CHEBI:32754 relationship: is_conjugate_acid_of CHEBI:32752 [Term] id: CHEBI:32756 name: selenocysteino group synonym: "(1-carboxy-2-selanylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteino" RELATED [JCBN:] synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:9093 [Term] id: CHEBI:28553 name: selenocystine alt_id: CHEBI:26633 alt_id: CHEBI:9095 synonym: "3,3'-Diselenobisalanine" RELATED [ChemIDplus:] synonym: "3,3'-Diselenodialanine" RELATED [ChemIDplus:] synonym: "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenocystine" EXACT [KEGG COMPOUND:] synonym: "C6H12N2O4Se2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(C[Se][Se]CC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1464-43-3 "CAS Registry Number" xref: Beilstein:1969559 "Beilstein Registry Number" xref: KEGG COMPOUND:C05704 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:9093 is_a: CHEBI:47026 is_a: CHEBI:26629 [Term] id: CHEBI:50327 name: selanylmethyl group synonym: "-CH2-SeH" RELATED [IUPAC:] synonym: "HSe-CH2-" RELATED [IUPAC:] synonym: "selanylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocysteine side-chain" RELATED [ChEBI:] synonym: "CH3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 relationship: is_part_of CHEBI:9093 [Term] id: CHEBI:22660 name: aspartic acid synonym: "2-aminobutanedioic acid" RELATED [IUPAC:] synonym: "aspartic acid" EXACT [ChEBI:] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: Gmelin:185140 "Gmelin Registry Number" xref: ChemIDplus:617-45-8 "CAS Registry Number" xref: NIST Chemistry WebBook:617-45-8 "CAS Registry Number" xref: Beilstein:774618 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:35391 [Term] id: CHEBI:22662 name: asparto group synonym: "(1,2-dicarboxyethyl)amino" RELATED [IUPAC:] synonym: "asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:22660 [Term] id: CHEBI:32469 name: D-asparto group synonym: "-D-Asp" RELATED [JCBN:] synonym: "D-asparto" EXACT IUPAC_NAME [IUPAC:] synonym: "[(1R)-1,2-dicarboxyethyl]amino" RELATED [IUPAC:] synonym: "C4H6NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22662 relationship: is_enantiomer_of CHEBI:32465 [Term] id: CHEBI:41402 name: carboxymethyl group alt_id: CHEBI:41396 alt_id: CHEBI:23029 synonym: "aspartic acid side-chain" RELATED [ChEBI:] synonym: "CARBOXYMETHYL GROUP" EXACT [MSDchem:] synonym: "-CH2-COOH" RELATED [ChEBI:] synonym: "carboxymethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] xref: MSDchem:CBM "MSDchem" relationship: is_part_of CHEBI:22660 is_a: CHEBI:50325 relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:22653 name: asparagine synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN:] synonym: "Asparagin" RELATED [ChEBI:] synonym: "Hasp" RELATED [IUPAC:] synonym: "asparagina" RELATED [ChEBI:] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1723525 "Beilstein Registry Number" xref: Gmelin:279043 "Gmelin Registry Number" xref: ChemIDplus:3130-87-8 "CAS Registry Number" xref: ChemIDplus:7006-34-0 "CAS Registry Number" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32660 relationship: is_conjugate_base_of CHEBI:32661 [Term] id: CHEBI:32662 name: N(2)-asparagino group synonym: "(3-amino-1-carboxy-3-oxopropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-asparagino" RELATED [JCBN:] synonym: "N(alpha)-asparagino" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:22655 name: N(4)-asparagino group synonym: "3-amino-3-carboxypropanamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N(4)-asparagino" RELATED [JCBN:] synonym: "asparagino" RELATED [ChEBI:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:22653 [Term] id: CHEBI:50330 name: 2-amino-2-oxoethyl group synonym: "2-amino-2-oxoethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "asparagine side-chain" RELATED [ChEBI:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:22653 is_a: CHEBI:50325 [Term] id: CHEBI:29016 name: arginine alt_id: CHEBI:2643 alt_id: CHEBI:22616 synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC:] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN:] synonym: "Arginin" RELATED [ChEBI:] synonym: "Harg" RELATED [IUPAC:] synonym: "arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/f/h8,10-11H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:1725411 "Beilstein Registry Number" xref: ChemIDplus:7004-12-8 "CAS Registry Number" xref: ChemIDplus:7200-25-1 "CAS Registry Number" xref: KEGG COMPOUND:C02385 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32696 relationship: is_conjugate_acid_of CHEBI:32695 [Term] id: CHEBI:22618 name: N(omega)-arginino group synonym: "N'-(4-amino-4-carboxybutyl)carbamimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(4-amino-4-carboxybutyl)guanidino" RELATED [ChEBI:] synonym: "N(omega)-arginino" RELATED [JCBN:] synonym: "arginino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:29016 [Term] id: CHEBI:32698 name: N(2)-arginino group synonym: "(4-carbamimidamido-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-arginino" RELATED [JCBN:] synonym: "N(alpha)-arginino" RELATED [ChEBI:] synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29016 [Term] id: CHEBI:50340 name: 3-carbamimidamidopropyl group synonym: "3-(carbamimidoylamino)propyl" RELATED [IUPAC:] synonym: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-guanidinopropyl" RELATED [ChEBI:] synonym: "arginine side-chain" RELATED [ChEBI:] synonym: "C4H10N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 relationship: is_part_of CHEBI:29016 [Term] id: CHEBI:18237 name: glutamic acid alt_id: CHEBI:24314 alt_id: CHEBI:5431 synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glutaminsaeure" RELATED [ChEBI:] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "Glutaminic acid" RELATED [KEGG COMPOUND:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:101971 "Gmelin Registry Number" xref: Beilstein:1723799 "Beilstein Registry Number" xref: ChemIDplus:617-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:617-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C00302 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:14321 [Term] id: CHEBI:24321 name: glutamo group synonym: "(1,3-dicarboxypropyl)amino" RELATED [IUPAC:] synonym: "glutamo" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:18237 [Term] id: CHEBI:50329 name: 2-carboxyethyl group synonym: "2-carboxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamic acid side-chain" RELATED [ChEBI:] synonym: "C3H5O2" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:18237 is_a: CHEBI:50325 [Term] id: CHEBI:28300 name: glutamine alt_id: CHEBI:5432 alt_id: CHEBI:24316 synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC:] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN:] synonym: "Glutamin" RELATED [ChEBI:] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI:] synonym: "Hgln" RELATED [IUPAC:] synonym: "glutamic acid gamma-amide" RELATED [ChEBI:] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoglutaramic acid" RELATED [KEGG COMPOUND:] synonym: "Glutamine" EXACT [KEGG COMPOUND:] synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:1723795 "Beilstein Registry Number" xref: Gmelin:27318 "Gmelin Registry Number" xref: ChemIDplus:585-21-7 "CAS Registry Number" xref: ChemIDplus:6899-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C00303 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32678 relationship: is_conjugate_base_of CHEBI:32679 [Term] id: CHEBI:21816 name: N(2)-glutamino group synonym: "(4-amino-1-carboxy-4-oxobutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-glutamino" RELATED [JCBN:] synonym: "N(alpha)-glutamino" RELATED [ChEBI:] synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:28300 [Term] id: CHEBI:8087 name: N(2)-phenylacetylglutamine synonym: "N(2)-(phenylacetyl)glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylacetylglutamine" RELATED [KEGG COMPOUND:] synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/f/h15,18H,14H2" RELATED InChI [ChEBI:] xref: Beilstein:3212660 "Beilstein Registry Number" xref: KEGG COMPOUND:C05597 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28300 [Term] id: CHEBI:17884 name: N(2)-phenylacetyl-L-glutamine alt_id: CHEBI:10317 alt_id: CHEBI:12294 alt_id: CHEBI:22439 synonym: "N(2)-(phenylacetyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylacetyl-L-glutamine" RELATED [ChemIDplus:] synonym: "phenylacetylglutamine" RELATED [ChemIDplus:] synonym: "alpha-N-Phenylacetyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "alpha-N-phenylacetyl-L-glutamine" RELATED [IntEnz:] synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1/f/h15,18H,14H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2593680 "Beilstein Registry Number" xref: KEGG COMPOUND:C04148 "KEGG COMPOUND" xref: ChemIDplus:28047-15-6 "CAS Registry Number" is_a: CHEBI:8087 [Term] id: CHEBI:50331 name: 3-amino-3-oxopropyl group synonym: "3-amino-3-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glutamine side-chain" RELATED [ChEBI:] synonym: "C3H6NO" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:28300 is_a: CHEBI:50325 [Term] id: CHEBI:26271 name: proline synonym: "Hpro" RELATED [IUPAC:] synonym: "Prolin" RELATED [ChEBI:] synonym: "prolina" RELATED [ChEBI:] synonym: "proline" EXACT [ChEBI:] synonym: "proline" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:26927 "Gmelin Registry Number" xref: ChemIDplus:609-36-9 "CAS Registry Number" xref: NIST Chemistry WebBook:609-36-9 "CAS Registry Number" xref: Beilstein:80809 "Beilstein Registry Number" is_a: CHEBI:33704 relationship: is_conjugate_base_of CHEBI:32872 relationship: is_conjugate_acid_of CHEBI:32871 is_a: CHEBI:38260 [Term] id: CHEBI:32873 name: prolino group synonym: "2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "prolino" RELATED [JCBN:] synonym: "C5H8NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26271 [Term] id: CHEBI:25801 name: oxoproline synonym: "oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:26271 [Term] id: CHEBI:16010 name: 5-oxoproline alt_id: CHEBI:12157 alt_id: CHEBI:2116 alt_id: CHEBI:20624 alt_id: CHEBI:44943 synonym: "5-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glp" RELATED [IUPAC:] synonym: "5-oxoproline" EXACT [IntEnz:] synonym: "5-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "5-Pyrrolidone-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Pyroglutamate" RELATED [KEGG COMPOUND:] synonym: "Pyroglutamic acid" RELATED [KEGG COMPOUND:] synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [ChEBI:] synonym: "5-OXOPROLINE" EXACT [MSDchem:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:149-87-1 "CAS Registry Number" xref: Beilstein:82131 "Beilstein Registry Number" xref: ChemIDplus:149-87-1 "CAS Registry Number" xref: MSDchem:PCC "MSDchem" is_a: CHEBI:38275 is_a: CHEBI:46701 is_a: CHEBI:25801 [Term] id: CHEBI:37011 name: 4-oxoproline alt_id: CHEBI:12041 alt_id: CHEBI:1923 synonym: "4-oxoproline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxoproline" EXACT [IntEnz:] synonym: "4-Oxoproline" EXACT [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01877 "KEGG COMPOUND" is_a: CHEBI:38275 is_a: CHEBI:46701 is_a: CHEBI:25801 [Term] id: CHEBI:17822 name: serine alt_id: CHEBI:15081 alt_id: CHEBI:26648 alt_id: CHEBI:9116 synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC:] synonym: "Serin" RELATED [ChEBI:] synonym: "serine" EXACT IUPAC_NAME [IUPAC:] synonym: "serine" EXACT [IntEnz:] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxyalanine" RELATED [KEGG COMPOUND:] synonym: "Serine" EXACT [KEGG COMPOUND:] synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1721402 "Beilstein Registry Number" xref: Gmelin:26429 "Gmelin Registry Number" xref: ChemIDplus:302-84-1 "CAS Registry Number" xref: NIST Chemistry WebBook:302-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C00716 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_tautomer_of CHEBI:35243 relationship: is_conjugate_base_of CHEBI:32846 relationship: is_conjugate_acid_of CHEBI:32845 [Term] id: CHEBI:32847 name: serino group synonym: "(1-carboxy-2-hydroxyethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "serino" RELATED [JCBN:] synonym: "C3H6NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17822 [Term] id: CHEBI:27570 name: histidine alt_id: CHEBI:24598 alt_id: CHEBI:5733 synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Histidin" RELATED [ChEBI:] synonym: "histidina" RELATED [ChEBI:] synonym: "histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Histidine" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Gmelin:3656 "Gmelin Registry Number" xref: ChemIDplus:4998-57-6 "CAS Registry Number" xref: Beilstein:84087 "Beilstein Registry Number" xref: KEGG COMPOUND:C00768 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32529 relationship: is_conjugate_base_of CHEBI:32531 is_a: CHEBI:24780 [Term] id: CHEBI:24601 name: N(2)-histidino group synonym: "N(2)-histidino" RELATED [JCBN:] synonym: "N(alpha)-histidino" RELATED [ChEBI:] synonym: "[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" RELATED [IUPAC:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:32533 name: N(pros)-histidino group synonym: "5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pros-histidino" RELATED [JCBN:] synonym: "N(pros)-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:32534 name: N(tele)-histidino group synonym: "4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tele-histidino" RELATED [JCBN:] synonym: "N(tele)-histidino" RELATED [JCBN:] synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27570 [Term] id: CHEBI:50338 name: 1H-imidazol-4-ylmethyl group synonym: "1H-imidazol-4-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "histidine side-chain" RELATED [ChEBI:] synonym: "C4H5N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50325 relationship: is_part_of CHEBI:27570 [Term] id: CHEBI:25017 name: leucine synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC:] synonym: "Hleu" RELATED [IUPAC:] synonym: "Leucin" RELATED [ChEBI:] synonym: "Leuzin" RELATED [ChEBI:] synonym: "leucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:328-39-2 "CAS Registry Number" xref: NIST Chemistry WebBook:328-39-2 "CAS Registry Number" xref: Gmelin:50203 "Gmelin Registry Number" xref: Beilstein:636005 "Beilstein Registry Number" is_a: CHEBI:22918 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32627 relationship: is_conjugate_base_of CHEBI:32628 [Term] id: CHEBI:32629 name: leucino group synonym: "(1-carboxy-3-methylbutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "leucino" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:25017 [Term] id: CHEBI:30356 name: isobutyl group synonym: "(CH3)2CH-CH2-" RELATED [IUPAC:] synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-CH(CH3)2" RELATED [ChEBI:] synonym: "iBu" RELATED [CBN:] synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "leucine side-chain" RELATED [ChEBI:] synonym: "C4H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30363 is_a: CHEBI:22323 is_a: CHEBI:50325 relationship: is_part_of CHEBI:25017 [Term] id: CHEBI:27266 name: valine synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC:] synonym: "Hval" RELATED [IUPAC:] synonym: "Valin" RELATED [ChEBI:] synonym: "valina" RELATED [ChEBI:] synonym: "valine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO2" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:49877 "Gmelin Registry Number" xref: Beilstein:506689 "Beilstein Registry Number" xref: ChemIDplus:516-06-3 "CAS Registry Number" xref: NIST Chemistry WebBook:516-06-3 "CAS Registry Number" is_a: CHEBI:22918 is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32859 relationship: is_conjugate_base_of CHEBI:32860 [Term] id: CHEBI:27268 name: valino group synonym: "(1-carboxy-2-methylpropyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "valino" RELATED [ChEBI:] synonym: "C5H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27266 [Term] id: CHEBI:5135 name: fluvalinate synonym: "Fluvalinate" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H22ClF3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:69409-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C10989 "KEGG COMPOUND" is_a: CHEBI:39116 is_a: CHEBI:39259 is_a: CHEBI:25705 is_a: CHEBI:38657 is_a: CHEBI:38804 is_a: CHEBI:38806 is_a: CHEBI:37143 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:27266 [Term] id: CHEBI:39367 name: tau-fluvalinate synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate" EXACT IUPAC_NAME [IUPAC:] synonym: "CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:5135 [Term] id: CHEBI:30353 name: isopropyl group synonym: "(CH3)2CH-" RELATED [IUPAC:] synonym: "1-methylethyl" RELATED [IUPAC:] synonym: "-CH(CH3)2" RELATED [ChEBI:] synonym: "iPr" RELATED [CBN:] synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "valine side-chain" RELATED [ChEBI:] synonym: "C3H7" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32879 is_a: CHEBI:22323 is_a: CHEBI:50325 relationship: is_part_of CHEBI:27266 [Term] id: CHEBI:28044 name: phenylalanine alt_id: CHEBI:8089 alt_id: CHEBI:25984 synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylalanin" RELATED [ChEBI:] synonym: "fenilalanina" RELATED [ChEBI:] synonym: "phenylalanine" EXACT [ChEBI:] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylalanine" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:150-30-1 "CAS Registry Number" xref: NIST Chemistry WebBook:150-30-1 "CAS Registry Number" xref: Beilstein:1910407 "Beilstein Registry Number" xref: Gmelin:50836 "Gmelin Registry Number" xref: KEGG COMPOUND:C02057 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32504 relationship: is_conjugate_base_of CHEBI:32505 is_a: CHEBI:33856 [Term] id: CHEBI:25986 name: phenylalanino group synonym: "(1-carboxy-2-phenylethyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanino" RELATED [JCBN:] synonym: "C9H10NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:28044 [Term] id: CHEBI:48496 name: 4-nitrophenylalanine synonym: "4-nitrophenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Nitrophenylalanine" RELATED [ChemIDplus:] synonym: "C9H10N2O4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1991-83-9 "CAS Registry Number" xref: Beilstein:2121502 "Beilstein Registry Number" xref: Patent:EP1870402 "Patent" relationship: has_functional_parent CHEBI:28044 [Term] id: CHEBI:29785 name: nitro group synonym: "-NO2" RELATED [IUPAC:] synonym: "nitro" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:2948 relationship: is_part_of CHEBI:35715 relationship: is_part_of CHEBI:48496 is_a: CHEBI:33246 [Term] id: CHEBI:22744 name: benzyl group synonym: "Bn" RELATED [ChEBI:] synonym: "C6H5-CH2-" RELATED [IUPAC:] synonym: "benzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylalanine side-chain" RELATED [ChEBI:] synonym: "phenylmethyl" RELATED [IUPAC:] synonym: "C7H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33452 relationship: is_substituent_group_from CHEBI:17578 is_a: CHEBI:50325 relationship: is_part_of CHEBI:28044 [Term] id: CHEBI:27897 name: tryptophan alt_id: CHEBI:9769 alt_id: CHEBI:27163 synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC:] synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI:] synonym: "beta-3-indolylalanine" RELATED [ChEBI:] synonym: "Htrp" RELATED [IUPAC:] synonym: "triptofano" RELATED [ChEBI:] synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophane" RELATED [ChEBI:] synonym: "Tryptophan" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG COMPOUND:] synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Gmelin:4532 "Gmelin Registry Number" xref: ChemIDplus:54-12-6 "CAS Registry Number" xref: NIST Chemistry WebBook:54-12-6 "CAS Registry Number" xref: Beilstein:86196 "Beilstein Registry Number" xref: KEGG COMPOUND:C00806 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32727 relationship: is_conjugate_base_of CHEBI:32728 is_a: CHEBI:33856 [Term] id: CHEBI:27165 name: tryptophano group synonym: "[1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophano" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:32731 name: 1-tryptophano group synonym: "1-tryptophano" RELATED [JCBN:] synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophan-1-yl" RELATED [JCBN:] synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27897 [Term] id: CHEBI:50337 name: 1H-indol-3-ylmethyl group synonym: "1H-indol-3-ylmethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tryptophan side-chain" RELATED [ChEBI:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:27897 is_a: CHEBI:50325 [Term] id: CHEBI:18186 name: tyrosine alt_id: CHEBI:15277 alt_id: CHEBI:9800 alt_id: CHEBI:27176 synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "Tyrosin" RELATED [ChEBI:] synonym: "tirosina" RELATED [ChEBI:] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine" EXACT [IntEnz:] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "Tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Gmelin:27744 "Gmelin Registry Number" xref: Beilstein:515881 "Beilstein Registry Number" xref: ChemIDplus:55520-40-6 "CAS Registry Number" xref: KEGG COMPOUND:C01536 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:32784 relationship: is_conjugate_base_of CHEBI:32786 is_a: CHEBI:33856 [Term] id: CHEBI:27178 name: tyrosino group synonym: "[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosino" RELATED [ChEBI:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:32788 name: tyrosin-O(4)-yl group synonym: "4-(2-amino-2-carboxyethyl)phenoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosin-O(4)-yl" RELATED [JCBN:] synonym: "C9H10NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18186 [Term] id: CHEBI:30661 name: thyronine synonym: "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "O-(4-hydroxyphenyl)-DL-tyrosine" RELATED [ChemIDplus:] synonym: "thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H15NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:1034-10-2 "CAS Registry Number" xref: Beilstein:2947040 "Beilstein Registry Number" xref: Gmelin:419747 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:18186 [Term] id: CHEBI:30662 name: L-thyronine synonym: "4-(4-hydroxyphenoxy)-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxyphenyl)-L-tyrosine" RELATED [IUPAC:] synonym: "L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H15NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:1596-67-4 "CAS Registry Number" xref: Beilstein:3213472 "Beilstein Registry Number" is_a: CHEBI:30661 [Term] id: CHEBI:24864 name: iodothyronines is_a: CHEBI:24862 relationship: has_functional_parent CHEBI:30661 [Term] id: CHEBI:28774 name: 3,3',5'-triiodothyronine alt_id: CHEBI:19863 alt_id: CHEBI:1365 synonym: "3,3',5'-triiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine" RELATED [IUPAC:] synonym: "Reverse triiodothyronine" RELATED [ChemIDplus:] synonym: "3,3',5'-Triiodothyronine" EXACT [KEGG COMPOUND:] synonym: "Triiodothyronine, reverse" RELATED [KEGG COMPOUND:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2823534 "Beilstein Registry Number" xref: ChemIDplus:5817-39-0 "CAS Registry Number" xref: KEGG COMPOUND:5817-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C07639 "KEGG COMPOUND" is_a: CHEBI:24864 [Term] id: CHEBI:11684 name: 3,3',5'-triiodo-L-thyronine synonym: "3,3',5'-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5'-triiodo-L-thyronine" EXACT [IntEnz:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodo-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] synonym: "C15H12I3NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2823535 "Beilstein Registry Number" is_a: CHEBI:28774 [Term] id: CHEBI:18258 name: 3,3',5-triiodo-L-thyronine alt_id: CHEBI:11702 alt_id: CHEBI:19894 alt_id: CHEBI:11701 alt_id: CHEBI:13059 alt_id: CHEBI:45840 alt_id: CHEBI:9722 synonym: "3,3',5-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine" RELATED [IUPAC:] synonym: "L-T3" RELATED [ChemIDplus:] synonym: "T3" RELATED [ChEBI:] synonym: "3,5,3'TRIIODOTHYRONINE" RELATED [MSDchem:] synonym: "3,5,3'-Triiodo-L-thyronine" RELATED [KEGG COMPOUND:] synonym: "3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "L-3,5,3'-Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "Liothyronine" RELATED [KEGG COMPOUND:] synonym: "Triiodothyronine" RELATED [KEGG COMPOUND:] synonym: "C15H12I3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2710227 "Beilstein Registry Number" xref: ChemIDplus:6893-02-3 "CAS Registry Number" xref: MSDchem:T3 "MSDchem" xref: KEGG COMPOUND:6893-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C02465 "KEGG COMPOUND" is_a: CHEBI:24864 [Term] id: CHEBI:35430 name: 3,3'-diiodothyronine synonym: "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "3,3'-T2" RELATED [ChemIDplus:] synonym: "3,3'-diiodothyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine" RELATED [IUPAC:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:2674477 "Beilstein Registry Number" xref: ChemIDplus:70-40-6 "CAS Registry Number" is_a: CHEBI:24864 [Term] id: CHEBI:45698 name: 3,3'-diiodo-L-thyronine alt_id: CHEBI:45695 alt_id: CHEBI:35429 synonym: "3,3'-DEIODO-THYROXINE" RELATED [MSDchem:] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" RELATED [ChEBI:] synonym: "3,3'-diiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine" RELATED [IUPAC:] synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: MSDchem:T33 "MSDchem" xref: Beilstein:2776147 "Beilstein Registry Number" xref: ChemIDplus:4604-41-5 "CAS Registry Number" is_a: CHEBI:35430 [Term] id: CHEBI:30660 name: thyroxine synonym: "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" RELATED [IUPAC:] synonym: "DL-Thyroxine" RELATED [ChemIDplus:] synonym: "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine" RELATED [ChemIDplus:] synonym: "Thx" RELATED [IUPAC:] synonym: "thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2228514 "Beilstein Registry Number" xref: ChemIDplus:300-30-1 "CAS Registry Number" is_a: CHEBI:24864 [Term] id: CHEBI:30659 name: D-thyroxine synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine" RELATED [ChemIDplus:] synonym: "D-thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "dextrothyroxine" RELATED [ChemIDplus:] synonym: "C15H11I4NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2954910 "Beilstein Registry Number" xref: ChemIDplus:51-49-0 "CAS Registry Number" is_a: CHEBI:30660 relationship: is_enantiomer_of CHEBI:18332 [Term] id: CHEBI:18332 name: L-thyroxine alt_id: CHEBI:13177 alt_id: CHEBI:21406 alt_id: CHEBI:7663 alt_id: CHEBI:45848 synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus:] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC:] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [MSDchem:] synonym: "L-T4" RELATED [ChemIDplus:] synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC:] synonym: "T4" RELATED [ChEBI:] synonym: "levothyroxine" RELATED [ChemIDplus:] synonym: "L-thyroxine" EXACT [IntEnz:] synonym: "L-Thyroxine" EXACT [KEGG COMPOUND:] synonym: "Levothyroxin" RELATED [KEGG COMPOUND:] synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [MSDchem:] synonym: "C15H11I4NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:2228515 "Beilstein Registry Number" xref: ChemIDplus:51-48-9 "CAS Registry Number" xref: Beilstein:7002831 "Beilstein Registry Number" xref: KEGG COMPOUND:51-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C01829 "KEGG COMPOUND" xref: MSDchem:T44 "MSDchem" is_a: CHEBI:30660 relationship: is_enantiomer_of CHEBI:30659 is_a: CHEBI:25359 [Term] id: CHEBI:50336 name: 4-hydroxybenzyl group synonym: "4-hydroxybenzyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tyrosine side-chain" RELATED [ChEBI:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:18186 is_a: CHEBI:50325 [Term] id: CHEBI:35738 name: mycosporine-like amino acids def: "Water-soluble UV-absorbing secondary metabolites characterized by a cyclohexenone or cycloheximine chromophore conjugated with the nitrogen substituents of amino acids or their imino alcohols. They typically have absorption maxima ranging from 309 to 360 nm and an average molecular weight of around 300. They occur in taxonomically diverse organisms." [] synonym: "MAA" RELATED [ChEBI:] synonym: "mycosporine-like amino acid" RELATED [ChEBI:] is_a: CHEBI:33704 [Term] id: CHEBI:36077 name: topaquinone synonym: "2,4,5-trihydroxyphenylalanine quinone" RELATED [ChEBI:] synonym: "2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9NO5" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2850806 "Beilstein Registry Number" is_a: CHEBI:33704 [Term] id: CHEBI:16886 name: 2-aminomuconic acid alt_id: CHEBI:11524 alt_id: CHEBI:19473 alt_id: CHEBI:1021 synonym: "2-aminohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminomuconic acid" EXACT [IntEnz:] synonym: "2-Aminomuconate" RELATED [KEGG COMPOUND:] synonym: "2-Aminomuconic acid" EXACT [KEGG COMPOUND:] synonym: "o-Aminomuconate" RELATED [KEGG COMPOUND:] synonym: "C6H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(=C/C=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02220 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38407 is_a: CHEBI:33704 [Term] id: CHEBI:17027 name: allysine alt_id: CHEBI:11519 alt_id: CHEBI:2605 alt_id: CHEBI:13764 synonym: "2-amino-5-formylvaleric acid" RELATED [ChemIDplus:] synonym: "6-oxonorleucine" RELATED [ChemIDplus:] synonym: "alpha-aminoadipic delta-semialdehyde" RELATED [ChemIDplus:] synonym: "alpha-aminoadipic acid delta-semialdehyde" RELATED [ChemIDplus:] synonym: "HCO-[CH2]3-CH(NH2)-COOH" RELATED [IUPAC:] synonym: "allysine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Allysine" EXACT [KEGG COMPOUND:] synonym: "allysine" EXACT [IntEnz:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1857434 "Beilstein Registry Number" xref: ChemIDplus:1962-83-0 "CAS Registry Number" xref: KEGG COMPOUND:1962-83-0 "CAS Registry Number" xref: KEGG COMPOUND:C01475 "KEGG COMPOUND" is_a: CHEBI:33704 [Term] id: CHEBI:17917 name: L-allysine alt_id: CHEBI:42174 alt_id: CHEBI:13052 alt_id: CHEBI:6162 alt_id: CHEBI:21222 synonym: "(2S)-2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-AMINO-6-OXO-HEXANOIC ACID" RELATED [MSDchem:] synonym: "6-oxo-L-norleucine" RELATED [ChEBI:] synonym: "L-2-Aminoadipate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-allysine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-6-oxonorleucine" RELATED [ChEBI:] synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: MSDchem:DO2 "MSDchem" xref: KEGG COMPOUND:C04076 "KEGG COMPOUND" is_a: CHEBI:17027 is_a: CHEBI:25095 is_a: CHEBI:22490 [Term] id: CHEBI:30653 name: homoserine synonym: "2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "Hse" RELATED [IUPAC:] synonym: "homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721682 "Beilstein Registry Number" xref: ChemIDplus:498-19-1 "CAS Registry Number" is_a: CHEBI:33704 [Term] id: CHEBI:15699 name: L-homoserine alt_id: CHEBI:6246 alt_id: CHEBI:43131 alt_id: CHEBI:13123 alt_id: CHEBI:21330 synonym: "(2S)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxybutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-Homoserine" EXACT [KEGG COMPOUND:] synonym: "L-HOMOSERINE" EXACT [MSDchem:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721681 "Beilstein Registry Number" xref: ChemIDplus:672-15-1 "CAS Registry Number" xref: KEGG COMPOUND:672-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C00263 "KEGG COMPOUND" xref: MSDchem:HSE "MSDchem" is_a: CHEBI:30653 relationship: is_enantiomer_of CHEBI:30654 [Term] id: CHEBI:16288 name: O-acetyl-L-homoserine alt_id: CHEBI:12709 alt_id: CHEBI:21937 alt_id: CHEBI:7667 alt_id: CHEBI:12684 synonym: "(2S)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetyl-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1724342 "Beilstein Registry Number" xref: KEGG COMPOUND:C01077 "KEGG COMPOUND" is_a: CHEBI:7671 relationship: is_enantiomer_of CHEBI:37034 is_a: CHEBI:22195 relationship: has_functional_parent CHEBI:15699 [Term] id: CHEBI:30654 name: D-homoserine synonym: "(2R)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1721680 "Beilstein Registry Number" is_a: CHEBI:30653 relationship: is_enantiomer_of CHEBI:15699 [Term] id: CHEBI:37034 name: O-acetyl-D-homoserine synonym: "(2R)-4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:6966159 "Beilstein Registry Number" is_a: CHEBI:7671 relationship: is_enantiomer_of CHEBI:16288 relationship: has_functional_parent CHEBI:30654 [Term] id: CHEBI:7671 name: O-acetylhomoserine synonym: "4-(acetyloxy)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Acetylhomoserine" EXACT [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:4130890 "Beilstein Registry Number" xref: KEGG COMPOUND:C05700 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30653 [Term] id: CHEBI:19475 name: 2-aminopentanoic acid is_a: CHEBI:25359 is_a: CHEBI:33704 [Term] id: CHEBI:28804 name: D-2-aminopentanoic acid alt_id: CHEBI:4217 alt_id: CHEBI:20890 synonym: "(2R)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ape" RELATED [JCBN:] synonym: "D-Nva" RELATED [ChEBI:] synonym: "D-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "D-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "D-Norvaline" RELATED [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2013-12-9 "CAS Registry Number" xref: KEGG COMPOUND:498-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C01799 "KEGG COMPOUND" is_a: CHEBI:19475 [Term] id: CHEBI:18314 name: L-2-aminopentanoic acid alt_id: CHEBI:6278 alt_id: CHEBI:21205 alt_id: CHEBI:13056 alt_id: CHEBI:44538 synonym: "(2S)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Aminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "L-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:] synonym: "L-2-Aminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Norvaline" RELATED [KEGG COMPOUND:] synonym: "L-2-aminopentanoic acid" EXACT [ChEBI:] synonym: "L-2-aminovaleric acid" RELATED [ChEBI:] synonym: "L-norvaline" RELATED [ChEBI:] synonym: "L-2-aminopentanoic acid" EXACT [IntEnz:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6600-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C01826 "KEGG COMPOUND" is_a: CHEBI:19475 [Term] id: CHEBI:34257 name: 2-amino-5-phosphonopentanoic acid relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:19475 [Term] id: CHEBI:3079 name: betanidin synonym: "(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate" RELATED [IUPAC:] synonym: "(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-" RELATED [KEGG COMPOUND:] synonym: "Betanidin" EXACT [KEGG COMPOUND:] synonym: "C18H16N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C3=CC(=N[C@@H](C3)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1/f/h23,25,27H" RELATED InChI [ChEBI:] xref: ChemIDplus:2181-76-2 "CAS Registry Number" xref: KEGG COMPOUND:2181-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C08539 "KEGG COMPOUND" is_a: CHEBI:33704 [Term] id: CHEBI:38263 name: 2-amino-3-hydroxybutanoic acid synonym: "CC(O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] is_a: CHEBI:33704 [Term] id: CHEBI:38262 name: allothreonine is_a: CHEBI:38263 [Term] id: CHEBI:32826 name: D-allothreonine alt_id: CHEBI:31452 alt_id: CHEBI:29378 synonym: "(2R,3R)-allothreonine" RELATED [ChemIDplus:] synonym: "(R)-allothreonine" RELATED [ChemIDplus:] synonym: "D-Allothreonine" EXACT [KEGG COMPOUND:] synonym: "D-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "(2R,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "D-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1721644 "Beilstein Registry Number" xref: KEGG COMPOUND:24830-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C12317 "KEGG COMPOUND" xref: ChemIDplus:24830-94-2 "CAS Registry Number" is_a: CHEBI:38262 relationship: is_enantiomer_of CHEBI:28718 [Term] id: CHEBI:28718 name: L-allothreonine alt_id: CHEBI:21221 alt_id: CHEBI:6174 alt_id: CHEBI:40698 synonym: "(2S,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "allo-L-threonine" RELATED [ChemIDplus:] synonym: "L-Allothreonine" EXACT [KEGG COMPOUND:] synonym: "L-allo-Threonine" RELATED [KEGG COMPOUND:] synonym: "ALLO-THREONINE" RELATED [MSDchem:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1721645 "Beilstein Registry Number" xref: ChemIDplus:28954-12-3 "CAS Registry Number" xref: KEGG COMPOUND:28954-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C05519 "KEGG COMPOUND" xref: MSDchem:ALO "MSDchem" is_a: CHEBI:38262 relationship: is_enantiomer_of CHEBI:32826 [Term] id: CHEBI:26986 name: threonine synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "Threonin" RELATED [ChEBI:] synonym: "threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:80-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:80-68-2 "CAS Registry Number" xref: Beilstein:8204750 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:32832 relationship: is_conjugate_base_of CHEBI:32833 is_a: CHEBI:38263 [Term] id: CHEBI:26988 name: threonino group synonym: "rel-[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "threonino" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22332 relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:26985 name: threonin-O(3)-yl group synonym: "rel-[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "threonin-O(3)-yl" RELATED [JCBN:] synonym: "C4H8NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26986 [Term] id: CHEBI:50341 name: 1-hydroxyethyl group synonym: "1-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "threonine side-chain" RELATED [ChEBI:] synonym: "C2H5O" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:26986 is_a: CHEBI:50325 [Term] id: CHEBI:38264 name: 2-amino-3-methylpentanoic acid synonym: "CCC(C)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:33704 is_a: CHEBI:22918 [Term] id: CHEBI:22359 name: alloisoleucine synonym: "rel-(2R,3S)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "alloisoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38264 [Term] id: CHEBI:24898 name: isoleucine synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC:] synonym: "Hile" RELATED [IUPAC:] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2" RELATED FORMULA [ChEBI:] xref: Beilstein:1721790 "Beilstein Registry Number" xref: ChemIDplus:443-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:443-79-8 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:32613 relationship: is_conjugate_acid_of CHEBI:32612 is_a: CHEBI:38264 [Term] id: CHEBI:32614 name: isoleucino group synonym: "rel-[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "isoleucino" RELATED [JCBN:] synonym: "C6H12NO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24898 [Term] id: CHEBI:45557 name: sec-butyl group alt_id: CHEBI:45554 alt_id: CHEBI:30352 synonym: "but-2-yl" RELATED [ChEBI:] synonym: "isoleucine side-chain" RELATED [ChEBI:] synonym: "SEC-BUTYL GROUP" EXACT [MSDchem:] synonym: "1-methylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH(CH3)-CH2-CH3" RELATED [ChEBI:] synonym: "s-butyl" RELATED [ChEBI:] synonym: "sec-butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "butan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "butan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9" RELATED FORMULA [ChEBI:] xref: MSDchem:SBU "MSDchem" is_a: CHEBI:50325 relationship: is_part_of CHEBI:24898 relationship: is_substituent_group_from CHEBI:37808 [Term] id: CHEBI:9690 name: tricholomic acid synonym: "(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tricholomic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Amino-3-oxo-5-isoxazolidineacetic acid" RELATED [KEGG COMPOUND:] synonym: "[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:2644-49-7 "CAS Registry Number" xref: KEGG COMPOUND:2644-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C08298 "KEGG COMPOUND" is_a: CHEBI:38329 is_a: CHEBI:33704 [Term] id: CHEBI:18257 name: ornithine alt_id: CHEBI:7784 synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orn" RELATED [IUPAC:] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Ornithine" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:1722296 "Beilstein Registry Number" xref: Gmelin:847696 "Gmelin Registry Number" xref: KEGG COMPOUND:C01602 "KEGG COMPOUND" is_a: CHEBI:33704 relationship: is_conjugate_acid_of CHEBI:32964 relationship: is_conjugate_base_of CHEBI:46912 [Term] id: CHEBI:16176 name: D-ornithine alt_id: CHEBI:4220 alt_id: CHEBI:21066 alt_id: CHEBI:13006 synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-ornithine" RELATED [ChEBI:] synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Ornithine" EXACT [KEGG COMPOUND:] synonym: "D-ornithine" EXACT [IntEnz:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1722297 "Beilstein Registry Number" xref: ChemIDplus:348-66-3 "CAS Registry Number" xref: Gmelin:431663 "Gmelin Registry Number" xref: KEGG COMPOUND:348-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C00515 "KEGG COMPOUND" is_a: CHEBI:18257 relationship: is_enantiomer_of CHEBI:15729 [Term] id: CHEBI:15729 name: L-ornithine alt_id: CHEBI:21367 alt_id: CHEBI:6280 alt_id: CHEBI:13148 synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ornithine" RELATED [ChemIDplus:] synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ornithine" EXACT [ChEBI:] synonym: "(S)-2,5-Diaminopentanoate" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-Diaminopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2,5-diaminovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Ornithine" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1722298 "Beilstein Registry Number" xref: Gmelin:327282 "Gmelin Registry Number" xref: ChemIDplus:70-26-8 "CAS Registry Number" xref: KEGG COMPOUND:70-26-8 "CAS Registry Number" xref: KEGG COMPOUND:C00077 "KEGG COMPOUND" is_a: CHEBI:18257 relationship: is_enantiomer_of CHEBI:16176 relationship: is_conjugate_base_of CHEBI:46911 relationship: is_conjugate_acid_of CHEBI:46914 [Term] id: CHEBI:46935 name: N(5)-L-ornithino group synonym: "N(5)-L-ornithino" RELATED [JCBN:] synonym: "[(4S)-4-amino-4-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15729 is_a: CHEBI:46934 [Term] id: CHEBI:46934 name: N(5)-ornithino group synonym: "(4-amino-4-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-ornithino" RELATED [JCBN:] synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18257 [Term] id: CHEBI:41948 name: 2-(difluoromethyl)ornithine alt_id: CHEBI:41946 alt_id: CHEBI:4761 synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" RELATED [MSDchem:] synonym: "2,5-diamino-2-(difluoromethyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-difluoromethylornithine" RELATED [ChemIDplus:] synonym: "DFMO" RELATED [ChemIDplus:] synonym: "DL-Ornithine, 2-(difluoromethyl)-" RELATED [KEGG COMPOUND:] synonym: "Eflornithine" RELATED [KEGG COMPOUND:] synonym: "C6H12F2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC(N)(C(F)F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)" RELATED InChI [ChEBI:] xref: MSDchem:DMO "MSDchem" xref: ChemIDplus:2250529 "Beilstein Registry Number" xref: ChemIDplus:67037-37-0 "CAS Registry Number" xref: KEGG COMPOUND:67037-37-0 "CAS Registry Number" xref: ChemIDplus:70052-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C07997 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18257 is_a: CHEBI:24068 [Term] id: CHEBI:33856 name: aromatic amino acids alt_id: CHEBI:22623 alt_id: CHEBI:2835 alt_id: CHEBI:13820 synonym: "Aromatic amino acid" RELATED [KEGG COMPOUND:] synonym: "aromatic amino acid" RELATED [IntEnz:] synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01021 "KEGG COMPOUND" is_a: CHEBI:33709 [Term] id: CHEBI:22495 name: aminobenzoic acids is_a: CHEBI:22723 is_a: CHEBI:33856 [Term] id: CHEBI:30753 name: 4-aminobenzoic acid alt_id: CHEBI:44778 alt_id: CHEBI:1783 alt_id: CHEBI:20315 synonym: "4-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "para-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "PABA" RELATED [NIST Chemistry WebBook:] synonym: "4-AMINOBENZOIC ACID" EXACT [MSDchem:] synonym: "4-Aminobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "ABEE" RELATED [KEGG COMPOUND:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:150-13-0 "CAS Registry Number" xref: NIST Chemistry WebBook:150-13-0 "CAS Registry Number" xref: Beilstein:471605 "Beilstein Registry Number" xref: Gmelin:50150 "Gmelin Registry Number" xref: MSDchem:PAB "MSDchem" xref: KEGG COMPOUND:150-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00568 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:22495 relationship: is_conjugate_acid_of CHEBI:17836 [Term] id: CHEBI:30875 name: 4-(oxaloamino)benzoic acid synonym: "4-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO5/c11-7(9(14)15)10-6-3-1-5(2-4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] xref: Beilstein:2847265 "Beilstein Registry Number" is_a: CHEBI:37813 relationship: has_functional_parent CHEBI:30753 [Term] id: CHEBI:42682 name: 3-aminobenzoic acid alt_id: CHEBI:30760 alt_id: CHEBI:42675 synonym: "3-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "m-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "MABA" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Gmelin:27389 "Gmelin Registry Number" xref: Beilstein:471603 "Beilstein Registry Number" xref: ChemIDplus:99-05-8 "CAS Registry Number" xref: NIST Chemistry WebBook:99-05-8 "CAS Registry Number" xref: MSDchem:GAB "MSDchem" is_a: CHEBI:22495 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30868 name: 3-(oxaloamino)benzoic acid synonym: "3-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] xref: Beilstein:3301914 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:42682 is_a: CHEBI:37813 [Term] id: CHEBI:30754 name: anthranilic acid alt_id: CHEBI:22578 alt_id: CHEBI:2757 alt_id: CHEBI:40980 alt_id: CHEBI:22577 synonym: "2-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "o-aminobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-carboxyaniline" RELATED [NIST Chemistry WebBook:] synonym: "Anthranilic acid" EXACT [KEGG COMPOUND:] synonym: "Vitamin L1" RELATED [KEGG COMPOUND:] synonym: "o-Aminobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-AMINOBENZOIC ACID" RELATED [MSDchem:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:118-92-3 "CAS Registry Number" xref: NIST Chemistry WebBook:118-92-3 "CAS Registry Number" xref: Gmelin:3397 "Gmelin Registry Number" xref: Beilstein:471803 "Beilstein Registry Number" xref: KEGG COMPOUND:118-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C00108 "KEGG COMPOUND" xref: MSDchem:BE2 "MSDchem" relationship: is_conjugate_acid_of CHEBI:16567 is_a: CHEBI:22495 is_a: CHEBI:24020 [Term] id: CHEBI:16116 name: 3-hydroxy-4-methylanthranilic acid alt_id: CHEBI:1527 synonym: "2-amino-3-hydroxy-4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Cresotic acid, 2-amino-" RELATED [ChemIDplus:] synonym: "4-Methyl-3-hydroxyanthranilic acid" RELATED [ChemIDplus:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C(O)=O)c(N)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2363060 "Beilstein Registry Number" xref: ChemIDplus:552-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C03986 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36558 [Term] id: CHEBI:15793 name: 3-hydroxyanthranilic acid alt_id: CHEBI:39887 alt_id: CHEBI:1536 synonym: "2-Amino-3-hydroxy-benzoic acid" RELATED [ChemIDplus:] synonym: "2-Amino-3-hydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "2-amino-3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ohaa" RELATED [ChemIDplus:] synonym: "3-Oxyanthranilic acid" RELATED [ChemIDplus:] synonym: "3-Hydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(O)cccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:548-93-6 "CAS Registry Number" xref: NIST Chemistry WebBook:548-93-6 "CAS Registry Number" xref: KEGG COMPOUND:548-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C00632 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36559 [Term] id: CHEBI:27440 name: 3-methoxyanthranilic acid alt_id: CHEBI:1578 synonym: "2-amino-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc(C(O)=O)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1450812 "Beilstein Registry Number" xref: KEGG COMPOUND:C05831 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:20109 [Term] id: CHEBI:28609 name: N-benzoyl-4-methoxyanthranilic acid alt_id: CHEBI:7248 synonym: "2-(benzoylamino)-4-methoxybenzoic acid" RELATED [ChEBI:] synonym: "2-benzamido-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Benzoyl-4-O-methoxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "C15H13NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/f/h16,18H" RELATED InChI [ChEBI:] xref: Beilstein:6518079 "Beilstein Registry Number" xref: KEGG COMPOUND:C04208 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36564 [Term] id: CHEBI:16394 name: N-methylanthranilic acid alt_id: CHEBI:7313 synonym: "2-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methyl-2-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "N-Methyl-o-aminobenzoic acid" RELATED [ChemIDplus:] synonym: "o-(Methylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-(Methylamino)benzoic acid" RELATED [KEGG COMPOUND:] synonym: "N-Methylanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:119-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:119-68-6 "CAS Registry Number" xref: Beilstein:2208135 "Beilstein Registry Number" xref: KEGG COMPOUND:119-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C03005 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:36557 [Term] id: CHEBI:36555 name: N-acetylanthranilic acid alt_id: CHEBI:19414 alt_id: CHEBI:32578 synonym: "N-Acetylanthranilic acid" EXACT [ChemIDplus:] synonym: "2-(Acetylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-(Acetylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-Carboxyacetanilide" RELATED [ChemIDplus:] synonym: "2-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Acetamidobenzoic acid" RELATED [ChemIDplus:] synonym: "o-Acetoaminobenzoic acid" RELATED [ChemIDplus:] synonym: "C9H9NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:880371 "Beilstein Registry Number" xref: ChemIDplus:89-52-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:16803 [Term] id: CHEBI:36575 name: N-formylanthranilic acid alt_id: CHEBI:19417 alt_id: CHEBI:5154 synonym: "2-(Formylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-(Formylamino)-benzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1NC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:3342-77-6 "CAS Registry Number" xref: KEGG COMPOUND:C05653 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:18410 relationship: has_functional_parent CHEBI:30754 [Term] id: CHEBI:44493 name: 2-(oxaloamino)benzoic acid alt_id: CHEBI:44490 alt_id: CHEBI:30869 synonym: "2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [MSDchem:] synonym: "2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(carboxycarbonyl)amino]benzoic acid" RELATED [IUPAC:] synonym: "C9H7NO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] xref: MSDchem:OBA "MSDchem" xref: Beilstein:2808171 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:37813 [Term] id: CHEBI:40326 name: 5-iodo-2-(oxaloamino)benzoic acid alt_id: CHEBI:40319 alt_id: CHEBI:30877 synonym: "2-[(carboxycarbonyl)amino]-5-iodobenzoic acid" RELATED [MSDchem:] synonym: "5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID" RELATED [MSDchem:] synonym: "5-iodo-2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6INO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H" RELATED InChI [ChEBI:] xref: MSDchem:878 "MSDchem" xref: Beilstein:3340649 "Beilstein Registry Number" is_a: CHEBI:37142 relationship: has_functional_parent CHEBI:44493 [Term] id: CHEBI:49194 name: 3-(1-carboxyvinyloxy)anthranilic acid synonym: "2-amino-3-[(1-carboxyethenyl)oxy]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-3-[(1-carboxyvinyl)oxy]benzoic acid" RELATED [IUPAC:] synonym: "3-(1-carboxyvinyloxy)anthranilic acid" EXACT [IntEnz:] synonym: "C10H9NO5" RELATED FORMULA [ChEBI:] synonym: "Nc1c(OC(=C)C(O)=O)cccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30754 is_a: CHEBI:35692 [Term] id: CHEBI:50037 name: N-benzoylanthranilic acid synonym: "2'-carboxybenzanilide" RELATED [ChEBI:] synonym: "2-(Benzoylamino)benzoic acid" RELATED [ChemIDplus:] synonym: "2-benzamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dianthramid B" RELATED [ChEBI:] synonym: "C14H11NO3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1NC(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] xref: ChemIDplus:579-93-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:30754 relationship: is_conjugate_acid_of CHEBI:17331 [Term] id: CHEBI:22918 name: branched chain amino acids is_a: CHEBI:33709 [Term] id: CHEBI:25359 name: modified amino acids is_a: CHEBI:33709 [Term] id: CHEBI:22195 name: acetyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:22194 name: acetyl-L-serines is_a: CHEBI:22195 is_a: CHEBI:26649 [Term] id: CHEBI:45441 name: N-acetyl-L-serine alt_id: CHEBI:21561 alt_id: CHEBI:45438 is_a: CHEBI:22194 is_a: CHEBI:21545 [Term] id: CHEBI:17981 name: O-acetyl-L-serine alt_id: CHEBI:12710 alt_id: CHEBI:7668 alt_id: CHEBI:44568 alt_id: CHEBI:21938 alt_id: CHEBI:12685 alt_id: CHEBI:12724 synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Serine, acetate (ester)" RELATED [ChemIDplus:] synonym: "O-Acetyl-L-serine" EXACT [KEGG COMPOUND:] synonym: "O3-Acetyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "O-acetyl-L-serine" EXACT [ChEBI:] synonym: "O3-acetyl-L-serine" RELATED [ChEBI:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5147-00-2 "CAS Registry Number" xref: KEGG COMPOUND:C00979 "KEGG COMPOUND" is_a: CHEBI:22194 [Term] id: CHEBI:21575 name: N-acetyl-amino acids is_a: CHEBI:22195 is_a: CHEBI:21653 [Term] id: CHEBI:16682 name: N-acetyl-beta-alanine alt_id: CHEBI:12449 alt_id: CHEBI:21599 alt_id: CHEBI:7186 synonym: "3-(acetylamino)propanoic acid" RELATED [IUPAC:] synonym: "3-acetamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-beta-alanine" EXACT [IntEnz:] synonym: "N-Acetyl-beta-alanine" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1704093 "Beilstein Registry Number" xref: ChemIDplus:3025-95-4 "CAS Registry Number" xref: Gmelin:1317687 "Gmelin Registry Number" xref: KEGG COMPOUND:3025-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C01073 "KEGG COMPOUND" is_a: CHEBI:21575 is_a: CHEBI:22823 [Term] id: CHEBI:21501 name: N-acetyl-D-amino acids is_a: CHEBI:21575 is_a: CHEBI:21631 [Term] id: CHEBI:28203 name: N-acetyl-D-phenylalanine alt_id: CHEBI:21542 alt_id: CHEBI:7145 synonym: "N-acetyl-D-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-D-phenylalanine" EXACT [KEGG COMPOUND:] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:2213852 "Beilstein Registry Number" xref: KEGG COMPOUND:10172-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C05620 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16259 is_a: CHEBI:21501 is_a: CHEBI:21626 [Term] id: CHEBI:16734 name: N-acetyl-D-tryptophan alt_id: CHEBI:21543 alt_id: CHEBI:12460 alt_id: CHEBI:7146 synonym: "(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-D-tryptophan" EXACT [IntEnz:] synonym: "N-Acetyl-D-tryptophan" EXACT [KEGG COMPOUND:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1/f/h15,17H" RELATED InChI [ChEBI:] xref: Beilstein:89477 "Beilstein Registry Number" xref: ChemIDplus:2280-01-5 "CAS Registry Number" xref: KEGG COMPOUND:2280-01-5 "CAS Registry Number" xref: KEGG COMPOUND:C03137 "KEGG COMPOUND" is_a: CHEBI:47997 is_a: CHEBI:21501 [Term] id: CHEBI:21545 name: N-acetyl-L-amino acids is_a: CHEBI:21575 is_a: CHEBI:21644 [Term] id: CHEBI:22193 name: acetyl-L-lysines is_a: CHEBI:21545 is_a: CHEBI:16232 [Term] id: CHEBI:35704 name: N(2)-acetyl-L-lysine alt_id: CHEBI:31888 alt_id: CHEBI:21813 synonym: "(2S)-2-(acetylamino)-6-aminohexanoic acid" RELATED [IUPAC:] synonym: "N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-acetyl-L-lysine" RELATED [JCBN:] synonym: "N2-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12989 "KEGG COMPOUND" xref: Beilstein:1726281 "Beilstein Registry Number" xref: Gmelin:747423 "Gmelin Registry Number" is_a: CHEBI:22193 [Term] id: CHEBI:17752 name: N(6)-acetyl-L-lysine alt_id: CHEBI:7409 alt_id: CHEBI:40659 alt_id: CHEBI:21874 alt_id: CHEBI:12665 synonym: "(2S)-6-(acetylamino)-2-aminohexanoic acid" RELATED [IUPAC:] synonym: "N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(zeta)-acetyl-L-lysine" RELATED [JCBN:] synonym: "N(epsilon)-acetyl-L-lysine" RELATED [ChEBI:] synonym: "N(6)-ACETYLLYSINE" RELATED [MSDchem:] synonym: "N(6)-Acetyl-L-lysine" EXACT [ChemIDplus:] synonym: "N-Epsilon-acetyllysine" RELATED [ChemIDplus:] synonym: "N-epsilon-Acetyl-L-lysine" RELATED [ChemIDplus:] synonym: "N6-Acetyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N(zeta)-acetyllysine" RELATED [ChEBI:] synonym: "N(6)-acetyl-L-lysine" EXACT [IntEnz:] synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1725438 "Beilstein Registry Number" xref: ChemIDplus:692-04-6 "CAS Registry Number" xref: Gmelin:747339 "Gmelin Registry Number" xref: KEGG COMPOUND:C02727 "KEGG COMPOUND" xref: MSDchem:ALY "MSDchem" is_a: CHEBI:22193 [Term] id: CHEBI:40992 name: N-acetyl-L-alanine alt_id: CHEBI:40986 alt_id: CHEBI:21544 is_a: CHEBI:21545 is_a: CHEBI:22278 [Term] id: CHEBI:17533 name: N-acetyl-L-glutamic acid alt_id: CHEBI:21552 alt_id: CHEBI:7150 alt_id: CHEBI:44335 synonym: "(2S)-2-acetamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-N-acetylglutamic acid" RELATED [ChemIDplus:] synonym: "(S)-2-(acetylamino)pentanedioic acid" RELATED [ChEBI:] synonym: "acetylglutamic acid" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "N-ACETYL-L-GLUTAMATE" RELATED [MSDchem:] synonym: "N-acetyl-L-glutamic acid" EXACT [MSDchem:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number" xref: KEGG COMPOUND:C00624 "KEGG COMPOUND" xref: MSDchem:NLG "MSDchem" is_a: CHEBI:21545 is_a: CHEBI:21650 relationship: is_conjugate_acid_of CHEBI:21549 [Term] id: CHEBI:21553 name: N-acetyl-L-glutamine is_a: CHEBI:21545 is_a: CHEBI:21651 [Term] id: CHEBI:16437 name: N-acetyl-L-histidine alt_id: CHEBI:21554 alt_id: CHEBI:7153 alt_id: CHEBI:12462 synonym: "N(2)-acetyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylhistidine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-aabp" RELATED [ChemIDplus:] synonym: "N-Acetyl-L-histidine" EXACT [KEGG COMPOUND:] synonym: "N-acetyl-L-histidine" EXACT [IntEnz:] synonym: "C8H11N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CC1=CN=CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2497-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C02997 "KEGG COMPOUND" is_a: CHEBI:21545 is_a: CHEBI:24599 [Term] id: CHEBI:21555 name: N-acetyl-L-isoleucine is_a: CHEBI:21545 is_a: CHEBI:24899 [Term] id: CHEBI:21557 name: N-acetyl-L-methionine is_a: CHEBI:21545 is_a: CHEBI:25230 [Term] id: CHEBI:16259 name: N-acetyl-L-phenylalanine alt_id: CHEBI:12464 alt_id: CHEBI:7155 alt_id: CHEBI:21558 synonym: "N-acetyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl-L-phenylalanine" RELATED [ChemIDplus:] synonym: "Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "L-N-Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "N-Acetylphenylalanine" RELATED [ChemIDplus:] synonym: "N-acetyl-L-phenylalanine" EXACT [IntEnz:] synonym: "N-Acetyl-L-phenylalanine" EXACT [KEGG COMPOUND:] synonym: "C11H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2213853 "Beilstein Registry Number" xref: KEGG COMPOUND:2018-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03519 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28203 is_a: CHEBI:21545 is_a: CHEBI:21626 [Term] id: CHEBI:21560 name: N-acetyl-L-proline synonym: "(2S)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-acetyl-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylproline" RELATED [ChemIDplus:] synonym: "C7H11NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)N1CCC[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:68-95-1 "CAS Registry Number" is_a: CHEBI:21545 is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:46701 [Term] id: CHEBI:45826 name: N-acetyl-L-threonine alt_id: CHEBI:21562 alt_id: CHEBI:45824 is_a: CHEBI:21545 is_a: CHEBI:26987 [Term] id: CHEBI:21563 name: N-acetyl-L-tyrosine is_a: CHEBI:21545 is_a: CHEBI:27177 [Term] id: CHEBI:21565 name: N-acetyl-L-valine is_a: CHEBI:21545 is_a: CHEBI:27267 [Term] id: CHEBI:17374 name: N(6)-acetyl-N(6)-hydroxy-L-lysine alt_id: CHEBI:12663 alt_id: CHEBI:21877 alt_id: CHEBI:7411 alt_id: CHEBI:12664 synonym: "N(6)-acetyl-N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-acetyl-N(6)-hydroxy-L-lysine" EXACT [IntEnz:] synonym: "N6-acetyl-N6-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "N6-Acetyl-N6-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N6-Acetyl-N6-hydroxylysine" RELATED [KEGG COMPOUND:] synonym: "N(6)-acetyl-N(6)-hydroxylysine" RELATED [IntEnz:] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03955 "KEGG COMPOUND" is_a: CHEBI:21545 [Term] id: CHEBI:40410 name: N-acetylglycine alt_id: CHEBI:21610 alt_id: CHEBI:40405 is_a: CHEBI:21575 is_a: CHEBI:16180 [Term] id: CHEBI:21626 name: N-acetylphenylalanine synonym: "N-acetylphenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetyl-3-phenyl-DL-alanine" RELATED [ChemIDplus:] synonym: "afalanina" RELATED INN [ChemIDplus:] synonym: "afalanine" RELATED INN [ChemIDplus:] synonym: "afalaninum" RELATED INN [ChemIDplus:] synonym: "C11H13NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:2213851 "Beilstein Registry Number" xref: ChemIDplus:2901-75-9 "CAS Registry Number" is_a: CHEBI:21575 is_a: CHEBI:25985 is_a: CHEBI:35469 [Term] id: CHEBI:22278 name: alanine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:23127 name: chloroalanines is_a: CHEBI:23129 is_a: CHEBI:22278 [Term] id: CHEBI:17092 name: 3-chloro-D-alanine alt_id: CHEBI:19978 alt_id: CHEBI:11769 alt_id: CHEBI:1470 synonym: "3-chloro-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-D-alanine" EXACT [ChEBI:] synonym: "3-chloro-D-alanine" EXACT [IntEnz:] synonym: "3-Chloro-D-alanine" EXACT [KEGG COMPOUND:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02634 "KEGG COMPOUND" is_a: CHEBI:23127 [Term] id: CHEBI:17403 name: 3-chloro-L-alanine alt_id: CHEBI:1471 alt_id: CHEBI:11770 alt_id: CHEBI:19979 synonym: "3-chloro-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Chloro-L-alanine" EXACT [KEGG COMPOUND:] synonym: "3-chloro-L-alanine" EXACT [IntEnz:] synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2731-73-9 "CAS Registry Number" xref: KEGG COMPOUND:C02635 "KEGG COMPOUND" is_a: CHEBI:23127 [Term] id: CHEBI:28065 name: 3-Fluoro-D-alanine alt_id: CHEBI:20018 alt_id: CHEBI:1502 is_a: CHEBI:24068 is_a: CHEBI:22278 [Term] id: CHEBI:27572 name: (3-Arylcarbonyl)-alanine alt_id: CHEBI:193 alt_id: CHEBI:18556 is_a: CHEBI:22278 [Term] id: CHEBI:28388 name: 2-amino-3-phosphonopropanoic acid alt_id: CHEBI:19451 alt_id: CHEBI:999 relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:22278 [Term] id: CHEBI:17993 name: 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine alt_id: CHEBI:11721 alt_id: CHEBI:19926 alt_id: CHEBI:1425 synonym: "3-(3,4-dihydroxypyridinium-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" RELATED [IntEnz:] synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" RELATED [ChEBI:] synonym: "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine" RELATED [KEGG COMPOUND:] synonym: "C8H11N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1/fC8H11N2O4/h11-13H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04446 "KEGG COMPOUND" is_a: CHEBI:22278 [Term] id: CHEBI:16357 name: 3-(pyrazol-1-yl)-L-alanine alt_id: CHEBI:11739 alt_id: CHEBI:1440 alt_id: CHEBI:19942 synonym: "3-(1H-pyrazol-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Pyrazol-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "beta-Pyrazol-1-ylalanine" RELATED [KEGG COMPOUND:] synonym: "3-(pyrazol-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "beta-pyrazol-1-ylalanine" RELATED [ChEBI:] synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CN1C=CC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10162-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01162 "KEGG COMPOUND" is_a: CHEBI:22278 [Term] id: CHEBI:15851 name: 3-(uracil-1-yl)-L-alanine alt_id: CHEBI:11740 alt_id: CHEBI:19943 alt_id: CHEBI:1441 alt_id: CHEBI:43215 synonym: "3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(uracil-1-yl)-L-alanine" EXACT [ChEBI:] synonym: "3-(Uracil-1-yl)-L-alanine" EXACT [KEGG COMPOUND:] synonym: "Willardiine" RELATED [KEGG COMPOUND:] synonym: "2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" RELATED [MSDchem:] synonym: "C7H9N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1/f/h9,12H" RELATED InChI [ChEBI:] xref: Beilstein:20710 "Beilstein Registry Number" xref: ChemIDplus:21416-43-3 "CAS Registry Number" xref: KEGG COMPOUND:21416-43-3 "CAS Registry Number" xref: KEGG COMPOUND:C03584 "KEGG COMPOUND" xref: MSDchem:HWD "MSDchem" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:22278 [Term] id: CHEBI:16934 name: 3-cyano-L-alanine alt_id: CHEBI:1477 alt_id: CHEBI:11772 alt_id: CHEBI:11773 alt_id: CHEBI:13061 alt_id: CHEBI:19989 synonym: "3-cyano-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Cyano-L-alanine" EXACT [KEGG COMPOUND:] synonym: "L-3-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "L-beta-Cyanoalanine" RELATED [KEGG COMPOUND:] synonym: "3-cyano-L-alanine" EXACT [IntEnz:] synonym: "3-cyanoalanine" RELATED [IntEnz:] synonym: "L-3-cyanoalanine" RELATED [IntEnz:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC#N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6232-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C02512 "KEGG COMPOUND" is_a: CHEBI:22278 [Term] id: CHEBI:28190 name: 3-Methylamino-L-alanine alt_id: CHEBI:1591 alt_id: CHEBI:20121 is_a: CHEBI:22278 [Term] id: CHEBI:17123 name: 2-aminoacrylic acid alt_id: CHEBI:23590 alt_id: CHEBI:11518 alt_id: CHEBI:41996 alt_id: CHEBI:1013 synonym: "2-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dehydroalanine" RELATED [ChEBI:] synonym: "2,3-didehydroalanine" RELATED [ChEBI:] synonym: "anhydroserine2-aminopropenoic acid" RELATED [ChEBI:] synonym: "2-aminoacrylic acid" EXACT [IntEnz:] synonym: "2-Aminoacrylate" RELATED [KEGG COMPOUND:] synonym: "Dehydroalanine" RELATED [KEGG COMPOUND:] synonym: "C3H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)" RELATED InChI [ChEBI:] xref: ChemIDplus:1948-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02218 "KEGG COMPOUND" is_a: CHEBI:22278 is_a: CHEBI:23591 [Term] id: CHEBI:21217 name: L-alanine amide is_a: CHEBI:22278 is_a: CHEBI:22475 [Term] id: CHEBI:21356 name: L-lysinoalanine is_a: CHEBI:22278 [Term] id: CHEBI:25013 name: lanthionines is_a: CHEBI:22278 [Term] id: CHEBI:20118 name: 3-methyl-L-lanthionine is_a: CHEBI:25013 [Term] id: CHEBI:21347 name: L-lanthionine synonym: "(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-cysteine" RELATED [ChEBI:] synonym: "(R,R)-2,6-diamino-4-thiaheptanedioic acid" RELATED [ChEBI:] synonym: "(R,R)-3,3'-thiobis-(2-aminopropanoic acid)" RELATED [ChEBI:] synonym: "(R,R)-bis(2-amino-2-carboxyethyl)sulfide" RELATED [ChEBI:] synonym: "3,3'-thiobis-L-alanine" RELATED [ChEBI:] synonym: "L-lanthionine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N2O4S" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:922-55-4 "CAS Registry Number" is_a: CHEBI:25013 [Term] id: CHEBI:25205 name: meso-lanthionine is_a: CHEBI:25013 [Term] id: CHEBI:25264 name: methyl-L-alanine is_a: CHEBI:22278 is_a: CHEBI:21752 [Term] id: CHEBI:21447 name: N,N,N-trimethyl-L-alanine is_a: CHEBI:25264 [Term] id: CHEBI:17519 name: N-methyl-L-alanine alt_id: CHEBI:21751 alt_id: CHEBI:43883 alt_id: CHEBI:7309 alt_id: CHEBI:12516 synonym: "(2S)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylalanine" RELATED [ChemIDplus:] synonym: "(S)-2-methylaminopropanoic acid" RELATED [ChEBI:] synonym: "N-Methyl-L-alanine" EXACT [KEGG COMPOUND:] synonym: "N-methyl-L-alanine" EXACT [IntEnz:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:3913-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C02721 "KEGG COMPOUND" is_a: CHEBI:25264 [Term] id: CHEBI:27604 name: Peptidyl-L-alanine alt_id: CHEBI:8009 alt_id: CHEBI:25910 is_a: CHEBI:22278 is_a: CHEBI:25914 [Term] id: CHEBI:29567 name: D-alanyl phosphate is_a: CHEBI:36951 is_a: CHEBI:22278 [Term] id: CHEBI:16461 name: tauropine alt_id: CHEBI:15201 alt_id: CHEBI:9413 alt_id: CHEBI:26860 synonym: "N-(1-carboxyethyl)taurine" RELATED [ChemIDplus:] synonym: "N-(2-sulfoethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate" RELATED [IUBMB:] synonym: "rhodoic acid" RELATED [ChemIDplus:] synonym: "tauropine" EXACT [IntEnz:] synonym: "Tauropine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](NCCS(O)(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:33497-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C01616 "KEGG COMPOUND" xref: ChemIDplus:33497-79-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:15891 is_a: CHEBI:22278 [Term] id: CHEBI:30885 name: lupinic acid alt_id: CHEBI:25083 synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNC1=C2N=CN(CC(N)C(O)=O)C2=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+" RELATED InChI [ChEBI:] xref: Beilstein:1227755 "Beilstein Registry Number" is_a: CHEBI:26385 is_a: CHEBI:22278 [Term] id: CHEBI:6572 name: L-lupinic acid synonym: "(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [IUBMB:] synonym: "(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [IUBMB:] synonym: "3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine" RELATED [KEGG COMPOUND:] synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Lupinic acid" RELATED [KEGG COMPOUND:] synonym: "C13H18N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNC1=C2N=CN(C[C@H](N)C(O)=O)C2=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3596364 "Beilstein Registry Number" xref: Beilstein:6236661 "Beilstein Registry Number" xref: KEGG COMPOUND:67392-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C01513 "KEGG COMPOUND" is_a: CHEBI:30885 relationship: is_conjugate_acid_of CHEBI:15877 [Term] id: CHEBI:20819 name: 9-alanyldihydrozeatin relationship: has_functional_parent CHEBI:17874 is_a: CHEBI:22278 [Term] id: CHEBI:20820 name: 9-alanylzeatin relationship: has_functional_parent CHEBI:15333 is_a: CHEBI:22278 [Term] id: CHEBI:41677 name: 3-(\{[(2S)-5-oxopyrrolidin-2-yl]methyl\}sulfonyl)-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alanin[N-(1-cyanocyclopropyl)]amide is_a: CHEBI:22278 is_a: CHEBI:38275 is_a: CHEBI:37143 is_a: CHEBI:18379 [Term] id: CHEBI:47280 name: 3-(5-bromouracil-1-yl)-L-alanine relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37141 is_a: CHEBI:22278 [Term] id: CHEBI:42549 name: 3-(5-fluorouracil-1-yl)-L-alanine relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37143 is_a: CHEBI:22278 [Term] id: CHEBI:43500 name: 3-(5-iodouracil-1-yl)-L-alanine relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37142 is_a: CHEBI:22278 [Term] id: CHEBI:41692 name: 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine is_a: CHEBI:48437 is_a: CHEBI:22278 [Term] id: CHEBI:48461 name: 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-\{[(S)-1-mesyl-2-piperidyl]carbonyl\}-L-alanine synonym: "(2S)-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-({[(2S)-1-(methylsulfonyl)piperidinyl]carbonyl}amino)propanoic acid" RELATED [Patent:] synonym: "3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-{[(2S)-1-(methanesulfonyl)piperidin-2-yl]carbonyl}-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H25Cl2N3O5S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc2ccc3nc(ccc3c2)-c4c(Cl)cccc4Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1/f/h29,32H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:48591 is_a: CHEBI:35358 is_a: CHEBI:22278 is_a: CHEBI:36683 [Term] id: CHEBI:39627 name: 3-(\{[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl\}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine is_a: CHEBI:26151 is_a: CHEBI:48653 is_a: CHEBI:48100 is_a: CHEBI:22278 is_a: CHEBI:29347 [Term] id: CHEBI:46205 name: 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate is_a: CHEBI:35284 is_a: CHEBI:22278 is_a: CHEBI:48902 [Term] id: CHEBI:22475 name: amino acid amides is_a: CHEBI:25359 is_a: CHEBI:37622 [Term] id: CHEBI:42843 name: glycinamide alt_id: CHEBI:24369 alt_id: CHEBI:42837 synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycinamid" RELATED [ChEBI:] synonym: "glycine amide" RELATED [ChemIDplus:] synonym: "AMINOMETHYLAMIDE" RELATED [MSDchem:] synonym: "glycinamide" EXACT [MSDchem:] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "NCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] xref: Beilstein:635783 "Beilstein Registry Number" xref: ChemIDplus:598-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:598-41-4 "CAS Registry Number" xref: MSDchem:GM1 "MSDchem" is_a: CHEBI:22475 is_a: CHEBI:24373 [Term] id: CHEBI:6456 name: lidocaine synonym: "2-(Diethylamino)-2',6'-acetoxylidide" RELATED [ChemIDplus:] synonym: "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide" RELATED [ChemIDplus:] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Lidocaine" EXACT [KEGG DRUG:] synonym: "Xylocaine" RELATED [ChemIDplus:] synonym: "C14H22N2O" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:137-58-6 "CAS Registry Number" xref: Beilstein:2215784 "Beilstein Registry Number" xref: KEGG DRUG:D00358 "KEGG DRUG" relationship: has_functional_parent CHEBI:42843 is_a: CHEBI:36333 is_a: CHEBI:38070 is_a: CHEBI:29347 [Term] id: CHEBI:21236 name: L-arginine amide is_a: CHEBI:22475 is_a: CHEBI:22617 [Term] id: CHEBI:21243 name: L-asparagine amide is_a: CHEBI:22475 is_a: CHEBI:22654 [Term] id: CHEBI:21305 name: L-glutamic acid 1-amide is_a: CHEBI:22475 [Term] id: CHEBI:21309 name: L-glutamine amide is_a: CHEBI:22475 is_a: CHEBI:24317 [Term] id: CHEBI:43042 name: L-histidine amide alt_id: CHEBI:21325 alt_id: CHEBI:43036 is_a: CHEBI:22475 is_a: CHEBI:24599 [Term] id: CHEBI:21345 name: L-isoleucine amide is_a: CHEBI:22475 is_a: CHEBI:24899 [Term] id: CHEBI:21353 name: L-lysine amide is_a: CHEBI:22475 is_a: CHEBI:25095 [Term] id: CHEBI:21362 name: L-methionine amide is_a: CHEBI:22475 is_a: CHEBI:25230 [Term] id: CHEBI:21371 name: L-phenylalanine amide is_a: CHEBI:22475 is_a: CHEBI:25985 [Term] id: CHEBI:21374 name: L-prolinamide is_a: CHEBI:22475 is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:21389 name: L-serine amide is_a: CHEBI:22475 is_a: CHEBI:26649 [Term] id: CHEBI:21404 name: L-threonine amide is_a: CHEBI:22475 is_a: CHEBI:26987 [Term] id: CHEBI:16533 name: L-tryptophanamide alt_id: CHEBI:6311 alt_id: CHEBI:13180 alt_id: CHEBI:43813 alt_id: CHEBI:21408 synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-1H-indole-3-propionamide" RELATED [ChemIDplus:] synonym: "L-Tryptophanamide" EXACT [KEGG COMPOUND:] synonym: "L-tryptophanamide" EXACT [IntEnz:] synonym: "L-tryptophan amide" RELATED [ChEBI:] synonym: "C11H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1/f/h13H2" RELATED InChI [ChEBI:] xref: ChemIDplus:20696-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C00977 "KEGG COMPOUND" is_a: CHEBI:22475 is_a: CHEBI:27164 [Term] id: CHEBI:21412 name: L-tyrosine amide is_a: CHEBI:22475 is_a: CHEBI:27177 [Term] id: CHEBI:21418 name: L-valine amide is_a: CHEBI:22475 is_a: CHEBI:27267 [Term] id: CHEBI:28109 name: proline 2-naphthylamide alt_id: CHEBI:26275 alt_id: CHEBI:8457 is_a: CHEBI:22475 [Term] id: CHEBI:48601 name: carnitinamide chloride synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" RELATED [ChemIDplus:] synonym: "1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride" RELATED [ChemIDplus:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" RELATED [IUPAC:] synonym: "Bicarnesine" RELATED [ChemIDplus:] synonym: "C7H16ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:4163618 "Beilstein Registry Number" xref: ChemIDplus:461-05-2 "CAS Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:22475 is_a: CHEBI:24868 is_a: CHEBI:37622 [Term] id: CHEBI:48602 name: L-carnitinamide chloride synonym: "(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "R-carnitinamide hydrochloride" RELATED [ChEBI:] synonym: "C7H16N2O2.ClH" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:5779458 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48603 [Term] id: CHEBI:48603 name: D-carnitinamide chloride synonym: "(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "S-carnitinamide hydrochloride" RELATED [ChEBI:] synonym: "C7H16N2O2.ClH" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:5779459 "Beilstein Registry Number" xref: Patent:EP1852416 "Patent" is_a: CHEBI:48601 relationship: is_enantiomer_of CHEBI:48602 [Term] id: CHEBI:48604 name: carnitinamide synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/fC7H17N2O2/h8H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:4130616 "Beilstein Registry Number" is_a: CHEBI:22475 relationship: is_part_of CHEBI:48601 is_a: CHEBI:37622 [Term] id: CHEBI:43368 name: N(2)-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide is_a: CHEBI:48591 is_a: CHEBI:38188 is_a: CHEBI:24373 is_a: CHEBI:22475 is_a: CHEBI:35358 [Term] id: CHEBI:49010 name: aspartic 1-amide synonym: "3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminosuccinamic acid" RELATED [ChemIDplus:] synonym: "alpha-asparagine" RELATED [ChEBI:] synonym: "DL-alpha-asparagine" RELATED [ChemIDplus:] synonym: "DL-isoasparagine" RELATED [ChemIDplus:] synonym: "aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "aspartic acid 1-amide" RELATED [ChEBI:] synonym: "isoasparagine" RELATED [ChemIDplus:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1723519 "Beilstein Registry Number" xref: ChemIDplus:498-25-9 "CAS Registry Number" is_a: CHEBI:22661 is_a: CHEBI:22475 [Term] id: CHEBI:21248 name: L-aspartic 1-amide synonym: "(3S)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-asparagine" RELATED [ChEBI:] synonym: "L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1/f/h7H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1723521 "Beilstein Registry Number" is_a: CHEBI:49010 relationship: is_enantiomer_of CHEBI:49011 [Term] id: CHEBI:16316 name: N-hydroxy-L-aspartic 1-amide alt_id: CHEBI:21250 alt_id: CHEBI:6197 alt_id: CHEBI:13089 synonym: "(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-alpha-asparagine" RELATED [ChEBI:] synonym: "N-hydroxy-L-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-L-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "L-Aspartylhydroxamate" RELATED [KEGG COMPOUND:] synonym: "L-aspartylhydroxamate" RELATED [IntEnz:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)=O)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1/f/h6-7H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03124 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:21248 is_a: CHEBI:24650 [Term] id: CHEBI:49011 name: D-aspartic 1-amide synonym: "(3R)-3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alpha-asparagine" RELATED [ChEBI:] synonym: "D-aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "D-aspartic acid 1-amide" RELATED [ChEBI:] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1/f/h7H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1723520 "Beilstein Registry Number" is_a: CHEBI:49010 relationship: is_enantiomer_of CHEBI:21248 [Term] id: CHEBI:22617 name: arginine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:28116 name: 2-Oxoarginine alt_id: CHEBI:1249 alt_id: CHEBI:19740 is_a: CHEBI:22617 is_a: CHEBI:19732 [Term] id: CHEBI:22440 name: alpha-N-substituted L-arginines is_a: CHEBI:22617 [Term] id: CHEBI:48720 name: argatroban alt_id: CHEBI:184 alt_id: CHEBI:44028 is_a: CHEBI:35358 is_a: CHEBI:26148 is_a: CHEBI:22440 is_a: CHEBI:26513 [Term] id: CHEBI:24658 name: hydroxy-L-arginine synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22617 is_a: CHEBI:24662 [Term] id: CHEBI:47815 name: gamma-hydroxy-L-arginine alt_id: CHEBI:20388 alt_id: CHEBI:10568 synonym: "(2S)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Hydroxy-L-arginine" EXACT [KEGG COMPOUND:] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:61370-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C08284 "KEGG COMPOUND" is_a: CHEBI:47829 is_a: CHEBI:24658 [Term] id: CHEBI:47816 name: (4R)-4-hydroxy-L-arginine synonym: "(2S,4R)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid" RELATED [IUPAC:] synonym: "(4R)-4-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:1726796 "Beilstein Registry Number" is_a: CHEBI:47815 [Term] id: CHEBI:28538 name: N(omega)-hydroxy-L-arginine alt_id: CHEBI:21486 synonym: "N(omega)-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:53054-07-2 "CAS Registry Number" is_a: CHEBI:24658 [Term] id: CHEBI:43088 name: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine synonym: "N(5)-(N-hydroxycarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-OMEGA-HYDROXY-L-ARGININE" RELATED [MSDchem:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h8-11H" RELATED InChI [ChEBI:] xref: Beilstein:4311588 "Beilstein Registry Number" xref: MSDchem:HAR "MSDchem" is_a: CHEBI:28538 relationship: is_tautomer_of CHEBI:47819 is_a: CHEBI:47827 [Term] id: CHEBI:47819 name: N(5)-[amino(hydroxyimino)methyl]-L-ornithine synonym: "N(5)-[amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:4310566 "Beilstein Registry Number" is_a: CHEBI:28538 relationship: is_tautomer_of CHEBI:43088 is_a: CHEBI:47826 [Term] id: CHEBI:47821 name: N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2/b10-6+" RELATED InChI [ChEBI:] xref: Beilstein:8415700 "Beilstein Registry Number" is_a: CHEBI:47819 is_a: CHEBI:47825 [Term] id: CHEBI:47822 name: N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h9,11H,8H2/b10-6-" RELATED InChI [ChEBI:] is_a: CHEBI:47819 is_a: CHEBI:7101 [Term] id: CHEBI:47817 name: N(delta)-hydroxy-L-arginine synonym: "N(5)-(aminoiminomethyl)-N(5)-hydroxy-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-[amino(imino)methyl]-N(5)-hydroxy-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-hydroxy-L-arginine" RELATED [ChemIDplus:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCN(O)C(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1/f/h8,11H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:42599-90-6 "CAS Registry Number" xref: Beilstein:6713408 "Beilstein Registry Number" is_a: CHEBI:24658 [Term] id: CHEBI:25265 name: methyl-L-arginines is_a: CHEBI:22617 is_a: CHEBI:25269 [Term] id: CHEBI:20604 name: 5-methyl-L-arginine is_a: CHEBI:25265 [Term] id: CHEBI:21848 name: N5-methyl-L-arginine is_a: CHEBI:25265 [Term] id: CHEBI:17929 name: N(omega),N(omega)-dimethyl-L-arginine alt_id: CHEBI:12680 alt_id: CHEBI:41833 alt_id: CHEBI:21908 alt_id: CHEBI:7432 synonym: "(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(G1),N(G1)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(G),N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "N(G)-dimethylarginine" RELATED [ChemIDplus:] synonym: "guanidino-N,N-dimethylarginine" RELATED [ChemIDplus:] synonym: "NG,NG-DIMETHYL-L-ARGININE" RELATED [MSDchem:] synonym: "NG,NG-Dimethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C8H18N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1/f/h10-11,13H" RELATED InChI [ChEBI:] xref: Beilstein:2261521 "Beilstein Registry Number" xref: ChemIDplus:30315-93-6 "CAS Registry Number" xref: MSDchem:DA2 "MSDchem" xref: KEGG COMPOUND:C03626 "KEGG COMPOUND" is_a: CHEBI:25265 [Term] id: CHEBI:28229 name: N(omega)-methyl-L-arginine alt_id: CHEBI:25685 alt_id: CHEBI:7547 alt_id: CHEBI:21921 synonym: "(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "N(5)-(N-methylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(methylamidino)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-(metilamidino)-L-ornitina" RELATED [ChEBI:] synonym: "N(5)-[imino(methylamino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-methyl-L-arginine" EXACT [IntEnz:] synonym: "N(G)-monomethyl-L-arginine" RELATED [ChemIDplus:] synonym: "omega-N-methylarginine" RELATED [ChemIDplus:] synonym: "omega-N-monomethylarginine" RELATED [ChemIDplus:] synonym: "L-NMMA" RELATED [ChemIDplus:] synonym: "L-monomethylarginine" RELATED [ChemIDplus:] synonym: "acide (2S)-2-amino-5-(3-methylguanidino)pentanoique" RELATED [ChEBI:] synonym: "targinina" RELATED [ChEBI:] synonym: "targinine" RELATED [ChemIDplus:] synonym: "targininum" RELATED [ChEBI:] synonym: "tilarginina" RELATED INN [ChEBI:] synonym: "tilarginine" RELATED INN [ChemIDplus:] synonym: "tilargininum" RELATED INN [ChEBI:] synonym: "Ngamma-Monomethyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C7H16N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=N)NCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1/f/h9-12H" RELATED InChI [ChEBI:] xref: Beilstein:2262067 "Beilstein Registry Number" xref: KEGG COMPOUND:C03884 "KEGG COMPOUND" xref: ChemIDplus:17035-90-4 "CAS Registry Number" is_a: CHEBI:25265 [Term] id: CHEBI:25682 name: omega-N,omega-N'-dimethyl-L-arginine is_a: CHEBI:25265 [Term] id: CHEBI:25683 name: omega-N,omega-N-dimethyl-L-arginine is_a: CHEBI:25265 [Term] id: CHEBI:21645 name: N-acyl-L-arginines is_a: CHEBI:22617 is_a: CHEBI:21644 [Term] id: CHEBI:21681 name: N-benzoyl-D-arginines is_a: CHEBI:22617 [Term] id: CHEBI:16820 name: N-benzoyl-D-arginine alt_id: CHEBI:12489 alt_id: CHEBI:21679 alt_id: CHEBI:7250 synonym: "N(alpha)-benzoyl-D-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-D-arginine" EXACT [IntEnz:] synonym: "N-Benzoyl-D-arginine" EXACT [KEGG COMPOUND:] synonym: "C13H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@@H](NC(=O)C1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03001 "KEGG COMPOUND" is_a: CHEBI:21681 [Term] id: CHEBI:15766 name: N-benzoyl-D-arginine-4-nitroanilide alt_id: CHEBI:12490 alt_id: CHEBI:21680 alt_id: CHEBI:7251 synonym: "N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoyl-D-arginine-4-nitroanilide" EXACT [IntEnz:] synonym: "Bz-Arg-p-nitroanilide" RELATED [KEGG COMPOUND:] synonym: "N-Benzoyl-D-arginine-4-nitroanilide" EXACT [KEGG COMPOUND:] synonym: "C19H22N6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@@H](NC(=O)C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04303 "KEGG COMPOUND" is_a: CHEBI:21681 [Term] id: CHEBI:15427 name: N(2)-(2-carboxyethyl)-L-arginine alt_id: CHEBI:21808 alt_id: CHEBI:13064 alt_id: CHEBI:7363 synonym: "N(2)-(2-carboxyethyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-(2-carboxyethyl)arginine" RELATED [ChEBI:] synonym: "L-N2-(2-Carboxyethyl)arginine" RELATED [KEGG COMPOUND:] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06655 "KEGG COMPOUND" is_a: CHEBI:22617 [Term] id: CHEBI:17249 name: D-nopaline alt_id: CHEBI:21809 alt_id: CHEBI:12630 alt_id: CHEBI:4216 alt_id: CHEBI:7620 alt_id: CHEBI:7365 synonym: "(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid" RELATED [ChemIDplus:] synonym: "N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" RELATED [IUBMB:] synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" RELATED [IntEnz:] synonym: "D-Nopaline" EXACT [KEGG COMPOUND:] synonym: "N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)" RELATED [KEGG COMPOUND:] synonym: "Nopaline" RELATED [KEGG COMPOUND:] synonym: "N2-(D-1,3-Dicarboxypropyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "C11H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C01682 "KEGG COMPOUND" xref: KEGG COMPOUND:22350-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C08508 "KEGG COMPOUND" xref: KEGG COMPOUND:C04389 "KEGG COMPOUND" is_a: CHEBI:22617 [Term] id: CHEBI:15805 name: D-octopine alt_id: CHEBI:7366 alt_id: CHEBI:21810 alt_id: CHEBI:12631 synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" RELATED [IUBMB:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-octopine" EXACT [IUBMB:] synonym: "Arginine, N2-(1-carboxyethyl)-, L-" RELATED [KEGG COMPOUND:] synonym: "D-(+)-Octopine" RELATED [KEGG COMPOUND:] synonym: "D-Octopine" EXACT [KEGG COMPOUND:] synonym: "L-Arginine, N2-(1-carboxyethyl)-, (R)-" RELATED [KEGG COMPOUND:] synonym: "L-Arginine, N2-[(1R)-1-carboxyethyl]-" RELATED [KEGG COMPOUND:] synonym: "N2-(1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "N2-(D-1-Carboxyethyl)-L-arginine" RELATED [KEGG COMPOUND:] synonym: "Octopine" RELATED [KEGG COMPOUND:] synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" RELATED [IntEnz:] synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:34522-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C04137 "KEGG COMPOUND" is_a: CHEBI:22617 [Term] id: CHEBI:17705 name: N(2)-succinyl-L-arginine alt_id: CHEBI:7372 alt_id: CHEBI:21819 alt_id: CHEBI:12637 synonym: "(2S)-5-carbamimidamido-2-[(3-carboxypropanoyl)amino]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-(3-carboxypropanoyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha)-succinyl-L-arginine" RELATED [ChEBI:] synonym: "N2-Succinyl-L-arginine" RELATED [KEGG COMPOUND:] synonym: "N(2)-succinyl-L-arginine" EXACT [IntEnz:] synonym: "C10H18N4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6977334 "Beilstein Registry Number" xref: KEGG COMPOUND:C03296 "KEGG COMPOUND" is_a: CHEBI:22617 [Term] id: CHEBI:27960 name: Ngamma-Nitro-L-arginine alt_id: CHEBI:7548 alt_id: CHEBI:21922 is_a: CHEBI:22617 [Term] id: CHEBI:28224 name: Peptidyl-L-arginine alt_id: CHEBI:8010 alt_id: CHEBI:25911 is_a: CHEBI:22617 is_a: CHEBI:25914 [Term] id: CHEBI:18412 name: N(omega)-phospho-L-arginine alt_id: CHEBI:7066 alt_id: CHEBI:6187 alt_id: CHEBI:12612 alt_id: CHEBI:25686 alt_id: CHEBI:26052 synonym: "(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid" RELATED [ChEBI:] synonym: "N(5)-[imino(phosphonoamino)methyl]-L-ornithine" RELATED [ChEBI:] synonym: "N(omega)-phosphono-L-arginine" EXACT IUPAC_NAME [IUPAC:] synonym: "Phospho-L-arginine" RELATED [ChemIDplus:] synonym: "Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Arginine phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Arginine-NG-phosphoric acid" RELATED [KEGG COMPOUND:] synonym: "N(omega)-Phospho-L-arginine" EXACT [KEGG COMPOUND:] synonym: "N-Phospho-L-arginine" RELATED [KEGG COMPOUND:] synonym: "N5-[Imino(phosphonoamino)methyl]L-ornithine" RELATED [KEGG COMPOUND:] synonym: "Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "Phosphoarginine A" RELATED [KEGG COMPOUND:] synonym: "omega-N-Phosphoarginine" RELATED [KEGG COMPOUND:] synonym: "N-phospho-L-arginine" RELATED [IntEnz:] synonym: "alpha-amino-delta-phosphonoguanidinovaleric acid" RELATED [ChEBI:] synonym: "omega-N-phospho-L-arginine" RELATED [ChEBI:] synonym: "C6H15N4O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1/f/h8-11,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:1189-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C05945 "KEGG COMPOUND" xref: Beilstein:1729410 "Beilstein Registry Number" is_a: CHEBI:22617 is_a: CHEBI:26051 [Term] id: CHEBI:40764 name: 2-L-arginyl-1,3-benzothiazole-6-carboxylic acid is_a: CHEBI:37947 is_a: CHEBI:22617 is_a: CHEBI:25384 [Term] id: CHEBI:22654 name: asparagine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:21253 name: L-beta-methylthioasparagine is_a: CHEBI:22654 [Term] id: CHEBI:21286 name: L-erythro-beta-hydroxyasparagine is_a: CHEBI:22654 [Term] id: CHEBI:21753 name: N-methyl-L-asparagines is_a: CHEBI:22654 is_a: CHEBI:21752 [Term] id: CHEBI:42054 name: N4,N4-dimethyl-L-asparagine alt_id: CHEBI:21831 alt_id: CHEBI:42048 is_a: CHEBI:21753 [Term] id: CHEBI:44079 name: N4-methyl-L-asparagine alt_id: CHEBI:21838 alt_id: CHEBI:44077 is_a: CHEBI:21753 [Term] id: CHEBI:21837 name: N4-hydroxymethyl-L-asparagine is_a: CHEBI:22654 [Term] id: CHEBI:25915 name: peptidyl-asparagine is_a: CHEBI:22654 is_a: CHEBI:25914 [Term] id: CHEBI:41374 name: N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N(2)-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine is_a: CHEBI:35359 is_a: CHEBI:48589 is_a: CHEBI:22654 is_a: CHEBI:35358 [Term] id: CHEBI:22661 name: aspartic acid derivatives is_a: CHEBI:25359 [Term] id: CHEBI:15836 name: 4-phospho-L-aspartic acid alt_id: CHEBI:21246 alt_id: CHEBI:1925 alt_id: CHEBI:13062 alt_id: CHEBI:20472 synonym: "(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-beta-aspartyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-aspart-4-yl phosphate" RELATED [ChEBI:] synonym: "L-4-Aspartyl phosphate" RELATED [KEGG COMPOUND:] synonym: "L-4-aspartyl phosphate" RELATED [IntEnz:] synonym: "4-phospho-L-aspartic acid" EXACT [ChEBI:] synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03082 "KEGG COMPOUND" is_a: CHEBI:36951 is_a: CHEBI:22661 relationship: is_conjugate_acid_of CHEBI:30407 [Term] id: CHEBI:23276 name: cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester is_a: CHEBI:22661 [Term] id: CHEBI:24784 name: iminoaspartic acid is_a: CHEBI:22661 [Term] id: CHEBI:24820 name: indole-aspartic acid conjugates is_a: CHEBI:22661 is_a: CHEBI:24828 [Term] id: CHEBI:21482 name: N-(dioxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 [Term] id: CHEBI:21484 name: N-(indole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 [Term] id: CHEBI:21487 name: N-(oxindole-3-acetyl)-L-aspartic acid is_a: CHEBI:24820 is_a: CHEBI:38459 [Term] id: CHEBI:21251 name: L-beta-carboxyaspartic acid is_a: CHEBI:22661 is_a: CHEBI:27093 [Term] id: CHEBI:21254 name: L-beta-methylthioaspartic acid is_a: CHEBI:22661 [Term] id: CHEBI:16378 name: threo-3-methyl-L-aspartate(2-) alt_id: CHEBI:13066 alt_id: CHEBI:21399 synonym: "(2S,3S)-2-amino-3-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-methyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-methylaspartate" RELATED [IntEnz:] synonym: "C5H7NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]([C@H](N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1/fC5H7NO4/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:47980 is_a: CHEBI:22661 [Term] id: CHEBI:21654 name: N-acyl-aspartic acids is_a: CHEBI:22661 [Term] id: CHEBI:21633 name: N-acyl-D-aspartic acids is_a: CHEBI:21654 is_a: CHEBI:21631 [Term] id: CHEBI:21632 name: N-acyl-D-aspartates is_a: CHEBI:21633 [Term] id: CHEBI:21647 name: N-acyl-L-aspartic acids is_a: CHEBI:21654 is_a: CHEBI:21644 [Term] id: CHEBI:21646 name: N-acyl-L-aspartates is_a: CHEBI:21647 [Term] id: CHEBI:15859 name: N-carbamoyl-L-aspartic acid alt_id: CHEBI:7257 alt_id: CHEBI:21688 alt_id: CHEBI:12496 alt_id: CHEBI:44316 synonym: "N-(aminocarbonyl)-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-carbamoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-ureidosuccinic acid" RELATED [ChemIDplus:] synonym: "carbamyl-L-aspartic acid" RELATED [ChemIDplus:] synonym: "N-Carbamoyl-L-aspartate" RELATED [KEGG COMPOUND:] synonym: "N-carbamoyl-L-aspartic acid" EXACT [IntEnz:] synonym: "N-CARBAMOYL-L-ASPARTATE" RELATED [MSDchem:] synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13184-27-5 "CAS Registry Number" xref: Beilstein:1726860 "Beilstein Registry Number" xref: KEGG COMPOUND:C00438 "KEGG COMPOUND" xref: MSDchem:NCD "MSDchem" is_a: CHEBI:22661 is_a: CHEBI:21689 [Term] id: CHEBI:32814 name: N-carbamoyl-L-aspartate alt_id: CHEBI:12593 alt_id: CHEBI:21687 synonym: "N-carbamoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoyl-L-aspartate" EXACT [IntEnz:] synonym: "N-carbamoyl-L-aspartate" EXACT [ChEBI:] synonym: "C5H6N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)N[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:15859 [Term] id: CHEBI:25916 name: peptidyl-aspartate is_a: CHEBI:22661 is_a: CHEBI:25914 [Term] id: CHEBI:47980 name: threo-3-methyl-L-aspartic acid alt_id: CHEBI:6334 alt_id: CHEBI:39908 synonym: "threo-3-methyl-L-aspartic acid" EXACT [IntEnz:] synonym: "(2S,3S)-2-amino-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-methyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-3-Methylaspartate" RELATED [KEGG COMPOUND:] synonym: "2S,3S-3-METHYLASPARTIC ACID" RELATED [MSDchem:] synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]([C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1724461 "Beilstein Registry Number" xref: Beilstein:4664207 "Beilstein Registry Number" xref: KEGG COMPOUND:C03618 "KEGG COMPOUND" xref: MSDchem:3MD "MSDchem" is_a: CHEBI:22661 relationship: is_conjugate_acid_of CHEBI:16378 [Term] id: CHEBI:22823 name: beta-alanine derivatives is_a: CHEBI:25359 relationship: has_functional_parent CHEBI:16958 [Term] id: CHEBI:28825 name: beta-alanine betaine alt_id: CHEBI:10344 alt_id: CHEBI:22822 synonym: "3-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimethylalanine" RELATED [KEGG COMPOUND:] synonym: "beta-Alaninebetaine" RELATED [KEGG COMPOUND:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:6458-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C08263 "KEGG COMPOUND" is_a: CHEBI:22860 is_a: CHEBI:22823 [Term] id: CHEBI:18261 name: N-carbamoyl-beta-alanine alt_id: CHEBI:12495 alt_id: CHEBI:21690 alt_id: CHEBI:46352 alt_id: CHEBI:1671 synonym: "3-(carbamoylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(aminocarbonyl)amino]propanoic acid" RELATED [ChEBI:] synonym: "N-(aminocarbonyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "N-carbamoyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoyl-beta-alanine" EXACT [IntEnz:] synonym: "N-carbamoyl-beta-alanine" EXACT [ChEBI:] synonym: "N-(AMINOCARBONYL)-BETA-ALANINE" RELATED [MSDchem:] synonym: "3-Ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Ureidopropionate" RELATED [KEGG COMPOUND:] synonym: "N-Carbamoyl-beta-alanine" EXACT [KEGG COMPOUND:] synonym: "beta-Ureidopropionic acid" RELATED [KEGG COMPOUND:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:1705263 "Beilstein Registry Number" xref: Gmelin:675230 "Gmelin Registry Number" xref: ChemIDplus:462-88-4 "CAS Registry Number" xref: MSDchem:URP "MSDchem" xref: KEGG COMPOUND:C02642 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11892 is_a: CHEBI:22823 [Term] id: CHEBI:21694 name: N-carboxy-beta-alanine synonym: "3-(carboxyamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] is_a: CHEBI:22823 is_a: CHEBI:35692 [Term] id: CHEBI:43991 name: malonamic acid alt_id: CHEBI:32384 alt_id: CHEBI:43988 synonym: "3-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "malonamic acid" EXACT [ChemIDplus:] synonym: "C3H5NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2" RELATED InChI [ChEBI:] xref: Gmelin:1997201 "Gmelin Registry Number" xref: ChemIDplus:2345-56-4 "CAS Registry Number" xref: Beilstein:774046 "Beilstein Registry Number" xref: MSDchem:MLM "MSDchem" relationship: is_conjugate_acid_of CHEBI:49102 is_a: CHEBI:22823 [Term] id: CHEBI:49101 name: N-(3,4-dichlorophenyl)malonamic acid synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:17722-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C04205 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:43991 relationship: is_conjugate_acid_of CHEBI:17318 [Term] id: CHEBI:11892 name: N-carbamoyl-beta-alaninate synonym: "3-(carbamoylamino)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[(aminocarbonyl)amino]propanoate" RELATED [ChEBI:] synonym: "3-ureidopropanoate" RELATED [IntEnz:] synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1/fC4H7N2O3/h6H,5H2/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3663255 "Beilstein Registry Number" xref: Gmelin:675229 "Gmelin Registry Number" is_a: CHEBI:22823 relationship: is_conjugate_base_of CHEBI:18261 [Term] id: CHEBI:25848 name: pantothenic acids is_a: CHEBI:23357 is_a: CHEBI:27314 is_a: CHEBI:22823 [Term] id: CHEBI:25845 name: pantetheines is_a: CHEBI:25848 [Term] id: CHEBI:16753 name: pantetheine alt_id: CHEBI:7913 alt_id: CHEBI:14734 alt_id: CHEBI:25843 synonym: "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pantetheine" EXACT [KEGG COMPOUND:] synonym: "(R)-pantetheine" RELATED [IntEnz:] synonym: "C11H22N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:496-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C00831 "KEGG COMPOUND" is_a: CHEBI:25845 [Term] id: CHEBI:25847 name: pantothenates is_a: CHEBI:25848 [Term] id: CHEBI:29032 name: (R)-pantothenate alt_id: CHEBI:11008 alt_id: CHEBI:18700 synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)" RELATED [ChemIDplus:] synonym: "(R)-Pantothenate" EXACT [KEGG COMPOUND:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "pantothenate" RELATED [ChemIDplus:] synonym: "(R)-pantothenate" EXACT [IntEnz:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1/fC9H16NO5/h10H/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:20938-62-9 "CAS Registry Number" xref: Gmelin:775395 "Gmelin Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" is_a: CHEBI:16454 relationship: is_conjugate_base_of CHEBI:46905 is_a: CHEBI:25847 [Term] id: CHEBI:16454 name: pantothenate alt_id: CHEBI:14739 alt_id: CHEBI:25846 synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI:] synonym: "pantothenate" EXACT [IntEnz:] synonym: "C9H16NO5" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:25847 [Term] id: CHEBI:7916 name: pantothenic acid synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine" RELATED [ChEBI:] synonym: "Pantothenic acid" EXACT [KEGG COMPOUND:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1727062 "Beilstein Registry Number" xref: ChemIDplus:599-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" is_a: CHEBI:25848 [Term] id: CHEBI:46905 name: (R)-pantothenic acid alt_id: CHEBI:44679 alt_id: CHEBI:18701 synonym: "PANTOTHENOIC ACID" RELATED [MSDchem:] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus:] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus:] synonym: "D-pantothenic acid" RELATED [ChemIDplus:] synonym: "Pantothenic acid" RELATED [KEGG COMPOUND:] synonym: "chick antidermatitis factor" RELATED [ChemIDplus:] synonym: "vitamin B5" RELATED [ChemIDplus:] synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: MSDchem:PAU "MSDchem" xref: ChemIDplus:1727064 "Beilstein Registry Number" xref: ChemIDplus:79-83-4 "CAS Registry Number" xref: KEGG COMPOUND:79-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C00864 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29032 is_a: CHEBI:7916 [Term] id: CHEBI:46321 name: 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-\{[(2,4,6-triisopropylphenyl)sulfonyl]amino\}propyl]benzenecarboximidamide is_a: CHEBI:46917 is_a: CHEBI:35358 is_a: CHEBI:35359 is_a: CHEBI:22823 [Term] id: CHEBI:23024 name: carboxyamino acids is_a: CHEBI:25359 [Term] id: CHEBI:21299 name: L-gamma-carboxyglutamic acid is_a: CHEBI:23024 is_a: CHEBI:24315 is_a: CHEBI:27093 [Term] id: CHEBI:15727 name: carnosine alt_id: CHEBI:23040 alt_id: CHEBI:13948 alt_id: CHEBI:3428 synonym: "N(alpha)-(beta-alanyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "carnosine" EXACT [IntEnz:] synonym: "Carnosine" EXACT [KEGG COMPOUND:] synonym: "Nalpha-(beta-alanyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:305-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C00386 "KEGG COMPOUND" is_a: CHEBI:25359 [Term] id: CHEBI:23324 name: citrullines is_a: CHEBI:25359 [Term] id: CHEBI:17443 name: L-homocitrulline alt_id: CHEBI:6244 alt_id: CHEBI:13121 alt_id: CHEBI:21328 synonym: "(2S)-2-amino-6-(carbamoylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-carbamoyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(aminocarbonyl)-L-lysine" RELATED [ChemIDplus:] synonym: "L-Homocitrulline" EXACT [KEGG COMPOUND:] synonym: "L-homocitrulline" EXACT [IntEnz:] synonym: "C7H15N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1190-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C02427 "KEGG COMPOUND" is_a: CHEBI:23324 [Term] id: CHEBI:28512 name: N-Acyl-L-citrulline alt_id: CHEBI:7235 alt_id: CHEBI:21648 is_a: CHEBI:23324 is_a: CHEBI:21644 [Term] id: CHEBI:18211 name: citrulline alt_id: CHEBI:14002 alt_id: CHEBI:3730 synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(aminocarbonyl)-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "N(5)-(aminocarbonyl)ornithine" RELATED [ChEBI:] synonym: "N(5)-carbamoyl-DL-ornithine" RELATED [NIST Chemistry WebBook:] synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "dl-citrulline" RELATED [NIST Chemistry WebBook:] synonym: "DL-2-amino-5-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "Cit" RELATED [IUPAC:] synonym: "Citrullin" RELATED [ChEBI:] synonym: "citrulina" RELATED [ChEBI:] synonym: "citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "citrulline" EXACT [IntEnz:] synonym: "2-Amino-5-uredovaleric acid" RELATED [KEGG COMPOUND:] synonym: "Citrulline" EXACT [KEGG COMPOUND:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:1725417 "Beilstein Registry Number" xref: Beilstein:2328251 "Beilstein Registry Number" xref: ChemIDplus:627-77-0 "CAS Registry Number" xref: NIST Chemistry WebBook:627-77-0 "CAS Registry Number" xref: KEGG COMPOUND:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C00790 "KEGG COMPOUND" is_a: CHEBI:23324 [Term] id: CHEBI:16349 name: L-citrulline alt_id: CHEBI:41489 alt_id: CHEBI:21257 alt_id: CHEBI:13092 alt_id: CHEBI:6203 synonym: "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-(aminocarbonyl)-L-ornithine" RELATED [ChemIDplus:] synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(delta)-carbamylornithine" RELATED [ChemIDplus:] synonym: "alpha-amino-delta-ureidovaleric acid" RELATED [ChemIDplus:] synonym: "delta-ureidonorvaline" RELATED [ChemIDplus:] synonym: "L-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "Cit" RELATED [ChemIDplus:] synonym: "CITRULLINE" RELATED [MSDchem:] synonym: "L-citrulline" EXACT [IntEnz:] synonym: "2-Amino-5-ureidovaleric acid" RELATED [KEGG COMPOUND:] synonym: "L-Citrulline" EXACT [KEGG COMPOUND:] synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:1725416 "Beilstein Registry Number" xref: Beilstein:6055157 "Beilstein Registry Number" xref: Gmelin:774677 "Gmelin Registry Number" xref: MSDchem:CIR "MSDchem" xref: ChemIDplus:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:372-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C00327 "KEGG COMPOUND" is_a: CHEBI:18211 relationship: is_enantiomer_of CHEBI:49007 [Term] id: CHEBI:49002 name: N-acetyl-L-citrulline alt_id: CHEBI:49001 alt_id: CHEBI:44544 synonym: "(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-L-citrulline" EXACT [IntEnz:] synonym: "N(2)-acetyl-N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" RELATED [MSDchem:] synonym: "C8H15N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1/f/h10-11,13H,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15532 "KEGG COMPOUND" xref: MSDchem:OLN "MSDchem" is_a: CHEBI:49006 relationship: has_functional_parent CHEBI:16349 [Term] id: CHEBI:49006 name: N-acetylcitrulline synonym: "2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" RELATED [ChEBI:] synonym: "2-acetamido-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N3O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)NC(CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/f/h10-11,13H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:2215792 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18211 [Term] id: CHEBI:49007 name: D-citrulline synonym: "(2R)-2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-carbamoyl-D-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-citrulline" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13N3O3" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCCNC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1/f/h9-10H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:1725415 "Beilstein Registry Number" is_a: CHEBI:18211 relationship: is_enantiomer_of CHEBI:16349 [Term] id: CHEBI:23591 name: dehydroamino acids is_a: CHEBI:25359 [Term] id: CHEBI:18820 name: (Z)-dehydrobutyrine is_a: CHEBI:23591 is_a: CHEBI:26987 [Term] id: CHEBI:23596 name: dehydrotyrosine is_a: CHEBI:23591 is_a: CHEBI:27177 [Term] id: CHEBI:24315 name: glutamic acid derivatives is_a: CHEBI:25359 [Term] id: CHEBI:15336 name: agaritine alt_id: CHEBI:2510 alt_id: CHEBI:13746 alt_id: CHEBI:22272 synonym: "2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine" RELATED [ChEBI:] synonym: "L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)" RELATED [ChemIDplus:] synonym: "(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid" RELATED [ChEBI:] synonym: "Agaritine" EXACT [KEGG COMPOUND:] synonym: "agaritine" EXACT [IntEnz:] synonym: "C12H17N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1/f/h15,18H" RELATED InChI [ChEBI:] xref: ChemIDplus:2757-90-6 "CAS Registry Number" xref: ChemIDplus:757731 "Beilstein Registry Number" xref: KEGG COMPOUND:2757-90-6 "CAS Registry Number" xref: KEGG COMPOUND:C01550 "KEGG COMPOUND" is_a: CHEBI:25996 is_a: CHEBI:24315 [Term] id: CHEBI:19745 name: 2-oxoglutamic acid is_a: CHEBI:24315 is_a: CHEBI:19732 [Term] id: CHEBI:28904 name: Formylisoglutamate alt_id: CHEBI:5155 alt_id: CHEBI:24095 is_a: CHEBI:24315 [Term] id: CHEBI:24659 name: hydroxy-L-glutamic acids is_a: CHEBI:24315 [Term] id: CHEBI:32809 name: 3-hydroxy-L-glutamic acid alt_id: CHEBI:1529 alt_id: CHEBI:20054 synonym: "(2S)-2-amino-3-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-L-glutamic acid" EXACT [IntEnz:] synonym: "3-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C(O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:2502272 "Beilstein Registry Number" xref: KEGG COMPOUND:C03066 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32810 is_a: CHEBI:24659 [Term] id: CHEBI:48063 name: (R)-3-hydroxy-L-glutamic acid synonym: "(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "(3R)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4+/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725027 "Beilstein Registry Number" is_a: CHEBI:32809 [Term] id: CHEBI:48064 name: (S)-3-hydroxy-L-glutamic acid synonym: "(2S,3S)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" RELATED [IUPAC:] synonym: "(3S)-3-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@@H](O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725028 "Beilstein Registry Number" is_a: CHEBI:32809 [Term] id: CHEBI:32811 name: 4-hydroxy-L-glutamic acid alt_id: CHEBI:20390 alt_id: CHEBI:1851 synonym: "(2S)-2-amino-4-hydroxypentanedioic acid" RELATED [IUPAC:] synonym: "4-hydroxy-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-L-glutamic acid" EXACT [KEGG COMPOUND:] synonym: "C5H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1868867 "Beilstein Registry Number" xref: KEGG COMPOUND:C03079 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32812 is_a: CHEBI:24659 is_a: CHEBI:24662 [Term] id: CHEBI:28791 name: Isoglutamate alt_id: CHEBI:24896 alt_id: CHEBI:6018 is_a: CHEBI:24315 [Term] id: CHEBI:21285 name: L-erythro-4-hydroxyglutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:21306 name: L-glutamic acid 5-methyl ester is_a: CHEBI:24315 [Term] id: CHEBI:21342 name: L-isoglutamyl-polyglutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:25266 name: methyl-L-glutamic acids is_a: CHEBI:24315 is_a: CHEBI:25269 [Term] id: CHEBI:20440 name: 4-methyl-L-glutamic acid is_a: CHEBI:25266 [Term] id: CHEBI:20384 name: 4-hydroxy-4-methylglutamic acid is_a: CHEBI:20440 [Term] id: CHEBI:21658 name: N-acylglutamic acids is_a: CHEBI:24315 [Term] id: CHEBI:21650 name: N-acyl-L-glutamic acids is_a: CHEBI:21658 [Term] id: CHEBI:21649 name: N-acyl-L-glutamates is_a: CHEBI:21650 [Term] id: CHEBI:21745 name: N-long-chain-fatty-acyl-L-glutamic acids is_a: CHEBI:21650 [Term] id: CHEBI:21744 name: N-long-chain-fatty-acyl-L-glutamates is_a: CHEBI:21745 [Term] id: CHEBI:21671 name: N-amidino-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:21672 [Term] id: CHEBI:21693 name: N-carbamyl-L-glutamic acid is_a: CHEBI:24315 [Term] id: CHEBI:48309 name: N-formyl-L-glutamic acid alt_id: CHEBI:21711 alt_id: CHEBI:7278 synonym: "(2S)-2-(formylamino)pentanedioic acid" RELATED [IUPAC:] synonym: "(2S)-2-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formyl-L-glutamic acid" EXACT [ChemIDplus:] synonym: "N-Formyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7,9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1681-96-5 "CAS Registry Number" xref: Beilstein:1725403 "Beilstein Registry Number" xref: KEGG COMPOUND:C01045 "KEGG COMPOUND" is_a: CHEBI:24315 is_a: CHEBI:21715 relationship: is_conjugate_acid_of CHEBI:17684 [Term] id: CHEBI:48957 name: N(2)-succinyl-L-glutamic acid alt_id: CHEBI:21821 alt_id: CHEBI:7373 synonym: "(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "N-(3-carboxy-1-oxopropyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-(3-carboxypropanoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C9H13NO7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1/f/h10,12,14,16H" RELATED InChI [ChEBI:] xref: Beilstein:1715224 "Beilstein Registry Number" xref: ChemIDplus:33981-72-5 "CAS Registry Number" xref: KEGG COMPOUND:C05931 "KEGG COMPOUND" is_a: CHEBI:24315 [Term] id: CHEBI:25918 name: peptidyl-glutamate is_a: CHEBI:24315 is_a: CHEBI:25914 [Term] id: CHEBI:16401 name: alpha-N-peptidyl-L-glutamate alt_id: CHEBI:10315 alt_id: CHEBI:12292 alt_id: CHEBI:22437 is_a: CHEBI:25918 [Term] id: CHEBI:26920 name: tetrahydropteroyltri-L-glutamates is_a: CHEBI:24315 relationship: has_functional_parent CHEBI:38794 [Term] id: CHEBI:17614 name: 5-methyltetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:2099 alt_id: CHEBI:20613 alt_id: CHEBI:12147 synonym: "N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methyltetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "5-methyltetrahydropteroyltri-L-glutamic acid" EXACT [IntEnz:] synonym: "C30H39N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1/f/h33-36,38,42,46,48,50H,31H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04489 "KEGG COMPOUND" is_a: CHEBI:26920 [Term] id: CHEBI:17420 name: tetrahydropteroyltri-L-glutamic acid alt_id: CHEBI:9489 alt_id: CHEBI:26919 alt_id: CHEBI:15224 synonym: "N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydropteroyltri-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "tetrahydropteroyltri-L-glutamic acid" EXACT [IntEnz:] synonym: "C29H37N9O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1/f/h32,34-36,38,41,45,47,49H,30H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04144 "KEGG COMPOUND" is_a: CHEBI:26920 [Term] id: CHEBI:46068 name: N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid synonym: "4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE" RELATED [MSDchem:] synonym: "C17H20N2O9S" RELATED FORMULA [MSDchem:] synonym: "OC(=O)CC[C@H](NC(=O)c1ccc(cc1)S(=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1/f/h18,20,23,25H" RELATED InChI [ChEBI:] xref: MSDchem:TP3 "MSDchem" is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:24315 is_a: CHEBI:46766 is_a: CHEBI:46701 [Term] id: CHEBI:48029 name: 4-methyleneglutamic acid synonym: "2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylene-DL-glutamic acid" RELATED [ChemIDplus:] synonym: "4-methyleneglutamic acid" EXACT [IUPAC:] synonym: "4-methylideneglutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-methylene glutamic acid" RELATED [ChemIDplus:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "NC(CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724836 "Beilstein Registry Number" xref: Beilstein:1812478 "Beilstein Registry Number" xref: ChemIDplus:7150-74-5 "CAS Registry Number" is_a: CHEBI:24315 [Term] id: CHEBI:48031 name: 4-methylene-L-glutamic acid alt_id: CHEBI:1899 alt_id: CHEBI:20445 synonym: "(2S)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylene-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "4-methylene-L-glutamic acid" EXACT [IntEnz:] synonym: "4-methylidene-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00651 "KEGG COMPOUND" xref: ChemIDplus:16804-57-2 "CAS Registry Number" xref: Beilstein:1724834 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:48032 is_a: CHEBI:48029 relationship: is_conjugate_acid_of CHEBI:17299 [Term] id: CHEBI:48032 name: 4-methylene-D-glutamic acid synonym: "(2R)-2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylidene-D-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724835 "Beilstein Registry Number" is_a: CHEBI:48029 relationship: is_enantiomer_of CHEBI:48031 [Term] id: CHEBI:7274 name: N-formimidoyl-L-glutamic acid synonym: "(2S)-2-(methanimidamido)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methanimidoyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Formimidoyl-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "N-Formimino-L-glutamate" RELATED [KEGG COMPOUND:] synonym: "C6H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7-9,11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00439 "KEGG COMPOUND" is_a: CHEBI:24315 is_a: CHEBI:21706 relationship: is_conjugate_acid_of CHEBI:18327 [Term] id: CHEBI:43746 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:24315 is_a: CHEBI:38670 [Term] id: CHEBI:41816 name: N-[(4-\{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:42273 name: 5-deazafolic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:40087 name: N-[(5-\{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}thiophen-2-yl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:26961 is_a: CHEBI:24315 [Term] id: CHEBI:44035 name: N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:46910 is_a: CHEBI:24315 [Term] id: CHEBI:43010 name: N-(\{4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:38670 is_a: CHEBI:24315 [Term] id: CHEBI:43585 name: N-(\{4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-glutamic acid is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:24315 [Term] id: CHEBI:43564 name: N-[(4-\{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38338 is_a: CHEBI:38340 is_a: CHEBI:24315 is_a: CHEBI:48536 is_a: CHEBI:47857 [Term] id: CHEBI:43643 name: N-[(4-\{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid is_a: CHEBI:38932 is_a: CHEBI:24315 [Term] id: CHEBI:28036 name: N-4-hydroxyphenylacetylglutamic acid alt_id: CHEBI:1877 alt_id: CHEBI:20422 synonym: "4-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "N-[(4-hydroxyphenyl)acetyl]glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxyphenylacetylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C13H15NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/f/h14,17,19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05595 "KEGG COMPOUND" is_a: CHEBI:24315 [Term] id: CHEBI:24317 name: L-glutamine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:16747 name: 4-methylene-L-glutamine alt_id: CHEBI:12027 alt_id: CHEBI:20446 alt_id: CHEBI:1900 synonym: "(2S)-2-amino-4-carbamoylpent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylidene-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methylene-L-glutamine" EXACT [IntEnz:] synonym: "4-Methylene-L-glutamine" EXACT [KEGG COMPOUND:] synonym: "C6H10N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=C)C(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1/f/h10H,8H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01109 "KEGG COMPOUND" is_a: CHEBI:24317 [Term] id: CHEBI:25267 name: methyl-L-glutamines is_a: CHEBI:24317 is_a: CHEBI:25269 [Term] id: CHEBI:43949 name: 2-methyl-L-glutamine alt_id: CHEBI:19685 alt_id: CHEBI:43946 is_a: CHEBI:25267 [Term] id: CHEBI:21651 name: N-acyl-L-glutamines is_a: CHEBI:24317 is_a: CHEBI:21644 [Term] id: CHEBI:21844 name: N5-alkylglutamines is_a: CHEBI:24317 [Term] id: CHEBI:17394 name: N(5)-ethyl-L-glutamine alt_id: CHEBI:21845 alt_id: CHEBI:12651 alt_id: CHEBI:7397 synonym: "(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-ethyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-ethyl-L-glutamine" EXACT [IntEnz:] synonym: "N5-Ethyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01047 "KEGG COMPOUND" is_a: CHEBI:21844 [Term] id: CHEBI:17592 name: N(5)-methyl-L-glutamine alt_id: CHEBI:21849 alt_id: CHEBI:43917 alt_id: CHEBI:7399 alt_id: CHEBI:12653 synonym: "(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-methyl-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(delta)-methylglutamine" RELATED [ChEBI:] synonym: "N-methylglutamine" RELATED [ChEBI:] synonym: "gamma-methylglutamine" RELATED [ChEBI:] synonym: "N5-METHYLGLUTAMINE" RELATED [MSDchem:] synonym: "N5-Methyl-L-glutamine" RELATED [KEGG COMPOUND:] synonym: "N(5)-methyl-L-glutamine" EXACT [IntEnz:] synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: MSDchem:MEQ "MSDchem" xref: KEGG COMPOUND:C03153 "KEGG COMPOUND" is_a: CHEBI:21844 is_a: CHEBI:21760 [Term] id: CHEBI:25919 name: peptidyl-glutamines is_a: CHEBI:24317 is_a: CHEBI:25914 [Term] id: CHEBI:16376 name: alpha-N-peptidyl-L-glutamine alt_id: CHEBI:10316 alt_id: CHEBI:12293 alt_id: CHEBI:22438 is_a: CHEBI:25919 [Term] id: CHEBI:26908 name: tetrahydrofolyl glutamates is_a: CHEBI:24317 is_a: CHEBI:37445 [Term] id: CHEBI:20503 name: 5,10-methylenetetrahydrofolylpolyglutamate is_a: CHEBI:26908 [Term] id: CHEBI:27650 name: tetrahydrofolyl-Glu2 alt_id: CHEBI:26909 alt_id: CHEBI:9483 is_a: CHEBI:26908 [Term] id: CHEBI:28624 name: tetrahydrofolyl-(Glu)n alt_id: CHEBI:26910 alt_id: CHEBI:9484 synonym: "N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-glutamyl)glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THF-polyglutamate" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolyl-[Glu](n)" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolyl-[Glu](n+1)" RELATED [KEGG COMPOUND:] synonym: "C24H30N8O9(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(NC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/f/h27,29-30,32,34,38,40H,25H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03541 "KEGG COMPOUND" is_a: CHEBI:26908 [Term] id: CHEBI:19111 name: 10-formyltetrahydrofolyl glutamates is_a: CHEBI:26908 [Term] id: CHEBI:27862 name: 10-formyltetrahydrofolyl-L-glutamate alt_id: CHEBI:19110 alt_id: CHEBI:699 is_a: CHEBI:19111 [Term] id: CHEBI:28010 name: 10-formyltetrahydrofolylpolyglutamate alt_id: CHEBI:19112 alt_id: CHEBI:700 is_a: CHEBI:19111 [Term] id: CHEBI:25982 name: phenylacetylglutamines is_a: CHEBI:24317 [Term] id: CHEBI:24373 name: glycine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:17750 name: glycine betaine alt_id: CHEBI:13895 alt_id: CHEBI:22858 alt_id: CHEBI:3073 alt_id: CHEBI:15264 alt_id: CHEBI:27128 alt_id: CHEBI:24370 synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "(trimethylammoniumyl)acetate" RELATED [IUPAC:] synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N-trimethylammonioacetate" RELATED [IUPAC:] synonym: "abromine" RELATED [ChemIDplus:] synonym: "trimethylglycocoll" RELATED [ChemIDplus:] synonym: "betaine" RELATED [IntEnz:] synonym: "Betaine" RELATED [KEGG COMPOUND:] synonym: "Glycine betaine" EXACT [KEGG COMPOUND:] synonym: "Trimethylaminoacetate" RELATED [KEGG COMPOUND:] synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:107-43-7 "CAS Registry Number" xref: NIST Chemistry WebBook:107-43-7 "CAS Registry Number" xref: Gmelin:26434 "Gmelin Registry Number" xref: Beilstein:3537113 "Beilstein Registry Number" xref: KEGG COMPOUND:107-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C00719 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:41139 is_a: CHEBI:22860 is_a: CHEBI:24373 [Term] id: CHEBI:27447 name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester alt_id: CHEBI:432 alt_id: CHEBI:18765 is_a: CHEBI:24373 [Term] id: CHEBI:28389 name: (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine alt_id: CHEBI:434 alt_id: CHEBI:18766 is_a: CHEBI:24373 [Term] id: CHEBI:19663 name: 2-imino-glutaminyl-5-imidazolinone glycine is_a: CHEBI:24373 is_a: CHEBI:23240 [Term] id: CHEBI:27631 name: 5-Hydroxyindoleacetylglycine alt_id: CHEBI:2072 alt_id: CHEBI:20586 is_a: CHEBI:24373 [Term] id: CHEBI:28449 name: alpha-(Methylenecyclopropyl)glycine alt_id: CHEBI:22367 alt_id: CHEBI:10205 is_a: CHEBI:24373 [Term] id: CHEBI:20892 name: D-4-dihydroxyphenylglycine is_a: CHEBI:24373 [Term] id: CHEBI:21021 name: D-glucuronyl-N-glycine is_a: CHEBI:24373 [Term] id: CHEBI:24372 name: glycine cholesterol esters is_a: CHEBI:24373 [Term] id: CHEBI:24371 name: glycine cholesterol ester is_a: CHEBI:24372 [Term] id: CHEBI:25920 name: peptidyl-glycine cholesteryl ester is_a: CHEBI:24372 is_a: CHEBI:25921 [Term] id: CHEBI:24374 name: glycine oxazolecarboxylic acid is_a: CHEBI:24373 [Term] id: CHEBI:24375 name: glycine thiazolecarboxylic acid is_a: CHEBI:24373 is_a: CHEBI:48652 [Term] id: CHEBI:16344 name: guanidinoacetic acid alt_id: CHEBI:24440 alt_id: CHEBI:14369 alt_id: CHEBI:5560 synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carbamimidoyl)glycine" RELATED [ChEBI:] synonym: "Glycocyamine" RELATED [ChemIDplus:] synonym: "N-amidinoglycine" RELATED [ChEBI:] synonym: "Glycocyamine" RELATED [KEGG COMPOUND:] synonym: "Guanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "Guanidinoacetic acid" EXACT [KEGG COMPOUND:] synonym: "Guanidoacetic acid" RELATED [KEGG COMPOUND:] synonym: "N-Amidinoglycine" RELATED [KEGG COMPOUND:] synonym: "C3H7N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)" RELATED InChI [ChEBI:] xref: ChemIDplus:352-97-6 "CAS Registry Number" xref: KEGG COMPOUND:352-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C00581 "KEGG COMPOUND" is_a: CHEBI:24373 is_a: CHEBI:21672 [Term] id: CHEBI:24439 name: guanidinoacetates is_a: CHEBI:16344 [Term] id: CHEBI:16034 name: phosphoguanidinoacetic acid alt_id: CHEBI:8149 alt_id: CHEBI:26058 alt_id: CHEBI:14815 synonym: "(N'-phosphonocarbamimidamido)acetic acid" RELATED [ChEBI:] synonym: "(N'-phosphonoguanidino)acetic acid" RELATED [ChEBI:] synonym: "N-[imino(phosphonoamino)methyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Guanidinoacetate phosphate" RELATED [KEGG COMPOUND:] synonym: "Phosphoguanidinoacetate" RELATED [KEGG COMPOUND:] synonym: "phosphoguanidoacetate" RELATED [ChEBI:] synonym: "C3H8N3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03166 "KEGG COMPOUND" is_a: CHEBI:17102 is_a: CHEBI:24439 [Term] id: CHEBI:24438 name: guanidinoacetate is_a: CHEBI:24439 [Term] id: CHEBI:18089 name: N-benzoylglycine alt_id: CHEBI:24595 alt_id: CHEBI:5725 alt_id: CHEBI:14400 alt_id: CHEBI:12492 synonym: "N-benzoylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-benzoylglycine" EXACT [ChEBI:] synonym: "Benzoylaminoacetic acid" RELATED [KEGG COMPOUND:] synonym: "Hippurate" RELATED [KEGG COMPOUND:] synonym: "Hippuric acid" RELATED [KEGG COMPOUND:] synonym: "N-Benzoylglycine" EXACT [KEGG COMPOUND:] synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:495-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C01586 "KEGG COMPOUND" is_a: CHEBI:24373 [Term] id: CHEBI:24594 name: hippurate is_a: CHEBI:18089 [Term] id: CHEBI:24786 name: iminodiacetic acid is_a: CHEBI:24373 [Term] id: CHEBI:24785 name: iminodiacetate is_a: CHEBI:24786 [Term] id: CHEBI:16180 name: N-acylglycine alt_id: CHEBI:7238 alt_id: CHEBI:12484 alt_id: CHEBI:21660 is_a: CHEBI:24373 is_a: CHEBI:21653 [Term] id: CHEBI:16532 name: N-benzyloxycarbonylglycine alt_id: CHEBI:12493 alt_id: CHEBI:21683 alt_id: CHEBI:7253 synonym: "(Cbz)gly" RELATED [ChemIDplus:] synonym: "N-(benzyloxycarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzyloxycarbonylglycine" RELATED [ChemIDplus:] synonym: "Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "Carbobenzoxyl glycine" RELATED [ChemIDplus:] synonym: "Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "N-Carbobenzoxyglycine" RELATED [ChemIDplus:] synonym: "N-Carbobenzyloxyglycine" RELATED [ChemIDplus:] synonym: "N-Carboxyglycine N-benzyl ester" RELATED [ChemIDplus:] synonym: "Z-Gly" RELATED [ChemIDplus:] synonym: "N-benzyloxycarbonylglycine" EXACT [IntEnz:] synonym: "N-Benzyloxycarbonylglycine" EXACT [KEGG COMPOUND:] synonym: "N-CBZ-glycine" RELATED [KEGG COMPOUND:] synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)OCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)" RELATED InChI [ChEBI:] xref: ChemIDplus:1138-80-3 "CAS Registry Number" xref: KEGG COMPOUND:1138-80-3 "CAS Registry Number" xref: KEGG COMPOUND:C03710 "KEGG COMPOUND" is_a: CHEBI:24373 [Term] id: CHEBI:17691 name: N-feruloylglycine alt_id: CHEBI:12499 alt_id: CHEBI:21700 alt_id: CHEBI:7271 synonym: "N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-feruloylglycine" EXACT [IntEnz:] synonym: "N-Feruloylglycine" EXACT [KEGG COMPOUND:] synonym: "C12H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(\\C=C\\C(=O)NCC(O)=O)=CC=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02564 "KEGG COMPOUND" is_a: CHEBI:24373 [Term] id: CHEBI:18415 name: N-formimidoylglycine alt_id: CHEBI:21707 alt_id: CHEBI:7275 alt_id: CHEBI:12596 synonym: "N-(iminomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Formiminoglycine" RELATED [ChemIDplus:] synonym: "Glycine, N-(iminomethyl)-" RELATED [ChemIDplus:] synonym: "[(iminomethyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "N-Formimidoylglycine" EXACT [KEGG COMPOUND:] synonym: "N-Formiminoglycine" RELATED [KEGG COMPOUND:] synonym: "N-formimidoylglycine" EXACT [IntEnz:] synonym: "C3H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:2140-03-6 "CAS Registry Number" xref: KEGG COMPOUND:C02718 "KEGG COMPOUND" is_a: CHEBI:24373 is_a: CHEBI:21706 [Term] id: CHEBI:21717 name: N-formylglycine is_a: CHEBI:24373 is_a: CHEBI:21715 [Term] id: CHEBI:21766 name: N-methylglycines is_a: CHEBI:24373 [Term] id: CHEBI:17724 name: N,N-dimethylglycine alt_id: CHEBI:14173 alt_id: CHEBI:21455 alt_id: CHEBI:41993 alt_id: CHEBI:12426 alt_id: CHEBI:7077 synonym: "(dimethylamino)acetic acid" RELATED [IUPAC:] synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethylglycine" EXACT [IntEnz:] synonym: "N,N-DIMETHYLGLYCINE" EXACT [MSDchem:] synonym: "Dimethylglycine" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethylglycine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1118-68-9 "CAS Registry Number" xref: Gmelin:82215 "Gmelin Registry Number" xref: MSDchem:DMG "MSDchem" xref: KEGG COMPOUND:1118-68-9 "CAS Registry Number" xref: KEGG COMPOUND:C01026 "KEGG COMPOUND" is_a: CHEBI:21766 [Term] id: CHEBI:15737 name: N-carbamoylsarcosine alt_id: CHEBI:7259 alt_id: CHEBI:21692 alt_id: CHEBI:12498 synonym: "[carbamoyl(methyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Carbamoylsarcosine" EXACT [KEGG COMPOUND:] synonym: "N-carbamoylsarcosine" EXACT [IntEnz:] synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CC(O)=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01043 "KEGG COMPOUND" is_a: CHEBI:21766 [Term] id: CHEBI:15611 name: sarcosine alt_id: CHEBI:12609 alt_id: CHEBI:21765 alt_id: CHEBI:10876 alt_id: CHEBI:9029 alt_id: CHEBI:15065 alt_id: CHEBI:45531 synonym: "(methylamino)acetic acid" RELATED [ChemIDplus:] synonym: "(methylamino)ethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "N-methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sar" RELATED [IUPAC:] synonym: "methylaminoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "sarcosine" EXACT IUPAC_NAME [IUPAC:] synonym: "sarcosinic acid" RELATED [ChemIDplus:] synonym: "N-Methylglycine" RELATED [KEGG COMPOUND:] synonym: "Sarcosine" EXACT [KEGG COMPOUND:] synonym: "sarcosine" EXACT [IntEnz:] synonym: "SARCOSINE" EXACT [MSDchem:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-97-1 "CAS Registry Number" xref: ChemIDplus:1699442 "Beilstein Registry Number" xref: Gmelin:2018 "Gmelin Registry Number" xref: NIST Chemistry WebBook:107-97-1 "CAS Registry Number" xref: UM-BBD:c0135 "UM-BBD compID" xref: KEGG COMPOUND:107-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C00213 "KEGG COMPOUND" xref: MSDchem:SAR_LFOH "MSDchem" relationship: is_conjugate_acid_of CHEBI:46915 relationship: is_conjugate_base_of CHEBI:46842 is_a: CHEBI:21766 is_a: CHEBI:21760 [Term] id: CHEBI:21777 name: N-myristoyl-glycine is_a: CHEBI:24373 is_a: CHEBI:21776 [Term] id: CHEBI:25921 name: peptidyl-glycines is_a: CHEBI:24373 is_a: CHEBI:25914 [Term] id: CHEBI:16614 name: peptidyl(2-hydroxyglycine) alt_id: CHEBI:8008 alt_id: CHEBI:14763 alt_id: CHEBI:25908 is_a: CHEBI:25921 [Term] id: CHEBI:25909 name: peptidyl-1-thioglycine is_a: CHEBI:25921 is_a: CHEBI:26965 [Term] id: CHEBI:27480 name: Phenylacetylglycine alt_id: CHEBI:8088 alt_id: CHEBI:25983 is_a: CHEBI:24373 [Term] id: CHEBI:28595 name: 4-Hydroxyphenylacetylglycine alt_id: CHEBI:1878 alt_id: CHEBI:20423 is_a: CHEBI:27480 [Term] id: CHEBI:26965 name: thioglycines is_a: CHEBI:24373 [Term] id: CHEBI:16282 name: 2-ureidoglycine alt_id: CHEBI:27222 alt_id: CHEBI:15294 alt_id: CHEBI:9890 synonym: "2-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "amino(carbamoylamino)acetic acid" RELATED [IUPAC:] synonym: "ureidoglycine" RELATED [IntEnz:] synonym: "Ureidoglycine" RELATED [KEGG COMPOUND:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02091 "KEGG COMPOUND" is_a: CHEBI:47857 is_a: CHEBI:24373 [Term] id: CHEBI:41139 name: N,N,N-trimethylglycinium alt_id: CHEBI:12531 alt_id: CHEBI:41134 synonym: "N,N,N-trimethylglycine" RELATED [IntEnz:] synonym: "carboxy-N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIMETHYL GLYCINE" RELATED [MSDchem:] synonym: "C5H12NO2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/fC5H12NO2/h7H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1758492 "Beilstein Registry Number" xref: Gmelin:324712 "Gmelin Registry Number" xref: MSDchem:BET "MSDchem" is_a: CHEBI:24373 relationship: is_conjugate_acid_of CHEBI:17750 [Term] id: CHEBI:27744 name: glyphosate alt_id: CHEBI:43013 alt_id: CHEBI:5510 alt_id: CHEBI:24423 synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Glyphosate" EXACT [KEGG COMPOUND:] synonym: "C3H8NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:1071-83-6 "CAS Registry Number" xref: Beilstein:2045054 "Beilstein Registry Number" xref: Gmelin:279222 "Gmelin Registry Number" xref: MSDchem:GPJ "MSDchem" xref: KEGG COMPOUND:1071-83-6 "CAS Registry Number" xref: KEGG COMPOUND:C01705 "KEGG COMPOUND" xref: ChEBI:c0134 "UM-BBD compID" is_a: CHEBI:44976 is_a: CHEBI:24373 is_a: CHEBI:20569 is_a: CHEBI:24527 [Term] id: CHEBI:42556 name: 2-[4-(\{(S)-1-[((S)-2-\{[(RS)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl\}pyrrolidin-1-yl)carbonyl]-2-methylpropyl\}aminocarbonyl)benzoylamino]acetic acid is_a: CHEBI:37143 is_a: CHEBI:22702 is_a: CHEBI:24373 is_a: CHEBI:46766 [Term] id: CHEBI:22050 name: S-glycyl-L-cysteine synonym: "NCC(=O)SC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1/f/h9H" RELATED InChI [ChEBI:] is_a: CHEBI:24373 [Term] id: CHEBI:43966 name: [((1R)-2-\{(2S)-2-[(\{4-[(Z)-amino(imino)methyl]benzyl\}amino)carbonyl]azetidin-1-yl\}-1-cyclohexyl-2-oxoethyl)amino]acetic acid is_a: CHEBI:35359 is_a: CHEBI:46959 is_a: CHEBI:24373 [Term] id: CHEBI:39834 name: (2R)-[(4-carbamimidoylphenyl)amino]\{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl\}acetic acid is_a: CHEBI:37143 is_a: CHEBI:24373 is_a: CHEBI:47814 is_a: CHEBI:35359 [Term] id: CHEBI:46276 name: 3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)thiophene-2-carboxylic acid is_a: CHEBI:38337 is_a: CHEBI:24373 is_a: CHEBI:48436 [Term] id: CHEBI:46142 name: 2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)benzoic acid is_a: CHEBI:24373 is_a: CHEBI:38337 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:41561 name: N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine is_a: CHEBI:24373 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:46063 name: N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine is_a: CHEBI:24373 relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:42007 name: D-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine is_a: CHEBI:46910 is_a: CHEBI:24373 [Term] id: CHEBI:16228 name: 2,2-dialkylglycines alt_id: CHEBI:19288 alt_id: CHEBI:11405 alt_id: CHEBI:859 synonym: "2,2-dialkylglycine" RELATED [IntEnz:] synonym: "2,2-Dialkylglycine" RELATED [KEGG COMPOUND:] synonym: "C2H3NO2R2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC([*])([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02623 "KEGG COMPOUND" is_a: CHEBI:24373 [Term] id: CHEBI:24470 name: haloamino acids is_a: CHEBI:25359 [Term] id: CHEBI:22930 name: bromoamino acids is_a: CHEBI:24470 is_a: CHEBI:37158 [Term] id: CHEBI:19422 name: 2-L-bromohistidine is_a: CHEBI:22930 is_a: CHEBI:24599 [Term] id: CHEBI:28335 name: 3,5-dibromo-L-tyrosine alt_id: CHEBI:1398 alt_id: CHEBI:49561 alt_id: CHEBI:19900 synonym: "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-dibromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dibromo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5 DIBROMOTYROSINE" RELATED [MSDchem:] synonym: "C9H9Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1128683 "Gmelin Registry Number" xref: Beilstein:2944471 "Beilstein Registry Number" xref: ChemIDplus:300-38-9 "CAS Registry Number" xref: KEGG COMPOUND:300-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C03224 "KEGG COMPOUND" xref: MSDchem:DBY "MSDchem" is_a: CHEBI:22930 is_a: CHEBI:27177 [Term] id: CHEBI:22933 name: bromophenylalanines is_a: CHEBI:22930 is_a: CHEBI:25985 [Term] id: CHEBI:21188 name: L-2'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:21208 name: L-3'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:21212 name: L-4'-bromophenylalanine is_a: CHEBI:22933 [Term] id: CHEBI:21215 name: L-6'-bromotryptophan is_a: CHEBI:22930 is_a: CHEBI:27164 [Term] id: CHEBI:23129 name: chloroamino acids is_a: CHEBI:24470 is_a: CHEBI:36683 [Term] id: CHEBI:28016 name: 3,5-Dichloro-L-tyrosine alt_id: CHEBI:1400 alt_id: CHEBI:19903 is_a: CHEBI:23129 is_a: CHEBI:27177 [Term] id: CHEBI:24068 name: fluoroamino acids is_a: CHEBI:24470 is_a: CHEBI:37143 [Term] id: CHEBI:24862 name: iodoamino acids is_a: CHEBI:24470 is_a: CHEBI:37142 [Term] id: CHEBI:24865 name: iodotyrosines is_a: CHEBI:24862 is_a: CHEBI:27177 [Term] id: CHEBI:23796 name: diiodotyrosines is_a: CHEBI:24865 [Term] id: CHEBI:15768 name: 3,5-diiodo-L-tyrosine alt_id: CHEBI:11710 alt_id: CHEBI:19909 alt_id: CHEBI:46196 alt_id: CHEBI:1405 synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-diiodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-3,5-diiodotyrosine" RELATED [ChemIDplus:] synonym: "DIT" RELATED [ChemIDplus:] synonym: "3,5-DIIODOTYROSINE" RELATED [MSDchem:] synonym: "3,5-Diiodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3,5-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "L-Diiodotyrosine" RELATED [KEGG COMPOUND:] synonym: "C9H9I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Gmelin:1128682 "Gmelin Registry Number" xref: Beilstein:2218691 "Beilstein Registry Number" xref: ChemIDplus:300-39-0 "CAS Registry Number" xref: MSDchem:TYI "MSDchem" xref: KEGG COMPOUND:300-39-0 "CAS Registry Number" xref: KEGG COMPOUND:66-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01060 "KEGG COMPOUND" is_a: CHEBI:23796 [Term] id: CHEBI:25400 name: monoiodotyrosine is_a: CHEBI:24865 [Term] id: CHEBI:27847 name: 3-iodo-L-tyrosine alt_id: CHEBI:1562 alt_id: CHEBI:20089 alt_id: CHEBI:43609 synonym: "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-iodo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Iodo-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "3-IODO-TYROSINE" RELATED [MSDchem:] synonym: "C9H10INO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:2110934 "Gmelin Registry Number" xref: Beilstein:2941266 "Beilstein Registry Number" xref: ChemIDplus:70-78-0 "CAS Registry Number" xref: KEGG COMPOUND:70-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C02515 "KEGG COMPOUND" xref: MSDchem:IYR "MSDchem" is_a: CHEBI:25400 [Term] id: CHEBI:24485 name: heme-amino acids is_a: CHEBI:25359 is_a: CHEBI:30413 [Term] id: CHEBI:24481 name: heme P460-bis-L-cysteine-L-lysine is_a: CHEBI:24485 is_a: CHEBI:25095 [Term] id: CHEBI:24482 name: heme P460-bis-L-cysteine-L-tyrosine is_a: CHEBI:24485 is_a: CHEBI:27177 [Term] id: CHEBI:24487 name: heme-cysteines is_a: CHEBI:24485 [Term] id: CHEBI:24486 name: heme-bis-L-cysteine is_a: CHEBI:24487 [Term] id: CHEBI:24483 name: heme-L-cysteine is_a: CHEBI:24487 [Term] id: CHEBI:24484 name: heme-L-histidine is_a: CHEBI:24485 is_a: CHEBI:24599 [Term] id: CHEBI:24599 name: histidine derivatives is_a: CHEBI:25359 is_a: CHEBI:24780 [Term] id: CHEBI:18613 name: (8alpha-FAD)-L-histidine is_a: CHEBI:24599 [Term] id: CHEBI:19225 name: 2'-(S-L-cysteinyl)-L-histidine is_a: CHEBI:24599 [Term] id: CHEBI:17144 name: 2-(3-amino-3-carboxypropyl)-L-histidine alt_id: CHEBI:19410 alt_id: CHEBI:966 alt_id: CHEBI:11464 synonym: "2-(3-amino-3-carboxypropyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" RELATED [ChEBI:] synonym: "2-(3-Carboxy-3-aminopropyl)-L-histidine" RELATED [KEGG COMPOUND:] synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" RELATED [IntEnz:] synonym: "C10H16N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04441 "KEGG COMPOUND" is_a: CHEBI:24599 [Term] id: CHEBI:16475 name: 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine alt_id: CHEBI:19430 alt_id: CHEBI:11492 alt_id: CHEBI:1281 synonym: "1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [ChEBI:] synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [IntEnz:] synonym: "2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [KEGG COMPOUND:] synonym: "C11H19N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1/fC11H19N4O4/h13-14,16,18H/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04692 "KEGG COMPOUND" is_a: CHEBI:24599 [Term] id: CHEBI:15949 name: diphthamide alt_id: CHEBI:23840 alt_id: CHEBI:14181 alt_id: CHEBI:4643 synonym: "(2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine" RELATED [ChemIDplus:] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "diphthamide" EXACT [IntEnz:] synonym: "Diphthamide" EXACT [KEGG COMPOUND:] synonym: "C13H24N5O3" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1/fC13H24N5O3/h16,20H,15H2/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:75645-22-6 "CAS Registry Number" xref: KEGG COMPOUND:C01803 "KEGG COMPOUND" is_a: CHEBI:24599 [Term] id: CHEBI:16692 name: diphthamide residue alt_id: CHEBI:14757 alt_id: CHEBI:7994 alt_id: CHEBI:41889 synonym: "2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine" RELATED [RESID:] synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "peptide diphthamide" RELATED [IntEnz:] synonym: "Peptide diphthamide" RELATED [KEGG COMPOUND:] synonym: "{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM" RELATED [MSDchem:] synonym: "C13H22N5O2" RELATED FORMULA [ChEBI:] xref: RESID:AA0040 "RESID" xref: KEGG COMPOUND:C02872 "KEGG COMPOUND" xref: MSDchem:DDE "MSDchem" relationship: is_substituent_group_from CHEBI:15949 [Term] id: CHEBI:18054 name: diphthine alt_id: CHEBI:4644 alt_id: CHEBI:23841 alt_id: CHEBI:14182 synonym: "(1R)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine" RELATED [ChEBI:] synonym: "Diphthine" EXACT [KEGG COMPOUND:] synonym: "diphthine" EXACT [IntEnz:] synonym: "C13H23N4O4" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10+/m0/s1/fC13H23N4O4/h15,18,20H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:75645-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C01573 "KEGG COMPOUND" is_a: CHEBI:24599 [Term] id: CHEBI:48230 name: diphthine residue synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidyl" RELATED [ChEBI:] synonym: "C13H21N4O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18054 [Term] id: CHEBI:25308 name: methylhistidines is_a: CHEBI:24599 is_a: CHEBI:25269 [Term] id: CHEBI:19854 name: 3'-methyl-L-histidine is_a: CHEBI:25308 [Term] id: CHEBI:27596 name: N(pai)-Methyl-L-histidine alt_id: CHEBI:7067 alt_id: CHEBI:21445 is_a: CHEBI:25308 is_a: CHEBI:21760 [Term] id: CHEBI:21911 name: Nalpha-methylhistidines is_a: CHEBI:25308 is_a: CHEBI:21760 [Term] id: CHEBI:18846 name: 1'-methyl-L-histidine is_a: CHEBI:21911 [Term] id: CHEBI:15781 name: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine alt_id: CHEBI:7460 alt_id: CHEBI:12673 alt_id: CHEBI:21909 synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" RELATED [ChemIDplus:] synonym: "Hercynine" RELATED [KEGG COMPOUND:] synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine" EXACT [IntEnz:] synonym: "C9H15N3O2" RELATED FORMULA [ChemIDplus:] synonym: "C[N+](C)(C)[C@@H](CC1=CNC=N1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:534-30-5 "CAS Registry Number" xref: KEGG COMPOUND:534-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C05575 "KEGG COMPOUND" is_a: CHEBI:21911 [Term] id: CHEBI:16029 name: N(alpha),N(alpha)-dimethyl-L-histidine alt_id: CHEBI:12674 alt_id: CHEBI:7461 alt_id: CHEBI:21910 synonym: "(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha),N(alpha)-dimethyl-L-histidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(alpha),N(alpha)-dimethyl-L-histidine" EXACT [IntEnz:] synonym: "Nalpha,Nalpha-Dimethyl-L-histidine" RELATED [KEGG COMPOUND:] synonym: "C8H13N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)[C@@H](CC1=CNC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04259 "KEGG COMPOUND" is_a: CHEBI:21911 [Term] id: CHEBI:27813 name: N-Aminoacyl-L-histidine alt_id: CHEBI:7247 alt_id: CHEBI:21673 is_a: CHEBI:24599 is_a: CHEBI:21674 [Term] id: CHEBI:25922 name: peptidyl-histidine is_a: CHEBI:24599 is_a: CHEBI:25914 [Term] id: CHEBI:26048 name: phospho-L-histidines is_a: CHEBI:24599 is_a: CHEBI:26051 [Term] id: CHEBI:18847 name: 1'-phospho-L-histidine is_a: CHEBI:26048 [Term] id: CHEBI:19855 name: 3'-phospho-L-histidine is_a: CHEBI:26048 [Term] id: CHEBI:19837 name: 3-(N(tele)-L-histidino)-L-tyrosine residue synonym: "N[C@@H](Cc1ccc(O)c(c1)-n2cnc(C[C@H](N)C(O)=O)c2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N4O5/c16-10(14(21)22)3-8-1-2-13(20)12(4-8)19-6-9(18-7-19)5-11(17)15(23)24/h1-2,4,6-7,10-11,20H,3,5,16-17H2,(H,21,22)(H,23,24)/t10-,11-/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] is_a: CHEBI:24599 [Term] id: CHEBI:43126 name: N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine is_a: CHEBI:24599 is_a: CHEBI:47017 is_a: CHEBI:47023 [Term] id: CHEBI:24606 name: homoarginines is_a: CHEBI:25359 [Term] id: CHEBI:27429 name: (+)-gamma-Hydroxy-L-homoarginine alt_id: CHEBI:18449 alt_id: CHEBI:58 is_a: CHEBI:24606 [Term] id: CHEBI:27747 name: Homoarginine alt_id: CHEBI:24605 alt_id: CHEBI:5749 is_a: CHEBI:24606 [Term] id: CHEBI:28050 name: Homocarnosine alt_id: CHEBI:24607 alt_id: CHEBI:5750 is_a: CHEBI:25359 [Term] id: CHEBI:24610 name: homocysteines is_a: CHEBI:25359 [Term] id: CHEBI:23505 name: cystathionines is_a: CHEBI:24610 [Term] id: CHEBI:26630 name: selenocystathionines is_a: CHEBI:23505 is_a: CHEBI:26636 [Term] id: CHEBI:27760 name: L-Selenocystathionine alt_id: CHEBI:6297 alt_id: CHEBI:21384 is_a: CHEBI:26630 [Term] id: CHEBI:17755 name: cystathionine alt_id: CHEBI:4048 alt_id: CHEBI:14059 synonym: "2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-amino-2-carboxyethyl)homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "DL-Allocystathionine" RELATED [ChemIDplus:] synonym: "DL-Cystathionine" RELATED [ChemIDplus:] synonym: "Cystathionine" EXACT [KEGG COMPOUND:] synonym: "cystathionine" EXACT [IntEnz:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCSCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] xref: ChemIDplus:535-34-2 "CAS Registry Number" xref: KEGG COMPOUND:535-34-2 "CAS Registry Number" xref: KEGG COMPOUND:C00542 "KEGG COMPOUND" is_a: CHEBI:23505 [Term] id: CHEBI:17482 name: L-cystathionine alt_id: CHEBI:13093 alt_id: CHEBI:21259 alt_id: CHEBI:6205 synonym: "(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cystathionine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(+)-Cystathionine" RELATED [ChemIDplus:] synonym: "S-(beta-amino-beta-carboxyethyl)homocysteine" RELATED [ChEBI:] synonym: "L-Cystathionine" EXACT [KEGG COMPOUND:] synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C02291 "KEGG COMPOUND" is_a: CHEBI:17755 [Term] id: CHEBI:17588 name: L-homocysteine alt_id: CHEBI:21329 alt_id: CHEBI:13122 alt_id: CHEBI:6245 alt_id: CHEBI:43117 synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-amino-4-mercaptobutyric acid" RELATED [ChEBI:] synonym: "L-homocysteine" EXACT [ChEBI:] synonym: "L-homocysteine" EXACT [IntEnz:] synonym: "L-2-Amino-4-mercaptobutyric acid" RELATED [KEGG COMPOUND:] synonym: "L-Homocysteine" EXACT [KEGG COMPOUND:] synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6027-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C00155 "KEGG COMPOUND" is_a: CHEBI:24610 [Term] id: CHEBI:16680 name: S-adenosyl-L-homocysteine alt_id: CHEBI:12759 alt_id: CHEBI:22034 alt_id: CHEBI:45495 alt_id: CHEBI:12741 alt_id: CHEBI:12761 alt_id: CHEBI:8945 synonym: "S-(5'-adenosyl)-L-homocysteine" RELATED [ChEBI:] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" RELATED [IUPAC:] synonym: "AdoHcy" RELATED [ChEBI:] synonym: "S-adenosyl-L-homocysteine" EXACT [IntEnz:] synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [MSDchem:] synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG COMPOUND:] synonym: "S-Adenosylhomocysteine" RELATED [KEGG COMPOUND:] synonym: "C14H20N6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:692100 "Gmelin Registry Number" xref: ChemIDplus:979-92-0 "CAS Registry Number" xref: Beilstein:99188 "Beilstein Registry Number" xref: MSDchem:SAH "MSDchem" xref: KEGG COMPOUND:979-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C00021 "KEGG COMPOUND" is_a: CHEBI:24610 [Term] id: CHEBI:28714 name: S-butyl-DL-homocysteine (S,R)-sulfoximine alt_id: CHEBI:8953 alt_id: CHEBI:22039 is_a: CHEBI:38084 is_a: CHEBI:24610 [Term] id: CHEBI:17010 name: S-inosyl-L-homocysteine alt_id: CHEBI:12747 alt_id: CHEBI:22053 alt_id: CHEBI:8961 is_a: CHEBI:24610 [Term] id: CHEBI:26636 name: selenohomocysteines is_a: CHEBI:24610 is_a: CHEBI:26629 [Term] id: CHEBI:24612 name: homocystines is_a: CHEBI:25359 [Term] id: CHEBI:17485 name: homocystine alt_id: CHEBI:14409 alt_id: CHEBI:5752 alt_id: CHEBI:24611 synonym: "4,4'-disulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "homocystine" EXACT [IntEnz:] synonym: "4,4'-Dithiobis(2-aminobutyric acid)" RELATED [KEGG COMPOUND:] synonym: "Homocystine" EXACT [KEGG COMPOUND:] synonym: "4,4'-dithiobis(2-aminobutyric acid)" RELATED [ChEBI:] synonym: "C8H16N2O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCSSCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:462-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C01817 "KEGG COMPOUND" is_a: CHEBI:24612 [Term] id: CHEBI:27461 name: Selenohomocystine alt_id: CHEBI:26637 alt_id: CHEBI:9097 is_a: CHEBI:24612 is_a: CHEBI:26629 [Term] id: CHEBI:24619 name: homoserine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:27876 name: O-Oxalylhomoserine alt_id: CHEBI:7688 alt_id: CHEBI:21961 is_a: CHEBI:24619 [Term] id: CHEBI:21976 name: O-succinylhomoserines is_a: CHEBI:24619 [Term] id: CHEBI:16160 name: O-succinyl-L-homoserine alt_id: CHEBI:12699 alt_id: CHEBI:7704 alt_id: CHEBI:12723 alt_id: CHEBI:21975 synonym: "(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Succinyl-L-homoserine" EXACT [KEGG COMPOUND:] synonym: "O-succinyl-L-homoserine" EXACT [ChEBI:] synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1492-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C01118 "KEGG COMPOUND" is_a: CHEBI:21976 [Term] id: CHEBI:24662 name: hydroxy-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:28330 name: 4-Hydroxy-L-threonine alt_id: CHEBI:1853 alt_id: CHEBI:20393 is_a: CHEBI:24662 is_a: CHEBI:26987 [Term] id: CHEBI:24661 name: hydroxy-L-lysines is_a: CHEBI:24662 is_a: CHEBI:25095 [Term] id: CHEBI:20391 name: 4-hydroxy-L-lysine is_a: CHEBI:24661 [Term] id: CHEBI:18040 name: erythro-5-hydroxy-L-lysine alt_id: CHEBI:12132 alt_id: CHEBI:20576 alt_id: CHEBI:8441 alt_id: CHEBI:14890 synonym: "(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,5R)-5-hydroxylysine" RELATED [ChEBI:] synonym: "L-normal-5-hydroxylysine" RELATED [ChEBI:] synonym: "erythro-5-Hydroxy-L-lysine" EXACT [ChemIDplus:] synonym: "5-hydroxy-L-lysine" RELATED [IntEnz:] synonym: "5-hydroxy-L-lysine" RELATED [ChEBI:] synonym: "alpha,epsilon-diamino-delta-hydroxycaproic acid" RELATED [ChEBI:] synonym: "5-Hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxylysine" RELATED [KEGG COMPOUND:] synonym: "Procollagen 5-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "Procollagen L-erythro-5-hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "procollagen 5-hydroxy-L-lysine" RELATED [IntEnz:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H](O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1190-94-9 "CAS Registry Number" xref: KEGG COMPOUND:1190-94-9 "CAS Registry Number" xref: KEGG COMPOUND:C01211 "KEGG COMPOUND" is_a: CHEBI:24661 [Term] id: CHEBI:16570 name: N(6)-hydroxy-L-lysine alt_id: CHEBI:12670 alt_id: CHEBI:7416 alt_id: CHEBI:21886 synonym: "(2S)-2-amino-6-(hydroxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-hydroxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-hydroxy-L-lysine" EXACT [IntEnz:] synonym: "N6-Hydroxy-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1706600 "Beilstein Registry Number" xref: KEGG COMPOUND:C01028 "KEGG COMPOUND" is_a: CHEBI:24661 is_a: CHEBI:21738 [Term] id: CHEBI:24734 name: hydroxyphenylalanines is_a: CHEBI:24662 is_a: CHEBI:25985 [Term] id: CHEBI:19820 name: 3',4',5'-trihydroxy-L-phenylalanine is_a: CHEBI:24734 [Term] id: CHEBI:49168 name: dopa synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "(+-)-dopa" RELATED [ChemIDplus:] synonym: "(R,S)-dopa" RELATED [ChemIDplus:] synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3',4'-dihydroxyphenylalanine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-DL-tyrosine" RELATED [ChemIDplus:] synonym: "3-hydroxytyrosine" RELATED [IUPAC:] synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" RELATED [NIST Chemistry WebBook:] synonym: "DL-3,4-dopa" RELATED [ChemIDplus:] synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "DL-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "DL-dioxyphenylalanine" RELATED [ChemIDplus:] synonym: "dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "NC(Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1462084 "Beilstein Registry Number" xref: Gmelin:51382 "Gmelin Registry Number" xref: ChemIDplus:63-84-3 "CAS Registry Number" xref: NIST Chemistry WebBook:63-84-3 "CAS Registry Number" is_a: CHEBI:24734 [Term] id: CHEBI:15765 name: L-dopa alt_id: CHEBI:13098 alt_id: CHEBI:1377 alt_id: CHEBI:49933 alt_id: CHEBI:11693 alt_id: CHEBI:41871 alt_id: CHEBI:19825 synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "(-)-dopa" RELATED [ChemIDplus:] synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" RELATED [NIST Chemistry WebBook:] synonym: "beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST Chemistry WebBook:] synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "Dopar" RELATED BRAND_NAME [KEGG DRUG:] synonym: "L-DOPA" EXACT [NIST Chemistry WebBook:] synonym: "levodopa" RELATED INN [KEGG DRUG:] synonym: "levodopum" RELATED INN [ChemIDplus:] synonym: "3,4-Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-L-tyrosine" RELATED [KEGG COMPOUND:] synonym: "Dihydroxy-L-phenylalanine" RELATED [KEGG COMPOUND:] synonym: "L-Dopa" EXACT [KEGG COMPOUND:] synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" RELATED [KEGG COMPOUND:] synonym: "3,4-DIHYDROXYPHENYLALANINE" RELATED [MSDchem:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2215169 "Beilstein Registry Number" xref: Gmelin:365846 "Gmelin Registry Number" xref: ChemIDplus:59-92-7 "CAS Registry Number" xref: NIST Chemistry WebBook:59-92-7 "CAS Registry Number" xref: Beilstein:6060047 "Beilstein Registry Number" xref: DrugBank:DB01235 "DrugBank" xref: COMe:MOL000169 "COMe" xref: KEGG COMPOUND:59-92-7 "CAS Registry Number" xref: KEGG COMPOUND:C00355 "KEGG COMPOUND" xref: MSDchem:DAH_LFOH "MSDchem" xref: KEGG DRUG:D00059 "KEGG DRUG" is_a: CHEBI:49168 relationship: is_enantiomer_of CHEBI:49169 [Term] id: CHEBI:49163 name: 6-fluoro-L-dopa synonym: "(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-fluoro-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "2-fluoro-5-hydroxytyrosine" RELATED [ChemIDplus:] synonym: "3,4-dihydroxy-6-fluorophenylalanine" RELATED [ChemIDplus:] synonym: "6-fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "6-fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "6-fluoro-dopa" RELATED [ChemIDplus:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:4693040 "Beilstein Registry Number" xref: ChemIDplus:75290-51-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15765 [Term] id: CHEBI:49166 name: 6-((18)F)fluoro-L-dopa synonym: "(2S)-2-amino-3-[2-((18)F)fluoro-4,5-dihydroxyphenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "((18)F)FDOPA" RELATED [ChemIDplus:] synonym: "2-((18)F)fluoro-5-hydroxy-L-tyrosine" RELATED [ChEBI:] synonym: "2-(fluoro-(18)F)-5-hydroxy-L-tyrosine" RELATED [ChemIDplus:] synonym: "3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine" RELATED [ChemIDplus:] synonym: "6-((18)F)fluoro-3,4-dihydroxy-L-phenylalanine" RELATED [ChEBI:] synonym: "6-((18)F)fluoro-L-DOPA" EXACT [ChemIDplus:] synonym: "6-((18)F)fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "L-6-((18)F)fluoro-DOPA" RELATED [ChemIDplus:] synonym: "fluorine-18-fluoro-L-DOPA" RELATED [ChemIDplus:] synonym: "fluorodopa ((18)F)" RELATED [ChemIDplus:] synonym: "fluorodopa F18" RELATED INN [ChemIDplus:] synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:7254224 "Beilstein Registry Number" xref: ChemIDplus:92812-82-3 "CAS Registry Number" is_a: CHEBI:49163 is_a: CHEBI:49127 [Term] id: CHEBI:49169 name: D-dopa synonym: "(+)-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-D-phenylalanine" RELATED [ChemIDplus:] synonym: "3-hydroxy-D-tyrosine" RELATED [ChemIDplus:] synonym: "D-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus:] synonym: "D-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus:] synonym: "D-dopa" EXACT IUPAC_NAME [IUPAC:] synonym: "dopa D-form" RELATED [ChemIDplus:] synonym: "C9H11NO4" RELATED FORMULA [ChEBI:] synonym: "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Gmelin:1862048 "Gmelin Registry Number" xref: Beilstein:2417637 "Beilstein Registry Number" xref: ChemIDplus:5796-17-8 "CAS Registry Number" is_a: CHEBI:49168 relationship: is_enantiomer_of CHEBI:15765 [Term] id: CHEBI:20725 name: 6-hydroxydopa synonym: "NC(Cc1cc(O)c(O)cc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:49168 [Term] id: CHEBI:24741 name: hydroxyprolines is_a: CHEBI:24662 is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46773 [Term] id: CHEBI:20056 name: 3-hydroxy-L-proline is_a: CHEBI:24741 [Term] id: CHEBI:16889 name: trans-3-hydroxy-L-proline alt_id: CHEBI:27067 alt_id: CHEBI:27055 alt_id: CHEBI:10730 alt_id: CHEBI:12868 synonym: "(3S)-3-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-L-3-hydroxyproline" RELATED [IntEnz:] synonym: "trans-L-3-hydroxyproline" RELATED [ChEBI:] synonym: "(2S,3R)-3-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "3-trans-hydroxy-L-proline" RELATED [ChEBI:] synonym: "L-threo-3-hydroxyproline" RELATED [ChEBI:] synonym: "trans-3-hydroxy-L-proline" EXACT [ChEBI:] synonym: "trans-L-3-Hydroxyproline" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CCN[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05147 "KEGG COMPOUND" is_a: CHEBI:20056 is_a: CHEBI:20056 [Term] id: CHEBI:20392 name: 4-hydroxyproline is_a: CHEBI:24741 [Term] id: CHEBI:16231 name: cis-4-hydroxy-D-proline alt_id: CHEBI:12797 alt_id: CHEBI:23300 alt_id: CHEBI:10479 synonym: "(4R)-4-hydroxy-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4-hydroxy-D-proline" EXACT [IntEnz:] synonym: "cis-4-hydroxy-D-proline" EXACT [ChEBI:] synonym: "cis-4-Hydroxy-D-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CN[C@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2584-71-6 "CAS Registry Number" xref: KEGG COMPOUND:C03440 "KEGG COMPOUND" is_a: CHEBI:20392 [Term] id: CHEBI:28397 name: cis-4-hydroxy-L-proline alt_id: CHEBI:10480 alt_id: CHEBI:23301 is_a: CHEBI:20392 [Term] id: CHEBI:27992 name: trans-4-hydroxy-D-proline alt_id: CHEBI:27059 alt_id: CHEBI:10713 is_a: CHEBI:20392 [Term] id: CHEBI:18095 name: trans-4-hydroxy-L-proline alt_id: CHEBI:27060 alt_id: CHEBI:10714 alt_id: CHEBI:12864 synonym: "(4R)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4-hydroxy-L-proline" EXACT [IntEnz:] synonym: "Hydroxyproline" RELATED [ChemIDplus:] synonym: "Hypro" RELATED [ChemIDplus:] synonym: "L-4-Hydroxyproline" RELATED [ChemIDplus:] synonym: "Oxaceprol" RELATED [ChemIDplus:] synonym: "(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid" RELATED [ChEBI:] synonym: "L-threo-4-hydroxyproline" RELATED [ChEBI:] synonym: "trans-4-hydroxy-L-proline" EXACT [ChEBI:] synonym: "trans-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CN[C@@H](C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:51-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C01157 "KEGG COMPOUND" is_a: CHEBI:20392 [Term] id: CHEBI:23791 name: dihydroxyprolines is_a: CHEBI:24741 [Term] id: CHEBI:21738 name: N-hydroxy-amino acids is_a: CHEBI:24662 [Term] id: CHEBI:28089 name: N-hydroxy-L-tyrosine alt_id: CHEBI:7297 alt_id: CHEBI:12602 alt_id: CHEBI:21737 alt_id: CHEBI:12512 synonym: "N-hydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "N-hydroxy-L-tyrosine" EXACT [IntEnz:] synonym: "(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ON[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:64448-49-3 "CAS Registry Number" xref: KEGG COMPOUND:C03004 "KEGG COMPOUND" is_a: CHEBI:21738 is_a: CHEBI:27177 [Term] id: CHEBI:47823 name: N(omega)-hydroxyarginine synonym: "N(omega)-hydroxyarginine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:21738 is_a: CHEBI:47830 [Term] id: CHEBI:47826 name: N(5)-[amino(hydroxyimino)methyl]ornithine synonym: "N(5)-[amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(N)=NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2" RELATED InChI [ChEBI:] is_a: CHEBI:47823 relationship: is_tautomer_of CHEBI:47827 [Term] id: CHEBI:7101 name: N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine synonym: "N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(omega)-Hydroxyarginine" RELATED [KEGG COMPOUND:] synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CCCN\\C(N)=N/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2/b10-6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05933 "KEGG COMPOUND" is_a: CHEBI:47826 [Term] id: CHEBI:47825 name: N(5)-[(E)-amino(hydroxyimino)methyl]ornithine synonym: "N(5)-[(E)-amino(hydroxyimino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCN\\C(N)=N\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h9,11H,8H2/b10-6+" RELATED InChI [ChEBI:] xref: Beilstein:8689356 "Beilstein Registry Number" is_a: CHEBI:47826 [Term] id: CHEBI:47827 name: N(5)-[(hydroxyamino)(imino)methyl]ornithine synonym: "N(5)-(N-hydroxycarbamimidoyl)ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5)-[(hydroxyamino)(imino)methyl]ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(CCCNC(=N)NO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h8-11H" RELATED InChI [ChEBI:] is_a: CHEBI:47823 relationship: is_tautomer_of CHEBI:47826 [Term] id: CHEBI:28171 name: 5-hydroxytryptophan alt_id: CHEBI:2081 alt_id: CHEBI:20595 synonym: "(+-)-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-DL-tryptophan" RELATED [ChemIDplus:] synonym: "5-hydroxytryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytryptophan DL-form" RELATED [ChemIDplus:] synonym: "DL-5-HTP" RELATED [ChemIDplus:] synonym: "DL-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "5-HTP" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxytryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:114-03-4 "CAS Registry Number" xref: Beilstein:88199 "Beilstein Registry Number" xref: KEGG COMPOUND:56-69-9 "CAS Registry Number" xref: KEGG COMPOUND:C01017 "KEGG COMPOUND" xref: ChemIDplus:56-69-9 "CAS Registry Number" is_a: CHEBI:27164 is_a: CHEBI:24662 is_a: CHEBI:25512 [Term] id: CHEBI:17780 name: 5-hydroxy-L-tryptophan alt_id: CHEBI:12133 alt_id: CHEBI:20577 alt_id: CHEBI:2064 synonym: "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytryptophan L-form" RELATED [ChemIDplus:] synonym: "L-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "Cincofarm" RELATED [ChemIDplus:] synonym: "Levothym" RELATED [ChemIDplus:] synonym: "Tript-OH" RELATED [ChemIDplus:] synonym: "oxitriptan" RELATED [ChemIDplus:] synonym: "5-hydroxy-L-tryptophan" EXACT [IntEnz:] synonym: "5-hydroxy-L-tryptophan" EXACT [ChEBI:] synonym: "5-Hydroxy-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: Gmelin:1862149 "Gmelin Registry Number" xref: Beilstein:88200 "Beilstein Registry Number" xref: ChemIDplus:4350-09-8 "CAS Registry Number" xref: KEGG COMPOUND:4350-09-8 "CAS Registry Number" xref: KEGG COMPOUND:C00643 "KEGG COMPOUND" is_a: CHEBI:28171 is_a: CHEBI:47995 relationship: is_enantiomer_of CHEBI:43186 [Term] id: CHEBI:43186 name: 5-hydroxy-D-tryptophan synonym: "(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxytryptophan D-form" RELATED [ChemIDplus:] synonym: "D-5-hydroxytryptophan" RELATED [ChemIDplus:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:4350-07-6 "CAS Registry Number" xref: Beilstein:88201 "Beilstein Registry Number" xref: MSDchem:HRP "MSDchem" is_a: CHEBI:28171 relationship: is_enantiomer_of CHEBI:17780 [Term] id: CHEBI:47830 name: hydroxyarginine is_a: CHEBI:24662 [Term] id: CHEBI:47829 name: gamma-hydroxyarginine synonym: "NC(CC(O)CNC(N)=N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/f/h8,10,12H,9H2" RELATED InChI [ChEBI:] is_a: CHEBI:47830 [Term] id: CHEBI:24899 name: isoleucine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:18488 name: (-)-jasmonyl-(S)-isoleucine is_a: CHEBI:24899 is_a: CHEBI:24936 [Term] id: CHEBI:25923 name: peptidyl-isoleucine is_a: CHEBI:24899 is_a: CHEBI:25914 [Term] id: CHEBI:28683 name: kynurenine alt_id: CHEBI:6148 alt_id: CHEBI:24992 synonym: "2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01718 "KEGG COMPOUND" xref: ChemIDplus:3039-10-9 "CAS Registry Number" is_a: CHEBI:25359 [Term] id: CHEBI:1547 name: 3-hydroxykynurenine synonym: "2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-3-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyanthraniloyl)alanine" RELATED [ChemIDplus:] synonym: "3-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:484-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C02794 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 [Term] id: CHEBI:17380 name: 3-hydroxy-L-kynurenine alt_id: CHEBI:20055 alt_id: CHEBI:11823 alt_id: CHEBI:1530 synonym: "(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-3-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyanthraniloyl)-L-alanine" RELATED [ChemIDplus:] synonym: "L-3-hydroxykynurenine" RELATED [ChemIDplus:] synonym: "3-hydroxy-L-kynurenine" EXACT [IntEnz:] synonym: "3-Hydroxy-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:606-14-4 "CAS Registry Number" xref: KEGG COMPOUND:C03227 "KEGG COMPOUND" is_a: CHEBI:1547 [Term] id: CHEBI:2076 name: 5-hydroxykynurenine synonym: "2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-5-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxykynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:720-00-3 "CAS Registry Number" xref: KEGG COMPOUND:C05651 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 [Term] id: CHEBI:36408 name: 5-hydroxy-L-kynurenine alt_id: CHEBI:20575 synonym: "(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-amino-5-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:2076 [Term] id: CHEBI:36407 name: 5-hydroxy-N-formyl-L-kynurenine alt_id: CHEBI:20578 synonym: "(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1/f/h13,17H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36408 is_a: CHEBI:2065 relationship: has_functional_parent CHEBI:30249 [Term] id: CHEBI:2065 name: 5-hydroxy-N-formylkynurenine synonym: "2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hydroxy-N-formylkynurenine" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/f/h13,17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05648 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:2076 relationship: has_functional_parent CHEBI:18377 [Term] id: CHEBI:18377 name: N-formylkynurenine alt_id: CHEBI:5156 alt_id: CHEBI:12509 synonym: "2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-formamidobenzoyl)alanine" RELATED [ChEBI:] synonym: "N-formylkynurenine" EXACT [IntEnz:] synonym: "Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "N-Formylkynurenine" EXACT [KEGG COMPOUND:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/f/h13,16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C02406 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28683 [Term] id: CHEBI:30249 name: N-formyl-L-kynurenine alt_id: CHEBI:21712 alt_id: CHEBI:6215 alt_id: CHEBI:12505 alt_id: CHEBI:13100 synonym: "(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-formamidobenzoyl)-L-alanine" RELATED [ChEBI:] synonym: "N-formyl-L-kynurenine" EXACT [IntEnz:] synonym: "N'-formylkynurenine" RELATED [ChemIDplus:] synonym: "N-formylkynurenine" RELATED [ChemIDplus:] synonym: "L-Formylkynurenine" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-L-kynurenine" EXACT [KEGG COMPOUND:] synonym: "L-formylkynurenine" RELATED [IntEnz:] synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1/f/h13,16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number" xref: KEGG COMPOUND:C02700 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16946 is_a: CHEBI:18377 [Term] id: CHEBI:16946 name: L-kynurenine alt_id: CHEBI:13129 alt_id: CHEBI:6258 alt_id: CHEBI:21346 synonym: "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" RELATED [IUPAC:] synonym: "3-(2-aminobenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Anthraniloyl-L-alanine" RELATED [KEGG COMPOUND:] synonym: "L-Kynurenine" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:343-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C00328 "KEGG COMPOUND" xref: ChemIDplus:343-65-7 "CAS Registry Number" is_a: CHEBI:28683 [Term] id: CHEBI:21239 name: arogenic acid synonym: "1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "arogenic acid" EXACT [ChemIDplus:] synonym: "pretyrosine" RELATED [ChemIDplus:] synonym: "C10H13NO5" RELATED FORMULA [ChEBI:] synonym: "NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: ChemIDplus:53078-86-7 "CAS Registry Number" is_a: CHEBI:25359 [Term] id: CHEBI:17530 name: L-arogenic acid alt_id: CHEBI:6190 alt_id: CHEBI:21238 alt_id: CHEBI:13081 synonym: "1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "L-Arogenate" RELATED [KEGG COMPOUND:] synonym: "L-Arogenic acid" EXACT [KEGG COMPOUND:] synonym: "Pretyrosine" RELATED [KEGG COMPOUND:] synonym: "C10H13NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1/f/h13,15H" RELATED InChI [ChEBI:] xref: Beilstein:4458841 "Beilstein Registry Number" xref: KEGG COMPOUND:53078-86-7 "CAS Registry Number" xref: KEGG COMPOUND:C00826 "KEGG COMPOUND" is_a: CHEBI:21239 [Term] id: CHEBI:25095 name: L-lysine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:24822 name: indole-lysine conjugates is_a: CHEBI:25095 is_a: CHEBI:24828 [Term] id: CHEBI:22427 name: alpha-N-acetyl-epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 [Term] id: CHEBI:23935 name: epsilon-N-(indol-3-ylacetyl)-L-lysine is_a: CHEBI:24822 [Term] id: CHEBI:17342 name: L-2-aminohexano-6-lactam alt_id: CHEBI:21202 alt_id: CHEBI:6160 alt_id: CHEBI:13054 alt_id: CHEBI:13136 alt_id: CHEBI:6265 alt_id: CHEBI:21352 synonym: "(3S)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "L-2-aminohexano-6-lactam" EXACT [IntEnz:] synonym: "L-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "L-Lysine 1,6-lactam" RELATED [KEGG COMPOUND:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:80946 "Beilstein Registry Number" xref: KEGG COMPOUND:C02837 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:29090 is_a: CHEBI:19471 is_a: CHEBI:25095 [Term] id: CHEBI:21355 name: L-lysine thiazolecarboxylic acid is_a: CHEBI:25095 is_a: CHEBI:48652 [Term] id: CHEBI:21756 name: N-methyl-L-lysines is_a: CHEBI:25095 is_a: CHEBI:21752 [Term] id: CHEBI:17311 name: N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:43974 alt_id: CHEBI:21853 alt_id: CHEBI:7402 alt_id: CHEBI:12672 synonym: "(S)-2-amino-6-(trimethylammonio)hexanoic acid" RELATED [ChEBI:] synonym: "(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium" RELATED [ChemIDplus:] synonym: "N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "N(epsilon)-trimethyllysine" RELATED [ChemIDplus:] synonym: "epsilon-N-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyl-L-lysine" RELATED [ChemIDplus:] synonym: "epsilon-trimethyllysine" RELATED [ChemIDplus:] synonym: "trimethyllysine" RELATED [ChemIDplus:] synonym: "N-TRIMETHYLLYSINE" RELATED [MSDchem:] synonym: "N6,N6,N6-Trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N(6),N(6),N(6)-trimethyl-L-lysine" EXACT [IntEnz:] synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:] synonym: "C[N+](C)(C)CCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19253-88-4 "CAS Registry Number" xref: Beilstein:4133409 "Beilstein Registry Number" xref: MSDchem:M3L "MSDchem" xref: KEGG COMPOUND:C03793 "KEGG COMPOUND" is_a: CHEBI:21756 [Term] id: CHEBI:15786 name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine alt_id: CHEBI:1532 alt_id: CHEBI:20057 alt_id: CHEBI:11820 synonym: "3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-N6,N6,N6-trimethyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine" EXACT [IntEnz:] synonym: "C9H21N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01259 "KEGG COMPOUND" is_a: CHEBI:17311 [Term] id: CHEBI:43997 name: N6,N6-dimethyl-L-lysine alt_id: CHEBI:43992 alt_id: CHEBI:21855 is_a: CHEBI:21756 [Term] id: CHEBI:17604 name: N(6)-methyl-L-lysine alt_id: CHEBI:21888 alt_id: CHEBI:12671 alt_id: CHEBI:7418 synonym: "(2S)-2-amino-6-(methylamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-methyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "Epsilon-N-methyllysine" RELATED [ChemIDplus:] synonym: "N(6)-Methyllysine" RELATED [ChemIDplus:] synonym: "N-Epsilon-methyllysine" RELATED [ChemIDplus:] synonym: "(S)-2-amino-6-methylaminohexanoic acid" RELATED [ChEBI:] synonym: "N(zeta)-methyllysine" RELATED [ChEBI:] synonym: "epsilon-methyllysine" RELATED [ChEBI:] synonym: "N(6)-methyl-L-lysine" EXACT [IntEnz:] synonym: "N6-Methyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C7H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1188-07-4 "CAS Registry Number" xref: Beilstein:1931417 "Beilstein Registry Number" is_a: CHEBI:21756 [Term] id: CHEBI:17213 name: D-lysopine alt_id: CHEBI:7367 alt_id: CHEBI:21811 alt_id: CHEBI:12632 synonym: "(R)-N(2)-(1-Carboxyethyl)-L-lysine" RELATED [ChemIDplus:] synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" RELATED [IUBMB:] synonym: "N(2)-[(1R)-1-carboxyethyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "D-lysopine" EXACT [IUBMB:] synonym: "Lysopine" RELATED [ChemIDplus:] synonym: "D-Lysopine" EXACT [KEGG COMPOUND:] synonym: "N2-(D-1-Carboxyethyl)-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" RELATED [IntEnz:] synonym: "C9H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:34522-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C04020 "KEGG COMPOUND" is_a: CHEBI:25095 [Term] id: CHEBI:21858 name: hypusine synonym: "(+)-hypusine" RELATED [ChEBI:] synonym: "N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H23N3O3" RELATED FORMULA [ChemIDplus:] synonym: "NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:34994-11-1 "CAS Registry Number" is_a: CHEBI:25095 [Term] id: CHEBI:50038 name: deoxyhypusine synonym: "N(6)-(4-aminobutyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(4-Aminobutyl)lysine" RELATED [ChemIDplus:] synonym: "C10H23N3O2" RELATED FORMULA [ChemIDplus:] synonym: "NCCCCNCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:82543-85-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:21858 [Term] id: CHEBI:21859 name: N6-(4-aminobutyl)-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21860 name: L-pyrrolysine synonym: "(2R)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid" RELATED [ChEBI:] synonym: "N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine" RELATED [ChEBI:] synonym: "N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine" RELATED [ChEBI:] synonym: "monomethylamine methyltransferase cofactor lysine adduct" RELATED [ChEBI:] synonym: "pyrrolysine" RELATED [ChEBI:] synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:25095 is_a: CHEBI:23763 [Term] id: CHEBI:16927 name: L-saccharopine alt_id: CHEBI:7406 alt_id: CHEBI:12660 alt_id: CHEBI:21861 synonym: "N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "epsilon-N-(L-Glutar-2-yl)-L-lysine" RELATED [ChemIDplus:] synonym: "L-Saccharopine" EXACT [KEGG COMPOUND:] synonym: "N6-(L-1,3-Dicarboxypropyl)-L-lysine" RELATED [KEGG COMPOUND:] synonym: "Saccharopine" RELATED [KEGG COMPOUND:] synonym: "N(6)-(L-1,3-dicarboxypropyl)-L-lysine" RELATED [IntEnz:] synonym: "C11H20N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:997-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C00449 "KEGG COMPOUND" is_a: CHEBI:25095 [Term] id: CHEBI:21870 name: N6-1-carboxyethyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21871 name: N6-3,4-didehydroretinylidene-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:16232 name: N(6)-acyl-L-lysines alt_id: CHEBI:21878 alt_id: CHEBI:12666 alt_id: CHEBI:7412 synonym: "N(6)-acyl-L-lysine" RELATED [IntEnz:] synonym: "N6-Acyl-L-lysine" RELATED [KEGG COMPOUND:] synonym: "C7H13N2O3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02444 "KEGG COMPOUND" is_a: CHEBI:25095 is_a: CHEBI:21644 [Term] id: CHEBI:21882 name: N6-biotinyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:43575 name: N(6)-carboxy-L-lysine alt_id: CHEBI:21883 alt_id: CHEBI:43545 synonym: "(2S)-2-amino-6-(carboxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-carboxy-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "lysine NZ-carboxylic acid" RELATED [MSDchem:] synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCCCNC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: MSDchem:KCX_LEO2 "MSDchem" is_a: CHEBI:25095 [Term] id: CHEBI:49185 name: N(6)-carboxy-L-lysine residue alt_id: CHEBI:49184 alt_id: CHEBI:43694 synonym: "N6-carboxylysine" RELATED [UniProt:] synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:] xref: RESID:AA0114 "RESID" xref: MSDchem:KCX_LL "MSDchem" relationship: is_substituent_group_from CHEBI:43575 [Term] id: CHEBI:27870 name: N6-D-Biotinyl-L-lysine alt_id: CHEBI:21872 alt_id: CHEBI:7415 is_a: CHEBI:25095 [Term] id: CHEBI:21884 name: N6-formyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21887 name: N6-lipoyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21889 name: N6-methyl-N6-poly(N-methyl-propylamine)-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21893 name: N6-mureinyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21894 name: N6-myristoyl-L-lysine is_a: CHEBI:25095 is_a: CHEBI:21776 [Term] id: CHEBI:21895 name: N6-palmitoyl-L-lysine is_a: CHEBI:25095 is_a: CHEBI:21779 [Term] id: CHEBI:21897 name: N6-pyruvic acid 2-iminyl-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:21898 name: N6-retinylidene-L-lysine is_a: CHEBI:25095 [Term] id: CHEBI:17328 name: N(6)-[(indol-3-yl)acetyl]-L-lysine alt_id: CHEBI:21873 alt_id: CHEBI:7419 alt_id: CHEBI:12662 synonym: "(2S)-2-amino-6-(1H-indol-3-ylacetamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(1H-indol-3-ylacetyl)-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-[(Indole-3-yl)acetyl]-L-lysine" RELATED [KEGG COMPOUND:] synonym: "N(6)-[(indole-3-yl)acetyl]-L-lysine" RELATED [IntEnz:] synonym: "C16H21N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCCNC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6153789 "Beilstein Registry Number" xref: KEGG COMPOUND:C04211 "KEGG COMPOUND" is_a: CHEBI:25095 [Term] id: CHEBI:27424 name: Peptidyl-L-lysine alt_id: CHEBI:25913 alt_id: CHEBI:8011 is_a: CHEBI:25095 [Term] id: CHEBI:21885 name: N(6)-glycyl-L-lysine synonym: "(2S)-2-amino-6-[(aminoacetyl)amino]hexanoic acid" RELATED [IUPAC:] synonym: "N(6)-glycyl-L-lysine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17N3O3" RELATED FORMULA [ChEBI:] synonym: "NCC(=O)NCCCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1727121 "Beilstein Registry Number" is_a: CHEBI:25095 [Term] id: CHEBI:43571 name: LYSINE NZ-CARBOXYLIC ACID is_a: CHEBI:25095 [Term] id: CHEBI:18157 name: aerobactin alt_id: CHEBI:2499 alt_id: CHEBI:13745 synonym: "(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid" RELATED [ChEBI:] synonym: "N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ferric-aerobactin" RELATED [ChemIDplus:] synonym: "Aerobactin" EXACT [KEGG COMPOUND:] synonym: "aerobactin" EXACT [IntEnz:] synonym: "C22H36N4O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1/f/h23-24,31,33,35H" RELATED InChI [ChEBI:] xref: ChemIDplus:26198-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C05554 "KEGG COMPOUND" is_a: CHEBI:26672 is_a: CHEBI:25095 [Term] id: CHEBI:25230 name: methionine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:26640 name: selenomethionines is_a: CHEBI:26628 is_a: CHEBI:25230 [Term] id: CHEBI:28434 name: Selenomethionine se-oxide alt_id: CHEBI:26639 alt_id: CHEBI:9099 is_a: CHEBI:22078 is_a: CHEBI:26640 [Term] id: CHEBI:28513 name: Se-Methylselenomethionine alt_id: CHEBI:22077 alt_id: CHEBI:9069 is_a: CHEBI:26640 [Term] id: CHEBI:27585 name: selenomethionine alt_id: CHEBI:26638 alt_id: CHEBI:9098 synonym: "2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanoic acid, 2-amino-4-(methylseleno)-" RELATED [NIST Chemistry WebBook:] synonym: "Selenomethionine" EXACT [KEGG COMPOUND:] synonym: "C5H11NO2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Se]CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1464-42-2 "CAS Registry Number" xref: KEGG COMPOUND:1464-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C05335 "KEGG COMPOUND" is_a: CHEBI:26640 is_a: CHEBI:26629 [Term] id: CHEBI:30021 name: L-selenomethionine synonym: "(2S)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-selenomethionine" EXACT [JCBN:] synonym: "SELENOMETHIONINE" RELATED [MSDchem:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:MSE "MSDchem" is_a: CHEBI:27585 relationship: is_enantiomer_of CHEBI:30022 [Term] id: CHEBI:30019 name: L-selenomethionine residue synonym: "L-selenomethionine residue" EXACT [JCBN:] synonym: "L-selenomethionyl" RELATED [ChEBI:] synonym: "Sem" RELATED [JCBN:] synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30021 relationship: is_enantiomer_of CHEBI:30020 [Term] id: CHEBI:30022 name: D-selenomethionine synonym: "(2R)-2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-selenomethionine" EXACT [JCBN:] synonym: "C5H11NO2Se" RELATED FORMULA [ChEBI:] synonym: "C[Se]CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27585 relationship: is_enantiomer_of CHEBI:30021 [Term] id: CHEBI:30020 name: D-selenomethionine residue synonym: "D-Sem" RELATED [JCBN:] synonym: "D-selenomethionine residue" EXACT [JCBN:] synonym: "D-selenomethionyl" RELATED [ChEBI:] synonym: "DSem" RELATED [JCBN:] synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30022 relationship: is_enantiomer_of CHEBI:30019 [Term] id: CHEBI:21363 name: L-methionine sulfone is_a: CHEBI:25230 is_a: CHEBI:35850 [Term] id: CHEBI:25268 name: methyl-L-methionines is_a: CHEBI:25230 [Term] id: CHEBI:44003 name: N-methyl-L-methionine alt_id: CHEBI:21757 alt_id: CHEBI:44001 is_a: CHEBI:25268 is_a: CHEBI:21752 [Term] id: CHEBI:17728 name: S-methyl-L-methionine alt_id: CHEBI:22057 alt_id: CHEBI:12772 alt_id: CHEBI:8965 synonym: "S-methyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "[(3S)-3-amino-3-carboxypropyl](dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "S-methyl-L-methionine" EXACT [IntEnz:] synonym: "S-Methyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "C6H14NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03172 "KEGG COMPOUND" is_a: CHEBI:26830 is_a: CHEBI:25268 [Term] id: CHEBI:16552 name: N-formyl-L-methionine alt_id: CHEBI:5153 alt_id: CHEBI:7279 alt_id: CHEBI:12506 alt_id: CHEBI:21714 synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoic acid" RELATED [ChEBI:] synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formyl-L-methionine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-formylmethionine" RELATED [ChemIDplus:] synonym: "Formyl-methionine" RELATED [KEGG COMPOUND:] synonym: "N-Formyl-L-methionine" EXACT [KEGG COMPOUND:] synonym: "N-formyl-L-methionine" EXACT [IntEnz:] synonym: "C6H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N[C@@H](CCSC)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1725218 "Beilstein Registry Number" xref: ChemIDplus:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:4289-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C03145 "KEGG COMPOUND" is_a: CHEBI:25230 [Term] id: CHEBI:25925 name: peptidyl-methionine is_a: CHEBI:25230 is_a: CHEBI:25914 [Term] id: CHEBI:47833 name: methionine sulfoximine synonym: "2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-(S-methylsulphonimidoyl)butyric acid" RELATED [ChemIDplus:] synonym: "Methionine sulfoximine" EXACT [ChemIDplus:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "CS(=N)(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1725509 "Beilstein Registry Number" xref: ChemIDplus:1982-67-8 "CAS Registry Number" is_a: CHEBI:25230 is_a: CHEBI:38084 [Term] id: CHEBI:28490 name: L-methionine sulfoximine alt_id: CHEBI:6273 alt_id: CHEBI:21364 synonym: "(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine sulfoximine" EXACT [KEGG COMPOUND:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:6175446 "Beilstein Registry Number" xref: KEGG COMPOUND:15985-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C03510 "KEGG COMPOUND" xref: ChemIDplus:15985-39-4 "CAS Registry Number" is_a: CHEBI:47833 is_a: CHEBI:24319 [Term] id: CHEBI:28227 name: (2S,5S)-methionine sulfoximine alt_id: CHEBI:19818 alt_id: CHEBI:1314 synonym: "(2S,5S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2S,5S-Methionine sulfoximine" RELATED [KEGG COMPOUND:] synonym: "C5H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S@](=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:4132528 "Beilstein Registry Number" xref: KEGG COMPOUND:C03829 "KEGG COMPOUND" is_a: CHEBI:28490 [Term] id: CHEBI:47832 name: (2S,5R)-methionine sulfoximine synonym: "(2S,5R)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R-(R*,S*))-S-(3-amino-3-carboxypropyl)-S-methylsulphoximide" RELATED [ChemIDplus:] synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:] synonym: "C[S@@](=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:21752-31-8 "CAS Registry Number" xref: Beilstein:4132527 "Beilstein Registry Number" is_a: CHEBI:28490 [Term] id: CHEBI:49033 name: methionine S-oxide synonym: "2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methionine sulfoxide" RELATED [ChemIDplus:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCC(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:2206690 "Beilstein Registry Number" xref: ChemIDplus:62697-73-8 "CAS Registry Number" is_a: CHEBI:25230 is_a: CHEBI:22063 [Term] id: CHEBI:17016 name: L-methionine S-oxide alt_id: CHEBI:21361 alt_id: CHEBI:13142 alt_id: CHEBI:6272 synonym: "(2S)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine S-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine sulfoxide" RELATED [ChemIDplus:] synonym: "methionine S-oxide" RELATED [ChemIDplus:] synonym: "L-methionine S-oxide" EXACT [IntEnz:] synonym: "L-Methionine S-oxide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1723794 "Beilstein Registry Number" xref: ChemIDplus:3226-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C02989 "KEGG COMPOUND" is_a: CHEBI:49033 [Term] id: CHEBI:49031 name: L-methionine (S)-S-oxide synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine (S)-S-oxide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:4129940 "Beilstein Registry Number" xref: KEGG COMPOUND:C15999 "KEGG COMPOUND" is_a: CHEBI:17016 relationship: is_enantiomer_of CHEBI:49035 [Term] id: CHEBI:44120 name: L-methionine (S)-S-oxide residue synonym: "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine (S)-S-oxide residue" EXACT [IntEnz:] synonym: "S-OXYMETHIONINE" RELATED [MSDchem:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] xref: MSDchem:MHO "MSDchem" relationship: is_substituent_group_from CHEBI:49031 is_a: CHEBI:15989 [Term] id: CHEBI:49032 name: L-methionine (R)-S-oxide synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Methionine (R)-S-oxide" EXACT [KEGG COMPOUND:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:6115068 "Beilstein Registry Number" xref: KEGG COMPOUND:C15998 "KEGG COMPOUND" is_a: CHEBI:17016 relationship: is_enantiomer_of CHEBI:49036 [Term] id: CHEBI:45764 name: L-methionine (R)-S-oxide residue alt_id: CHEBI:45761 synonym: "(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid residue" EXACT IUPAC_NAME [IUPAC:] synonym: "L-methionine (R)-S-oxide residue" EXACT [IntEnz:] synonym: "METHIONINE SULFOXIDE" RELATED [MSDchem:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] xref: MSDchem:SME "MSDchem" relationship: is_substituent_group_from CHEBI:49032 is_a: CHEBI:15989 [Term] id: CHEBI:15989 name: L-methionine S-oxide residue alt_id: CHEBI:8536 alt_id: CHEBI:14938 synonym: "Protein L-methionine S-oxide" RELATED [KEGG COMPOUND:] synonym: "L-methionine S-oxide residue" EXACT [IntEnz:] synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:] synonym: "C6H10N2O3SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03895 "KEGG COMPOUND" relationship: is_substituent_group_from CHEBI:17016 [Term] id: CHEBI:49034 name: D-methionine S-oxide synonym: "(2R)-2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:1723793 "Beilstein Registry Number" is_a: CHEBI:49033 [Term] id: CHEBI:49035 name: D-methionine (R)-S-oxide synonym: "(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:5730683 "Beilstein Registry Number" is_a: CHEBI:49034 relationship: is_enantiomer_of CHEBI:49031 [Term] id: CHEBI:49036 name: D-methionine (S)-S-oxide synonym: "(2R)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:5730682 "Beilstein Registry Number" is_a: CHEBI:49034 relationship: is_enantiomer_of CHEBI:49032 [Term] id: CHEBI:25269 name: methyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:17799 name: 2-methylserine alt_id: CHEBI:1216 alt_id: CHEBI:11630 alt_id: CHEBI:19714 synonym: "2-methylserine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylserine" EXACT [KEGG COMPOUND:] synonym: "2-methylserine" EXACT [IntEnz:] synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02115 "KEGG COMPOUND" is_a: CHEBI:25269 is_a: CHEBI:26649 [Term] id: CHEBI:15334 name: N(alpha)-methyl-L-tryptophan alt_id: CHEBI:13058 alt_id: CHEBI:21207 alt_id: CHEBI:6166 synonym: "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-L-tryptophan" RELATED [ChemIDplus:] synonym: "L-2-methyltryptophan" RELATED [IntEnz:] synonym: "Abrine" RELATED [KEGG COMPOUND:] synonym: "L-2-Methyltryptophan" RELATED [KEGG COMPOUND:] synonym: "L-Abrine" RELATED [KEGG COMPOUND:] synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:526-31-8 "CAS Registry Number" xref: KEGG COMPOUND:526-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C02983 "KEGG COMPOUND" is_a: CHEBI:25269 is_a: CHEBI:27164 [Term] id: CHEBI:21760 name: N-methyl-amino acids is_a: CHEBI:25269 [Term] id: CHEBI:21752 name: N-methyl-L-amino acids is_a: CHEBI:21760 [Term] id: CHEBI:21758 name: N-methyl-L-phenylalanine is_a: CHEBI:21752 is_a: CHEBI:25985 [Term] id: CHEBI:25455 name: myristoyl amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21776 name: N-myristoyl amino acids is_a: CHEBI:25455 [Term] id: CHEBI:22060 name: S-myristoyl amino acids is_a: CHEBI:25455 [Term] id: CHEBI:15682 name: (N(omega)-L-arginino)succinic acid alt_id: CHEBI:10960 alt_id: CHEBI:7098 alt_id: CHEBI:21475 synonym: "2-(N(omega)-L-arginino)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(N(omega)-L-arginino)succinic acid" RELATED [IntEnz:] synonym: "L-Argininosuccinate" RELATED [KEGG COMPOUND:] synonym: "L-Argininosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "L-Arginosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "N(omega)-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "N-(L-Arginino)succinate" RELATED [KEGG COMPOUND:] synonym: "L-argininosuccinate" RELATED [ChEBI:] synonym: "L-argininosuccinic acid" RELATED [ChEBI:] synonym: "L-arginosuccinic acid" RELATED [ChEBI:] synonym: "N(omega)-(L-arginino)succinate" RELATED [ChEBI:] synonym: "N-(L-arginino) succinate" RELATED [ChEBI:] synonym: "C10H18N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03406 "KEGG COMPOUND" is_a: CHEBI:25359 [Term] id: CHEBI:21653 name: N-acyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21631 name: N-acyl-D-amino acids is_a: CHEBI:21653 [Term] id: CHEBI:21644 name: N-acyl-L-amino acids is_a: CHEBI:21653 [Term] id: CHEBI:21674 name: N-aminoacyl-amino acids is_a: CHEBI:21653 [Term] id: CHEBI:21666 name: N-adenylyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:17648 name: N-adenylyl-L-phenylalanine alt_id: CHEBI:21665 alt_id: CHEBI:12587 alt_id: CHEBI:7243 synonym: "N-(5'-adenylyl)-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23N6O8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(O)(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03709 "KEGG COMPOUND" is_a: CHEBI:21666 is_a: CHEBI:25985 [Term] id: CHEBI:21672 name: N-amidino-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21689 name: N-carbamoyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21685 name: N-carbamoyl-D-amino acids is_a: CHEBI:21689 [Term] id: CHEBI:21686 name: N-carbamoyl-L-amino acids is_a: CHEBI:21689 [Term] id: CHEBI:21706 name: N-formimino-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21715 name: N-formyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:25718 name: ornithines is_a: CHEBI:25359 [Term] id: CHEBI:21368 name: L-ornithines is_a: CHEBI:25718 [Term] id: CHEBI:21806 name: N2,N5-diacyl-L-ornithines is_a: CHEBI:21368 [Term] id: CHEBI:16305 name: N(2),N(5)-dibenzoyl-L-ornithine alt_id: CHEBI:12629 alt_id: CHEBI:7362 alt_id: CHEBI:21807 synonym: "(2S)-2,5-bis(benzoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(5)-dibenzoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2),N(5)-dibenzoyl-L-ornithine" EXACT [IntEnz:] synonym: "L-Ornithuric acid" RELATED [KEGG COMPOUND:] synonym: "N2,N5-Dibenzoyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C19H20N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CCCNC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03712 "KEGG COMPOUND" is_a: CHEBI:21806 [Term] id: CHEBI:21815 name: N2-acyl-L-ornithines is_a: CHEBI:21368 [Term] id: CHEBI:16543 name: N(2)-acetyl-L-ornithine alt_id: CHEBI:12634 alt_id: CHEBI:7368 alt_id: CHEBI:21814 synonym: "(2S)-2-acetamido-5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylornithine" RELATED [KEGG COMPOUND:] synonym: "N2-Acetyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCN)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1725555 "Beilstein Registry Number" xref: KEGG COMPOUND:C00437 "KEGG COMPOUND" is_a: CHEBI:21815 [Term] id: CHEBI:27574 name: N(2)-succinyl-L-ornithine alt_id: CHEBI:7375 alt_id: CHEBI:21822 alt_id: CHEBI:45896 synonym: "N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Succinyl-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h11,13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03415 "KEGG COMPOUND" xref: MSDchem:SUO "MSDchem" is_a: CHEBI:21815 [Term] id: CHEBI:21843 name: N5-acyl-L-ornithines is_a: CHEBI:21368 [Term] id: CHEBI:16770 name: N(5)-(L-1-carboxyethyl)-L-ornithine alt_id: CHEBI:21841 alt_id: CHEBI:7392 alt_id: CHEBI:12654 synonym: "N(5)-[(1S)-1-carboxyethyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:] synonym: "N5-(L-1-Carboxyethyl)-L-ornithine" RELATED [KEGG COMPOUND:] synonym: "N(5)-(L-1-carboxyethyl)-L-ornithine" EXACT [IntEnz:] synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04210 "KEGG COMPOUND" is_a: CHEBI:21843 [Term] id: CHEBI:25752 name: oxo-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:19732 name: 2-oxo-amino acids is_a: CHEBI:25752 [Term] id: CHEBI:20155 name: 3-oxo-amino acids is_a: CHEBI:25752 [Term] id: CHEBI:25838 name: palmitoyl amino acids is_a: CHEBI:25359 [Term] id: CHEBI:21779 name: N-palmitoyl amino acids is_a: CHEBI:25838 [Term] id: CHEBI:21962 name: O-palmitoyl amino acids is_a: CHEBI:25838 [Term] id: CHEBI:21982 name: O3-palmitoyl-L-serine is_a: CHEBI:21962 is_a: CHEBI:26649 [Term] id: CHEBI:21983 name: O3-palmitoyl-L-threonine is_a: CHEBI:21962 is_a: CHEBI:26987 [Term] id: CHEBI:22064 name: S-palmitoyl amino acids is_a: CHEBI:25838 [Term] id: CHEBI:25914 name: peptidyl-amino acids is_a: CHEBI:25359 [Term] id: CHEBI:25926 name: peptidyl-phenylalanine is_a: CHEBI:25914 is_a: CHEBI:25985 [Term] id: CHEBI:25929 name: peptidyl-prolines is_a: CHEBI:25914 is_a: CHEBI:26273 [Term] id: CHEBI:17392 name: peptidylproline (omega=0) alt_id: CHEBI:25927 alt_id: CHEBI:8018 alt_id: CHEBI:14770 is_a: CHEBI:25929 [Term] id: CHEBI:15701 name: peptidylproline (omega=180) alt_id: CHEBI:14771 alt_id: CHEBI:25928 alt_id: CHEBI:8019 is_a: CHEBI:25929 [Term] id: CHEBI:25930 name: peptidyl-serine is_a: CHEBI:25914 is_a: CHEBI:26649 [Term] id: CHEBI:25931 name: peptidyl-threonine is_a: CHEBI:25914 is_a: CHEBI:26987 [Term] id: CHEBI:25932 name: peptidyl-tryptophan is_a: CHEBI:25914 is_a: CHEBI:27164 [Term] id: CHEBI:25933 name: peptidyl-tyrosine is_a: CHEBI:25914 is_a: CHEBI:27177 [Term] id: CHEBI:25934 name: peptidyl-valine is_a: CHEBI:25914 is_a: CHEBI:27267 [Term] id: CHEBI:25985 name: phenylalanine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:27940 name: 2,5-dihydrophenyl-L-alanine alt_id: CHEBI:19380 alt_id: CHEBI:935 synonym: "(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Amino-1,4-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "3-(cyclohexa-1,4-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,5-Dihydrophenylalanine" RELATED [ChemIDplus:] synonym: "L-3-(2,5-Cyclohexadienyl)alanine" RELATED [ChemIDplus:] synonym: "2,5-Dihydrophenylalanine" RELATED [KEGG COMPOUND:] synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC1=CCC=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number" xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number" xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number" xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C08273 "KEGG COMPOUND" is_a: CHEBI:25985 [Term] id: CHEBI:21372 name: L-phenylalanine thiazolecarboxylic acid is_a: CHEBI:25985 is_a: CHEBI:48652 [Term] id: CHEBI:7462 name: 1-[N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanyl]piperidine is_a: CHEBI:35358 is_a: CHEBI:25985 is_a: CHEBI:48591 [Term] id: CHEBI:7719 name: ochratoxin A synonym: "(-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine" RELATED [ChemIDplus:] synonym: "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine" RELATED [ChemIDplus:] synonym: "N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine" RELATED [ChemIDplus:] synonym: "N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ochratoxin A" EXACT [KEGG COMPOUND:] synonym: "C20H18ClNO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1Cc2c(Cl)cc(cc2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18ClNO5/c1-11-7-14-15(20(26)27-11)9-13(10-16(14)21)18(23)22-17(19(24)25)8-12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3,(H,22,23)(H,24,25)/t11-,17+/m1/s1/f/h22,24H" RELATED InChI [ChEBI:] xref: Beilstein:1301486 "Beilstein Registry Number" xref: ChemIDplus:303-47-9 "CAS Registry Number" xref: KEGG COMPOUND:303-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C09955 "KEGG COMPOUND" is_a: CHEBI:25985 is_a: CHEBI:38215 is_a: CHEBI:35554 [Term] id: CHEBI:25816 name: p-N,N-bis(2-chloroethyl)amino-L-phenylalanine is_a: CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:25985 [Term] id: CHEBI:28876 name: p-N,N-bis(2-chloroethyl)amino-DL-phenylalanine alt_id: CHEBI:6742 alt_id: CHEBI:25815 is_a: CHEBI:25985 is_a: CHEBI:36683 is_a: CHEBI:25435 [Term] id: CHEBI:25814 name: p-N,N-bis(2-chloroethyl)amino-D-phenylalanine is_a: CHEBI:25435 is_a: CHEBI:36683 is_a: CHEBI:25985 [Term] id: CHEBI:46444 name: N-[(1S)-3-\{[(benzyloxy)amino]sulfonyl\}-1-(2-phenylethyl)propyl]-N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide is_a: CHEBI:25985 is_a: CHEBI:35358 is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:41832 name: N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-\{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl\})amide is_a: CHEBI:46920 is_a: CHEBI:46919 is_a: CHEBI:25985 is_a: CHEBI:35850 [Term] id: CHEBI:46326 name: N-(morpholin-4-ylcarbonyl)-N-\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}-L-phenylalaninamide is_a: CHEBI:38785 is_a: CHEBI:25985 is_a: CHEBI:47857 [Term] id: CHEBI:44351 name: N-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-L-phenylalanin-N-\{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl\}amide is_a: CHEBI:38785 is_a: CHEBI:47857 is_a: CHEBI:25985 is_a: CHEBI:48591 [Term] id: CHEBI:41335 name: N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-N-(morpholin-4-ylcarbonyl)-L-phenylalaninamide is_a: CHEBI:25985 is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:22492 [Term] id: CHEBI:47056 name: N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl\}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine is_a: CHEBI:25985 is_a: CHEBI:38830 is_a: CHEBI:26961 [Term] id: CHEBI:41143 name: N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(2)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide is_a: CHEBI:38269 is_a: CHEBI:25985 is_a: CHEBI:38314 [Term] id: CHEBI:44039 name: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine is_a: CHEBI:25477 is_a: CHEBI:35359 is_a: CHEBI:48591 is_a: CHEBI:25985 [Term] id: CHEBI:40873 name: N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide is_a: CHEBI:38099 is_a: CHEBI:47857 is_a: CHEBI:25985 [Term] id: CHEBI:43536 name: 2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide is_a: CHEBI:37143 is_a: CHEBI:38099 is_a: CHEBI:25985 is_a: CHEBI:47857 [Term] id: CHEBI:26051 name: phosphoamino acids is_a: CHEBI:25359 [Term] id: CHEBI:36951 name: aminoacyl phosphates is_a: CHEBI:26051 is_a: CHEBI:25703 [Term] id: CHEBI:21314 name: glutamyl phosphates is_a: CHEBI:36951 [Term] id: CHEBI:50163 name: alpha-glutamyl phosphate synonym: "4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/f/h7,10-11H" RELATED InChI [ChEBI:] is_a: CHEBI:21314 [Term] id: CHEBI:28296 name: L-alpha-glutamyl phosphate alt_id: CHEBI:6229 alt_id: CHEBI:21310 alt_id: CHEBI:12335 synonym: "(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "L-Glutamyl 1-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "alpha-L-glutamyl phosphate" RELATED [IntEnz:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1/f/h7,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05765 "KEGG COMPOUND" is_a: CHEBI:50163 relationship: is_enantiomer_of CHEBI:28459 [Term] id: CHEBI:28459 name: D-alpha-glutamyl phosphate alt_id: CHEBI:10254 alt_id: CHEBI:22397 synonym: "(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "D-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-glutam-1-yl dihydrogen phosphate" RELATED [IUPAC:] synonym: "alpha-D-Glutamyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1/f/h7,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03734 "KEGG COMPOUND" is_a: CHEBI:50163 relationship: is_enantiomer_of CHEBI:28296 [Term] id: CHEBI:50164 name: gamma-glutamyl phosphate synonym: "2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)norvaline" RELATED [IUPAC:] synonym: "gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "NC(CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/f/h8,10-11H" RELATED InChI [ChEBI:] is_a: CHEBI:21314 [Term] id: CHEBI:17798 name: L-gamma-glutamyl phosphate alt_id: CHEBI:13108 alt_id: CHEBI:13113 alt_id: CHEBI:21312 alt_id: CHEBI:6230 synonym: "(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [IUPAC:] synonym: "L-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-glutam-5-yl phosphate" RELATED [IUPAC:] synonym: "L-glutamyl 5-phosphate" RELATED [IntEnz:] synonym: "L-Glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "L-Glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1/f/h8,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03287 "KEGG COMPOUND" is_a: CHEBI:50164 relationship: is_enantiomer_of CHEBI:50166 [Term] id: CHEBI:16878 name: N-acetyl-L-gamma-glutamyl phosphate alt_id: CHEBI:12576 alt_id: CHEBI:7151 alt_id: CHEBI:21550 alt_id: CHEBI:12441 synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" RELATED [ChEBI:] synonym: "N-acetyl-L-glutamyl 5-phosphate" RELATED [IntEnz:] synonym: "N-Acetyl-L-glutamate 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-glutamyl 5-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-5-glutamyl phosphate" RELATED [ChEBI:] synonym: "N-acetyl-L-glutamate 5-phosphate" RELATED [ChEBI:] synonym: "N-acetyl-L-glutamyl 5-phosphate" RELATED [ChEBI:] synonym: "C7H12NO8P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1/f/h8,11,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04133 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17798 [Term] id: CHEBI:50166 name: D-gamma-glutamyl phosphate alt_id: CHEBI:45317 alt_id: CHEBI:50165 synonym: "GAMMA-GLUTAMYL PHOSPHATE" RELATED [MSDchem:] synonym: "(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" RELATED [IUPAC:] synonym: "5-oxo-5-(phosphonooxy)-D-norvaline" RELATED [IUPAC:] synonym: "D-gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1/f/h8,10-11H" RELATED InChI [ChEBI:] xref: MSDchem:RGP "MSDchem" relationship: is_enantiomer_of CHEBI:17798 is_a: CHEBI:50164 [Term] id: CHEBI:26273 name: proline derivatives is_a: CHEBI:25359 is_a: CHEBI:38260 [Term] id: CHEBI:28004 name: linatine alt_id: CHEBI:25044 alt_id: CHEBI:6471 synonym: "NN-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine" RELATED [ChemIDplus:] synonym: "Linatine" EXACT [KEGG COMPOUND:] synonym: "N-(gamma-L-Glutamyl)amino-D-proline" RELATED [KEGG COMPOUND:] synonym: "C10H17N3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1/f/h12,15,17H" RELATED InChI [ChEBI:] xref: ChemIDplus:10139-06-7 "CAS Registry Number" xref: KEGG COMPOUND:10139-06-7 "CAS Registry Number" xref: KEGG COMPOUND:C05939 "KEGG COMPOUND" is_a: CHEBI:46701 is_a: CHEBI:35363 is_a: CHEBI:26273 [Term] id: CHEBI:39531 name: (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:46766 is_a: CHEBI:46781 [Term] id: CHEBI:41285 name: [(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid synonym: "[H][C@]1(CCCN1)C(=O)N2CCC[C@@]2([H])B(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38269 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:45517 name: N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide synonym: "1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE" RELATED [MSDchem:] synonym: "N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide" RELATED [MSDchem:] synonym: "C29H37F5N4O6" RELATED FORMULA [MSDchem:] synonym: "CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N2CCOCC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1/f/h35-36H" RELATED InChI [ChEBI:] xref: Beilstein:7246778 "Beilstein Registry Number" xref: MSDchem:SEI "MSDchem" is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:46770 is_a: CHEBI:38785 is_a: CHEBI:37143 [Term] id: CHEBI:43885 name: 1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid is_a: CHEBI:46701 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:45046 name: 1-\{[1-(2-amino-3-phenylpropionyl)pyrrolidine-2-carbonyl]amino\}-2-(3-cyanophenyl)ethaneboronic acid is_a: CHEBI:26273 is_a: CHEBI:38269 is_a: CHEBI:18379 is_a: CHEBI:46766 is_a: CHEBI:46770 [Term] id: CHEBI:41016 name: 3-methyl-5-sulfopyrrolidine-2-carboxylic acid is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46782 [Term] id: CHEBI:41065 name: 5-(hydroxymethylamino)-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:46486 name: (3R,5R)-5-amino-3-methyl-D-proline synonym: "(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3R,5R)-5-amino-3-methyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" RELATED [MSDchem:] synonym: "C6H12N2O2" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1C[C@H](N)N[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: MSDchem:X7O "MSDchem" is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:41101 name: 5-hydroxyamino-3-methylpyrrolidine-2-carboxylic acid is_a: CHEBI:26273 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:46701 is_a: CHEBI:46769 [Term] id: CHEBI:46597 name: N-benzyloxycarbonyl-L-prolyl-L-prolinal is_a: CHEBI:26273 is_a: CHEBI:46766 is_a: CHEBI:22492 is_a: CHEBI:46779 [Term] id: CHEBI:45711 name: (4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide is_a: CHEBI:26273 is_a: CHEBI:35358 is_a: CHEBI:46766 is_a: CHEBI:46770 [Term] id: CHEBI:40367 name: 1-[3,3-dimethyl-2-(2-2-methylaminopropionylamino)butyryl]-4-phenoxypyrrolidine-2-[N-(1,2,3,4-tetrahydronaphthalen-1-yl)]carboxamide is_a: CHEBI:25477 is_a: CHEBI:46770 is_a: CHEBI:26273 is_a: CHEBI:46766 [Term] id: CHEBI:41989 name: \{(2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dienyl]pyrrolidin-3-yl\}acetic acid is_a: CHEBI:27093 is_a: CHEBI:46701 is_a: CHEBI:26273 [Term] id: CHEBI:44272 name: N-acetyl-D-proline synonym: "(2R)-1-acetylpyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-ACETYL-D-PROLINE" RELATED [MSDchem:] synonym: "1-acetyl-D-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H11NO3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCC[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:7687666 "Beilstein Registry Number" xref: MSDchem:N7P "MSDchem" is_a: CHEBI:46701 is_a: CHEBI:46766 is_a: CHEBI:26273 [Term] id: CHEBI:45757 name: (5S)-5-(carboxymethyl)-L-proline synonym: "(2S,5S)-5-CARBOXYMETHYLPROLINE" RELATED [MSDchem:] synonym: "C7H11NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: MSDchem:SSC "MSDchem" is_a: CHEBI:46701 is_a: CHEBI:26273 is_a: CHEBI:35692 [Term] id: CHEBI:39727 name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide is_a: CHEBI:38298 is_a: CHEBI:24780 is_a: CHEBI:38338 is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:47058 name: beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:47059 name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl\}-L-prolinamide is_a: CHEBI:36683 is_a: CHEBI:26273 is_a: CHEBI:46770 [Term] id: CHEBI:31746 name: kainic acid synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "acido kainico" RELATED INN [ChemIDplus:] synonym: "L-alpha-kainic acid" RELATED [ChemIDplus:] synonym: "Digenin" RELATED [ChemIDplus:] synonym: "Digensaeure" RELATED [ChEBI:] synonym: "Helminal" RELATED [ChemIDplus:] synonym: "Kainic acid" EXACT [KEGG COMPOUND:] synonym: "Kainsaeure" RELATED [ChEBI:] synonym: "acide kainique" RELATED INN [ChemIDplus:] synonym: "acidum kainicum" RELATED INN [ChemIDplus:] synonym: "alpha-Kainic acid" RELATED [KEGG COMPOUND:] synonym: "digenic acid" RELATED [ChemIDplus:] synonym: "kainic acid" RELATED INN [ChemIDplus:] synonym: "C10H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:487-79-6 "CAS Registry Number" xref: KEGG COMPOUND:487-79-6 "CAS Registry Number" xref: Beilstein:86660 "Beilstein Registry Number" xref: KEGG COMPOUND:C12819 "KEGG COMPOUND" xref: Patent:GB795750 "Patent" xref: Patent:US2902492 "Patent" xref: Patent:US2954384 "Patent" is_a: CHEBI:35692 is_a: CHEBI:26273 is_a: CHEBI:46701 is_a: CHEBI:35444 is_a: CHEBI:50103 [Term] id: CHEBI:43562 name: dihydrokainic acid synonym: "(2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid" RELATED [IUPAC:] synonym: "(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus:] synonym: "(3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H17NO4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:52497-36-6 "CAS Registry Number" xref: Beilstein:84942 "Beilstein Registry Number" xref: MSDchem:KAI "MSDchem" relationship: has_functional_parent CHEBI:31746 [Term] id: CHEBI:26629 name: selenoamino acids is_a: CHEBI:25359 is_a: CHEBI:25712 [Term] id: CHEBI:26632 name: selenocysteines is_a: CHEBI:26629 [Term] id: CHEBI:27812 name: Se-Methyl-L-selenocysteine alt_id: CHEBI:9067 alt_id: CHEBI:22076 is_a: CHEBI:26632 [Term] id: CHEBI:27790 name: Se-Propenylselenocysteine se-oxide alt_id: CHEBI:22079 alt_id: CHEBI:9070 is_a: CHEBI:26632 [Term] id: CHEBI:28454 name: Selenocysteine selenate alt_id: CHEBI:26631 alt_id: CHEBI:9094 is_a: CHEBI:26632 [Term] id: CHEBI:26649 name: serine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:28187 name: 2-Hydroxymethylserine alt_id: CHEBI:19651 alt_id: CHEBI:1166 is_a: CHEBI:26649 [Term] id: CHEBI:28634 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine alt_id: CHEBI:19423 alt_id: CHEBI:1218 is_a: CHEBI:26649 [Term] id: CHEBI:28612 name: 2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide alt_id: CHEBI:1219 alt_id: CHEBI:19424 is_a: CHEBI:26649 [Term] id: CHEBI:23503 name: cycloserines is_a: CHEBI:26649 is_a: CHEBI:22476 [Term] id: CHEBI:27792 name: DL-Cycloserine alt_id: CHEBI:4288 alt_id: CHEBI:21122 is_a: CHEBI:23503 [Term] id: CHEBI:16981 name: O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine alt_id: CHEBI:4146 alt_id: CHEBI:20967 alt_id: CHEBI:12944 synonym: "(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-aminopropanoic acid" RELATED [IUPAC:] synonym: "(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" RELATED [KEGG COMPOUND:] synonym: "D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" RELATED [IntEnz:] synonym: "C17H30N2O13" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04776 "KEGG COMPOUND" is_a: CHEBI:26649 [Term] id: CHEBI:21390 name: L-serine thiazolecarboxylic acid is_a: CHEBI:26649 is_a: CHEBI:48652 [Term] id: CHEBI:16795 name: L-threo-3-phenylserine alt_id: CHEBI:21401 alt_id: CHEBI:6336 alt_id: CHEBI:13067 synonym: "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(betaS)-beta-hydroxy-L-phenylalanine" RELATED [JCBN:] synonym: "L-threo-beta-phenylserine" RELATED [ChEBI:] synonym: "L-threo-3-Phenylserine" EXACT [KEGG COMPOUND:] synonym: "L-threo-3-phenylserine" EXACT [IntEnz:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]([C@@H](O)C1=CC=CC=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03290 "KEGG COMPOUND" is_a: CHEBI:26649 [Term] id: CHEBI:17455 name: N-(2,3-dihydroxybenzoyl)-L-serine alt_id: CHEBI:7084 alt_id: CHEBI:12428 alt_id: CHEBI:21467 synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy-N-benzoyl-L-serine" RELATED [KEGG COMPOUND:] synonym: "N-(2,3-Dihydroxybenzoyl)-L-serine" EXACT [KEGG COMPOUND:] synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT [IntEnz:] synonym: "C10H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1/f/h11,16H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04204 "KEGG COMPOUND" is_a: CHEBI:26649 [Term] id: CHEBI:21788 name: N-seryl-glycosylsphingolipidinositolethanolamine is_a: CHEBI:26649 [Term] id: CHEBI:21925 name: O-(phospho-5'-DNA)-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:21927 name: O-(phospho-5'-RNA)-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:15970 name: O-carbamoyl-L-serine alt_id: CHEBI:21950 alt_id: CHEBI:7677 alt_id: CHEBI:12689 synonym: "(2S)-2-amino-3-(carbamoyloxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "O-carbamoyl-L-serine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Carbamoyl-L-serine" EXACT [KEGG COMPOUND:] synonym: "O-carbamoyl-L-serine" EXACT [IntEnz:] synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](COC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2105-23-9 "CAS Registry Number" xref: KEGG COMPOUND:C03015 "KEGG COMPOUND" is_a: CHEBI:26649 [Term] id: CHEBI:21980 name: O3-D-glucuronyl-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:21981 name: O3-octanoyl-L-serine is_a: CHEBI:26649 [Term] id: CHEBI:21393 name: L-seryl-5-imidazolinone glycine is_a: CHEBI:26649 [Term] id: CHEBI:26987 name: threonine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:28890 name: coenzyme B alt_id: CHEBI:12534 alt_id: CHEBI:14009 alt_id: CHEBI:7093 alt_id: CHEBI:46031 alt_id: CHEBI:12434 alt_id: CHEBI:23350 alt_id: CHEBI:21474 synonym: "(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid" RELATED [ChEBI:] synonym: "(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid" RELATED [IUPAC:] synonym: "7-mercaptoheptanoyl-O-phospho-L-threonine" RELATED [ChemIDplus:] synonym: "7-mercaptoheptanoylthreonine phosphate" RELATED [ChemIDplus:] synonym: "7-thioheptanoyl-threonine O-phosphate" RELATED [ChemIDplus:] synonym: "N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-3-phospho-L-threonine" RELATED [IUBMB:] synonym: "N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "MHTP" RELATED [ChemIDplus:] synonym: "CoB" RELATED [IntEnz:] synonym: "Coenzyme B" EXACT [KEGG COMPOUND:] synonym: "HTP" RELATED [KEGG COMPOUND:] synonym: "N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate" RELATED [KEGG COMPOUND:] synonym: "N-(7-Mercaptoheptanoyl)threonine O3-phosphate" RELATED [KEGG COMPOUND:] synonym: "C11H22NO7PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1/f/h12,14,16-17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04628 "KEGG COMPOUND" xref: MSDchem:TP7 "MSDchem" xref: ChemIDplus:104302-77-4 "CAS Registry Number" is_a: CHEBI:23354 is_a: CHEBI:26987 [Term] id: CHEBI:27164 name: tryptophan derivatives is_a: CHEBI:25359 [Term] id: CHEBI:19232 name: 2'-alpha-mannosyl-L-tryptophan is_a: CHEBI:27164 [Term] id: CHEBI:17619 name: 4-(3-methylbut-2-enyl)-L-tryptophan alt_id: CHEBI:20288 alt_id: CHEBI:1766 alt_id: CHEBI:11933 synonym: "4-(3-methylbut-2-en-1-yl)-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-methylbut-2-enyl)-L-tryptophan" EXACT [ChEBI:] synonym: "4-(3-Methylbut-2-enyl)-L-tryptophan" EXACT [KEGG COMPOUND:] synonym: "C16H20N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC1=C2C(C[C@H](N)C(O)=O)=CNC2=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04290 "KEGG COMPOUND" is_a: CHEBI:27164 [Term] id: CHEBI:15802 name: alpha,beta-didehydrotryptophan alt_id: CHEBI:10203 alt_id: CHEBI:12286 alt_id: CHEBI:22366 synonym: "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid" RELATED [ChEBI:] synonym: "alpha,beta-Didehydrotryptophan" EXACT [KEGG COMPOUND:] synonym: "alpha,beta-didehydrotryptophan" EXACT [IntEnz:] synonym: "C11H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N\\C(=C/C1=CNC2=C1C=CC=C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06732 "KEGG COMPOUND" is_a: CHEBI:27164 [Term] id: CHEBI:28473 name: Dimethylallyltryptophan alt_id: CHEBI:23804 alt_id: CHEBI:4617 is_a: CHEBI:27164 [Term] id: CHEBI:21823 name: N2-succinyl-L-tryptophan is_a: CHEBI:27164 [Term] id: CHEBI:21926 name: O-(phospho-5'-DNA)-L-threonine is_a: CHEBI:27164 [Term] id: CHEBI:35304 name: (2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan synonym: "(2S,3aR,8aS)-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" RELATED [RESID:] synonym: "3'-geranyl-2',N2-cyclotryptophan" RELATED [UniProt:] synonym: "C21H28N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CC\\C=C(/C)C)c3ccccc3N2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b15-11+/t18-,20+,21+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: RESID:AA0408 "RESID" is_a: CHEBI:27164 [Term] id: CHEBI:43590 name: N-acetyltryptophyl-N(1)-\{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl\}valinamide is_a: CHEBI:27267 is_a: CHEBI:27164 is_a: CHEBI:46766 [Term] id: CHEBI:47994 name: L-tryptophan derivatives is_a: CHEBI:27164 [Term] id: CHEBI:47995 name: hydroxy-L-tryptophan is_a: CHEBI:47994 [Term] id: CHEBI:47992 name: N-hydroxy-L-tryptophan synonym: "N-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O3" RELATED FORMULA [ChEBI:] synonym: "ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:47995 [Term] id: CHEBI:47996 name: dihydroxy-L-tryptophan is_a: CHEBI:47994 [Term] id: CHEBI:47993 name: N,N-dihydroxy-L-tryptophan synonym: "N,N-dihydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12N2O4" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:47996 [Term] id: CHEBI:42165 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}-L-tryptophan is_a: CHEBI:47994 is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:47997 name: D-tryptophan derivatives is_a: CHEBI:27164 [Term] id: CHEBI:15874 name: N(2)-malonyl-D-tryptophan alt_id: CHEBI:7371 alt_id: CHEBI:12636 alt_id: CHEBI:21817 synonym: "(2R)-2-[(carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(carboxyacetyl)-D-tryptophan" EXACT IUPAC_NAME [IUPAC:] synonym: "N2-Malonyl-D-tryptophan" RELATED [KEGG COMPOUND:] synonym: "N(2)-malonyl-D-tryptophan" EXACT [IntEnz:] synonym: "C14H14N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03414 "KEGG COMPOUND" is_a: CHEBI:47997 [Term] id: CHEBI:27177 name: L-tyrosine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:28275 name: 3,5-dinitro-L-tyrosine alt_id: CHEBI:19911 alt_id: CHEBI:1408 synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid" RELATED [IUPAC:] synonym: "3,5-dinitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dinitro-L-tyrosine" EXACT [KEGG COMPOUND:] synonym: "C9H9N3O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](Cc1cc(c(O)c(c1)N(=O)=O)N(=O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:18386-16-8 "CAS Registry Number" xref: Beilstein:3221783 "Beilstein Registry Number" xref: KEGG COMPOUND:17360-11-1 "CAS Registry Number" xref: KEGG COMPOUND:C03225 "KEGG COMPOUND" is_a: CHEBI:27177 [Term] id: CHEBI:19923 name: beta-(N(pros)-L-histidino)-L-tyrosine residue synonym: "N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c2ccc(O)cc2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1/f/h21,23H" RELATED InChI [ChEBI:] is_a: CHEBI:27177 [Term] id: CHEBI:28828 name: ethyl N-acetyl-L-tyrosinate alt_id: CHEBI:21564 alt_id: CHEBI:2370 synonym: "ethyl N-acetyl-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac-Tyr-OEt" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-tyrosine ethyl ester" RELATED [KEGG COMPOUND:] synonym: "C13H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:840-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C01657 "KEGG COMPOUND" is_a: CHEBI:27177 [Term] id: CHEBI:21986 name: O4'-(phospho-5'-DNA)-L-tyrosine is_a: CHEBI:27177 [Term] id: CHEBI:21987 name: O4'-(phospho-5'-RNA)-L-tyrosine is_a: CHEBI:27177 [Term] id: CHEBI:46067 name: O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine is_a: CHEBI:46829 is_a: CHEBI:27177 [Term] id: CHEBI:12532 name: N,N-dihydroxy-L-tyrosine synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "(S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "N,N-dihydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dihydroxy-L-tyrosine" EXACT [IntEnz:] synonym: "C9H11NO5" RELATED FORMULA [ChEBI:] synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:27177 [Term] id: CHEBI:40208 name: (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:27177 [Term] id: CHEBI:27267 name: valine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:18490 name: (-)-jasmonyl-(S)-valine is_a: CHEBI:27267 is_a: CHEBI:24936 [Term] id: CHEBI:28496 name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine alt_id: CHEBI:10536 alt_id: CHEBI:23603 alt_id: CHEBI:40570 alt_id: CHEBI:12540 alt_id: CHEBI:12538 synonym: "(alpha-Aminoadipyl)-cys-val" RELATED [ChemIDplus:] synonym: "5-(2-Aminoad)-cys-val" RELATED [ChemIDplus:] synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "AADCV" RELATED [ChemIDplus:] synonym: "L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE" RELATED [ChEBI:] synonym: "ACV" RELATED [KEGG COMPOUND:] synonym: "L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine" RELATED [KEGG COMPOUND:] synonym: "delta(L-2-aminoadipyl)-L-cysteinyl-D-valine" RELATED [ChEBI:] synonym: "N-[L-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" RELATED [IntEnz:] synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT [IntEnz:] synonym: "C14H25N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:21566-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C05556 "KEGG COMPOUND" xref: MSDchem:ACV "MSDchem" is_a: CHEBI:27267 [Term] id: CHEBI:21785 name: N-pyruvic acid 2-iminyl-L-valine is_a: CHEBI:27267 [Term] id: CHEBI:39489 name: N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl\}sulfonyl)-L-valine is_a: CHEBI:38830 relationship: has_parent_hydride CHEBI:17097 is_a: CHEBI:27267 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:43833 name: N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-valine is_a: CHEBI:27267 is_a: CHEBI:38670 [Term] id: CHEBI:45409 name: ritonavir is_a: CHEBI:38418 is_a: CHEBI:27267 [Term] id: CHEBI:47003 name: leucine derivatives is_a: CHEBI:25359 [Term] id: CHEBI:41293 name: N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide is_a: CHEBI:47003 is_a: CHEBI:47857 is_a: CHEBI:38785 [Term] id: CHEBI:25588 name: nonpolar amino acids is_a: CHEBI:33709 [Term] id: CHEBI:26167 name: polar amino acids is_a: CHEBI:33709 [Term] id: CHEBI:33706 name: beta-amino acids synonym: "beta-amino acid" RELATED [ChEBI:] synonym: "beta-amino acids" EXACT [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:16958 name: beta-alanine alt_id: CHEBI:22821 alt_id: CHEBI:10343 alt_id: CHEBI:12389 alt_id: CHEBI:41050 synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-aminopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "omega-aminopropionic acid" RELATED [ChEBI:] synonym: "3-Aminopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Aminopropionic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Alanine" EXACT [KEGG COMPOUND:] synonym: "BETA-ALANINE" EXACT [MSDchem:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-95-9 "CAS Registry Number" xref: NIST Chemistry WebBook:107-95-9 "CAS Registry Number" xref: Gmelin:49614 "Gmelin Registry Number" xref: Beilstein:906793 "Beilstein Registry Number" xref: KEGG COMPOUND:107-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C00099 "KEGG COMPOUND" xref: MSDchem:BAL "MSDchem" is_a: CHEBI:33706 is_a: CHEBI:25512 [Term] id: CHEBI:15604 name: (3R)-beta-leucine alt_id: CHEBI:205 alt_id: CHEBI:10884 alt_id: CHEBI:21252 synonym: "(3R)-3-amino-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-3-Amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-Leucine" EXACT [KEGG COMPOUND:] synonym: "L-beta-Leucine" RELATED [KEGG COMPOUND:] synonym: "(3R)-beta-leucine" EXACT [IntEnz:] synonym: "(3R)-beta-2-amino-4-methylvaleric acid" RELATED [ChEBI:] synonym: "(3R)-beta-leucine" EXACT [ChEBI:] synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](N)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02486 "KEGG COMPOUND" is_a: CHEBI:33706 [Term] id: CHEBI:33705 name: substituted beta-amino acids alt_id: CHEBI:9302 alt_id: CHEBI:13690 relationship: has_functional_parent CHEBI:33706 [Term] id: CHEBI:33707 name: gamma-amino acids synonym: "gamma-amino acid" RELATED [ChEBI:] synonym: "gamma-amino acids" EXACT [ChEBI:] is_a: CHEBI:33709 [Term] id: CHEBI:35692 name: dicarboxylic acids alt_id: CHEBI:23692 alt_id: CHEBI:4501 def: "Oxoacids containing two carboxy groups." [] synonym: "Dicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C2H2O4R" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C02028 "KEGG COMPOUND" is_a: CHEBI:33575 [Term] id: CHEBI:24522 name: heptenedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:37260 name: hept-2-enedioic acid synonym: "2,3-didehydropimelic acid" RELATED [ChEBI:] synonym: "hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1766602 "Beilstein Registry Number" is_a: CHEBI:24522 [Term] id: CHEBI:47940 name: 4,6-dioxohept-2-enedioic acid synonym: "4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] is_a: CHEBI:24522 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:47941 [Term] id: CHEBI:30859 name: 3-maleylpyruvic acid alt_id: CHEBI:6655 alt_id: CHEBI:25127 synonym: "(2Z)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Maleylpyruvate" RELATED [KEGG COMPOUND:] synonym: "Maleylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1725756 "Beilstein Registry Number" xref: KEGG COMPOUND:C02167 "KEGG COMPOUND" is_a: CHEBI:47940 relationship: is_conjugate_acid_of CHEBI:16727 [Term] id: CHEBI:1506 name: 3-fumarylpyruvic acid synonym: "(2E)-4,6-dioxohept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+/f/h10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1725757 "Beilstein Registry Number" xref: KEGG COMPOUND:C02514 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16854 is_a: CHEBI:47940 [Term] id: CHEBI:48061 name: 2-oxohept-3-enedioic acid synonym: "2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:24522 relationship: is_conjugate_acid_of CHEBI:17205 [Term] id: CHEBI:48062 name: trans-2-oxohept-3-enedioic acid synonym: "(3E)-2-oxohept-3-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:7368374 "Beilstein Registry Number" is_a: CHEBI:48061 [Term] id: CHEBI:24553 name: hexadienedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:38407 name: muconic acid alt_id: CHEBI:36156 alt_id: CHEBI:25424 synonym: "1,3-butadiene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "butadiene-1,4-dicarboxylic acid" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1722248 "Beilstein Registry Number" xref: Beilstein:1756239 "Beilstein Registry Number" xref: ChemIDplus:505-70-4 "CAS Registry Number" is_a: CHEBI:24553 is_a: CHEBI:26619 relationship: is_conjugate_acid_of CHEBI:36504 [Term] id: CHEBI:38408 name: chloromuconic acids is_a: CHEBI:36685 relationship: has_functional_parent CHEBI:38407 [Term] id: CHEBI:38422 name: dichloromuconic acid synonym: "dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38408 [Term] id: CHEBI:38409 name: 2,4-dichloromuconic acid synonym: "2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:38422 [Term] id: CHEBI:17365 name: 2,4-dichloro-cis,cis-muconic acid alt_id: CHEBI:19346 alt_id: CHEBI:906 synonym: "(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2,4-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:2091815 "Beilstein Registry Number" xref: ChemIDplus:22752-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C03918 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:11438 is_a: CHEBI:38409 [Term] id: CHEBI:38410 name: 2,4-dichloro-trans,trans-muconic acid synonym: "(2Z,4Z)-2,4-dichloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2Z,4Z)-2,4-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:72945-11-0 "CAS Registry Number" is_a: CHEBI:38409 relationship: has_functional_parent CHEBI:27036 [Term] id: CHEBI:38421 name: 2,5-dichloromuconic acid synonym: "2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1725836 "Beilstein Registry Number" is_a: CHEBI:38422 [Term] id: CHEBI:28558 name: 2,5-dichloro-cis,cis-muconic acid alt_id: CHEBI:931 synonym: "(2E,4E)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dichloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C(Cl)=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+/f/h9,11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07095 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38421 [Term] id: CHEBI:38423 name: 2,5-dichloro-trans,trans-muconic acid synonym: "(2Z,4Z)-2,5-dichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(\\Cl)=C\\C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2-/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1725837 "Beilstein Registry Number" is_a: CHEBI:38421 relationship: has_functional_parent CHEBI:27036 [Term] id: CHEBI:38429 name: monochloromuconic acid synonym: "chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chloromuconic acid" RELATED [ChemIDplus:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:52050-02-9 "CAS Registry Number" is_a: CHEBI:38408 [Term] id: CHEBI:38428 name: 3-chloromuconic acid synonym: "3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:20665-95-6 "CAS Registry Number" is_a: CHEBI:38429 [Term] id: CHEBI:1472 name: 3-chloro-cis,cis-muconic acid synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C=C\\C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:2082660 "Beilstein Registry Number" xref: ChemIDplus:22752-96-1 "CAS Registry Number" xref: KEGG COMPOUND:22752-96-1 "CAS Registry Number" xref: KEGG COMPOUND:C03585 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17589 is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:16508 [Term] id: CHEBI:38432 name: (E,E)-3-chloromuconic acid synonym: "(2E,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724080 "Beilstein Registry Number" is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:27671 [Term] id: CHEBI:38433 name: 3-chloro-trans,trans-muconic acid synonym: "(2Z,4E)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C(Cl)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-/f/h8,10H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:27036 is_a: CHEBI:38428 [Term] id: CHEBI:38435 name: (Z,Z)-3-chloromuconic acid synonym: "(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-3-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "3-chloro-cis-muconic acid" RELATED [ChemIDplus:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(Cl)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:76799-83-2 "CAS Registry Number" is_a: CHEBI:38428 relationship: has_functional_parent CHEBI:27671 [Term] id: CHEBI:38434 name: 2-chloromuconic acid synonym: "2-chloro-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloromuconic acid" EXACT [ChemIDplus:] synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724075 "Beilstein Registry Number" xref: ChemIDplus:28823-37-2 "CAS Registry Number" is_a: CHEBI:38429 [Term] id: CHEBI:27895 name: 2-chloro-cis,cis-muconic acid alt_id: CHEBI:1042 synonym: "(2E,4Z)-2-chlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1724076 "Beilstein Registry Number" xref: KEGG COMPOUND:C03572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38434 relationship: is_conjugate_acid_of CHEBI:19504 [Term] id: CHEBI:38437 name: tetrachloromuconic acid synonym: "2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1798114 "Beilstein Registry Number" is_a: CHEBI:38408 relationship: is_conjugate_acid_of CHEBI:38442 [Term] id: CHEBI:26887 name: tetrachloro-cis,cis-muconic acid synonym: "(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)/C(Cl)=C(Cl)\\C(Cl)=C(\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1713760 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16508 is_a: CHEBI:38437 relationship: is_conjugate_acid_of CHEBI:38441 [Term] id: CHEBI:38447 name: tetrachloro-trans,trans-muconic acid synonym: "(2E,4E)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C(Cl)=C(Cl)\\C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1+,4-2+/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:2277422 "Beilstein Registry Number" is_a: CHEBI:38437 [Term] id: CHEBI:38448 name: trichloromuconic acid synonym: "trichloro-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38408 [Term] id: CHEBI:31069 name: 2,3,5-trichloro-cis,cis-muconic acid synonym: "(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C(Cl)=C/C(Cl)=C(/Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12833 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 relationship: is_conjugate_acid_of CHEBI:38427 is_a: CHEBI:38448 [Term] id: CHEBI:17881 name: 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one alt_id: CHEBI:2028 alt_id: CHEBI:12106 alt_id: CHEBI:20542 synonym: "6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [KEGG COMPOUND:] synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [IntEnz:] synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" RELATED [ChEBI:] synonym: "C10H8ClN3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=C(Cl)C(=O)N(N=C1)C(=O)\\C(O)=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05155 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38407 is_a: CHEBI:26414 [Term] id: CHEBI:16508 name: cis,cis-muconic acid alt_id: CHEBI:41387 alt_id: CHEBI:10451 alt_id: CHEBI:23260 synonym: "(2Z,4Z)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z,Z)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" RELATED [MSDchem:] synonym: "cis,cis-2,4-Hexadienedioic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:1119-72-8 "CAS Registry Number" xref: Beilstein:1722246 "Beilstein Registry Number" xref: MSDchem:CCU "MSDchem" xref: KEGG COMPOUND:C02480 "KEGG COMPOUND" is_a: CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36501 [Term] id: CHEBI:28249 name: 2-hydroxy-5-methyl-cis,cis-muconic acid alt_id: CHEBI:19613 alt_id: CHEBI:1130 relationship: has_functional_parent CHEBI:16508 [Term] id: CHEBI:17419 name: 3-hydroxy-cis,cis-muconic acid alt_id: CHEBI:1533 alt_id: CHEBI:20058 alt_id: CHEBI:11821 synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-hydroxy-cis,cis-muconic acid" EXACT [IntEnz:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C=C\\C(O)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03676 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16508 [Term] id: CHEBI:28958 name: 3-methyl-cis,cis-muconic acid alt_id: CHEBI:1586 alt_id: CHEBI:20119 relationship: has_functional_parent CHEBI:16508 [Term] id: CHEBI:28080 name: 2-hydroxymuconic acid alt_id: CHEBI:1167 alt_id: CHEBI:19652 relationship: has_functional_parent CHEBI:38407 [Term] id: CHEBI:27671 name: cis,trans-muconic acid alt_id: CHEBI:10453 alt_id: CHEBI:27033 alt_id: CHEBI:23262 synonym: "(2Z,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03647 "KEGG COMPOUND" xref: Beilstein:1722247 "Beilstein Registry Number" is_a: CHEBI:38407 [Term] id: CHEBI:27036 name: trans,trans-muconic acid synonym: "(2E,4E)-2,4-hexadienedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E,4E)-hexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,E)-2,4-hexadienedioic acid" RELATED [ChemIDplus:] synonym: "(E,E)-muconic acid" RELATED [ChemIDplus:] synonym: "trans,trans-1,3-butadiene-1,4-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans,trans-buta-1,3-diene-1,4-dicarboxylic acid" RELATED [ChemIDplus:] synonym: "trans,trans-muconic acid" EXACT [NIST Chemistry WebBook:] synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:1722699 "Gmelin Registry Number" xref: ChemIDplus:3588-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:3588-17-8 "CAS Registry Number" xref: Beilstein:8133661 "Beilstein Registry Number" is_a: CHEBI:38407 relationship: is_conjugate_acid_of CHEBI:36502 [Term] id: CHEBI:25576 name: nonadienedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:17367 name: 2-hydroxy-6-oxonona-2,4-dienedioic acid alt_id: CHEBI:19621 alt_id: CHEBI:1140 alt_id: CHEBI:11589 synonym: "2-hydroxy-6-oxonona-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid" RELATED [IntEnz:] synonym: "C9H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04479 "KEGG COMPOUND" is_a: CHEBI:25576 relationship: is_conjugate_acid_of CHEBI:19615 [Term] id: CHEBI:36046 name: icosatetraenedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:16666 name: prephenic acid alt_id: CHEBI:45028 alt_id: CHEBI:8399 alt_id: CHEBI:26257 synonym: "(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" RELATED [ChemIDplus:] synonym: "1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid" RELATED [ChemIDplus:] synonym: "PREPHENIC ACID" EXACT [MSDchem:] synonym: "Prephenic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] xref: ChemIDplus:126-49-8 "CAS Registry Number" xref: Beilstein:2698270 "Beilstein Registry Number" xref: MSDchem:PRE "MSDchem" xref: KEGG COMPOUND:126-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C00254 "KEGG COMPOUND" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:29934 [Term] id: CHEBI:36112 name: pyridinedicarboxylic acids synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 is_a: CHEBI:26421 [Term] id: CHEBI:16675 name: quinolinic acid alt_id: CHEBI:8663 alt_id: CHEBI:44529 alt_id: CHEBI:26418 synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Pyridinedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Quinolinic acid" EXACT [KEGG COMPOUND:] synonym: "QUINOLINIC ACID" EXACT [MSDchem:] synonym: "C7H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccnc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:137110 "Beilstein Registry Number" xref: Gmelin:201344 "Gmelin Registry Number" xref: KEGG COMPOUND:89-00-9 "CAS Registry Number" xref: KEGG COMPOUND:C03722 "KEGG COMPOUND" xref: MSDchem:NTM "MSDchem" xref: ChemIDplus:89-00-9 "CAS Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46828 [Term] id: CHEBI:46837 name: dipicolinic acid alt_id: CHEBI:44858 alt_id: CHEBI:36171 synonym: "2,6-Dipicolinic acid" RELATED [ChemIDplus:] synonym: "2,6-dicarboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dipicolinic acid" EXACT [ChemIDplus:] synonym: "PYRIDINE-2,6-DICARBOXYLIC ACID" RELATED [MSDchem:] synonym: "pyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(n1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:131629 "Beilstein Registry Number" xref: ChemIDplus:499-83-2 "CAS Registry Number" xref: NIST Chemistry WebBook:499-83-2 "CAS Registry Number" xref: MSDchem:PDC "MSDchem" xref: Gmelin:50798 "Gmelin Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46835 [Term] id: CHEBI:32976 name: 2,3,4,5-tetrahydrodipicolinic acid synonym: "2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THDPA" RELATED [ChemIDplus:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2353-17-5 "CAS Registry Number" xref: Beilstein:391974 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46837 relationship: is_conjugate_acid_of CHEBI:11408 [Term] id: CHEBI:864 name: (S)-2,3,4,5-tetrahydrodipicolinic acid synonym: "(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "C7H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:8979116 "Beilstein Registry Number" xref: KEGG COMPOUND:C03972 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16845 is_a: CHEBI:32976 [Term] id: CHEBI:32975 name: (R)-2,3,4,5-tetrahydrodipicolinic acid synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2,3,4,5-tetrahydrodipicolinic acid" RELATED [ChEBI:] synonym: "C7H9NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CCCC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:8684703 "Beilstein Registry Number" is_a: CHEBI:32976 [Term] id: CHEBI:23741 name: dihydrodipicolinic acid relationship: has_functional_parent CHEBI:46837 [Term] id: CHEBI:48052 name: 2,3-dihydrodipicolinic acid synonym: "2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:23741 relationship: is_conjugate_acid_of CHEBI:11421 [Term] id: CHEBI:18042 name: (S)-2,3-dihydrodipicolinic acid alt_id: CHEBI:878 synonym: "(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydrodipicolinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC=CC(=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03340 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30620 is_a: CHEBI:48052 [Term] id: CHEBI:44737 name: lutidinic acid synonym: "2,4-pyridinedicarboxylic acid" RELATED [ChemIDplus:] synonym: "PYRIDINE-2,4-DICARBOXYLIC ACID" RELATED [MSDchem:] synonym: "pyridine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccnc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:131631 "Beilstein Registry Number" xref: Gmelin:279731 "Gmelin Registry Number" xref: ChemIDplus:499-80-9 "CAS Registry Number" xref: MSDchem:PD2 "MSDchem" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46841 [Term] id: CHEBI:46860 name: cinchomeronic acid synonym: "3,4-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cinchomeronic acid" EXACT [ChemIDplus:] synonym: "pyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccncc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:137242 "Beilstein Registry Number" xref: Gmelin:487254 "Gmelin Registry Number" xref: ChemIDplus:490-11-9 "CAS Registry Number" xref: NIST Chemistry WebBook:490-11-9 "CAS Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46862 [Term] id: CHEBI:17978 name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid alt_id: CHEBI:1518 alt_id: CHEBI:20037 synonym: "5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpyridine-4,5-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H7NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C(O)=O)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:180967 "Beilstein Registry Number" xref: KEGG COMPOUND:C04604 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: has_functional_parent CHEBI:46860 relationship: is_conjugate_acid_of CHEBI:11807 is_a: CHEBI:25340 [Term] id: CHEBI:46865 name: isocinchomeronic acid synonym: "2,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Isocinchomeronic acid" EXACT [ChEBI:] synonym: "pyridine-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridinedicarboxylic acid-(2,5)" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc(nc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:100-26-5 "CAS Registry Number" xref: NIST Chemistry WebBook:100-26-5 "CAS Registry Number" xref: Beilstein:131697 "Beilstein Registry Number" xref: Gmelin:279305 "Gmelin Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46870 [Term] id: CHEBI:46875 name: dinicotinic acid synonym: "3,5-pyridinedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxynicotinic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dinicotinic acid" EXACT [ChemIDplus:] synonym: "pyridine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cncc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:131640 "Beilstein Registry Number" xref: Gmelin:279307 "Gmelin Registry Number" xref: ChemIDplus:499-81-0 "CAS Registry Number" xref: NIST Chemistry WebBook:499-81-0 "CAS Registry Number" is_a: CHEBI:36112 relationship: is_conjugate_acid_of CHEBI:46878 [Term] id: CHEBI:36129 name: pentenedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:24309 name: glutaconic acid synonym: "2-Pentenedioic acid" RELATED [ChemIDplus:] synonym: "Glutaconic acid" EXACT [ChemIDplus:] synonym: "Pent-2-ene-1,5-dioic acid" RELATED [ChemIDplus:] synonym: "pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1724-02-3 "CAS Registry Number" is_a: CHEBI:36129 relationship: is_conjugate_acid_of CHEBI:36462 [Term] id: CHEBI:15670 name: (E)-glutaconic acid alt_id: CHEBI:280 alt_id: CHEBI:18631 synonym: "(2E)-pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "Glutaconic acid" RELATED [KEGG COMPOUND:] synonym: "trans-Glutaconate" RELATED [KEGG COMPOUND:] synonym: "trans-Glutaconic acid" RELATED [KEGG COMPOUND:] synonym: "(E)-glutaconic acid" EXACT [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:628-48-8 "CAS Registry Number" xref: KEGG COMPOUND:C02214 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36461 is_a: CHEBI:24309 [Term] id: CHEBI:37245 name: (E)-3-methylglutaconic acid synonym: "(E)-3-methylpent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "C\\C(CC(O)=O)=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1722909 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15670 [Term] id: CHEBI:36145 name: oxo dicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:25754 [Term] id: CHEBI:30915 name: 2-oxoglutaric acid alt_id: CHEBI:1253 alt_id: CHEBI:40661 alt_id: CHEBI:19749 synonym: "2-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-ketoglutaric acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Ketoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "Oxoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketoglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1705689 "Beilstein Registry Number" xref: ChemIDplus:328-50-7 "CAS Registry Number" xref: NIST Chemistry WebBook:328-50-7 "CAS Registry Number" xref: Gmelin:602480 "Gmelin Registry Number" xref: KEGG COMPOUND:328-50-7 "CAS Registry Number" xref: KEGG COMPOUND:C00026 "KEGG COMPOUND" xref: MSDchem:AKG "MSDchem" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:30916 is_a: CHEBI:36145 [Term] id: CHEBI:7815 name: oxalosuccinic acid synonym: "1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalbernsteinsaeure" RELATED [ChEBI:] synonym: "Oxalosuccinate" RELATED [KEGG COMPOUND:] synonym: "Oxalosuccinic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1948-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C05379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30915 is_a: CHEBI:27093 [Term] id: CHEBI:44712 name: (S)-oxalosuccinic acid synonym: "(2S)-1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-OXALOSUCCINIC ACID" RELATED [MSDchem:] synonym: "C6H6O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] xref: MSDchem:OXS "MSDchem" is_a: CHEBI:7815 [Term] id: CHEBI:17801 name: 4-hydroxy-4-methyl-2-oxoglutaric acid alt_id: CHEBI:11997 alt_id: CHEBI:20383 alt_id: CHEBI:1847 synonym: "2-hydroxy-2-methyl-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-4-methyl-2-oxoglutaric acid" EXACT [IntEnz:] synonym: "4-Hydroxy-4-methyl-2-oxoglutarate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:130610-51-4 "CAS Registry Number" xref: Beilstein:19071-44-4 "CAS Registry Number" xref: Beilstein:40525-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C04184 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:36145 [Term] id: CHEBI:30923 name: 4-hydroxy-2-oxoglutaric acid alt_id: CHEBI:1838 alt_id: CHEBI:20375 synonym: "2-hydroxy-4-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-2-oxoglutaric acid" EXACT [KEGG COMPOUND:] synonym: "C5H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: ChemIDplus:1187-99-1 "CAS Registry Number" xref: Beilstein:1780096 "Beilstein Registry Number" xref: KEGG COMPOUND:C01127 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36148 relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:36145 [Term] id: CHEBI:30907 name: 4-fumarylacetoacetic acid alt_id: CHEBI:1830 alt_id: CHEBI:20369 synonym: "(2E)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Fumarylacetoacetone" RELATED [ChemIDplus:] synonym: "4-Fumarylacetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+" RELATED InChI [ChEBI:] xref: Beilstein:1726101 "Beilstein Registry Number" xref: ChemIDplus:28613-33-4 "CAS Registry Number" xref: KEGG COMPOUND:28613-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C01061 "KEGG COMPOUND" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:36279 relationship: is_conjugate_acid_of CHEBI:18034 [Term] id: CHEBI:15753 name: 2-oxoadipic acid alt_id: CHEBI:19737 alt_id: CHEBI:11635 alt_id: CHEBI:1247 synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoadipate" RELATED [KEGG COMPOUND:] synonym: "2-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3184-35-8 "CAS Registry Number" xref: KEGG COMPOUND:C00322 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36145 [Term] id: CHEBI:28204 name: 4-hydroxy-4-methyl-2-oxoadipic acid alt_id: CHEBI:20382 alt_id: CHEBI:1846 is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:30832 [Term] id: CHEBI:16278 name: 2-hydroxy-3-oxoadipic acid alt_id: CHEBI:11582 alt_id: CHEBI:1122 alt_id: CHEBI:19604 synonym: "2-hydroxy-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-oxoadipic acid" EXACT [IntEnz:] synonym: "2-Hydroxy-3-oxoadipate" RELATED [KEGG COMPOUND:] synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03217 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 is_a: CHEBI:36145 [Term] id: CHEBI:30744 name: oxaloacetic acid alt_id: CHEBI:24959 alt_id: CHEBI:25734 alt_id: CHEBI:7812 synonym: "2-oxaloacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxobutanedioic acid" RELATED [IUPAC:] synonym: "2-oxosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-carboxy-3-oxopropanoic acid" RELATED [IUPAC:] synonym: "OAA" RELATED [NIST Chemistry WebBook:] synonym: "ketosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "keto-succinic acid" RELATED [ChEBI:] synonym: "oxobutanedioic acid" RELATED [ChEBI:] synonym: "2-Oxobutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Oxalacetic acid" RELATED [KEGG COMPOUND:] synonym: "Oxaloacetic acid" EXACT [KEGG COMPOUND:] synonym: "Oxosuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: Gmelin:1042886 "Gmelin Registry Number" xref: Beilstein:1705475 "Beilstein Registry Number" xref: ChemIDplus:328-42-7 "CAS Registry Number" xref: NIST Chemistry WebBook:328-42-7 "CAS Registry Number" xref: KEGG COMPOUND:328-42-7 "CAS Registry Number" xref: KEGG COMPOUND:C00036 "KEGG COMPOUND" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_base_of CHEBI:16452 [Term] id: CHEBI:17778 name: 2-hydroxy-3-oxosuccinic acid alt_id: CHEBI:14705 alt_id: CHEBI:1124 alt_id: CHEBI:11584 alt_id: CHEBI:19606 synonym: "2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "Oxaloglycolate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-oxosuccinic acid" EXACT [IntEnz:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:2358870 "Beilstein Registry Number" xref: KEGG COMPOUND:C03459 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36145 [Term] id: CHEBI:49012 name: (2R)-2-hydroxy-3-oxosuccinic acid synonym: "(2R)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] is_a: CHEBI:17778 relationship: is_enantiomer_of CHEBI:49013 [Term] id: CHEBI:49013 name: (2S)-2-hydroxy-3-oxosuccinic acid synonym: "(2S)-2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] is_a: CHEBI:17778 relationship: is_enantiomer_of CHEBI:49012 [Term] id: CHEBI:47904 name: 4-maleylacetoacetic acid alt_id: CHEBI:20434 alt_id: CHEBI:1888 synonym: "(2Z)-4,6-dioxooct-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Maleylacetoacetate" RELATED [KEGG COMPOUND:] synonym: "4-Maleylacetoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1726100 "Beilstein Registry Number" xref: KEGG COMPOUND:5698-52-2 "CAS Registry Number" xref: KEGG COMPOUND:C01036 "KEGG COMPOUND" is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:17105 relationship: has_functional_parent CHEBI:36279 [Term] id: CHEBI:30842 name: oxomalonic acid alt_id: CHEBI:43846 alt_id: CHEBI:7850 alt_id: CHEBI:25793 synonym: "oxopropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ALPHA-KETOMALONIC ACID" RELATED [MSDchem:] synonym: "Ketomalonic acid" RELATED [KEGG COMPOUND:] synonym: "Mesoxalic acid" RELATED [KEGG COMPOUND:] synonym: "Oxomalonic acid" EXACT [KEGG COMPOUND:] synonym: "C3H2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1754123 "Beilstein Registry Number" xref: ChemIDplus:473-90-5 "CAS Registry Number" xref: Gmelin:482034 "Gmelin Registry Number" xref: MSDchem:MAK "MSDchem" xref: KEGG COMPOUND:473-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C00830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:17121 [Term] id: CHEBI:19672 name: 4-oxohex-2-enedioic acid synonym: "4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(=O)CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:8404489 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36145 relationship: is_conjugate_acid_of CHEBI:12040 [Term] id: CHEBI:1184 name: maleylacetic acid synonym: "(2Z)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-4-oxo-2-hexenedioic acid" RELATED [ChemIDplus:] synonym: "2-Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "4-Oxohex-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "Maleylacetate" RELATED [KEGG COMPOUND:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:24740-88-3 "CAS Registry Number" xref: KEGG COMPOUND:24740-88-3 "CAS Registry Number" xref: Beilstein:8544937 "Beilstein Registry Number" xref: KEGG COMPOUND:C02222 "KEGG COMPOUND" is_a: CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:16468 [Term] id: CHEBI:37160 name: fumarylacetic acid synonym: "(2E)-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1706839 "Beilstein Registry Number" xref: Beilstein:1771080 "Beilstein Registry Number" is_a: CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:37161 [Term] id: CHEBI:31074 name: 2,5-dichloro-4-oxohex-2-enedioic acid synonym: "[H]C(=C(Cl)C(O)=O)C(=O)C(Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:19672 relationship: is_conjugate_acid_of CHEBI:19373 [Term] id: CHEBI:19297 name: 2,3,5-trichloromaleylacetic acid synonym: "(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cl)C(=O)\\C(Cl)=C(\\Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-/f/h11,13H" RELATED InChI [ChEBI:] xref: ChEBI:c0738 "UM-BBD compID" relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36145 is_a: CHEBI:36683 [Term] id: CHEBI:37813 name: (oxaloamino)benzoic acids synonym: "(oxaloamino)benzoic acid" RELATED [ChEBI:] is_a: CHEBI:36145 [Term] id: CHEBI:30876 name: 3-oxalobenzoic acid synonym: "3-(carboxycarbonyl)benzoic acid" RELATED [IUPAC:] synonym: "3-oxalobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6O5/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1955715 "Beilstein Registry Number" is_a: CHEBI:36145 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:28245 name: (S)-2-amino-6-oxopimelic acid alt_id: CHEBI:6159 alt_id: CHEBI:21199 alt_id: CHEBI:13050 alt_id: CHEBI:21193 alt_id: CHEBI:39757 synonym: "(2S)-2-amino-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-alpha-amino-epsilon-keto-pimelic acid" RELATED [ChemIDplus:] synonym: "L-2-Amino-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Amino-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "(S)-2-amino-6-oxopimelic acid" EXACT [IntEnz:] synonym: "(S)-2-amino-6-oxoheptanedioic acid" RELATED [ChemIDplus:] synonym: "2-AMINO-6-OXOPIMELIC ACID" RELATED [MSDchem:] synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1/f/h10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03871 "KEGG COMPOUND" xref: ChemIDplus:75650-93-0 "CAS Registry Number" xref: MSDchem:26P "MSDchem" relationship: has_functional_parent CHEBI:30531 is_a: CHEBI:36145 [Term] id: CHEBI:17355 name: (S)-2-acetamido-6-oxopimelic acid alt_id: CHEBI:13046 alt_id: CHEBI:7148 alt_id: CHEBI:6155 alt_id: CHEBI:21194 synonym: "(2S)-2-acetamido-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-2-acetamido-6-oxoheptanedioic acid" RELATED [IntEnz:] synonym: "L-2-Acetamido-6-oxoheptanedioate" RELATED [KEGG COMPOUND:] synonym: "L-2-Acetamido-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "N-Acetyl-L-2-amino-6-oxopimelate" RELATED [KEGG COMPOUND:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1/f/h10,13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05539 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28245 is_a: CHEBI:36145 [Term] id: CHEBI:30799 name: dioxosuccinic acid synonym: "2,3-dioxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxosuccinic acid" EXACT [ChemIDplus:] synonym: "C4H2O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:7580-59-8 "CAS Registry Number" xref: Beilstein:956740 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:36145 [Term] id: CHEBI:30531 name: pimelic acid alt_id: CHEBI:44980 alt_id: CHEBI:20709 alt_id: CHEBI:24517 synonym: "1,5-pentanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "Heptanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Pimelate" RELATED [KEGG COMPOUND:] synonym: "Pimelic acid" EXACT [KEGG COMPOUND:] synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pimelic acid" EXACT [IntEnz:] synonym: "PIMELIC ACID" EXACT [MSDchem:] synonym: "6-carboxyhexanoic acid" RELATED [ChEBI:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:111-16-0 "CAS Registry Number" xref: KEGG COMPOUND:111-16-0 "CAS Registry Number" xref: Beilstein:1210024 "Beilstein Registry Number" xref: Gmelin:261058 "Gmelin Registry Number" xref: KEGG COMPOUND:C02656 "KEGG COMPOUND" xref: MSDchem:PML "MSDchem" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:17774 [Term] id: CHEBI:35266 name: L-2-succinylamino-6-oxoheptanedioic acid alt_id: CHEBI:7340 alt_id: CHEBI:21790 synonym: "(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Succinyl-2-amino-6-oxo-L-pimelic acid" RELATED [KEGG COMPOUND:] synonym: "N-Succinyl-epsilon-keto-L-aminopimelic acid" RELATED [KEGG COMPOUND:] synonym: "C11H15NO8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1/f/h12,15,17,19H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04462 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15685 relationship: has_functional_parent CHEBI:30531 [Term] id: CHEBI:37259 name: 3-oxopimelic acid synonym: "3-Ketoheptanedioic acid" RELATED [ChemIDplus:] synonym: "3-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O5" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1608-78-2 "CAS Registry Number" xref: Beilstein:1777790 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30531 [Term] id: CHEBI:36172 name: carboxy monocarboxylic acids is_a: CHEBI:35692 [Term] id: CHEBI:36166 name: 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid is_a: CHEBI:36172 [Term] id: CHEBI:17333 name: chorismic acid alt_id: CHEBI:23227 alt_id: CHEBI:3677 synonym: "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "Chorismic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:2217365 "Beilstein Registry Number" xref: Beilstein:5038108 "Beilstein Registry Number" xref: ChemIDplus:617-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00251 "KEGG COMPOUND" is_a: CHEBI:36166 relationship: is_conjugate_acid_of CHEBI:29748 [Term] id: CHEBI:18198 name: 4-amino-4-deoxychorismic acid alt_id: CHEBI:1943 synonym: "(3R,4R)-4-amino-3-[(1-carboxyethenyl)oxy]cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ADC" RELATED [KEGG COMPOUND:] synonym: "C10H11NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11355 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35181 relationship: has_functional_parent CHEBI:17333 [Term] id: CHEBI:17582 name: isochorismic acid alt_id: CHEBI:24883 alt_id: CHEBI:5997 alt_id: CHEBI:14464 synonym: "(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Isochorismic acid" EXACT [KEGG COMPOUND:] synonym: "C10H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:2943868 "Beilstein Registry Number" xref: KEGG COMPOUND:C00885 "KEGG COMPOUND" is_a: CHEBI:36166 relationship: is_conjugate_acid_of CHEBI:29780 [Term] id: CHEBI:40580 name: (3R,4R)-1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-3-[(5S)-5-amino-5-carboxypentanamido]-4-sulfanylazetidin-2-one is_a: CHEBI:36172 is_a: CHEBI:38777 [Term] id: CHEBI:41824 name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid is_a: CHEBI:46813 is_a: CHEBI:36172 [Term] id: CHEBI:41254 name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is_a: CHEBI:36055 is_a: CHEBI:36172 [Term] id: CHEBI:40145 name: 6-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid is_a: CHEBI:48591 is_a: CHEBI:48588 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:48719 is_a: CHEBI:36172 [Term] id: CHEBI:43092 name: (2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:49302 is_a: CHEBI:48875 [Term] id: CHEBI:40779 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:36172 [Term] id: CHEBI:40756 name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:36172 is_a: CHEBI:48875 [Term] id: CHEBI:43502 name: 2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]-1,2-thiazole-4-carboxylic acid 3,3-dioxide is_a: CHEBI:48903 is_a: CHEBI:36172 [Term] id: CHEBI:41857 name: (7S)-2-[(carboxycarbonyl)amino]-7-\{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl\}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid is_a: CHEBI:48910 is_a: CHEBI:36172 is_a: CHEBI:37947 [Term] id: CHEBI:36174 name: octenedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:36279 name: oct-2-enedioic acid is_a: CHEBI:36174 [Term] id: CHEBI:36176 name: thiazolidinedicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:35622 [Term] id: CHEBI:19686 name: 2-methylthiazolidine-2,4-dicarboxylic acid is_a: CHEBI:36176 [Term] id: CHEBI:36186 name: cyclobutanedicarboxylic acids is_a: CHEBI:35692 [Term] id: CHEBI:35691 name: cyclobutane-1,1-dicarboxylic acid synonym: "1,1-cyclobutanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "H2cbdca" RELATED [IUPAC:] synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CCC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:2046031 "Beilstein Registry Number" xref: ChemIDplus:5445-51-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5445-51-2 "CAS Registry Number" xref: Gmelin:82590 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35694 is_a: CHEBI:36186 [Term] id: CHEBI:26094 name: benzenedicarboxylic acid synonym: "benzenedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:29069 name: phthalic acid alt_id: CHEBI:14832 alt_id: CHEBI:8174 alt_id: CHEBI:26093 alt_id: CHEBI:44902 synonym: "o-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phthalic acid" EXACT [IntEnz:] synonym: "1,2-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Phthalic acid" EXACT [KEGG COMPOUND:] synonym: "PHTHALIC ACID" EXACT [MSDchem:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Gmelin:27343 "Gmelin Registry Number" xref: Beilstein:608199 "Beilstein Registry Number" xref: ChemIDplus:88-99-3 "CAS Registry Number" xref: NIST Chemistry WebBook:88-99-3 "CAS Registry Number" xref: KEGG COMPOUND:88-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C01606 "KEGG COMPOUND" xref: MSDchem:PHT "MSDchem" relationship: is_conjugate_acid_of CHEBI:17563 is_a: CHEBI:26094 [Term] id: CHEBI:27600 name: 4-hydroxyphthalic acid alt_id: CHEBI:20427 alt_id: CHEBI:1882 relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:17416 name: 3,4-dihydroxyphthalic acid alt_id: CHEBI:19892 alt_id: CHEBI:11699 alt_id: CHEBI:1388 synonym: "3,4-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxyphthalic acid" EXACT [IntEnz:] synonym: "3,4-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=C(C(O)=O)C(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03223 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:17199 name: 4,5-dihydroxyphthalic acid alt_id: CHEBI:11924 alt_id: CHEBI:1746 alt_id: CHEBI:20273 synonym: "4,5-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroxyphthalic acid" EXACT [IntEnz:] synonym: "4,5-Dihydroxyphthalate" RELATED [KEGG COMPOUND:] synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=C(O)C=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:63958-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C03233 "KEGG COMPOUND" xref: ChEBI:c0183 "UM-BBD compID" relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:9336 name: sulfathalidine is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:35735 relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:38799 name: phthalamide synonym: "1,2-benzenedicarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "o-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "o-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "o-phthalic acid diamide" RELATED [ChemIDplus:] synonym: "benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phthaldiamide" RELATED [ChemIDplus:] synonym: "phthalic acid diamide" RELATED [ChemIDplus:] synonym: "phthalic diamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccccc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1868220 "Beilstein Registry Number" xref: Gmelin:1998563 "Gmelin Registry Number" xref: ChemIDplus:88-96-0 "CAS Registry Number" xref: NIST Chemistry WebBook:88-96-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:29069 is_a: CHEBI:38800 [Term] id: CHEBI:38798 name: flubendiamide synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}benzene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide" RELATED [IUPAC:] synonym: "flubendiamide" EXACT [ChemIDplus:] synonym: "C23H22F7IN2O4S" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)/f/h32-33H" RELATED InChI [ChEBI:] xref: ChemIDplus:272451-65-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:38799 is_a: CHEBI:38804 is_a: CHEBI:38809 [Term] id: CHEBI:28900 name: N-alkylphthalic monoamides alt_id: CHEBI:8175 alt_id: CHEBI:13670 alt_id: CHEBI:26097 synonym: "Phthalyl (N substituted) amide" RELATED [KEGG COMPOUND:] synonym: "Phthalylamide" RELATED [KEGG COMPOUND:] synonym: "phthalylamide" RELATED [IntEnz:] synonym: "C8H6NO3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06374 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:29069 [Term] id: CHEBI:15702 name: terephthalic acid alt_id: CHEBI:9452 alt_id: CHEBI:26870 synonym: "p-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "TPA" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "terephthalic acid" EXACT [IUPAC:] synonym: "1,4-Benzenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Terephthalic acid" EXACT [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:100-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:100-21-0 "CAS Registry Number" xref: Beilstein:1909333 "Beilstein Registry Number" xref: Gmelin:50561 "Gmelin Registry Number" xref: KEGG COMPOUND:100-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C06337 "KEGG COMPOUND" is_a: CHEBI:26094 relationship: is_conjugate_acid_of CHEBI:30043 [Term] id: CHEBI:38802 name: terephthalamide synonym: "1,4-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "p-carbamoylbenzamide" RELATED [NIST Chemistry WebBook:] synonym: "p-phthalamide" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,4-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "terephthalamide" EXACT IUPAC_NAME [IUPAC:] synonym: "terephthaldiamide" RELATED [ChemIDplus:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1ccc(cc1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2045548 "Beilstein Registry Number" xref: ChemIDplus:3010-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3010-82-0 "CAS Registry Number" is_a: CHEBI:38800 relationship: has_functional_parent CHEBI:15702 [Term] id: CHEBI:30802 name: isophthalic acid synonym: "m-benzenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "IPA" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:121-91-5 "CAS Registry Number" xref: NIST Chemistry WebBook:121-91-5 "CAS Registry Number" xref: Beilstein:1909332 "Beilstein Registry Number" xref: Gmelin:27618 "Gmelin Registry Number" is_a: CHEBI:26094 [Term] id: CHEBI:19643 name: 2-hydroxyisophthalic acid relationship: has_functional_parent CHEBI:30802 [Term] id: CHEBI:38218 name: isophthalonitrile synonym: "1,3-Benzenedicarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "3-Cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "IPN" RELATED [NIST Chemistry WebBook:] synonym: "Isophthalodinitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Dicyanobenzene" RELATED [ChemIDplus:] synonym: "C8H4N2" RELATED FORMULA [ChemIDplus:] synonym: "N#Cc1cccc(c1)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:2038364 "Beilstein Registry Number" xref: ChemIDplus:626-17-5 "CAS Registry Number" xref: NIST Chemistry WebBook:626-17-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:30802 is_a: CHEBI:18379 [Term] id: CHEBI:3639 name: chlorothalonil synonym: "1,3-Dicyanotetrachlorobenzene" RELATED [ChemIDplus:] synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" RELATED [ChemIDplus:] synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorothalonil" EXACT [KEGG COMPOUND:] synonym: "Daconil" RELATED [KEGG COMPOUND:] synonym: "Tetrachloroisophthalonitrile" RELATED [KEGG COMPOUND:] synonym: "m-TCPN" RELATED [ChemIDplus:] synonym: "m-Tetrachlorophthalonitrile" RELATED [ChemIDplus:] synonym: "meta-TCPN" RELATED [ChemIDplus:] synonym: "meta-Tetrachlorophthalodinitrile" RELATED [ChemIDplus:] synonym: "C8Cl4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1897-45-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1897-45-6 "CAS Registry Number" xref: Beilstein:1978326 "Beilstein Registry Number" xref: KEGG COMPOUND:C11037 "KEGG COMPOUND" is_a: CHEBI:24127 relationship: has_functional_parent CHEBI:38218 is_a: CHEBI:36683 [Term] id: CHEBI:38801 name: isophthalamide synonym: "1,3-benzenedicarboxamide" RELATED [ChemIDplus:] synonym: "m-carbamoylbenzamide" RELATED [ChemIDplus:] synonym: "m-phthalamide" RELATED [ChemIDplus:] synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "isophthalamide" EXACT [NIST Chemistry WebBook:] synonym: "isophthaldiamide" RELATED [ChemIDplus:] synonym: "isophthalic acid diamide" RELATED [ChemIDplus:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)c1cccc(c1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1740-57-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1740-57-4 "CAS Registry Number" xref: ChemIDplus:2045544 "Beilstein Registry Number" is_a: CHEBI:38800 relationship: has_functional_parent CHEBI:30802 [Term] id: CHEBI:47573 name: N-\{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl\}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide relationship: has_functional_parent CHEBI:38801 is_a: CHEBI:38261 is_a: CHEBI:37143 is_a: CHEBI:35358 [Term] id: CHEBI:36194 name: cyclohexadienedicarboxylic acids is_a: CHEBI:35692 [Term] id: CHEBI:15564 name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid alt_id: CHEBI:10828 alt_id: CHEBI:12796 alt_id: CHEBI:217 alt_id: CHEBI:10892 alt_id: CHEBI:18573 alt_id: CHEBI:23295 synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [IntEnz:] synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [IntEnz:] synonym: "(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "Terephthalate-1,2-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [IntEnz:] synonym: "(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" RELATED [ChEBI:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:161578-47-8 "CAS Registry Number" xref: KEGG COMPOUND:C06318 "KEGG COMPOUND" xref: ChEBI:c0185 "UM-BBD compID" is_a: CHEBI:36194 [Term] id: CHEBI:17692 name: cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid alt_id: CHEBI:12804 alt_id: CHEBI:10476 alt_id: CHEBI:26091 synonym: "rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT [IntEnz:] synonym: "Phthalate-4,5-cis-dihydrodiol" RELATED [KEGG COMPOUND:] synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:130073-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C04783 "KEGG COMPOUND" xref: ChEBI:c0182 "UM-BBD compID" is_a: CHEBI:36194 [Term] id: CHEBI:36197 name: pyrandicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:26407 [Term] id: CHEBI:17872 name: 2-oxo-2H-pyran-4,6-dicarboxylic acid alt_id: CHEBI:19774 alt_id: CHEBI:1275 alt_id: CHEBI:11655 synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyrone-4,6-dicarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-oxo-2H-pyran-4,6-dicarboxylic acid" EXACT [IntEnz:] synonym: "C7H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(=CC(=O)O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03671 "KEGG COMPOUND" is_a: CHEBI:36197 [Term] id: CHEBI:28383 name: alpha,omega-dicarboxylic acids alt_id: CHEBI:13780 alt_id: CHEBI:22361 alt_id: CHEBI:10197 synonym: "alphaomega-dicarboxylic acid" RELATED [IntEnz:] synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "alpha,omega-Dicarboxylic acid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C04025 "KEGG COMPOUND" is_a: CHEBI:35692 [Term] id: CHEBI:41865 name: sebacic acid alt_id: CHEBI:41860 alt_id: CHEBI:9071 synonym: "SEBACIC ACID" EXACT [MSDchem:] synonym: "1,10-decanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Decanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Sebacic acid" EXACT [KEGG COMPOUND:] synonym: "Sebacinsaeure" RELATED [ChEBI:] synonym: "decanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] xref: MSDchem:DEC "MSDchem" xref: Gmelin:102423 "Gmelin Registry Number" xref: ChemIDplus:111-20-6 "CAS Registry Number" xref: KEGG COMPOUND:111-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:111-20-6 "CAS Registry Number" xref: ChemIDplus:1210591 "Beilstein Registry Number" xref: KEGG COMPOUND:C08277 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:41808 is_a: CHEBI:28383 [Term] id: CHEBI:30794 name: malonic acid alt_id: CHEBI:6660 alt_id: CHEBI:25132 alt_id: CHEBI:44060 synonym: "H2malo" RELATED [IUPAC:] synonym: "HOOC-CH2-COOH" RELATED [IUPAC:] synonym: "malonic acid" EXACT [IntEnz:] synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Malonic acid" EXACT [KEGG COMPOUND:] synonym: "Propanedioic acid" RELATED [KEGG COMPOUND:] synonym: "MALONIC ACID" EXACT [MSDchem:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)" RELATED InChI [ChEBI:] xref: ChemIDplus:141-82-2 "CAS Registry Number" xref: NIST Chemistry WebBook:141-82-2 "CAS Registry Number" xref: Beilstein:1751370 "Beilstein Registry Number" xref: Gmelin:2550 "Gmelin Registry Number" xref: KEGG COMPOUND:141-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C00383 "KEGG COMPOUND" xref: MSDchem:MLA "MSDchem" is_a: CHEBI:28383 [Term] id: CHEBI:16513 name: hydroxymalonic acid alt_id: CHEBI:19646 alt_id: CHEBI:1163 alt_id: CHEBI:5808 alt_id: CHEBI:26851 synonym: "2-hydroxypropanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxypropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxymalonic acid" RELATED [KEGG COMPOUND:] synonym: "2-Tartronic acid" RELATED [KEGG COMPOUND:] synonym: "Hydroxymalonic acid" EXACT [KEGG COMPOUND:] synonym: "Tartronic acid" RELATED [KEGG COMPOUND:] synonym: "C3H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] xref: Beilstein:1209791 "Beilstein Registry Number" xref: ChemIDplus:80-69-3 "CAS Registry Number" xref: NIST Chemistry WebBook:80-69-3 "CAS Registry Number" xref: Gmelin:82430 "Gmelin Registry Number" xref: KEGG COMPOUND:C02500 "KEGG COMPOUND" xref: KEGG COMPOUND:80-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C02287 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 relationship: is_conjugate_base_of CHEBI:17649 [Term] id: CHEBI:30860 name: methylmalonic acid alt_id: CHEBI:6881 alt_id: CHEBI:25319 alt_id: CHEBI:42270 synonym: "2-methylmalonic acid" RELATED [NIST Chemistry WebBook:] synonym: "methylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylmalonic acid" EXACT [KEGG COMPOUND:] synonym: "METHYLMALONIC ACID" EXACT [MSDchem:] synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1756084 "Beilstein Registry Number" xref: Gmelin:50008 "Gmelin Registry Number" xref: ChemIDplus:516-05-2 "CAS Registry Number" xref: NIST Chemistry WebBook:516-05-2 "CAS Registry Number" xref: KEGG COMPOUND:516-05-2 "CAS Registry Number" xref: KEGG COMPOUND:C02170 "KEGG COMPOUND" xref: MSDchem:DXX "MSDchem" relationship: has_functional_parent CHEBI:30794 relationship: is_conjugate_acid_of CHEBI:17453 [Term] id: CHEBI:15849 name: aryl(methyl)malonic acids alt_id: CHEBI:19477 alt_id: CHEBI:1024 alt_id: CHEBI:11528 synonym: "2-Aryl-2-methylmalonate" RELATED [KEGG COMPOUND:] synonym: "2-aryl-2-methylmalonic acid" RELATED [IntEnz:] synonym: "C4H5O4R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC([*])(C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06388 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30860 [Term] id: CHEBI:49099 name: methyl(phenyl)malonic acid synonym: "methyl(phenyl)propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1961064 "Beilstein Registry Number" is_a: CHEBI:15849 [Term] id: CHEBI:33186 name: malononitrile synonym: "Malonsaeuredinitril" RELATED [ChEBI:] synonym: "dicyanmethane" RELATED [ChemIDplus:] synonym: "dicyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "propanedinitrile" RELATED [NIST Chemistry WebBook:] synonym: "C3H2N2" RELATED FORMULA [ChEBI:] synonym: "N#CCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2N2/c4-2-1-3-5/h1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:109-77-3 "CAS Registry Number" xref: NIST Chemistry WebBook:109-77-3 "CAS Registry Number" xref: Gmelin:1303 "Gmelin Registry Number" xref: Beilstein:773697 "Beilstein Registry Number" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:33187 name: oxomalononitrile synonym: "NC-CO-CN" RELATED [IUPAC:] synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "mesoxalonitrile" RELATED [ChemIDplus:] synonym: "oxomalononitrile" EXACT [IUPAC:] synonym: "oxopropanedinitrile" RELATED [NIST Chemistry WebBook:] synonym: "C3N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3N2O/c4-1-3(6)2-5" RELATED InChI [ChEBI:] xref: ChemIDplus:1115-12-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1115-12-4 "CAS Registry Number" xref: Beilstein:1699394 "Beilstein Registry Number" xref: Gmelin:217598 "Gmelin Registry Number" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:33186 [Term] id: CHEBI:33189 name: hydrazonomalononitrile synonym: "NC-C(=NNH2)-CN" RELATED [IUPAC:] synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2N4" RELATED FORMULA [ChEBI:] synonym: "N\\N=C(/C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2N4/c4-1-3(2-5)7-6/h6H2" RELATED InChI [ChEBI:] xref: Beilstein:1903731 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:33187 is_a: CHEBI:18379 is_a: CHEBI:38532 [Term] id: CHEBI:3259 name: CCCP synonym: "(3-chlorophenyl)hydrazonomalononitrile" RELATED [ChemIDplus:] synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CCCP" EXACT [KEGG COMPOUND:] synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" RELATED [KEGG COMPOUND:] synonym: "[(3-chlorophenyl)hydrazono]malononitrile" RELATED [ChemIDplus:] synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" RELATED [ChemIDplus:] synonym: "carbonylcyanide-3-chlorophenylhydrazone" RELATED [ChemIDplus:] synonym: "C9H5ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(N\\N=C(C#N)C#N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" RELATED InChI [ChEBI:] xref: ChemIDplus:1842102 "Beilstein Registry Number" xref: ChemIDplus:555-60-2 "CAS Registry Number" xref: KEGG COMPOUND:555-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C11164 "KEGG COMPOUND" is_a: CHEBI:18379 relationship: has_functional_parent CHEBI:33189 is_a: CHEBI:38532 [Term] id: CHEBI:48537 name: malonamide is_a: CHEBI:35779 relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:47538 name: N-(3-\{[5-bromo-2-(\{3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl\}amino)pyrimidin-4-yl]amino\}propyl)-2,2-dimethylmalonamide relationship: has_functional_parent CHEBI:48537 is_a: CHEBI:38338 is_a: CHEBI:46770 is_a: CHEBI:37141 is_a: CHEBI:47857 [Term] id: CHEBI:49049 name: 3-oxo-3-ureidopropanoic acid alt_id: CHEBI:49047 alt_id: CHEBI:49048 synonym: "3-Oxo-3-ureidopropanoate" RELATED [KEGG COMPOUND:] synonym: "Malonuric acid" RELATED [KEGG COMPOUND:] synonym: "3-(carbamoylamino)-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/f/h6,8H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:7525991 "Beilstein Registry Number" xref: KEGG COMPOUND:C15607 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30794 [Term] id: CHEBI:30832 name: adipic acid alt_id: CHEBI:2489 alt_id: CHEBI:22268 synonym: "1,4-butanedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "1,6-hexanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Adipinsaeure" RELATED [ChEBI:] synonym: "adipic acid" EXACT [IUPAC:] synonym: "adipinic acid" RELATED [NIST Chemistry WebBook:] synonym: "hexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1209788 "Beilstein Registry Number" xref: ChemIDplus:124-04-9 "CAS Registry Number" xref: NIST Chemistry WebBook:124-04-9 "CAS Registry Number" xref: Gmelin:3166 "Gmelin Registry Number" xref: KEGG COMPOUND:124-04-9 "CAS Registry Number" xref: KEGG COMPOUND:C06104 "KEGG COMPOUND" is_a: CHEBI:28383 relationship: is_conjugate_acid_of CHEBI:30833 [Term] id: CHEBI:17023 name: 2-hydroxyadipic acid alt_id: CHEBI:19627 alt_id: CHEBI:11590 alt_id: CHEBI:1145 synonym: "2-hydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxyadipic acid" EXACT [IntEnz:] synonym: "2-Hydroxyadipate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02360 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 [Term] id: CHEBI:37440 name: 3-oxoadipic acid synonym: "3-Oxoadipic acid" EXACT [KEGG COMPOUND:] synonym: "3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Ketoadipic acid" RELATED [ChemIDplus:] synonym: "beta-Oxoadipic acid" RELATED [ChemIDplus:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1775833 "Beilstein Registry Number" xref: ChemIDplus:689-31-6 "CAS Registry Number" xref: KEGG COMPOUND:C00846 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30832 relationship: is_conjugate_acid_of CHEBI:15775 [Term] id: CHEBI:48082 name: hexanedioyl relationship: is_substituent_group_from CHEBI:30832 [Term] id: CHEBI:9300 name: suberic acid synonym: "1,6-Hexanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,6-dicarboxyhexane" RELATED [NIST Chemistry WebBook:] synonym: "1,8-Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Cork acid" RELATED [KEGG COMPOUND:] synonym: "Korksaeure" RELATED [ChEBI:] synonym: "Octanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Oktandisaeure" RELATED [ChEBI:] synonym: "Suberic acid" EXACT [KEGG COMPOUND:] synonym: "Suberinsaeure" RELATED [ChEBI:] synonym: "hexamethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "octane-1,8-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "octanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:1210161 "Beilstein Registry Number" xref: ChemIDplus:505-48-6 "CAS Registry Number" xref: KEGG COMPOUND:505-48-6 "CAS Registry Number" xref: NIST Chemistry WebBook:505-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C08278 "KEGG COMPOUND" is_a: CHEBI:28383 [Term] id: CHEBI:48131 name: azelaic acid alt_id: CHEBI:40912 alt_id: CHEBI:2949 synonym: "AZELAIC ACID" EXACT [MSDchem:] synonym: "1,7-Heptanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1,7-dicarboxyheptane" RELATED [NIST Chemistry WebBook:] synonym: "1,9-nonanedioic acid" RELATED [ChemIDplus:] synonym: "n-nonanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Azelaic acid" EXACT [KEGG COMPOUND:] synonym: "Azelainsaeure" RELATED [ChEBI:] synonym: "Nonandisaeure" RELATED [ChEBI:] synonym: "Nonanedioic acid" RELATED [KEGG COMPOUND:] synonym: "acide azelaique" RELATED [ChemIDplus:] synonym: "acidum azelaicum" RELATED [ChemIDplus:] synonym: "anchoic acid" RELATED [NIST Chemistry WebBook:] synonym: "lepargylic acid" RELATED [ChemIDplus:] synonym: "nonanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H" RELATED InChI [ChEBI:] xref: MSDchem:AZ1 "MSDchem" xref: ChemIDplus:1101094 "Beilstein Registry Number" xref: ChemIDplus:123-99-9 "CAS Registry Number" xref: KEGG COMPOUND:123-99-9 "CAS Registry Number" xref: NIST Chemistry WebBook:123-99-9 "CAS Registry Number" xref: Gmelin:261342 "Gmelin Registry Number" xref: KEGG COMPOUND:C08261 "KEGG COMPOUND" is_a: CHEBI:28383 [Term] id: CHEBI:4676 name: dodecanedioic acid synonym: "1,10-decanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "1,10-dicarboxydecane" RELATED [ChemIDplus:] synonym: "1,12-dodecanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dodecanedioic acid" EXACT [KEGG COMPOUND:] synonym: "decamethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "dodecanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCCCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: Beilstein:1782580 "Beilstein Registry Number" xref: Gmelin:261693 "Gmelin Registry Number" xref: ChemIDplus:693-23-2 "CAS Registry Number" xref: KEGG COMPOUND:693-23-2 "CAS Registry Number" xref: NIST Chemistry WebBook:693-23-2 "CAS Registry Number" xref: KEGG COMPOUND:C02678 "KEGG COMPOUND" is_a: CHEBI:28383 [Term] id: CHEBI:17859 name: glutaric acid alt_id: CHEBI:5434 alt_id: CHEBI:24330 alt_id: CHEBI:43097 synonym: "1,5-pentanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "Glutarsaeure" RELATED [ChEBI:] synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Propanedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Glutaric acid" EXACT [KEGG COMPOUND:] synonym: "Pentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "GLUTARIC ACID" EXACT [MSDchem:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:110-94-1 "CAS Registry Number" xref: NIST Chemistry WebBook:110-94-1 "CAS Registry Number" xref: Beilstein:1209725 "Beilstein Registry Number" xref: Gmelin:26809 "Gmelin Registry Number" xref: KEGG COMPOUND:110-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C00489 "KEGG COMPOUND" xref: MSDchem:GUA "MSDchem" relationship: is_conjugate_acid_of CHEBI:35907 is_a: CHEBI:28383 [Term] id: CHEBI:17084 name: 2-hydroxyglutaric acid alt_id: CHEBI:1160 synonym: "2-hydroxyglutaric acid" EXACT [ChemIDplus:] synonym: "2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1723805 "Beilstein Registry Number" xref: ChemIDplus:2889-31-8 "CAS Registry Number" xref: KEGG COMPOUND:2889-31-8 "CAS Registry Number" xref: KEGG COMPOUND:C02630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:36149 [Term] id: CHEBI:32796 name: (R)-2-hydroxyglutaric acid alt_id: CHEBI:339 alt_id: CHEBI:18651 alt_id: CHEBI:310 synonym: "(2R)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:1723806 "Beilstein Registry Number" xref: KEGG COMPOUND:C02911 "KEGG COMPOUND" xref: KEGG COMPOUND:C01087 "KEGG COMPOUND" is_a: CHEBI:17084 relationship: is_enantiomer_of CHEBI:32797 [Term] id: CHEBI:32797 name: (S)-2-hydroxyglutaric acid alt_id: CHEBI:18739 alt_id: CHEBI:380 synonym: "(2S)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxyglutarate" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:1218919 "Gmelin Registry Number" xref: Beilstein:1723807 "Beilstein Registry Number" xref: KEGG COMPOUND:13095-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C03196 "KEGG COMPOUND" is_a: CHEBI:17084 relationship: is_enantiomer_of CHEBI:32796 [Term] id: CHEBI:24326 name: glutaramic acid synonym: "4-(aminocarbonyl)butanoic acid" RELATED [IUPAC:] synonym: "4-carbamoylbutanoic acid" RELATED [IUPAC:] synonym: "5-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "glutaramic acid" EXACT [ChemIDplus:] synonym: "C5H9NO3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/f/h8H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:1759038 "Beilstein Registry Number" xref: ChemIDplus:25335-74-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17859 relationship: is_conjugate_acid_of CHEBI:35908 [Term] id: CHEBI:24325 name: glutaramates is_a: CHEBI:24326 [Term] id: CHEBI:30882 name: 2-oxoglutaramic acid alt_id: CHEBI:19747 alt_id: CHEBI:1252 synonym: "5-amino-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxoglutaramic acid" EXACT [KEGG COMPOUND:] synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/f/h9H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:2354281 "Beilstein Registry Number" xref: KEGG COMPOUND:C00940 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24326 is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:16769 [Term] id: CHEBI:37041 name: N-methyl-2-oxoglutaramic acid alt_id: CHEBI:7306 alt_id: CHEBI:21750 synonym: "N-Methyl-2-oxoglutaramate" RELATED [KEGG COMPOUND:] synonym: "5-(methylamino)-2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(=O)CCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/f/h7,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03623 "KEGG COMPOUND" xref: Beilstein:1776489 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30882 relationship: is_conjugate_acid_of CHEBI:17738 is_a: CHEBI:35910 [Term] id: CHEBI:30883 name: 4-oxoglutaramic acid alt_id: CHEBI:1922 alt_id: CHEBI:20467 synonym: "5-amino-4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:1766302 "Beilstein Registry Number" xref: KEGG COMPOUND:C05572 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:24326 is_a: CHEBI:35950 relationship: is_conjugate_acid_of CHEBI:27467 [Term] id: CHEBI:17207 name: 2-methylideneglutaric acid alt_id: CHEBI:19699 alt_id: CHEBI:11621 alt_id: CHEBI:1205 synonym: "2-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylideneglutaric acid" EXACT [IntEnz:] synonym: "2-Methyleneglutarate" RELATED [KEGG COMPOUND:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02930 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:16831 name: 3-hydroxy-3-methylglutaric acid alt_id: CHEBI:391 alt_id: CHEBI:20043 alt_id: CHEBI:11044 alt_id: CHEBI:43804 alt_id: CHEBI:18746 alt_id: CHEBI:1524 synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxy-beta-methylglutaric acid" RELATED [ChEBI:] synonym: "meglutol" RELATED [ChemIDplus:] synonym: "(S)-3-Hydroxy-3-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Meglutol" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" RELATED [MSDchem:] synonym: "3-Hydroxy-3-methylpentanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Dicrotalic acid" RELATED [KEGG COMPOUND:] synonym: "Meglutol" RELATED [KEGG COMPOUND:] synonym: "beta-Hydroxy-beta-methylglutaric acid" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] xref: Beilstein:1769194 "Beilstein Registry Number" xref: ChemIDplus:503-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C04032 "KEGG COMPOUND" xref: MSDchem:MAH "MSDchem" xref: KEGG COMPOUND:503-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C03761 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30920 relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:47236 name: (2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy\}propyl)pentanedioate relationship: has_functional_parent CHEBI:17859 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:49075 name: 2-formylglutaric acid synonym: "2-Formylglutarate" RELATED [KEGG COMPOUND:] synonym: "2-formylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16159 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:49077 name: 2-hydroxymethylglutaric acid synonym: "2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OCC(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:17859 [Term] id: CHEBI:49076 name: (S)-2-hydroxymethylglutaric acid synonym: "(2S)-2-(hydroxymethyl)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-(Hydroxymethyl)glutarate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C16390 "KEGG COMPOUND" is_a: CHEBI:49077 relationship: is_enantiomer_of CHEBI:49078 [Term] id: CHEBI:49078 name: (R)-2-hydroxymethylglutaric acid synonym: "(2R)-2-(hydroxymethyl)pentanedioic acid" RELATED [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] is_a: CHEBI:49077 relationship: is_enantiomer_of CHEBI:49076 [Term] id: CHEBI:15741 name: succinic acid alt_id: CHEBI:26807 alt_id: CHEBI:45639 alt_id: CHEBI:22943 alt_id: CHEBI:9304 synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus:] synonym: "Bernsteinsaeure" RELATED [ChEBI:] synonym: "Butandisaeure" RELATED [ChemIDplus:] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC:] synonym: "acide butanedioique" RELATED [ChEBI:] synonym: "acide succinique" RELATED [ChEBI:] synonym: "acidum succinicum" RELATED [ChemIDplus:] synonym: "amber acid" RELATED [NIST Chemistry WebBook:] synonym: "asuccin" RELATED [NIST Chemistry WebBook:] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "spirit of amber" RELATED [ChEBI:] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SUCCINIC ACID" EXACT [MSDchem:] synonym: "Butanedionic acid" RELATED [KEGG COMPOUND:] synonym: "Ethylenesuccinic acid" RELATED [KEGG COMPOUND:] synonym: "Succinic acid" EXACT [KEGG COMPOUND:] synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:110-15-6 "CAS Registry Number" xref: NIST Chemistry WebBook:110-15-6 "CAS Registry Number" xref: Beilstein:1754069 "Beilstein Registry Number" xref: Gmelin:2785 "Gmelin Registry Number" xref: MSDchem:SIN "MSDchem" xref: KEGG COMPOUND:110-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C00042 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30031 is_a: CHEBI:28383 [Term] id: CHEBI:16216 name: 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid alt_id: CHEBI:972 alt_id: CHEBI:11475 alt_id: CHEBI:11472 alt_id: CHEBI:19412 synonym: "2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate" RELATED [KEGG COMPOUND:] synonym: "2-(Hydroxymethyl)-3-(acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "3-(acetamidomethylene)-2-(hydroxymethyl)succinic acid" RELATED [IntEnz:] synonym: "C8H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NC=C(C(CO)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/f/h9,12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04690 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:19418 [Term] id: CHEBI:16253 name: 2-(acetamidomethylidene)succinic acid alt_id: CHEBI:11473 alt_id: CHEBI:19413 alt_id: CHEBI:970 synonym: "2-(acetamidomethylidene)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(acetamidomethylene)succinic acid" RELATED [IntEnz:] synonym: "2-(Acetamidomethylene)succinate" RELATED [KEGG COMPOUND:] synonym: "C7H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N\\C=C(\\CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01215 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:16093 name: 2-methylene-3-methylsuccinic acid alt_id: CHEBI:14601 alt_id: CHEBI:19698 alt_id: CHEBI:6878 alt_id: CHEBI:11620 synonym: "2-methyl-3-methylidenebutanedoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylene-3-methylsuccinate" RELATED [KEGG COMPOUND:] synonym: "Methylitaconate" RELATED [KEGG COMPOUND:] synonym: "2-methylene-3-methylsuccinic acid" EXACT [IntEnz:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02295 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:16054 name: 2-benzylsuccinic acid alt_id: CHEBI:3059 alt_id: CHEBI:22751 alt_id: CHEBI:13891 synonym: "(phenylmethyl)butanedioic acid" RELATED [ChemIDplus:] synonym: "2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-benzylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-carboxybenzenebutanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzylsuccinic acid" RELATED [ChemIDplus:] synonym: "Benzylsuccinate" RELATED [KEGG COMPOUND:] synonym: "D,L-Benzylsuccinic Acid" RELATED [KEGG COMPOUND:] synonym: "2-benzylsuccinic acid" EXACT [IntEnz:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:1966188 "Beilstein Registry Number" xref: ChemIDplus:884-33-3 "CAS Registry Number" xref: KEGG COMPOUND:884-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:884-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C09816 "KEGG COMPOUND" xref: ChEBI:c0340 "UM-BBD compID" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:41241 name: (R)-2-benzylsuccinic acid alt_id: CHEBI:10969 alt_id: CHEBI:41240 synonym: "(2R)-2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-benzylsuccinic acid" RELATED [IUPAC:] synonym: "(R)-2-benzylsuccinate" RELATED [IntEnz:] synonym: "L-BENZYLSUCCINIC ACID" RELATED [MSDchem:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:3203120 "Beilstein Registry Number" xref: MSDchem:BZS "MSDchem" is_a: CHEBI:16054 [Term] id: CHEBI:17040 name: (carboxymethoxy)succinic acid alt_id: CHEBI:23032 alt_id: CHEBI:13946 alt_id: CHEBI:3409 synonym: "2-(carboxymethoxy)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(carboxymethoxy)succinic acid" EXACT [IntEnz:] synonym: "(Carboxymethoxy) succinic acid" RELATED [KEGG COMPOUND:] synonym: "Carboxymethyloxysuccinate" RELATED [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:38945-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C03600 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:30838 name: itaconic acid alt_id: CHEBI:6074 alt_id: CHEBI:24933 synonym: "2-methylenesuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylidenebutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-propene-1,2-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "methylenebutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "propylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Itaconic acid" EXACT [KEGG COMPOUND:] synonym: "Methylenesuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:1759501 "Beilstein Registry Number" xref: Gmelin:240640 "Gmelin Registry Number" xref: ChemIDplus:97-65-4 "CAS Registry Number" xref: NIST Chemistry WebBook:97-65-4 "CAS Registry Number" xref: KEGG COMPOUND:97-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C00490 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:17240 [Term] id: CHEBI:15900 name: trans-2,3-epoxysuccinic acid alt_id: CHEBI:12860 alt_id: CHEBI:10707 alt_id: CHEBI:27044 synonym: "rel-(2R,3R)-oxirane-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-epoxysuccinic acid" EXACT [IntEnz:] synonym: "trans-2,3-Epoxysuccinate" RELATED [KEGG COMPOUND:] synonym: "trans-2,3-epoxysuccinate" RELATED [ChEBI:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1O[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03548 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:6650 name: malic acid synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aepfelsaeure" RELATED [ChEBI:] synonym: "H2mal" RELATED [IUPAC:] synonym: "Malic acid" EXACT [KEGG COMPOUND:] synonym: "apple acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1723539 "Beilstein Registry Number" xref: Gmelin:3325 "Gmelin Registry Number" xref: ChemIDplus:617-48-1 "CAS Registry Number" xref: KEGG COMPOUND:617-48-1 "CAS Registry Number" xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number" xref: KEGG COMPOUND:C00711 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:15595 is_a: CHEBI:50263 [Term] id: CHEBI:30796 name: (R)-malic acid alt_id: CHEBI:342 alt_id: CHEBI:42060 alt_id: CHEBI:18686 synonym: "(+)-D-malic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-malic acid" RELATED [ChEBI:] synonym: "D-Malic acid" RELATED [KEGG COMPOUND:] synonym: "2-HYDROXY-SUCCINIC ACID" RELATED [MSDchem:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1723540 "Beilstein Registry Number" xref: ChemIDplus:636-61-3 "CAS Registry Number" xref: NIST Chemistry WebBook:636-61-3 "CAS Registry Number" xref: KEGG COMPOUND:636-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C00497 "KEGG COMPOUND" xref: MSDchem:DMR "MSDchem" is_a: CHEBI:6650 relationship: is_conjugate_acid_of CHEBI:15588 [Term] id: CHEBI:30797 name: (S)-malic acid alt_id: CHEBI:423 alt_id: CHEBI:18785 synonym: "(2S)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-L-malic acid" RELATED [ChEBI:] synonym: "L-malic acid" RELATED [ChEBI:] synonym: "L-2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:] synonym: "L-Apple acid" RELATED [KEGG COMPOUND:] synonym: "L-Malic acid" RELATED [KEGG COMPOUND:] synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:1723541 "Beilstein Registry Number" xref: ChemIDplus:97-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:97-67-6 "CAS Registry Number" xref: KEGG COMPOUND:97-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C00149 "KEGG COMPOUND" is_a: CHEBI:6650 relationship: is_conjugate_acid_of CHEBI:15589 [Term] id: CHEBI:15584 name: citramalic acid alt_id: CHEBI:3725 alt_id: CHEBI:23319 synonym: "2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "2-methylmalic acid" RELATED [ChEBI:] synonym: "alpha-hydroxypyrotartaric acid" RELATED [ChEBI:] synonym: "citramalic acids" RELATED [ChEBI:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2306-22-1 "CAS Registry Number" xref: KEGG COMPOUND:C00815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:13997 [Term] id: CHEBI:15586 name: D-citramalic acid alt_id: CHEBI:18563 alt_id: CHEBI:315 synonym: "(2R)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "(2R)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(3R)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "D-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "D-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02612 "KEGG COMPOUND" is_a: CHEBI:15584 relationship: is_conjugate_acid_of CHEBI:30934 [Term] id: CHEBI:29003 name: L-citramalic acid alt_id: CHEBI:18570 alt_id: CHEBI:385 alt_id: CHEBI:415 alt_id: CHEBI:18776 synonym: "(2S)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-methylsuccinic acid" RELATED [ChEBI:] synonym: "L-citramalic acid" EXACT [IntEnz:] synonym: "(3S)-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "(3S)-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Methylmalic acid" RELATED [KEGG COMPOUND:] synonym: "L-Citramalic acid" EXACT [KEGG COMPOUND:] synonym: "L-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "S-Citramalic acid" RELATED [KEGG COMPOUND:] synonym: "S-alpha-Hydroxypyrotartaric acid" RELATED [KEGG COMPOUND:] synonym: "(S)-2-Hydroxy-2-methylsuccinic acid" RELATED [KEGG COMPOUND:] synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02614 "KEGG COMPOUND" xref: KEGG COMPOUND:6236-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C08645 "KEGG COMPOUND" is_a: CHEBI:15584 relationship: is_conjugate_base_of CHEBI:30936 [Term] id: CHEBI:15590 name: 2,3-dimethylmalic acid alt_id: CHEBI:889 alt_id: CHEBI:19323 alt_id: CHEBI:11430 synonym: "2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "2,3-dimethylmalic acid" EXACT [IntEnz:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:50263 [Term] id: CHEBI:15582 name: (2R,3S)-2,3-dimethylmalic acid alt_id: CHEBI:10857 alt_id: CHEBI:183 alt_id: CHEBI:18543 synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2,3-dimethylmalic acid" EXACT [IntEnz:] synonym: "(2R,3S)-2,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-2,3-dimethylmalate" RELATED [ChEBI:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](C(O)=O)[C@@](C)(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03652 "KEGG COMPOUND" is_a: CHEBI:15590 [Term] id: CHEBI:15587 name: (R)-3,3-dimethylmalic acid alt_id: CHEBI:18658 alt_id: CHEBI:317 alt_id: CHEBI:10978 synonym: "(3R)-3-hydroxy-2,2-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,3-dimethylmalate" RELATED [ChEBI:] synonym: "(R)-3,3-Dimethylmalate" RELATED [KEGG COMPOUND:] synonym: "(R)-3,3-dimethylmalic acid" EXACT [IntEnz:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01088 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:25312 name: 3-methylmalic acid relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:23948 name: erythro-3-methylmalic acid is_a: CHEBI:25312 [Term] id: CHEBI:27394 name: D-erythro-3-methylmalic acid alt_id: CHEBI:20924 alt_id: CHEBI:4271 is_a: CHEBI:23948 [Term] id: CHEBI:26982 name: threo-3-methylmalic acid is_a: CHEBI:25312 [Term] id: CHEBI:27736 name: D-threo-3-methylmalic acid alt_id: CHEBI:21104 alt_id: CHEBI:4281 is_a: CHEBI:26982 [Term] id: CHEBI:28456 name: L-threo-3-methylmalic acid alt_id: CHEBI:21400 alt_id: CHEBI:6335 is_a: CHEBI:26982 [Term] id: CHEBI:28635 name: 2-isopropylmalic acid alt_id: CHEBI:19667 alt_id: CHEBI:11580 alt_id: CHEBI:11763 synonym: "2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: ChEBI:C02504 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35129 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:35128 name: (2S)-2-isopropylmalic acid synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-hydroxy-2-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "(3S)-3-carboxy-3-hydroxyisocaproic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02504 "KEGG COMPOUND" is_a: CHEBI:28635 relationship: is_conjugate_acid_of CHEBI:1178 [Term] id: CHEBI:15583 name: (R)-2-ethylmalic acid alt_id: CHEBI:308 alt_id: CHEBI:18648 alt_id: CHEBI:10971 synonym: "(2R)-2-ethyl-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "(R)-2-ethylmalate" RELATED [ChEBI:] synonym: "(R)-2-ethylmalic acid" EXACT [IntEnz:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02488 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:15591 name: 3-ethylmalic acid alt_id: CHEBI:20017 alt_id: CHEBI:11795 alt_id: CHEBI:1501 synonym: "2-ethyl-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ethylmalate" RELATED [IntEnz:] synonym: "3-Ethylmalate" RELATED [KEGG COMPOUND:] synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01989 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:28652 name: 2-propylmalic acid alt_id: CHEBI:19771 alt_id: CHEBI:19770 alt_id: CHEBI:1270 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:27567 name: (R)-2-propylmalic acid alt_id: CHEBI:18647 alt_id: CHEBI:307 is_a: CHEBI:28652 [Term] id: CHEBI:30850 name: 3-propylmalic acid alt_id: CHEBI:20197 alt_id: CHEBI:1663 synonym: "2-hydroxy-3-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-propylmalic acid" EXACT [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02123 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:15594 [Term] id: CHEBI:35114 name: 3-isopropylmalic acid synonym: "2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)C(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:50263 relationship: is_conjugate_acid_of CHEBI:15592 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:43468 name: (2R,3S)-3-isopropylmalic acid alt_id: CHEBI:43465 alt_id: CHEBI:35122 synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinic acid" RELATED [ChEBI:] synonym: "(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid" RELATED [ChEBI:] synonym: "2-D-threo-hydroxy-3-carboxyisocaproic acid" RELATED [ChEBI:] synonym: "C7H12O5" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:35114 relationship: is_conjugate_acid_of CHEBI:35121 [Term] id: CHEBI:38705 name: thiomalic acid synonym: "2-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanylsuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-thiomalic acid" RELATED [ChemIDplus:] synonym: "alpha-mercaptosuccinic acid" RELATED [NIST Chemistry WebBook:] synonym: "mercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "monomercaptosuccinic acid" RELATED [ChemIDplus:] synonym: "thiomalic acid" EXACT [ChemIDplus:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1099858 "Beilstein Registry Number" xref: Gmelin:218084 "Gmelin Registry Number" xref: ChemIDplus:70-49-5 "CAS Registry Number" xref: NIST Chemistry WebBook:70-49-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:15741 is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:38708 [Term] id: CHEBI:38719 name: (R)-thiomalic acid synonym: "(2R)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "(2R)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1723545 "Beilstein Registry Number" xref: Gmelin:1828749 "Gmelin Registry Number" is_a: CHEBI:38705 relationship: is_enantiomer_of CHEBI:38720 [Term] id: CHEBI:38720 name: (S)-thiomalic acid synonym: "(2S)-2-mercaptosuccinic acid" RELATED [ChEBI:] synonym: "(2S)-2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](S)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1723546 "Beilstein Registry Number" xref: Gmelin:1828750 "Gmelin Registry Number" is_a: CHEBI:38705 relationship: is_enantiomer_of CHEBI:38719 [Term] id: CHEBI:38722 name: aurothiomalic acid synonym: "(1,2-dicarboxyethylthio)gold" RELATED [ChEBI:] synonym: "1,2-dicarboxyethanethiolatogold(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "aurothiomalate" RELATED [ChemIDplus:] synonym: "gold(1+) 1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercaptobutanedioic acid, monogold(1+) salt" RELATED [ChemIDplus:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(S[Au])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/fC4H5O4S.Au/h9h,5,7H;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1043252 "Gmelin Registry Number" xref: Gmelin:1288314 "Gmelin Registry Number" xref: Beilstein:4030297 "Beilstein Registry Number" xref: ChemIDplus:4846-27-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:38705 is_a: CHEBI:33971 [Term] id: CHEBI:38727 name: (S)-aurothiomalic acid synonym: "(1S)-1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(1,2-DICARBOXYETHYLTHIO)GOLD" RELATED [MSDchem:] synonym: "gold(1+) (1S)-1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C[C@H](S[Au])C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/t2-;/m0./s1/fC4H5O4S.Au/h9h,5,7H;/q-1;m" RELATED InChI [ChEBI:] xref: MSDchem:MYQ "MSDchem" is_a: CHEBI:38722 [Term] id: CHEBI:36595 name: succinic anhydride synonym: "2,5-diketotetrahydrofuran" RELATED [ChemIDplus:] synonym: "2,5-dioxotetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "Bernsteinsaeureanhydrid" RELATED [ChEBI:] synonym: "butanedioic anhydride" RELATED [ChemIDplus:] synonym: "dihydro-2,5-furandione" RELATED [NIST Chemistry WebBook:] synonym: "dihydrofuran-2,5-dione" RELATED [IUPAC:] synonym: "oxolane-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "succinic acid anhydride" RELATED [ChemIDplus:] synonym: "succinic anhydride" EXACT [ChemIDplus:] synonym: "succinyl anhydride" RELATED [ChemIDplus:] synonym: "succinyl oxide" RELATED [ChemIDplus:] synonym: "tetrahydro-2,5-dioxofuran" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-2,5-furandione" RELATED [ChemIDplus:] synonym: "C4H4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:108-30-5 "CAS Registry Number" xref: NIST Chemistry WebBook:108-30-5 "CAS Registry Number" xref: Beilstein:108441 "Beilstein Registry Number" xref: Gmelin:26581 "Gmelin Registry Number" is_a: CHEBI:36609 is_a: CHEBI:47022 relationship: has_functional_parent CHEBI:15741 [Term] id: CHEBI:1467 name: (2S)-2-isopropyl-3-oxosuccinic acid synonym: "(2S)-2-(1-methylethyl)-3-oxobutanedioic acid" RELATED [IUPAC:] synonym: "(2S)-2-isopropyl-3-oxosuccinic acid" EXACT [IntEnz:] synonym: "(2S)-3-oxo-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-Isopropyl-3-oxosuccinate" RELATED [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@H](C(O)=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15741 relationship: is_conjugate_acid_of CHEBI:17214 [Term] id: CHEBI:16995 name: oxalic acid alt_id: CHEBI:7811 alt_id: CHEBI:44583 alt_id: CHEBI:25730 synonym: "Ethandisaeure" RELATED [ChEBI:] synonym: "H2ox" RELATED [IUPAC:] synonym: "HOOCCOOH" RELATED [NIST Chemistry WebBook:] synonym: "Oxalsaeure" RELATED [ChEBI:] synonym: "ethane-1,2-dioic acid" RELATED [NIST Chemistry WebBook:] synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethanedioic acid" RELATED [KEGG COMPOUND:] synonym: "Oxalic acid" EXACT [KEGG COMPOUND:] synonym: "OXALIC ACID" EXACT [MSDchem:] synonym: "C2H2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" RELATED InChI [ChEBI:] xref: ChemIDplus:144-62-7 "CAS Registry Number" xref: NIST Chemistry WebBook:144-62-7 "CAS Registry Number" xref: Gmelin:2208 "Gmelin Registry Number" xref: Beilstein:385686 "Beilstein Registry Number" xref: KEGG COMPOUND:144-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C00209 "KEGG COMPOUND" xref: MSDchem:OXD "MSDchem" relationship: is_conjugate_acid_of CHEBI:46904 is_a: CHEBI:28383 [Term] id: CHEBI:16685 name: 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate alt_id: CHEBI:20524 alt_id: CHEBI:2016 alt_id: CHEBI:12088 synonym: "3-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate" EXACT [KEGG COMPOUND:] synonym: "5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate" EXACT [IntEnz:] synonym: "C10H6NO7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)\\C=C\\C1=C(O)C=C(O)N=C1C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO7/c12-5(9(15)16)2-1-4-6(13)3-7(14)11-8(4)10(17)18/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/b2-1+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04826 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38184 relationship: has_functional_parent CHEBI:16995 is_a: CHEBI:23793 [Term] id: CHEBI:30873 name: oxalooxy group synonym: "(carboxycarbonyl)oxy" RELATED [IUPAC:] synonym: "-O-CO-COOH" RELATED [ChEBI:] synonym: "HOOC-CO-O-" RELATED [IUPAC:] synonym: "oxalooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:16995 [Term] id: CHEBI:30870 name: oxalyl group synonym: "-CO-CO-" RELATED [IUPAC:] synonym: "dioxoethane-1,2-diyl" RELATED [IUPAC:] synonym: "ethanedioyl" RELATED [IUPAC:] synonym: "oxalyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16995 [Term] id: CHEBI:44788 name: 2-succinylbenzoic acid alt_id: CHEBI:44787 alt_id: CHEBI:37026 synonym: "2-(3-carboxypropanoyl)benzoic acid" RELATED [MSDchem:] synonym: "2-SUCCINYLBENZOATE" RELATED [MSDchem:] synonym: "2-(3-carboxypropanoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-carboxypropionyl)benzoic acid" RELATED [ChEBI:] synonym: "4-(2'-carboxyphenyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "o-succinylbenzoic acid" RELATED [ChemIDplus:] synonym: "C11H10O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H" RELATED InChI [ChEBI:] xref: MSDchem:OSB "MSDchem" xref: Beilstein:2696599 "Beilstein Registry Number" xref: ChemIDplus:27415-09-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:18325 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:35692 [Term] id: CHEBI:35013 name: thiodiacetic acid sulfoxide is_a: CHEBI:35813 is_a: CHEBI:35692 [Term] id: CHEBI:38156 name: avenic acid B synonym: "N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine" RELATED [ChEBI:] synonym: "C8H15NO6" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:5016172 "Beilstein Registry Number" is_a: CHEBI:35692 [Term] id: CHEBI:35012 name: thiodiacetic acid synonym: "(carboxymethylthio)acetic acid" RELATED [ChemIDplus:] synonym: "2,2'-thiobisacetic acid" RELATED [ChemIDplus:] synonym: "2,2'-thiodiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-thiodiethanoic acid" RELATED [ChemIDplus:] synonym: "Thiodiacetic acid" EXACT [KEGG COMPOUND:] synonym: "dicarboxymethyl sulfide" RELATED [ChemIDplus:] synonym: "thiodi(acetic acid)" RELATED [ChemIDplus:] synonym: "C4H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CSCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:123-93-3 "CAS Registry Number" xref: KEGG COMPOUND:123-93-3 "CAS Registry Number" xref: Gmelin:142189 "Gmelin Registry Number" xref: ChemIDplus:1764392 "Beilstein Registry Number" xref: KEGG COMPOUND:C14872 "KEGG COMPOUND" is_a: CHEBI:35692 [Term] id: CHEBI:3922 name: cromolyn synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" RELATED [ChemIDplus:] synonym: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" RELATED [ChemIDplus:] synonym: "5-{3-[(2-carboxy-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cromoglicic acid" RELATED [ChemIDplus:] synonym: "Cromolyn" EXACT [KEGG COMPOUND:] synonym: "C23H16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(COc1ccc2OC(=CC(=O)c2c1)C(O)=O)COc3cccc4OC(=CC(=O)c34)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/f/h27,29H" RELATED InChI [ChEBI:] xref: ChemIDplus:16110-51-3 "CAS Registry Number" xref: KEGG COMPOUND:16110-51-3 "CAS Registry Number" xref: KEGG COMPOUND:C06928 "KEGG COMPOUND" is_a: CHEBI:23238 is_a: CHEBI:35692 [Term] id: CHEBI:40171 name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is_a: CHEBI:38418 is_a: CHEBI:35692 is_a: CHEBI:46766 is_a: CHEBI:46794 [Term] id: CHEBI:40197 name: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is_a: CHEBI:26961 is_a: CHEBI:35692 is_a: CHEBI:46766 is_a: CHEBI:46794 [Term] id: CHEBI:46794 name: pyrrolidinedicarboxylic acids is_a: CHEBI:46767 is_a: CHEBI:35692 [Term] id: CHEBI:40139 name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4R)-APDC" RELATED [ChEBI:] synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT [MSDchem:] synonym: "C6H10N2O4" RELATED FORMULA [MSDchem:] synonym: "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1/f/h9,11H" RELATED InChI [ChEBI:] xref: MSDchem:52A "MSDchem" xref: Beilstein:7411558 "Beilstein Registry Number" is_a: CHEBI:46794 [Term] id: CHEBI:46305 name: 2,5-diphenylfuran-3,4-dicarboxylic acid is_a: CHEBI:24129 is_a: CHEBI:35692 [Term] id: CHEBI:41858 name: dibenzo[b,d]furan-4,6-dicarboxylic acid is_a: CHEBI:38922 is_a: CHEBI:35692 [Term] id: CHEBI:11656 name: 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid synonym: "2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate" RELATED [IntEnz:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/f/h14,16H" RELATED InChI [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:1277 name: (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid synonym: "(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1/f/h14,16H" RELATED InChI [ChEBI:] is_a: CHEBI:11656 [Term] id: CHEBI:39564 name: (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid synonym: "(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID" RELATED [MSDchem:] synonym: "SHCHC" RELATED [KEGG COMPOUND:] synonym: "C11H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1/f/h14,16H" RELATED InChI [ChEBI:] xref: MSDchem:164 "MSDchem" xref: KEGG COMPOUND:C05817 "KEGG COMPOUND" is_a: CHEBI:11656 [Term] id: CHEBI:48468 name: pyrimidinedicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:39447 [Term] id: CHEBI:44798 name: 2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid is_a: CHEBI:48468 is_a: CHEBI:38337 [Term] id: CHEBI:48542 name: deca-2,4,6,8-tetraenoic acid synonym: "OC(=O)C=CC=CC=CC=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:37835 is_a: CHEBI:35692 [Term] id: CHEBI:49057 name: (all-E)-deca-2,4,6,8-tetraenoic acid synonym: "OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+/f/h11,13H" RELATED InChI [ChEBI:] is_a: CHEBI:48542 [Term] id: CHEBI:48894 name: thiazepinedicarboxylic acids is_a: CHEBI:35692 is_a: CHEBI:48893 [Term] id: CHEBI:46506 name: (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid is_a: CHEBI:48892 is_a: CHEBI:48894 [Term] id: CHEBI:49197 name: 2-amino-2-deoxyisochorismic acid synonym: "(2S)-2-amino-4-deoxychorismic acid" RELATED [IntEnz:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" RELATED [IUPAC:] synonym: "ADIC" RELATED [ChEBI:] synonym: "C10H11NO5" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:5908196 "Beilstein Registry Number" is_a: CHEBI:35692 [Term] id: CHEBI:49264 name: nonatrienedicarboxylic acids synonym: "nonatrienedicarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:35692 [Term] id: CHEBI:31082 name: 2-hydroxy-6-oxonona-2,4,7-trienedioic acid synonym: "2-Hydroxy-6-ketononatrienedioate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid" RELATED [IntEnz:] synonym: "2-hydroxy-6-oxonona-2,4,7-trienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C=C([H])C(=O)C([H])=CC(O)=O)=C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/f/h12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12624 "KEGG COMPOUND" is_a: CHEBI:49264 [Term] id: CHEBI:50186 name: pamoic acid synonym: "4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)" RELATED [ChemIDplus:] synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "Embonic acid" RELATED [ChemIDplus:] synonym: "Pamosaeure" RELATED [ChemIDplus:] synonym: "C23H16O6" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/f/h26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:130-85-8 "CAS Registry Number" xref: Beilstein:901319 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: has_functional_parent CHEBI:36106 relationship: is_conjugate_acid_of CHEBI:50187 [Term] id: CHEBI:50263 name: 2-hydroxydicarboxylic acids alt_id: CHEBI:19636 alt_id: CHEBI:1154 is_a: CHEBI:35692 [Term] id: CHEBI:50262 name: 2-(3-methylthiopropyl)malic acid synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "MTPM" RELATED [ChEBI:] synonym: "C8H14O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] is_a: CHEBI:50263 [Term] id: CHEBI:50261 name: 2-(2-methylthioethyl)malic acid synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "MTEM" RELATED [ChEBI:] synonym: "C7H12O5S" RELATED FORMULA [ChEBI:] synonym: "CSCCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:6720342 "Beilstein Registry Number" is_a: CHEBI:50263 [Term] id: CHEBI:22958 name: butenedioic acid synonym: "2-butenedioic acid" RELATED [ChEBI:] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:8132074 "Beilstein Registry Number" is_a: CHEBI:35692 relationship: is_conjugate_acid_of CHEBI:37155 [Term] id: CHEBI:28394 name: enol-oxaloacetic acid alt_id: CHEBI:10547 alt_id: CHEBI:19638 alt_id: CHEBI:23911 alt_id: CHEBI:1158 synonym: "(2Z)-2-hydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyfumaric acid" RELATED [ChEBI:] synonym: "enol-Oxaloacetic acid" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxybut-2-enedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-/f/h6,8H" RELATED InChI [ChEBI:] xref: Beilstein:3661871 "Beilstein Registry Number" xref: KEGG COMPOUND:C03981 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:22958 relationship: is_conjugate_base_of CHEBI:17479 [Term] id: CHEBI:18012 name: fumaric acid alt_id: CHEBI:42743 alt_id: CHEBI:5190 alt_id: CHEBI:24124 synonym: "(2E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2-ethylenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-but-2-enedioic acid" RELATED [IUPAC:] synonym: "Fumarsaeure" RELATED [ChEBI:] synonym: "FUMARIC ACID" EXACT [MSDchem:] synonym: "Fumaric acid" EXACT [KEGG COMPOUND:] synonym: "trans-Butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:110-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-17-8 "CAS Registry Number" xref: Gmelin:49855 "Gmelin Registry Number" xref: Beilstein:605763 "Beilstein Registry Number" xref: MSDchem:FUM "MSDchem" xref: KEGG COMPOUND:110-17-8 "CAS Registry Number" xref: KEGG COMPOUND:C00122 "KEGG COMPOUND" is_a: CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:37154 [Term] id: CHEBI:4593 name: dihydroxyfumaric acid synonym: "(2E)-2,3-dihydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroxyfumaric acid" EXACT [KEGG COMPOUND:] synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C(O)=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H" RELATED InChI [ChEBI:] xref: Gmelin:1125748 "Gmelin Registry Number" xref: ChemIDplus:133-38-0 "CAS Registry Number" xref: KEGG COMPOUND:133-38-0 "CAS Registry Number" xref: Beilstein:1724790 "Beilstein Registry Number" xref: KEGG COMPOUND:C00975 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:17795 [Term] id: CHEBI:16600 name: mesaconic acid alt_id: CHEBI:6772 alt_id: CHEBI:43999 alt_id: CHEBI:19701 synonym: "C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+/f/h6,8H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:18012 relationship: is_conjugate_acid_of CHEBI:36986 [Term] id: CHEBI:18300 name: maleic acid alt_id: CHEBI:43836 alt_id: CHEBI:6653 alt_id: CHEBI:25119 synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-butenedioic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC:] synonym: "H2male" RELATED [IUPAC:] synonym: "toxilic acid" RELATED [NIST Chemistry WebBook:] synonym: "MALEIC ACID" EXACT [MSDchem:] synonym: "Maleic acid" EXACT [KEGG COMPOUND:] synonym: "cis-Butenedioic acid" RELATED [KEGG COMPOUND:] synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:110-16-7 "CAS Registry Number" xref: NIST Chemistry WebBook:110-16-7 "CAS Registry Number" xref: Beilstein:1903639 "Beilstein Registry Number" xref: Gmelin:49854 "Gmelin Registry Number" xref: Beilstein:605762 "Beilstein Registry Number" xref: MSDchem:MAE "MSDchem" xref: KEGG COMPOUND:110-16-7 "CAS Registry Number" xref: KEGG COMPOUND:C01384 "KEGG COMPOUND" is_a: CHEBI:22958 relationship: is_conjugate_acid_of CHEBI:37156 [Term] id: CHEBI:29045 name: maleamic acid alt_id: CHEBI:14558 alt_id: CHEBI:25117 alt_id: CHEBI:6652 synonym: "(2Z)-4-amino-4-oxobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "maleamic acid" EXACT [IntEnz:] synonym: "(Z)-4-amino-4-oxo-2-butenoic acid" RELATED [ChEBI:] synonym: "Maleamic acid" EXACT [KEGG COMPOUND:] synonym: "C4H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-/f/h7H,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:557-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C01596 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:16146 [Term] id: CHEBI:17626 name: citraconic acid alt_id: CHEBI:11623 alt_id: CHEBI:1207 alt_id: CHEBI:19704 synonym: "(2Z)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Citraconic acid" EXACT [ChemIDplus:] synonym: "cis-Methylbutenedioic acid" RELATED [ChemIDplus:] synonym: "Citraconic acid" EXACT [KEGG COMPOUND:] synonym: "Methylmaleic acid" RELATED [KEGG COMPOUND:] synonym: "2-methylmaleic acid" RELATED [ChEBI:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:498-23-7 "CAS Registry Number" xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 [Term] id: CHEBI:23812 name: dimethylmaleic acid synonym: "(2Z)-2,3-dimethylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylmaleic acid" EXACT [KEGG COMPOUND:] synonym: "alpha,beta-Dimethylmaleic acid" RELATED [ChemIDplus:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=C(/C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:488-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C00922 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 relationship: is_conjugate_acid_of CHEBI:17081 [Term] id: CHEBI:17275 name: 2-isopropylmaleic acid alt_id: CHEBI:11604 alt_id: CHEBI:19668 alt_id: CHEBI:1179 synonym: "(2Z)-2-(propan-2-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-isopropylmaleic acid" EXACT [IntEnz:] synonym: "2-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "beta-Isopropylmaleate" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C\\C(O)=O)\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02631 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18300 [Term] id: CHEBI:30781 name: butynedioic acid alt_id: CHEBI:19488 alt_id: CHEBI:2420 alt_id: CHEBI:22969 synonym: "acetylenedicarboxylic acid" RELATED [IntEnz:] synonym: "but-2-ynedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butynedioic acid" RELATED [KEGG COMPOUND:] synonym: "Acetylenedicarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C#CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)" RELATED InChI [ChEBI:] xref: ChemIDplus:142-45-0 "CAS Registry Number" xref: NIST Chemistry WebBook:142-45-0 "CAS Registry Number" xref: Gmelin:26624 "Gmelin Registry Number" xref: Beilstein:878357 "Beilstein Registry Number" xref: KEGG COMPOUND:142-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C03248 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30782 is_a: CHEBI:35692 [Term] id: CHEBI:23837 name: diphenic acid synonym: "2,2'-bibenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-biphenyldicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dicarboxybiphenyl" RELATED [ChemIDplus:] synonym: "2,2'-diphenic acid" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-2,2'-dicarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "diphenic acid" EXACT [ChemIDplus:] synonym: "C14H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1-c2ccccc2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/f/h15,17H" RELATED InChI [ChEBI:] xref: Beilstein:2053625 "Beilstein Registry Number" xref: ChemIDplus:482-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:482-05-3 "CAS Registry Number" xref: Gmelin:536420 "Gmelin Registry Number" is_a: CHEBI:35692 relationship: has_parent_hydride CHEBI:17097 relationship: is_conjugate_acid_of CHEBI:19283 [Term] id: CHEBI:25789 name: hexenedioic acids is_a: CHEBI:35692 [Term] id: CHEBI:36192 name: hex-2-enedioic acid synonym: "[H]C(CCC(O)=O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] is_a: CHEBI:25789 relationship: is_conjugate_acid_of CHEBI:25781 [Term] id: CHEBI:28489 name: 2-chloro(maleyl)acetic acid alt_id: CHEBI:1045 alt_id: CHEBI:19509 relationship: has_functional_parent CHEBI:36192 is_a: CHEBI:36683 [Term] id: CHEBI:32808 name: (Z)-5-oxohex-2-enedioic acid alt_id: CHEBI:18818 alt_id: CHEBI:455 synonym: "(2Z)-5-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-oxalocrotonic acid" RELATED [ChEBI:] synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03453 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36192 relationship: is_conjugate_acid_of CHEBI:16967 [Term] id: CHEBI:49296 name: (E)-hex-2-enedioic acid synonym: "(2E)-hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-dehydroadipic acid" RELATED [ChEBI:] synonym: "trans-2,3-didehydroadipic acid" RELATED [ChEBI:] synonym: "trans-2-hexenedioic acid" RELATED [ChEBI:] synonym: "C6H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC\\C=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:4174728 "Beilstein Registry Number" is_a: CHEBI:36192 [Term] id: CHEBI:25384 name: monocarboxylic acids synonym: "monocarboxylic acid" RELATED [IntEnz:] is_a: CHEBI:33575 [Term] id: CHEBI:22723 name: benzoic acids is_a: CHEBI:25384 is_a: CHEBI:35703 [Term] id: CHEBI:23134 name: chlorobenzoic acids is_a: CHEBI:22723 is_a: CHEBI:36685 [Term] id: CHEBI:30748 name: 2,4-dichlorobenzoic acid alt_id: CHEBI:907 alt_id: CHEBI:19340 synonym: "2,4-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1868192 "Beilstein Registry Number" xref: ChemIDplus:50-84-0 "CAS Registry Number" xref: NIST Chemistry WebBook:50-84-0 "CAS Registry Number" xref: Gmelin:562565 "Gmelin Registry Number" xref: KEGG COMPOUND:50-84-0 "CAS Registry Number" xref: KEGG COMPOUND:C06670 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23134 relationship: is_conjugate_acid_of CHEBI:28995 [Term] id: CHEBI:30793 name: 2-chlorobenzoic acid alt_id: CHEBI:19506 alt_id: CHEBI:1043 synonym: "2-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Chlorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "o-Chlorobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:118-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:118-91-2 "CAS Registry Number" xref: Gmelin:165221 "Gmelin Registry Number" xref: Beilstein:907340 "Beilstein Registry Number" xref: KEGG COMPOUND:118-91-2 "CAS Registry Number" xref: KEGG COMPOUND:C02357 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:28303 is_a: CHEBI:23134 [Term] id: CHEBI:49410 name: 3-chlorobenzoic acid alt_id: CHEBI:49408 alt_id: CHEBI:19985 synonym: "3-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC(Cl)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] xref: Gmelin:3664 "Gmelin Registry Number" xref: ChemIDplus:535-80-8 "CAS Registry Number" xref: NIST Chemistry WebBook:535-80-8 "CAS Registry Number" xref: Beilstein:907218 "Beilstein Registry Number" is_a: CHEBI:23134 relationship: is_conjugate_acid_of CHEBI:19984 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30747 name: 4-chlorobenzoic acid alt_id: CHEBI:1803 alt_id: CHEBI:20334 alt_id: CHEBI:49369 synonym: "4-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-chlorbenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-CHLORO-BENZOIC ACID" RELATED [MSDchem:] synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=C(Cl)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)" RELATED InChI [ChEBI:] xref: Gmelin:3034 "Gmelin Registry Number" xref: ChemIDplus:74-11-3 "CAS Registry Number" xref: NIST Chemistry WebBook:74-11-3 "CAS Registry Number" xref: Beilstein:907196 "Beilstein Registry Number" xref: KEGG COMPOUND:74-11-3 "CAS Registry Number" xref: KEGG COMPOUND:C02370 "KEGG COMPOUND" xref: MSDchem:174 "MSDchem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23134 relationship: is_conjugate_acid_of CHEBI:17861 [Term] id: CHEBI:47426 name: furosemide alt_id: CHEBI:47425 alt_id: CHEBI:5198 synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" RELATED [ChemIDplus:] synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Frusemide" RELATED [KEGG DRUG:] synonym: "Furosemide" EXACT [KEGG DRUG:] synonym: "Lasix (TN)" RELATED [KEGG DRUG:] synonym: "C12H11ClN2O5S" RELATED FORMULA [KEGG DRUG:] synonym: "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2" RELATED InChI [ChEBI:] xref: ChemIDplus:54-31-9 "CAS Registry Number" xref: KEGG DRUG:54-31-9 "CAS Registry Number" xref: KEGG DRUG:D00331 "KEGG DRUG" is_a: CHEBI:35498 is_a: CHEBI:35358 is_a: CHEBI:23134 is_a: CHEBI:24129 [Term] id: CHEBI:48623 name: 2,6-dichlorobenzoic acid synonym: "2,6-dichlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H4Cl2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:50-30-6 "CAS Registry Number" xref: NIST Chemistry WebBook:50-30-6 "CAS Registry Number" xref: Beilstein:973858 "Beilstein Registry Number" is_a: CHEBI:23134 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:48624 [Term] id: CHEBI:24071 name: fluorobenzoic acid synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22723 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:19577 name: 2-fluorobenzoic acid synonym: "2-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "2-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "ortho-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:445-29-4 "CAS Registry Number" xref: NIST Chemistry WebBook:445-29-4 "CAS Registry Number" xref: Beilstein:971265 "Beilstein Registry Number" xref: KEGG COMPOUND:C02359 "KEGG COMPOUND" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:27839 [Term] id: CHEBI:20021 name: 3-fluorobenzoic acid synonym: "3-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "3-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "meta-Fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5FO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1906920 "Beilstein Registry Number" xref: ChemIDplus:455-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C02364 "KEGG COMPOUND" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:28665 [Term] id: CHEBI:20364 name: 4-fluorobenzoic acid synonym: "4-Fluorobenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-fluorobenzoic acid" RELATED [ChemIDplus:] synonym: "para-fluorobenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1906922 "Beilstein Registry Number" xref: ChemIDplus:456-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:456-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C02371 "KEGG COMPOUND" is_a: CHEBI:24071 relationship: is_conjugate_acid_of CHEBI:27893 [Term] id: CHEBI:30746 name: benzoic acid alt_id: CHEBI:22722 alt_id: CHEBI:41051 alt_id: CHEBI:3029 synonym: "Benzoesaeure" RELATED [ChEBI:] synonym: "acide benzoique" RELATED [ChEBI:] synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BENZOIC ACID" EXACT [MSDchem:] synonym: "Benzenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Benzoic acid" EXACT [KEGG COMPOUND:] synonym: "Dracylic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylformic acid" RELATED [KEGG COMPOUND:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Gmelin:2946 "Gmelin Registry Number" xref: Beilstein:636131 "Beilstein Registry Number" xref: ChemIDplus:65-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:65-85-0 "CAS Registry Number" xref: MSDchem:BEZ "MSDchem" xref: KEGG COMPOUND:65-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C00180 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16150 is_a: CHEBI:22723 [Term] id: CHEBI:27990 name: 3-ethoxybenzoic acid alt_id: CHEBI:20014 alt_id: CHEBI:1499 synonym: "3-ethoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Ethoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-Ethoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC1=CC=CC(=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:509159 "Beilstein Registry Number" xref: ChemIDplus:621-51-2 "CAS Registry Number" xref: KEGG COMPOUND:621-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C02363 "KEGG COMPOUND" is_a: CHEBI:23984 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36648 [Term] id: CHEBI:18026 name: 2,3-dihydroxybenzoic acid alt_id: CHEBI:885 alt_id: CHEBI:41901 alt_id: CHEBI:19320 synonym: "2,3 DHB" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "3-Hydroxysalicylic acid" RELATED [ChemIDplus:] synonym: "Catechol-3-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "DOBK" RELATED [NIST Chemistry WebBook:] synonym: "Pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "o-Pyrocatechuic acid" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2209117 "Beilstein Registry Number" xref: ChemIDplus:303-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:303-38-8 "CAS Registry Number" xref: KEGG COMPOUND:303-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C00196 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36654 is_a: CHEBI:23778 [Term] id: CHEBI:17189 name: 2,5-dihydroxybenzoic acid alt_id: CHEBI:936 alt_id: CHEBI:19381 alt_id: CHEBI:11451 alt_id: CHEBI:19382 synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxysalicylic acid" RELATED [ChEBI:] synonym: "2,5-Dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "Gentisate" RELATED [KEGG COMPOUND:] synonym: "Gentisic acid" RELATED [KEGG COMPOUND:] synonym: "Hydroquinonecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2,5-dihydroxybenzoic acid" EXACT [IntEnz:] synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=C(O)C=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:490-79-9 "CAS Registry Number" xref: KEGG COMPOUND:C00628 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:23778 [Term] id: CHEBI:36062 name: 3,4-dihydroxybenzoic acid alt_id: CHEBI:20270 alt_id: CHEBI:41912 alt_id: CHEBI:16798 alt_id: CHEBI:20272 alt_id: CHEBI:19879 alt_id: CHEBI:1380 synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydroxybenzoic acid" RELATED [ChemIDplus:] synonym: "4-Carboxy-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "Protocatechuic acid" RELATED [ChemIDplus:] synonym: "Protocatehuic acid" RELATED [ChemIDplus:] synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "Protocatechuic acid" RELATED [KEGG COMPOUND:] synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI:] xref: ChemIDplus:99-50-3 "CAS Registry Number" xref: KEGG COMPOUND:99-50-3 "CAS Registry Number" xref: KEGG COMPOUND:C00230 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:36241 is_a: CHEBI:23778 [Term] id: CHEBI:18081 name: 3-hexaprenyl-4,5-dihydroxybenzoic acid alt_id: CHEBI:20027 alt_id: CHEBI:1509 alt_id: CHEBI:11798 synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hexaprenyl-4,5-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "3-hexaprenyl-4,5-dihydroxybenzoic acid" EXACT [IntEnz:] synonym: "C37H54O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(O)C(O)=CC(=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05200 "KEGG COMPOUND" is_a: CHEBI:23778 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30764 name: 3-hydroxybenzoic acid alt_id: CHEBI:20064 alt_id: CHEBI:1538 alt_id: CHEBI:39892 synonym: "3-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-salicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXYBENZOIC ACID" EXACT [MSDchem:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] xref: Gmelin:3338 "Gmelin Registry Number" xref: Beilstein:508160 "Beilstein Registry Number" xref: ChemIDplus:99-06-9 "CAS Registry Number" xref: NIST Chemistry WebBook:99-06-9 "CAS Registry Number" xref: KEGG COMPOUND:99-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00587 "KEGG COMPOUND" xref: MSDchem:3HB "MSDchem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:16193 [Term] id: CHEBI:30763 name: 4-hydroxybenzoic acid alt_id: CHEBI:44949 alt_id: CHEBI:1858 alt_id: CHEBI:20398 synonym: "4-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-salicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "P-HYDROXYBENZOIC ACID" RELATED [MSDchem:] synonym: "4-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI:] xref: Gmelin:3102 "Gmelin Registry Number" xref: Beilstein:970950 "Beilstein Registry Number" xref: ChemIDplus:99-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:99-96-7 "CAS Registry Number" xref: MSDchem:PHB "MSDchem" xref: KEGG COMPOUND:99-96-7 "CAS Registry Number" xref: KEGG COMPOUND:C00156 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25389 relationship: is_conjugate_acid_of CHEBI:17879 [Term] id: CHEBI:16835 name: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid alt_id: CHEBI:11799 alt_id: CHEBI:1510 alt_id: CHEBI:20028 synonym: "3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid" EXACT [IntEnz:] synonym: "3-Hexaprenyl-4-hydroxy-5-methoxybenzoate" RELATED [KEGG COMPOUND:] synonym: "C38H56O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=CC(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C)=C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05313 "KEGG COMPOUND" is_a: CHEBI:25238 is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:25620 name: 2-nitrobenzoic acid synonym: "2-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Carboxynitrobenzene" RELATED [ChemIDplus:] synonym: "o-Nitrobenzoic acid" RELATED [ChemIDplus:] synonym: "C7H5NO4" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:552-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:552-16-9 "CAS Registry Number" is_a: CHEBI:25553 relationship: is_conjugate_acid_of CHEBI:25619 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:30789 name: 4-sulfobenzoic acid alt_id: CHEBI:1936 alt_id: CHEBI:20477 synonym: "4-sulfobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-sulphobenzoic acid" RELATED [ChEBI:] synonym: "p-sulfobenzoic acid" RELATED [ChemIDplus:] synonym: "para-sulfobenzoic acid" RELATED [ChemIDplus:] synonym: "HO3S-C6H4-COOH" RELATED [ChEBI:] synonym: "C7H6O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=C(C=C1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)" RELATED InChI [ChEBI:] xref: Gmelin:1524793 "Gmelin Registry Number" xref: Beilstein:2212420 "Beilstein Registry Number" xref: ChemIDplus:636-78-2 "CAS Registry Number" xref: KEGG COMPOUND:636-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C02236 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:16309 is_a: CHEBI:26825 relationship: is_conjugate_acid_of CHEBI:20476 [Term] id: CHEBI:16741 name: 4-(beta-D-glucosyloxy)benzoic acid alt_id: CHEBI:20294 alt_id: CHEBI:1776 synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03993 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11935 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:27991 name: benzonitrile alt_id: CHEBI:3033 alt_id: CHEBI:22725 synonym: "C6H5-CN" RELATED [IUPAC:] synonym: "benzenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzonitrile" EXACT [KEGG COMPOUND:] synonym: "Cyanobenzene" RELATED [KEGG COMPOUND:] synonym: "Phenyl cyanide" RELATED [KEGG COMPOUND:] synonym: "C7H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#CC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:100-47-0 "CAS Registry Number" xref: NIST Chemistry WebBook:100-47-0 "CAS Registry Number" xref: Gmelin:2653 "Gmelin Registry Number" xref: Beilstein:506893 "Beilstein Registry Number" xref: KEGG COMPOUND:100-47-0 "CAS Registry Number" xref: KEGG COMPOUND:C09814 "KEGG COMPOUND" xref: ChEBI:c0367 "UM-BBD compID" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:18379 [Term] id: CHEBI:37829 name: benzonitrile oxide synonym: "(benzylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "benzonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzonitrile, N-oxide" RELATED [ChemIDplus:] synonym: "benzylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "phenylnitrile oxide" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O=N#Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:109945 "Beilstein Registry Number" xref: ChemIDplus:873-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:873-67-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:47838 [Term] id: CHEBI:943 name: 2,6-dichlorobenzonitrile synonym: "2,6-DBN" RELATED [ChemIDplus:] synonym: "2,6-Dichlorobenzoic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Dichlorobenzonitrile" EXACT [KEGG COMPOUND:] synonym: "2,6-Dichlorophenyl cyanide" RELATED [ChemIDplus:] synonym: "2,6-dichlorobenzonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichlobanil" RELATED [KEGG COMPOUND:] synonym: "dichlobenil" RELATED [ChemIDplus:] synonym: "C7H3Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:1194-65-6 "CAS Registry Number" xref: KEGG COMPOUND:1194-65-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1194-65-6 "CAS Registry Number" xref: Beilstein:1909167 "Beilstein Registry Number" xref: KEGG COMPOUND:C11040 "KEGG COMPOUND" is_a: CHEBI:24527 is_a: CHEBI:33286 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:27991 [Term] id: CHEBI:39979 name: 3-(\{(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl\}methyl)benzonitrile is_a: CHEBI:38261 relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:25477 is_a: CHEBI:24780 [Term] id: CHEBI:46581 name: 2-(\{8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl\}methyl)benzonitrile is_a: CHEBI:48588 relationship: has_functional_parent CHEBI:27991 is_a: CHEBI:25810 [Term] id: CHEBI:38227 name: macrophomic acid synonym: "4-acetyl-3-methoxy-5-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H12O4" RELATED FORMULA [ChEBI:] synonym: "COc1cc(cc(C)c1C(C)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:5743941 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:38228 [Term] id: CHEBI:38454 name: benzohydrazide synonym: "C6H5-CO-NH-NH2" RELATED [IUPAC:] synonym: "benzhydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoic acid, hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzoic hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "benzoylhydrazine" RELATED [ChemIDplus:] synonym: "C7H8N2O" RELATED FORMULA [ChEBI:] synonym: "NNC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:471797 "Beilstein Registry Number" xref: ChemIDplus:613-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:613-94-5 "CAS Registry Number" xref: Gmelin:68991 "Gmelin Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38450 name: chromafenozide synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromafenozide" EXACT [ChemIDplus:] synonym: "C24H30N2O3" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCCc3c2C)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:10113703 "Beilstein Registry Number" xref: ChemIDplus:143807-66-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:38454 is_a: CHEBI:38455 [Term] id: CHEBI:38453 name: 1,2-dibenzoylhydrazine synonym: "1,2-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:] synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-dibenzoylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "C6H5-CO-NH-NH-CO-C6H5" RELATED [IUPAC:] synonym: "benzoic acid, 2-benzoylhydrazide" RELATED [ChemIDplus:] synonym: "dibenzoylhydrazine" RELATED [ChemIDplus:] synonym: "C14H12N2O2" RELATED FORMULA [ChEBI:] synonym: "O=C(NNC(=O)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)/f/h15-16H" RELATED InChI [ChEBI:] xref: Gmelin:281733 "Gmelin Registry Number" xref: Beilstein:523810 "Beilstein Registry Number" xref: ChemIDplus:787-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:787-84-8 "CAS Registry Number" is_a: CHEBI:35363 relationship: has_functional_parent CHEBI:38454 [Term] id: CHEBI:38457 name: N'-benzoyl-N-(tert-butyl)benzohydrazide synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" RELATED [IUPAC:] synonym: "RH 5849" RELATED [ChemIDplus:] synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "C18H20N2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:112225-87-3 "CAS Registry Number" xref: Beilstein:4257030 "Beilstein Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38453 [Term] id: CHEBI:38451 name: halofenozide synonym: "4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "halofenozide" EXACT [ChemIDplus:] synonym: "C18H19ClN2O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:112226-61-6 "CAS Registry Number" xref: Beilstein:8421868 "Beilstein Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:38449 name: methoxyfenozide synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus:] synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" RELATED [ChemIDplus:] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide" RELATED [ChemIDplus:] synonym: "methoxyfenozide" EXACT [ChemIDplus:] synonym: "C22H28N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:161050-58-4 "CAS Registry Number" xref: Beilstein:8435860 "Beilstein Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:38452 name: tebufenozide synonym: "3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide" RELATED [ChemIDplus:] synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" RELATED [ChemIDplus:] synonym: "N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "tebufenozide" EXACT [ChemIDplus:] synonym: "C22H28N2O2" RELATED FORMULA [ChEBI:] synonym: "CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:112410-23-8 "CAS Registry Number" xref: Beilstein:7822297 "Beilstein Registry Number" is_a: CHEBI:38455 relationship: has_functional_parent CHEBI:38457 [Term] id: CHEBI:41033 name: benzamidine alt_id: CHEBI:41025 alt_id: CHEBI:3022 synonym: "BENZAMIDINE" EXACT [MSDchem:] synonym: "Benzamidine" EXACT [KEGG COMPOUND:] synonym: "benzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylamidine" RELATED [ChemIDplus:] synonym: "C7H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2" RELATED InChI [ChEBI:] xref: MSDchem:BEN "MSDchem" xref: Gmelin:326011 "Gmelin Registry Number" xref: Beilstein:606020 "Beilstein Registry Number" xref: ChemIDplus:618-39-3 "CAS Registry Number" xref: KEGG COMPOUND:618-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C01784 "KEGG COMPOUND" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38815 name: benzoic anhydride synonym: "Benzoesaeureanhydrid" RELATED [ChEBI:] synonym: "benzoic acid, anhydride" RELATED [NIST Chemistry WebBook:] synonym: "benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoyl anhydride" RELATED [ChemIDplus:] synonym: "benzoyl benzoate" RELATED [ChemIDplus:] synonym: "phenyl anhydride" RELATED [NIST Chemistry WebBook:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "O=C(OC(=O)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] xref: Gmelin:28856 "Gmelin Registry Number" xref: Beilstein:516726 "Beilstein Registry Number" xref: ChemIDplus:93-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:93-97-0 "CAS Registry Number" is_a: CHEBI:36631 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:38813 name: benzoximate synonym: "(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate" RELATED [ChemIDplus:] synonym: "benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride" RELATED [ChemIDplus:] synonym: "benzoximate" EXACT [ChemIDplus:] synonym: "ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate" RELATED [ChemIDplus:] synonym: "C18H18ClNO5" RELATED FORMULA [ChEBI:] synonym: "CCON=C(OC(=O)c1ccccc1)c2c(OC)ccc(Cl)c2OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2783319 "Beilstein Registry Number" xref: ChemIDplus:29104-30-1 "CAS Registry Number" is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:38815 [Term] id: CHEBI:43250 name: 4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid is_a: CHEBI:38275 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:40589 name: 4-\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methoxy\}-3-tert-butylbenzoic acid relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:46766 [Term] id: CHEBI:46796 name: pentafluorobenzoic acid synonym: "2,3,4,5,6-Pentafluorobenzoic acid" RELATED [ChemIDplus:] synonym: "Perfluorobenzoic acid" RELATED [ChemIDplus:] synonym: "pentafluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7HF5O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2054395 "Beilstein Registry Number" xref: ChemIDplus:602-94-8 "CAS Registry Number" xref: NIST Chemistry WebBook:602-94-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:37143 [Term] id: CHEBI:39425 name: pentafluorobenzoyl chloride synonym: "2,3,4,5,6-pentafluorobenzoyl chloride" RELATED [ChEBI:] synonym: "pentafluorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C7ClF5O" RELATED FORMULA [ChemIDplus:] synonym: "Fc1c(F)c(F)c(c(F)c1F)C(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10" RELATED InChI [ChEBI:] xref: Beilstein:2054397 "Beilstein Registry Number" xref: ChemIDplus:2251-50-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2251-50-5 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:33893 relationship: has_functional_parent CHEBI:46796 [Term] id: CHEBI:41099 name: 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid is_a: CHEBI:39430 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25477 [Term] id: CHEBI:47673 name: 2-chloro-5-(5-\{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl\}furan-2-yl)benzoic acid is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:24129 is_a: CHEBI:48891 [Term] id: CHEBI:41325 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzoic acid is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:48891 [Term] id: CHEBI:40479 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid is_a: CHEBI:48435 relationship: has_functional_parent CHEBI:30746 [Term] id: CHEBI:48543 name: benzoyloxy group relationship: is_substituent_group_from CHEBI:30746 is_a: CHEBI:33456 [Term] id: CHEBI:39493 name: 4-(4-\{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl\}butyl)benzoic acid relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:29347 is_a: CHEBI:48891 [Term] id: CHEBI:40813 name: 4-methoxybenzoic acid alt_id: CHEBI:1889 alt_id: CHEBI:40807 synonym: "4-Anisic acid" RELATED [KEGG COMPOUND:] synonym: "4-Methoxybenzoic acid" EXACT [KEGG COMPOUND:] synonym: "4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-anisic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methoxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "anisic acid" RELATED [ChemIDplus:] synonym: "draconic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-METHOXYBENZOIC ACID" EXACT [MSDchem:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:100-09-4 "CAS Registry Number" xref: KEGG COMPOUND:100-09-4 "CAS Registry Number" xref: NIST Chemistry WebBook:100-09-4 "CAS Registry Number" xref: ChemIDplus:1335-08-6 "CAS Registry Number" xref: Gmelin:3499 "Gmelin Registry Number" xref: Beilstein:508910 "Beilstein Registry Number" xref: KEGG COMPOUND:C02519 "KEGG COMPOUND" xref: MSDchem:ANN "MSDchem" relationship: has_functional_parent CHEBI:30746 is_a: CHEBI:25238 relationship: is_conjugate_acid_of CHEBI:16639 [Term] id: CHEBI:50116 name: 4-hydroxy-3-octaprenylbenzoic acid synonym: "4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C47H70O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+/f/h49H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05809 "KEGG COMPOUND" is_a: CHEBI:25389 relationship: has_functional_parent CHEBI:30746 relationship: is_conjugate_acid_of CHEBI:1617 [Term] id: CHEBI:23412 name: cumic acids is_a: CHEBI:22723 [Term] id: CHEBI:28122 name: p-cumic acid alt_id: CHEBI:23411 alt_id: CHEBI:10621 synonym: "4-(1-Methylethyl)benzoic acid" RELATED [ChemIDplus:] synonym: "4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropylbenzoic acid" RELATED [ChemIDplus:] synonym: "Cumic acid" RELATED [ChemIDplus:] synonym: "Cuminic acid" RELATED [ChemIDplus:] synonym: "p-Isopropylbenzoic acid" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1907514 "Beilstein Registry Number" xref: ChemIDplus:536-66-3 "CAS Registry Number" xref: NIST Chemistry WebBook:536-66-3 "CAS Registry Number" xref: KEGG COMPOUND:536-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C06578 "KEGG COMPOUND" is_a: CHEBI:23412 relationship: is_conjugate_acid_of CHEBI:25822 [Term] id: CHEBI:16725 name: 2,3-dihydroxy-p-cumic acid alt_id: CHEBI:884 synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoic acid" RELATED [ChEBI:] synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-4-isopropylbenzoic acid" RELATED [ChEBI:] synonym: "4-isopropyl-o-pyrocatechuic acid" RELATED [ChEBI:] synonym: "2,3-Dihydroxy-p-cumate" RELATED [KEGG COMPOUND:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C(O)=O)c(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: UM-BBD:19420-61-2 "CAS Registry Number" xref: Beilstein:2722152 "Beilstein Registry Number" xref: KEGG COMPOUND:C06580 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28122 is_a: CHEBI:23778 relationship: is_conjugate_acid_of CHEBI:36647 [Term] id: CHEBI:23984 name: ethoxybenzoic acids is_a: CHEBI:22723 [Term] id: CHEBI:24676 name: hydroxybenzoic acids is_a: CHEBI:22723 is_a: CHEBI:35868 [Term] id: CHEBI:23778 name: dihydroxybenzoic acids is_a: CHEBI:24676 [Term] id: CHEBI:32807 name: o-orsellinic acid alt_id: CHEBI:7791 alt_id: CHEBI:25621 synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orsellinsaeure" RELATED [ChEBI:] synonym: "orsellic acid" RELATED [ChemIDplus:] synonym: "2,4-Dihydroxy-6-methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "4,6-Dihydroxy-o-toluic acid" RELATED [KEGG COMPOUND:] synonym: "o-Orsellinic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2211027 "Beilstein Registry Number" xref: ChemIDplus:480-64-8 "CAS Registry Number" xref: KEGG COMPOUND:480-64-8 "CAS Registry Number" xref: KEGG COMPOUND:C01839 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16162 is_a: CHEBI:23778 [Term] id: CHEBI:25389 name: monohydroxybenzoic acids is_a: CHEBI:24676 [Term] id: CHEBI:16914 name: salicylic acid alt_id: CHEBI:9006 alt_id: CHEBI:26597 alt_id: CHEBI:45521 synonym: "2-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-carboxyphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-hydroxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Salicylic acid" EXACT [KEGG COMPOUND:] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-HYDROXYBENZOIC ACID" RELATED [MSDchem:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Gmelin:3418 "Gmelin Registry Number" xref: ChemIDplus:69-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:69-72-7 "CAS Registry Number" xref: Beilstein:774890 "Beilstein Registry Number" xref: KEGG COMPOUND:69-72-7 "CAS Registry Number" xref: KEGG COMPOUND:C00805 "KEGG COMPOUND" xref: MSDchem:SAL "MSDchem" relationship: is_conjugate_acid_of CHEBI:30762 is_a: CHEBI:25389 is_a: CHEBI:26158 [Term] id: CHEBI:39669 name: diflunisal alt_id: CHEBI:39656 alt_id: CHEBI:4538 synonym: "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid" RELATED [ChemIDplus:] synonym: "5-(2,4-difluorophenyl)salicylic acid" RELATED [ChemIDplus:] synonym: "Diflunisal" EXACT [KEGG COMPOUND:] synonym: "Dolobid" RELATED [ChemIDplus:] synonym: "C13H8F2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(ccc1O)-c2ccc(F)cc2F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: ChemIDplus:22494-42-4 "CAS Registry Number" xref: KEGG COMPOUND:22494-42-4 "CAS Registry Number" xref: NIST Chemistry WebBook:22494-42-4 "CAS Registry Number" xref: ChemIDplus:2654431 "Beilstein Registry Number" xref: KEGG COMPOUND:C01691 "KEGG COMPOUND" xref: KEGG DRUG:D00130 "KEGG DRUG" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:35475 is_a: CHEBI:35481 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:15365 name: acetylsalicylic acid alt_id: CHEBI:2890 alt_id: CHEBI:22188 alt_id: CHEBI:40705 alt_id: CHEBI:22203 synonym: "acido acetilsalicilico" RELATED INN [NIST Chemistry WebBook:] synonym: "o-acetoxybenzoic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-carboxyphenyl acetate" RELATED [NIST Chemistry WebBook:] synonym: "ASA" RELATED [ChemIDplus:] synonym: "Acetylsalicylsaeure" RELATED [ChemIDplus:] synonym: "Azetylsalizylsaeure" RELATED [ChEBI:] synonym: "Easprin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "acide 2-(acetyloxy)benzoique" RELATED [IUPAC:] synonym: "acide acetylsalicylique" RELATED INN [ChemIDplus:] synonym: "acidum acetylsalicylicum" RELATED INN [NIST Chemistry WebBook:] synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetoxybenzenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-acetoxybenzoic acid" RELATED [ChemIDplus:] synonym: "O-acetylsalicylic acid" RELATED [ChemIDplus:] synonym: "Acetylsalicylate" RELATED [KEGG COMPOUND:] synonym: "Acetylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "Aspirin" RELATED [KEGG COMPOUND:] synonym: "salicylic acid acetate" RELATED [ChemIDplus:] synonym: "2-(ACETYLOXY)BENZOIC ACID" RELATED [MSDchem:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Oc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Gmelin:218864 "Gmelin Registry Number" xref: ChemIDplus:50-78-2 "CAS Registry Number" xref: Beilstein:779271 "Beilstein Registry Number" xref: KEGG DRUG:D00109 "KEGG DRUG" xref: DrugBank:DB00945 "DrugBank" xref: KEGG COMPOUND:50-78-2 "CAS Registry Number" xref: KEGG COMPOUND:C01405 "KEGG COMPOUND" xref: MSDchem:AIN "MSDchem" xref: NIST Chemistry WebBook:50-78-2 "CAS Registry Number" is_a: CHEBI:35475 is_a: CHEBI:35481 relationship: has_functional_parent CHEBI:16914 relationship: is_conjugate_acid_of CHEBI:13719 [Term] id: CHEBI:20023 name: 3-formylsalicylic acid relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:20367 name: 4-formylsalicylic acid relationship: has_functional_parent CHEBI:16914 [Term] id: CHEBI:27565 name: 4-aminosalicylic acid alt_id: CHEBI:20320 alt_id: CHEBI:41152 alt_id: CHEBI:1789 synonym: "4-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminosalicylic acid" RELATED [NIST Chemistry WebBook:] synonym: "PAS" RELATED [ChemIDplus:] synonym: "Paser" RELATED [ChemIDplus:] synonym: "Rezipas" RELATED [ChemIDplus:] synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" RELATED [MSDchem:] synonym: "4-Aminosalicylate" RELATED [KEGG COMPOUND:] synonym: "4-Aminosalicylic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(C(O)=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:306153 "Gmelin Registry Number" xref: Beilstein:473071 "Beilstein Registry Number" xref: NIST Chemistry WebBook:65-49-6 "CAS Registry Number" xref: ChemIDplus:65-49-6 "CAS Registry Number" xref: MSDchem:BHA "MSDchem" xref: KEGG COMPOUND:65-49-6 "CAS Registry Number" xref: KEGG COMPOUND:C02518 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16914 is_a: CHEBI:33231 [Term] id: CHEBI:17637 name: 6-methylsalicylic acid alt_id: CHEBI:1165 alt_id: CHEBI:2218 alt_id: CHEBI:19649 alt_id: CHEBI:28178 alt_id: CHEBI:20743 synonym: "2,6-Cresotic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Hydroxy-o-toluic acid" RELATED [ChemIDplus:] synonym: "6-Methylsalicylic acid" EXACT [KEGG COMPOUND:] synonym: "Methylsalicylic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:2208693 "Beilstein Registry Number" xref: KEGG COMPOUND:567-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C02657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16914 relationship: is_conjugate_acid_of CHEBI:36658 [Term] id: CHEBI:30816 name: vanillic acid alt_id: CHEBI:9933 alt_id: CHEBI:27278 synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=CC(=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: ChemIDplus:121-34-6 "CAS Registry Number" xref: NIST Chemistry WebBook:121-34-6 "CAS Registry Number" xref: Gmelin:1472811 "Gmelin Registry Number" xref: Beilstein:2208364 "Beilstein Registry Number" xref: KEGG COMPOUND:121-34-6 "CAS Registry Number" xref: KEGG COMPOUND:C06672 "KEGG COMPOUND" is_a: CHEBI:25389 is_a: CHEBI:25238 relationship: is_conjugate_acid_of CHEBI:16632 [Term] id: CHEBI:27115 name: trihydroxybenzoic acids is_a: CHEBI:24676 [Term] id: CHEBI:30778 name: gallic acid alt_id: CHEBI:24180 alt_id: CHEBI:5268 synonym: "3,4,5-trihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,5-trihydroxybenzoic acid" RELATED [ChEBI:] synonym: "3,4,5-Trihydroxybenzoic acid" RELATED [KEGG COMPOUND:] synonym: "Gallic acid" EXACT [KEGG COMPOUND:] synonym: "Pyrogallol-5-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=C(O)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:149-91-7 "CAS Registry Number" xref: NIST Chemistry WebBook:149-91-7 "CAS Registry Number" xref: Beilstein:2050274 "Beilstein Registry Number" xref: Gmelin:27336 "Gmelin Registry Number" xref: KEGG COMPOUND:149-91-7 "CAS Registry Number" xref: KEGG COMPOUND:C01424 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16918 is_a: CHEBI:27115 [Term] id: CHEBI:28647 name: 3-O-methylgallic acid alt_id: CHEBI:1615 synonym: "3,4-dihydroxy-5-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydroxy-m-anisic acid" RELATED [ChemIDplus:] synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(cc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2695762 "Beilstein Registry Number" xref: ChemIDplus:3934-84-7 "CAS Registry Number" xref: KEGG COMPOUND:C05616 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30778 relationship: is_conjugate_acid_of CHEBI:19950 [Term] id: CHEBI:25238 name: methoxybenzoic acids is_a: CHEBI:22723 [Term] id: CHEBI:25280 name: methylbenzoic acids is_a: CHEBI:22723 [Term] id: CHEBI:36632 name: o-toluic acid alt_id: CHEBI:19782 alt_id: CHEBI:10610 synonym: "2-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orthotoluic acid" RELATED [ChEBI:] synonym: "o-Toluylic acid" RELATED [ChEBI:] synonym: "2-toluic acid" RELATED [ChEBI:] synonym: "2-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "o-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1072103 "Beilstein Registry Number" xref: ChemIDplus:118-90-1 "CAS Registry Number" xref: NIST Chemistry WebBook:118-90-1 "CAS Registry Number" xref: KEGG COMPOUND:118-90-1 "CAS Registry Number" xref: KEGG COMPOUND:C07215 "KEGG COMPOUND" is_a: CHEBI:25280 relationship: is_conjugate_acid_of CHEBI:28872 [Term] id: CHEBI:36635 name: p-toluic acid alt_id: CHEBI:9623 alt_id: CHEBI:20482 alt_id: CHEBI:47121 synonym: "4-Toluic acid" RELATED [ChemIDplus:] synonym: "4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Carboxytoluene" RELATED [ChemIDplus:] synonym: "p-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "p-Toluylic acid" RELATED [ChemIDplus:] synonym: "para-Toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Methylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "Crithminic acid" RELATED [KEGG COMPOUND:] synonym: "Toluenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "p-Toluic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:507600 "Beilstein Registry Number" xref: ChemIDplus:99-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:99-94-5 "CAS Registry Number" xref: KEGG COMPOUND:99-94-5 "CAS Registry Number" xref: KEGG COMPOUND:C01454 "KEGG COMPOUND" is_a: CHEBI:25280 relationship: is_conjugate_acid_of CHEBI:28856 [Term] id: CHEBI:10589 name: m-toluic acid synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-toluic acid" RELATED [ChemIDplus:] synonym: "beta-Bethylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Methylbenzoic acid" RELATED [ChemIDplus:] synonym: "m-Toluic Acid" EXACT [KEGG COMPOUND:] synonym: "m-Toluylic acid" RELATED [KEGG COMPOUND:] synonym: "meta-Toluic acid" RELATED [ChemIDplus:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:970526 "Beilstein Registry Number" xref: ChemIDplus:99-04-7 "CAS Registry Number" xref: KEGG COMPOUND:99-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C07211 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:28795 is_a: CHEBI:25280 [Term] id: CHEBI:25553 name: nitrobenzoic acids is_a: CHEBI:22723 [Term] id: CHEBI:26825 name: sulfobenzoic acids is_a: CHEBI:22723 is_a: CHEBI:33555 [Term] id: CHEBI:28585 name: 4-carboxy-4'-sulfoazobenzene alt_id: CHEBI:20326 alt_id: CHEBI:1796 is_a: CHEBI:26825 is_a: CHEBI:22682 [Term] id: CHEBI:48470 name: amidobenzoic acids is_a: CHEBI:22723 is_a: CHEBI:29347 [Term] id: CHEBI:47621 name: 2-(2,4-dichlorobenzoylamino)-5-(pyrimidin-2-yloxy)benzoic acid is_a: CHEBI:36683 is_a: CHEBI:48470 is_a: CHEBI:48535 [Term] id: CHEBI:23252 name: cinnamic acids is_a: CHEBI:25384 [Term] id: CHEBI:27386 name: cinnamic acid alt_id: CHEBI:3710 alt_id: CHEBI:23250 synonym: "3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Zimtsaeure" RELATED [ChEBI:] synonym: "benzenepropenoic acid" RELATED [ChemIDplus:] synonym: "benzylideneacetic acid" RELATED [ChemIDplus:] synonym: "phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:328659 "Gmelin Registry Number" xref: Beilstein:507757 "Beilstein Registry Number" xref: NIST Chemistry WebBook:621-82-9 "CAS Registry Number" xref: KEGG COMPOUND:621-82-9 "CAS Registry Number" xref: KEGG COMPOUND:C10438 "KEGG COMPOUND" xref: ChemIDplus:621-82-9 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:23248 is_a: CHEBI:23252 [Term] id: CHEBI:35697 name: trans-cinnamic acid alt_id: CHEBI:27073 alt_id: CHEBI:45845 alt_id: CHEBI:10720 synonym: "(2E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-3-phenylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "trans-Zimtsaeure" RELATED [ChEBI:] synonym: "PHENYLETHYLENECARBOXYLIC ACID" RELATED [MSDchem:] synonym: "(2E)-3-phenylacrylic acid" RELATED [MSDchem:] synonym: "(2E)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Cinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-Cinnamic acid" EXACT [KEGG COMPOUND:] synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:140-10-3 "CAS Registry Number" xref: ChemIDplus:1905952 "Beilstein Registry Number" xref: Gmelin:3731 "Gmelin Registry Number" xref: MSDchem:TCA "MSDchem" xref: ChemIDplus:140-10-3 "CAS Registry Number" xref: KEGG COMPOUND:140-10-3 "CAS Registry Number" xref: KEGG COMPOUND:C00423 "KEGG COMPOUND" is_a: CHEBI:27386 relationship: is_conjugate_acid_of CHEBI:15669 [Term] id: CHEBI:32356 name: 2,3-dihydroxy-trans-cinnamic acid synonym: "(2E)-3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2,3-Dihydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2097344 "Beilstein Registry Number" xref: KEGG COMPOUND:C12623 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35697 is_a: CHEBI:48681 [Term] id: CHEBI:35699 name: cis-cinnamic acid synonym: "(2Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-phenyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "cis-beta-carboxystyrene" RELATED [NIST Chemistry WebBook:] synonym: "cis-Zimtsaeure" RELATED [ChEBI:] synonym: "cis-cinnamic acid" EXACT [NIST Chemistry WebBook:] synonym: "C9H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-/f/h10H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:102-94-3 "CAS Registry Number" xref: Beilstein:2040579 "Beilstein Registry Number" xref: Gmelin:279588 "Gmelin Registry Number" is_a: CHEBI:27386 relationship: is_conjugate_acid_of CHEBI:35700 [Term] id: CHEBI:48541 name: 4-methoxycinnamic acid synonym: "3-(4-Methoxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(4-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methoxycinnamic acid" EXACT [ChemIDplus:] synonym: "p-Methoxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-4-Methoxycinnamic acid" RELATED [ChemIDplus:] synonym: "C10H10O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(C=CC(O)=O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:830-09-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:27386 [Term] id: CHEBI:48681 name: 2,3-dihydroxycinnamic acid synonym: "2,3-Dihydroxycinnamic acid" EXACT [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)acrylic acid" RELATED [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2937928 "Beilstein Registry Number" xref: ChemIDplus:31082-90-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:27386 [Term] id: CHEBI:24689 name: hydroxycinnamic acids is_a: CHEBI:23252 [Term] id: CHEBI:24688 name: monohydroxycinnamic acids is_a: CHEBI:24689 [Term] id: CHEBI:24031 name: ferulic acids is_a: CHEBI:24688 [Term] id: CHEBI:17620 name: ferulic acid alt_id: CHEBI:14260 alt_id: CHEBI:5046 alt_id: CHEBI:24030 synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ferulic acid" EXACT [IntEnz:] synonym: "4-Hydroxy-3-methoxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Ferulic acid" EXACT [KEGG COMPOUND:] synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" RELATED [ChEBI:] synonym: "4-hydroxy-3-methoxycinnamic acid" RELATED [ChEBI:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=CC(\\C=C\\C(O)=O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1135-24-6 "CAS Registry Number" xref: KEGG COMPOUND:C01494 "KEGG COMPOUND" is_a: CHEBI:24031 [Term] id: CHEBI:20582 name: 5-hydroxyferulic acid is_a: CHEBI:17620 [Term] id: CHEBI:27420 name: Diferulic acid alt_id: CHEBI:4535 alt_id: CHEBI:23714 is_a: CHEBI:17620 [Term] id: CHEBI:29749 name: ferulate alt_id: CHEBI:11848 alt_id: CHEBI:24029 alt_id: CHEBI:14259 synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [IntEnz:] synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "ferulate" EXACT [IntEnz:] synonym: "C10H9O4" RELATED FORMULA [ChEBI:] synonym: "COC1=C(O)C=CC(\\C=C\\C([O-])=O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+" RELATED InChI [ChEBI:] is_a: CHEBI:17620 [Term] id: CHEBI:27794 name: isoferulic acid alt_id: CHEBI:6010 alt_id: CHEBI:24888 is_a: CHEBI:24031 [Term] id: CHEBI:23401 name: coumaric acid synonym: "3-(hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxycinnamic acid" RELATED [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25429-38-3 "CAS Registry Number" is_a: CHEBI:24688 [Term] id: CHEBI:36090 name: 4-coumaric acid alt_id: CHEBI:20348 alt_id: CHEBI:20405 synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-coumaric acid" EXACT [ChemIDplus:] synonym: "4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "p-coumaric acid" RELATED [ChemIDplus:] synonym: "p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "p-hydroxyphenylacrylic acid" RELATED [ChemIDplus:] synonym: "para-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-[4-hydroxyphenyl]acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2207381 "Beilstein Registry Number" xref: ChemIDplus:7400-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7400-08-0 "CAS Registry Number" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:32373 [Term] id: CHEBI:17450 name: cis-4-coumaric acid alt_id: CHEBI:10488 alt_id: CHEBI:12807 synonym: "(2Z)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-p-coumaric acid" RELATED [ChemIDplus:] synonym: "(Z)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "cis-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "cis-p-coumaric acid" RELATED [ChemIDplus:] synonym: "cis-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "cis-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "cis-p-Coumarate" RELATED [KEGG COMPOUND:] synonym: "cis-p-coumaric acid" RELATED [IntEnz:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2207382 "Beilstein Registry Number" xref: ChemIDplus:4501-31-9 "CAS Registry Number" xref: KEGG COMPOUND:C06738 "KEGG COMPOUND" is_a: CHEBI:36090 [Term] id: CHEBI:17335 name: 4-O-beta-D-glucosyl-4-coumaric acid alt_id: CHEBI:20300 alt_id: CHEBI:11950 alt_id: CHEBI:1919 synonym: "4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:6528358 "Beilstein Registry Number" xref: KEGG COMPOUND:C04415 "KEGG COMPOUND" is_a: CHEBI:24282 relationship: has_functional_parent CHEBI:36090 relationship: is_conjugate_acid_of CHEBI:47893 [Term] id: CHEBI:16099 name: 4'-O-beta-D-glucosyl-cis-p-coumaric acid alt_id: CHEBI:11913 alt_id: CHEBI:1735 alt_id: CHEBI:20253 synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18O8" RELATED FORMULA [ChEBI:] synonym: "OC[C@H]1O[C@@H](Oc2ccc(\\C=C/C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:7170003 "Beilstein Registry Number" xref: KEGG COMPOUND:C06739 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:47892 is_a: CHEBI:17335 [Term] id: CHEBI:32374 name: trans-4-coumaric acid alt_id: CHEBI:1812 alt_id: CHEBI:43108 alt_id: CHEBI:27061 synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "(E)-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-4-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "trans-p-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-p-coumarinic acid" RELATED [ChemIDplus:] synonym: "trans-p-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "naringeninic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "p-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "4'-HYDROXYCINNAMIC ACID" RELATED [MSDchem:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2207383 "Beilstein Registry Number" xref: Gmelin:2245630 "Gmelin Registry Number" xref: NIST Chemistry WebBook:501-98-4 "CAS Registry Number" xref: KEGG COMPOUND:501-98-4 "CAS Registry Number" xref: KEGG COMPOUND:7400-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C00811 "KEGG COMPOUND" xref: MSDchem:HC4 "MSDchem" xref: ChemIDplus:501-98-4 "CAS Registry Number" is_a: CHEBI:36090 relationship: is_conjugate_acid_of CHEBI:12876 [Term] id: CHEBI:18176 name: 2-coumaric acid alt_id: CHEBI:19633 alt_id: CHEBI:19517 alt_id: CHEBI:1151 synonym: "2-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Cc1ccccc1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2207352 "Beilstein Registry Number" xref: ChemIDplus:583-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C03549 "KEGG COMPOUND" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:11594 [Term] id: CHEBI:28873 name: cis-2-coumaric acid alt_id: CHEBI:23284 alt_id: CHEBI:10469 synonym: "(2Z)-3-(2-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2-hydroxycinnamic acid" RELATED [ChEBI:] synonym: "2-Coumarinate" RELATED [KEGG COMPOUND:] synonym: "cis-2-Hydroxy cinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2207353 "Beilstein Registry Number" xref: KEGG COMPOUND:C05838 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:47921 is_a: CHEBI:18176 [Term] id: CHEBI:18125 name: trans-2-coumaric acid alt_id: CHEBI:39811 alt_id: CHEBI:27048 alt_id: CHEBI:19516 alt_id: CHEBI:1047 alt_id: CHEBI:11541 synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(E)-o-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "o-hydroxy-trans-cinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "trans-o-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" RELATED [MSDchem:] synonym: "2-Coumarate" RELATED [KEGG COMPOUND:] synonym: "2-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "o-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-2-Hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1100900 "Beilstein Registry Number" xref: Gmelin:1319861 "Gmelin Registry Number" xref: NIST Chemistry WebBook:614-60-8 "CAS Registry Number" xref: MSDchem:2HC "MSDchem" xref: ChemIDplus:614-60-8 "CAS Registry Number" xref: KEGG COMPOUND:583-17-5 "CAS Registry Number" xref: KEGG COMPOUND:614-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01772 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:12875 is_a: CHEBI:18176 [Term] id: CHEBI:47925 name: 3-coumaric acid synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)acrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-coumaric acid" EXACT [ChemIDplus:] synonym: "3-hydroxycinnamic acid" RELATED [ChemIDplus:] synonym: "m-coumaric acid" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxycinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1cccc(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2690254 "Beilstein Registry Number" xref: ChemIDplus:588-30-7 "CAS Registry Number" xref: NIST Chemistry WebBook:588-30-7 "CAS Registry Number" is_a: CHEBI:23401 relationship: is_conjugate_acid_of CHEBI:47927 [Term] id: CHEBI:32357 name: trans-3-coumaric acid synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-Coumaric acid" RELATED [KEGG COMPOUND:] synonym: "trans-3-Hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:14755-02-3 "CAS Registry Number" xref: NIST Chemistry WebBook:14755-02-3 "CAS Registry Number" xref: Beilstein:2084229 "Beilstein Registry Number" xref: Gmelin:2245631 "Gmelin Registry Number" xref: KEGG COMPOUND:588-30-7 "CAS Registry Number" xref: KEGG COMPOUND:C12621 "KEGG COMPOUND" is_a: CHEBI:47925 relationship: is_conjugate_acid_of CHEBI:47928 [Term] id: CHEBI:47926 name: cis-3-coumaric acid synonym: "(2Z)-3-(3-hydroxyphenyl)acrylic acid" RELATED [ChEBI:] synonym: "(2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:3196644 "Beilstein Registry Number" is_a: CHEBI:47925 [Term] id: CHEBI:24282 name: glucosyl hydroxycinnamic acids is_a: CHEBI:24688 [Term] id: CHEBI:17531 name: trans-beta-D-glucosyl-2-hydroxycinnamic acid alt_id: CHEBI:27071 alt_id: CHEBI:10736 alt_id: CHEBI:12877 synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" RELATED [ChEBI:] synonym: "(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate" RELATED [ChEBI:] synonym: "beta-D-Glucosyl-2-coumarate" RELATED [KEGG COMPOUND:] synonym: "trans-beta-D-Glucosyl-2-hydroxycinnamate" RELATED [KEGG COMPOUND:] synonym: "C15H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H]1O[C@@H](OC2=CC=CC=C2\\C=C\\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05158 "KEGG COMPOUND" is_a: CHEBI:24282 [Term] id: CHEBI:15714 name: sinapic acid alt_id: CHEBI:26681 alt_id: CHEBI:9152 alt_id: CHEBI:45676 synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dimethoxy-4-hydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Sinapic acid" EXACT [KEGG COMPOUND:] synonym: "SINAPINATE" RELATED [MSDchem:] synonym: "C11H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(O)=O)cc(OC)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2699118 "Beilstein Registry Number" xref: ChemIDplus:530-59-6 "CAS Registry Number" xref: NIST Chemistry WebBook:530-59-6 "CAS Registry Number" xref: KEGG COMPOUND:530-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C00482 "KEGG COMPOUND" xref: MSDchem:SXX "MSDchem" is_a: CHEBI:24688 relationship: is_conjugate_acid_of CHEBI:30023 [Term] id: CHEBI:36281 name: caffeic acid synonym: "3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=Cc1ccc(O)c(O)c1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2210883 "Beilstein Registry Number" is_a: CHEBI:24689 [Term] id: CHEBI:17395 name: cis-caffeic acid alt_id: CHEBI:19881 alt_id: CHEBI:3292 alt_id: CHEBI:19880 alt_id: CHEBI:22979 alt_id: CHEBI:13929 synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxycinnamic acid" RELATED [KEGG COMPOUND:] synonym: "Caffeate" RELATED [KEGG COMPOUND:] synonym: "Caffeic acid" RELATED [KEGG COMPOUND:] synonym: "cis-Caffeic acid" EXACT [KEGG COMPOUND:] synonym: "cis-caffeic acid" EXACT [IntEnz:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C1=CC(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:331-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01481 "KEGG COMPOUND" is_a: CHEBI:36281 [Term] id: CHEBI:16433 name: trans-caffeic acid alt_id: CHEBI:11692 alt_id: CHEBI:41964 alt_id: CHEBI:1379 alt_id: CHEBI:19877 alt_id: CHEBI:11691 alt_id: CHEBI:12870 synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CAFFEIC ACID" RELATED [MSDchem:] synonym: "3,4-Dihydroxy-trans-cinnamate" RELATED [KEGG COMPOUND:] synonym: "trans-Caffeate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydroxy-trans-cinnamate" RELATED [ChEBI:] synonym: "trans-caffeate" RELATED [ChEBI:] synonym: "trans-caffeic acid" EXACT [IntEnz:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+" RELATED InChI [ChEBI:] xref: Beilstein:1954563 "Beilstein Registry Number" xref: MSDchem:DHC "MSDchem" xref: KEGG COMPOUND:501-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C01197 "KEGG COMPOUND" xref: ChemIDplus:501-16-6 "CAS Registry Number" is_a: CHEBI:36281 [Term] id: CHEBI:23468 name: cyclohexadienecarboxylic acids is_a: CHEBI:25384 [Term] id: CHEBI:18242 name: cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid alt_id: CHEBI:10466 alt_id: CHEBI:23281 alt_id: CHEBI:12805 alt_id: CHEBI:23302 synonym: "(2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate" RELATED [IUBMB:] synonym: "rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate" RELATED [KEGG COMPOUND:] synonym: "cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate" RELATED [IntEnz:] synonym: "C10H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06579 "KEGG COMPOUND" xref: ChEBI:c0379 "UM-BBD compID" is_a: CHEBI:23468 [Term] id: CHEBI:15941 name: 2,3-dihydroxy-2,3-dihydrobenzoic acid alt_id: CHEBI:19311 alt_id: CHEBI:11423 alt_id: CHEBI:877 alt_id: CHEBI:11420 synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-2,3-dihydrobenzoic acid" EXACT [IntEnz:] synonym: "2,3-Dihydro-2,3-dihydroxybenzoate" RELATED [KEGG COMPOUND:] synonym: "2,3-Dihydroxy-2,3-dihydrobenzoate" RELATED [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=CC=C(C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04171 "KEGG COMPOUND" is_a: CHEBI:23468 [Term] id: CHEBI:48968 name: (2S,3S)-2,3-dihydro-2,3-dihydroxybenzoic acid synonym: "(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C([C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2937647 "Beilstein Registry Number" is_a: CHEBI:15941 relationship: is_enantiomer_of CHEBI:48969 [Term] id: CHEBI:48969 name: (2R,3R)-2,3-dihydro-2,3-dihydroxybenzoic acid synonym: "(5R,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2937648 "Beilstein Registry Number" is_a: CHEBI:15941 relationship: is_enantiomer_of CHEBI:48968 [Term] id: CHEBI:16100 name: 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:18889 alt_id: CHEBI:504 alt_id: CHEBI:11156 synonym: "1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate" RELATED [IntEnz:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)C1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: ChEBI:c0252 "UM-BBD compID" xref: KEGG COMPOUND:C06731 "KEGG COMPOUND" is_a: CHEBI:23468 [Term] id: CHEBI:17641 name: 1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:553 alt_id: CHEBI:18951 alt_id: CHEBI:11181 synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" RELATED [ChEBI:] synonym: "1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" RELATED [IntEnz:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC=CC(O)(C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06720 "KEGG COMPOUND" xref: ChEBI:c0244 "UM-BBD compID" is_a: CHEBI:23468 [Term] id: CHEBI:17095 name: cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:23272 alt_id: CHEBI:10460 alt_id: CHEBI:20443 alt_id: CHEBI:12791 synonym: "1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid" EXACT [IntEnz:] synonym: "rel-(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [ChEBI:] synonym: "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:] xref: Beilstein:9552064 "Beilstein Registry Number" xref: KEGG COMPOUND:C06729 "KEGG COMPOUND" xref: UM-BBD:c0203 "UM-BBD compID" is_a: CHEBI:23468 [Term] id: CHEBI:49008 name: (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid synonym: "(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1/f/h10H" RELATED InChI [ChEBI:] is_a: CHEBI:17095 relationship: is_enantiomer_of CHEBI:49009 [Term] id: CHEBI:49009 name: (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid synonym: "(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1/f/h10H" RELATED InChI [ChEBI:] is_a: CHEBI:17095 relationship: is_enantiomer_of CHEBI:49008 [Term] id: CHEBI:36104 name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid synonym: "1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "OC1C=CC=CC1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2832887 "Beilstein Registry Number" xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C04634 "KEGG COMPOUND" is_a: CHEBI:23468 relationship: is_conjugate_acid_of CHEBI:17708 [Term] id: CHEBI:18340 name: cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid alt_id: CHEBI:23274 alt_id: CHEBI:554 synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid" RELATED [IUPAC:] synonym: "1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylic acid" RELATED [IUPAC:] synonym: "rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:] xref: UM-BBD:100459-00-5 "CAS Registry Number" xref: ChEBI:c0280 "UM-BBD compID" xref: KEGG COMPOUND:C06321 "KEGG COMPOUND" is_a: CHEBI:36104 relationship: is_conjugate_acid_of CHEBI:36465 [Term] id: CHEBI:37889 name: (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "C7H8O4" RELATED FORMULA [ChemIDplus:] synonym: "O[C@@H]1C=CC=C[C@@]1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:32359-20-9 "CAS Registry Number" xref: Beilstein:7369721 "Beilstein Registry Number" is_a: CHEBI:18340 relationship: is_enantiomer_of CHEBI:37888 [Term] id: CHEBI:37888 name: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid synonym: "(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" RELATED [ChEBI:] synonym: "(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O4" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=CC=C[C@]1(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:10335631 "Beilstein Registry Number" is_a: CHEBI:18340 relationship: is_enantiomer_of CHEBI:37889 [Term] id: CHEBI:49262 name: cyclohexa-1,5-diene-1-carboxylic acid synonym: "3,4-dihydrobenzoic acid" RELATED [ChEBI:] synonym: "cyclohexa-1,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:2431062 "Beilstein Registry Number" xref: ChemIDplus:40002-23-1 "CAS Registry Number" is_a: CHEBI:23468 [Term] id: CHEBI:23483 name: cyclohexenecarboxylic acids is_a: CHEBI:25384 [Term] id: CHEBI:36999 name: perillic acid alt_id: CHEBI:29661 alt_id: CHEBI:25936 synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isopropenylcyclohex-1-enecarboxylic acid" RELATED [ChemIDplus:] synonym: "Perillic acid" EXACT [KEGG COMPOUND:] synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)C1CCC(=CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:7694-45-3 "CAS Registry Number" xref: KEGG COMPOUND:7694-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C11924 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:23483 [Term] id: CHEBI:16119 name: shikimic acid alt_id: CHEBI:45740 alt_id: CHEBI:26664 alt_id: CHEBI:9133 alt_id: CHEBI:26662 synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Shikimate" RELATED [KEGG COMPOUND:] synonym: "Shikimic acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:138-59-0 "CAS Registry Number" xref: Beilstein:2210055 "Beilstein Registry Number" xref: MSDchem:SKM "MSDchem" xref: ChemIDplus:138-59-0 "CAS Registry Number" xref: KEGG COMPOUND:138-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C00493 "KEGG COMPOUND" is_a: CHEBI:23483 is_a: CHEBI:35868 relationship: is_conjugate_acid_of CHEBI:36208 [Term] id: CHEBI:30918 name: 3-dehydroshikimic acid alt_id: CHEBI:1488 alt_id: CHEBI:19999 alt_id: CHEBI:2052 synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-dehydroshikimic acid" RELATED [ChEBI:] synonym: "3-Dehydroshikimate" RELATED [KEGG COMPOUND:] synonym: "3-dehydroshikimic acid" EXACT [ChEBI:] synonym: "5-Dehydroshikimate" RELATED [KEGG COMPOUND:] synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2099598 "Beilstein Registry Number" xref: KEGG COMPOUND:C02637 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 relationship: is_conjugate_acid_of CHEBI:16630 [Term] id: CHEBI:16428 name: 4-coumaroylshikimic acid alt_id: CHEBI:11980 alt_id: CHEBI:1814 alt_id: CHEBI:20350 synonym: "(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-coumaroylshikimic acid" EXACT [IntEnz:] synonym: "4-Coumaroylshikimate" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-Coumaroyl)shikimate" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-(4-coumaroyl)shikimate" RELATED [ChEBI:] synonym: "C16H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02947 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16119 [Term] id: CHEBI:25483 name: naphthoic acid synonym: "naphthalenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:36466 name: 1-naphthoic acid alt_id: CHEBI:34096 alt_id: CHEBI:19073 synonym: "1-Carboxynaphthalene" RELATED [KEGG COMPOUND:] synonym: "1-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "1-naphthalenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthoic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:86-55-5 "CAS Registry Number" xref: KEGG COMPOUND:C14091 "KEGG COMPOUND" xref: Beilstein:1908896 "Beilstein Registry Number" xref: Gmelin:28651 "Gmelin Registry Number" xref: ChemIDplus:86-55-5 "CAS Registry Number" xref: NIST Chemistry WebBook:86-55-5 "CAS Registry Number" xref: ChEBI:c0723 "UM-BBD compID" is_a: CHEBI:25483 relationship: is_conjugate_acid_of CHEBI:36298 [Term] id: CHEBI:36106 name: 2-naphthoic acid alt_id: CHEBI:19725 alt_id: CHEBI:30900 alt_id: CHEBI:34299 synonym: "2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "beta-naphthoic acid" RELATED [ChemIDplus:] synonym: "isonaphthoic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Naphthalenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-Naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "beta-Naphthoic acid" RELATED [KEGG COMPOUND:] synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Gmelin:185326 "Gmelin Registry Number" xref: ChemIDplus:93-09-4 "CAS Registry Number" xref: NIST Chemistry WebBook:93-09-4 "CAS Registry Number" xref: Beilstein:972039 "Beilstein Registry Number" xref: KEGG COMPOUND:93-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C14101 "KEGG COMPOUND" is_a: CHEBI:25483 relationship: is_conjugate_acid_of CHEBI:36107 [Term] id: CHEBI:36108 name: 1-hydroxy-2-naphthoic acid alt_id: CHEBI:634 alt_id: CHEBI:19050 synonym: "1-Hydroxy-2-naphthoic acid" EXACT [KEGG COMPOUND:] synonym: "1-Naphthol-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1-hydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "1-hydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-carboxy-1-naphthol" RELATED [ChemIDplus:] synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=C2C=CC=CC2=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)" RELATED InChI [ChEBI:] xref: Gmelin:721746 "Gmelin Registry Number" xref: ChemIDplus:86-48-6 "CAS Registry Number" xref: KEGG COMPOUND:86-48-6 "CAS Registry Number" xref: Beilstein:974438 "Beilstein Registry Number" xref: KEGG COMPOUND:C03203 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15992 relationship: has_functional_parent CHEBI:36106 is_a: CHEBI:35868 [Term] id: CHEBI:18094 name: 1,4-dihydroxy-2-naphthoic acid alt_id: CHEBI:539 alt_id: CHEBI:18933 synonym: "1,4-Dihydroxy-2-naphthalenecarboxylic acid" RELATED [ChemIDplus:] synonym: "1,4-dihydroxynaphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(O)c2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2111226 "Beilstein Registry Number" xref: ChemIDplus:31519-22-9 "CAS Registry Number" xref: KEGG COMPOUND:C03657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36106 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:11173 [Term] id: CHEBI:33199 name: propynoic acid alt_id: CHEBI:26303 alt_id: CHEBI:8503 synonym: "2-propynoic acid" RELATED [NIST Chemistry WebBook:] synonym: "HC#CCOOH" RELATED [NIST Chemistry WebBook:] synonym: "Propinsaeure" RELATED [ChEBI:] synonym: "Propiolsaeure" RELATED [ChEBI:] synonym: "carboxyacetylene" RELATED [NIST Chemistry WebBook:] synonym: "prop-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "propargylic acid" RELATED [NIST Chemistry WebBook:] synonym: "propinic acid" RELATED [ChEBI:] synonym: "Acetylenecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Propiolic acid" RELATED [KEGG COMPOUND:] synonym: "C3H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:471-25-0 "CAS Registry Number" xref: NIST Chemistry WebBook:471-25-0 "CAS Registry Number" xref: Gmelin:81893 "Gmelin Registry Number" xref: Beilstein:878176 "Beilstein Registry Number" xref: KEGG COMPOUND:471-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C00804 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:15364 [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:26421 [Term] id: CHEBI:15940 name: nicotinic acid alt_id: CHEBI:44319 alt_id: CHEBI:25538 alt_id: CHEBI:7559 synonym: "3-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI:] synonym: "m-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Nikotinsaeure" RELATED [ChEBI:] synonym: "P.P. factor" RELATED [NIST Chemistry WebBook:] synonym: "PP factor" RELATED [NIST Chemistry WebBook:] synonym: "anti-pellagra vitamin" RELATED [NIST Chemistry WebBook:] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pellagra preventive factor" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "NICOTINIC ACID" EXACT [MSDchem:] synonym: "3-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Niacin" RELATED [KEGG COMPOUND:] synonym: "Nicotinic acid" EXACT [KEGG COMPOUND:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:109591 "Beilstein Registry Number" xref: Gmelin:3340 "Gmelin Registry Number" xref: ChemIDplus:59-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:59-67-6 "CAS Registry Number" xref: MSDchem:NIO "MSDchem" xref: KEGG COMPOUND:59-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C00253 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32544 is_a: CHEBI:26420 is_a: CHEBI:26416 [Term] id: CHEBI:16168 name: 6-hydroxynicotinic acid alt_id: CHEBI:12219 alt_id: CHEBI:20731 alt_id: CHEBI:2200 synonym: "6-hydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-hydroxynicotinic acid" EXACT [IntEnz:] synonym: "6-Hydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "6-Hydroxynicotinic acid" EXACT [KEGG COMPOUND:] synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:115991 "Beilstein Registry Number" xref: ChemIDplus:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:5006-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C01020 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:17693 name: 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid alt_id: CHEBI:11764 alt_id: CHEBI:1466 alt_id: CHEBI:19974 synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid" EXACT [IntEnz:] synonym: "3-Carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-4-methoxy-N-methyl-2-pyridone" RELATED [ChEBI:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(C(O)=O)C(=O)N(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04447 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:25340 is_a: CHEBI:38183 [Term] id: CHEBI:15821 name: 5-hydroxy-6-methylpyridine-3-carboxylic acid alt_id: CHEBI:1519 alt_id: CHEBI:20038 alt_id: CHEBI:11804 alt_id: CHEBI:11808 synonym: "5-hydroxy-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT [IntEnz:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(C=C1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01270 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:25340 [Term] id: CHEBI:16409 name: 5-pyridoxic acid alt_id: CHEBI:1525 synonym: "5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-pyridoxic acid" EXACT [ChemIDplus:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(C(O)=O)C(CO)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)" RELATED InChI [ChEBI:] xref: Beilstein:162958 "Beilstein Registry Number" xref: ChemIDplus:524-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" is_a: CHEBI:38182 relationship: is_conjugate_acid_of CHEBI:30960 is_a: CHEBI:38196 is_a: CHEBI:25340 relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:17154 name: nicotinamide alt_id: CHEBI:25521 alt_id: CHEBI:14645 alt_id: CHEBI:7556 alt_id: CHEBI:44258 synonym: "3-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "beta-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "Nicotinamid" RELATED [ChEBI:] synonym: "Nicotinsaeureamid" RELATED [ChEBI:] synonym: "Nikotinamid" RELATED [ChemIDplus:] synonym: "Nikotinsaeureamid" RELATED [ChEBI:] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "nicotinamide" EXACT [IntEnz:] synonym: "Niacinamide" RELATED [KEGG COMPOUND:] synonym: "Nicotinamide" EXACT [KEGG COMPOUND:] synonym: "Nicotinic acid amide" RELATED [KEGG COMPOUND:] synonym: "Vitamin PP" RELATED [KEGG COMPOUND:] synonym: "NICOTINAMIDE" EXACT [MSDchem:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] xref: Gmelin:3336 "Gmelin Registry Number" xref: Beilstein:383619 "Beilstein Registry Number" xref: NIST Chemistry WebBook:98-92-0 "CAS Registry Number" xref: ChemIDplus:98-92-0 "CAS Registry Number" xref: KEGG COMPOUND:98-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C00153 "KEGG COMPOUND" xref: MSDchem:NCA "MSDchem" relationship: has_functional_parent CHEBI:15940 is_a: CHEBI:25529 is_a: CHEBI:26416 [Term] id: CHEBI:16797 name: 1-methylnicotinamide alt_id: CHEBI:11267 alt_id: CHEBI:18635 alt_id: CHEBI:646 synonym: "3-(Aminocarbonyl)-1-methylpyridinium" RELATED [ChemIDplus:] synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-Methylnicotinamide" RELATED [ChemIDplus:] synonym: "Trigonellinamide" RELATED [ChemIDplus:] synonym: "1-methylnicotinamide" EXACT [IntEnz:] synonym: "1-Methylnicotinamide" EXACT [KEGG COMPOUND:] synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CC(=CC=C1)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" RELATED InChI [ChEBI:] xref: ChemIDplus:3106-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C02918 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:39634 name: N-\{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}nicotinamide synonym: "N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE" RELATED [MSDchem:] synonym: "C24H24N6O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CC1)c2ccc(cc2)-c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/f/h27-28H" RELATED InChI [ChEBI:] xref: MSDchem:199 "MSDchem" is_a: CHEBI:46771 is_a: CHEBI:46920 is_a: CHEBI:46848 relationship: has_functional_parent CHEBI:17154 [Term] id: CHEBI:49087 name: 2,6-dihydroxynicotinic acid synonym: "2,6-Dihydroxynicotinate" RELATED [KEGG COMPOUND:] synonym: "2,6-dihydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h8-10H" RELATED InChI [ChEBI:] xref: Beilstein:136983 "Beilstein Registry Number" xref: KEGG COMPOUND:C15523 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:16453 name: 1,4,5,6-tetrahydro-6-oxonicotinic acid alt_id: CHEBI:533 alt_id: CHEBI:18925 alt_id: CHEBI:11168 synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6-Tetrahydro-6-oxonicotinate" RELATED [KEGG COMPOUND:] synonym: "1,4,5,6-tetrahydro-6-oxonicotinic acid" EXACT [IntEnz:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CNC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:472164 "Beilstein Registry Number" xref: ChemIDplus:5155-13-5 "CAS Registry Number" xref: KEGG COMPOUND:C04226 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15940 [Term] id: CHEBI:28747 name: picolinic acid alt_id: CHEBI:47159 alt_id: CHEBI:8201 alt_id: CHEBI:26128 synonym: "2-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picolinic acid" RELATED [ChEBI:] synonym: "alpha-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pyridinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Picolinic acid" EXACT [KEGG COMPOUND:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:109595 "Beilstein Registry Number" xref: Gmelin:3318 "Gmelin Registry Number" xref: ChemIDplus:98-98-6 "CAS Registry Number" xref: NIST Chemistry WebBook:98-98-6 "CAS Registry Number" xref: KEGG COMPOUND:98-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C10164 "KEGG COMPOUND" is_a: CHEBI:26420 relationship: is_conjugate_acid_of CHEBI:38184 [Term] id: CHEBI:6032 name: isonicotinic acid synonym: "4-carboxypyridine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-picolinic acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "p-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Isonicotinic acid" EXACT [KEGG COMPOUND:] synonym: "isonicotinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=NC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)" RELATED InChI [ChEBI:] xref: Beilstein:109599 "Beilstein Registry Number" xref: ChemIDplus:55-22-1 "CAS Registry Number" xref: KEGG COMPOUND:55-22-1 "CAS Registry Number" xref: NIST Chemistry WebBook:55-22-1 "CAS Registry Number" xref: Gmelin:68876 "Gmelin Registry Number" xref: KEGG COMPOUND:C07446 "KEGG COMPOUND" is_a: CHEBI:26420 relationship: is_conjugate_acid_of CHEBI:38186 [Term] id: CHEBI:17405 name: 4-pyridoxic acid alt_id: CHEBI:1928 alt_id: CHEBI:20474 synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" RELATED [ChemIDplus:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pyridoxinecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-pyridoxinic acid" RELATED [ChemIDplus:] synonym: "4-pyridoxylic acid" RELATED [ChemIDplus:] synonym: "pyridoxic acid" RELATED [ChemIDplus:] synonym: "4-Pyridoxate" RELATED [KEGG COMPOUND:] synonym: "4-Pyridoxic acid" EXACT [KEGG COMPOUND:] synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(C(O)=O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:384006 "Beilstein Registry Number" xref: KEGG COMPOUND:82-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C00847 "KEGG COMPOUND" xref: ChemIDplus:82-82-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:6032 is_a: CHEBI:25340 is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:27306 relationship: is_conjugate_acid_of CHEBI:30959 [Term] id: CHEBI:40960 name: 2-[4-(\{2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl\}amino)-4-methylpiperidin-1-yl]isonicotinic acid relationship: has_functional_parent CHEBI:6032 is_a: CHEBI:22339 is_a: CHEBI:46766 is_a: CHEBI:48585 is_a: CHEBI:48588 [Term] id: CHEBI:26447 name: pyrimidinemonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:39447 [Term] id: CHEBI:27592 name: ectoine alt_id: CHEBI:4756 alt_id: CHEBI:23898 alt_id: CHEBI:49406 synonym: "(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Ectoine" EXACT [KEGG COMPOUND:] synonym: "C6H10N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=N[C@@H](CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1/f/h7,9H" RELATED InChI [ChEBI:] xref: Beilstein:7288977 "Beilstein Registry Number" xref: KEGG COMPOUND:C06231 "KEGG COMPOUND" xref: ChemIDplus:96702-03-3 "CAS Registry Number" is_a: CHEBI:26447 [Term] id: CHEBI:17477 name: uracil-5-carboxylic acid alt_id: CHEBI:15289 alt_id: CHEBI:9883 alt_id: CHEBI:27211 alt_id: CHEBI:27212 synonym: "2,4-Dihydroxy-5-pyrimidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxyuracil" RELATED [ChemIDplus:] synonym: "Isoorotic acid" RELATED [ChemIDplus:] synonym: "Steviolbioside" RELATED [ChemIDplus:] synonym: "Uracil-5-carboxylic acid" EXACT [ChemIDplus:] synonym: "uracil 5-carboxylic acid" RELATED [IntEnz:] synonym: "Uracil 5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Uracil 5-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:23945-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C03030 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:26447 [Term] id: CHEBI:16742 name: orotic acid alt_id: CHEBI:25720 alt_id: CHEBI:7787 alt_id: CHEBI:44781 synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Orotsaeure" RELATED [ChEBI:] synonym: "Orotic acid" EXACT [KEGG COMPOUND:] synonym: "Uracil-6-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "OROTIC ACID" EXACT [MSDchem:] synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" RELATED InChI [ChEBI:] xref: Gmelin:101990 "Gmelin Registry Number" xref: Beilstein:383901 "Beilstein Registry Number" xref: ChemIDplus:65-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:65-86-1 "CAS Registry Number" xref: KEGG COMPOUND:65-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C00295 "KEGG COMPOUND" xref: MSDchem:ORO "MSDchem" is_a: CHEBI:26447 relationship: has_functional_parent CHEBI:17568 relationship: is_conjugate_acid_of CHEBI:30839 [Term] id: CHEBI:30865 name: dihydroorotic acid synonym: "2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydroorotic acid" RELATED [ChemIDplus:] synonym: "Hydroorotic acid" RELATED [ChemIDplus:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)" RELATED InChI [ChEBI:] xref: ChemIDplus:155-54-4 "CAS Registry Number" xref: Beilstein:155267 "Beilstein Registry Number" xref: Beilstein:83959 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16742 relationship: is_conjugate_acid_of CHEBI:30867 [Term] id: CHEBI:30866 name: (R)-dihydroorotic acid synonym: "(4R)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4,5-dihydroorotic acid" RELATED [ChEBI:] synonym: "4,5-dihydro-D-orotic acid" RELATED [ChEBI:] synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:83958 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:17025 is_a: CHEBI:30865 [Term] id: CHEBI:17025 name: (S)-dihydroorotic acid alt_id: CHEBI:18778 alt_id: CHEBI:417 synonym: "(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydroorotic acid" RELATED [ChEBI:] synonym: "Dihydro-L-orotic acid" RELATED [KEGG COMPOUND:] synonym: "L-Dihydroorotic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@@H]1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:1473795 "Gmelin Registry Number" xref: Beilstein:83957 "Beilstein Registry Number" xref: KEGG COMPOUND:5988-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C00337 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:30866 is_a: CHEBI:30865 relationship: is_conjugate_acid_of CHEBI:30864 [Term] id: CHEBI:42132 name: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:42535 name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid is_a: CHEBI:26447 is_a: CHEBI:38337 is_a: CHEBI:37143 [Term] id: CHEBI:35688 name: benzimidazolecarboxylic acids synonym: "benzimidazolecarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:25384 is_a: CHEBI:22715 [Term] id: CHEBI:3347 name: candesartan synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPAC:] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPHAR:] synonym: "Blopress" RELATED BRAND_NAME [KEGG DRUG:] synonym: "CV-11974" RELATED [ChemIDplus:] synonym: "C24H20N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)-c4ccccc4-c5nnn[nH]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/f/h26,31H" RELATED InChI [ChEBI:] xref: ChemIDplus:139481-59-7 "CAS Registry Number" xref: KEGG COMPOUND:139481-59-7 "CAS Registry Number" xref: Beilstein:6377719 "Beilstein Registry Number" xref: KEGG COMPOUND:C07468 "KEGG COMPOUND" xref: KEGG DRUG:D00522 "KEGG DRUG" xref: DrugBank:DB00796 "DrugBank" xref: Patent:EP459136 "Patent" xref: Patent:US5196444 "Patent" is_a: CHEBI:35674 is_a: CHEBI:35688 is_a: CHEBI:48420 [Term] id: CHEBI:46117 name: 1H-benzimidazole-2-carboxylic acid alt_id: CHEBI:36637 alt_id: CHEBI:46113 synonym: "1H-benzimidazole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: Beilstein:131792 "Beilstein Registry Number" xref: Gmelin:364595 "Gmelin Registry Number" xref: MSDchem:TRM "MSDchem" is_a: CHEBI:35688 [Term] id: CHEBI:30751 name: formic acid alt_id: CHEBI:42460 alt_id: CHEBI:24082 alt_id: CHEBI:5145 synonym: "Ameisensaeure" RELATED [ChEBI:] synonym: "H-COOH" RELATED [IUPAC:] synonym: "HCOOH" RELATED [NIST Chemistry WebBook:] synonym: "formic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methoic acid" RELATED [ChEBI:] synonym: "FORMIC ACID" EXACT [MSDchem:] synonym: "Formic acid" EXACT [KEGG COMPOUND:] synonym: "Methanoic acid" RELATED [KEGG COMPOUND:] synonym: "CH2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1008 "Gmelin Registry Number" xref: Beilstein:1209246 "Beilstein Registry Number" xref: ChemIDplus:64-18-6 "CAS Registry Number" xref: NIST Chemistry WebBook:64-18-6 "CAS Registry Number" xref: LIPID MAPS:LMFA01010040 "LIPID MAPS instance" xref: MSDchem:FMT "MSDchem" xref: KEGG COMPOUND:64-18-6 "CAS Registry Number" xref: KEGG COMPOUND:C00058 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15740 is_a: CHEBI:25384 [Term] id: CHEBI:16397 name: formamide alt_id: CHEBI:5143 alt_id: CHEBI:40895 alt_id: CHEBI:24078 alt_id: CHEBI:14275 synonym: "Ameisensaeureamid" RELATED [ChEBI:] synonym: "Formamid" RELATED [ChEBI:] synonym: "Methanamid" RELATED [ChEBI:] synonym: "carbamaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "formimidic acid" RELATED [ChemIDplus:] synonym: "Formamide" EXACT [KEGG COMPOUND:] synonym: "Methanamide" RELATED [KEGG COMPOUND:] synonym: "FORMAMIDE" EXACT [MSDchem:] synonym: "formamide" EXACT [IntEnz:] synonym: "CH3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2" RELATED InChI [ChEBI:] xref: Beilstein:505995 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-12-7 "CAS Registry Number" xref: Gmelin:824 "Gmelin Registry Number" xref: KEGG COMPOUND:75-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C00488 "KEGG COMPOUND" xref: MSDchem:ARF "MSDchem" xref: ChemIDplus:75-12-7 "CAS Registry Number" xref: UM-BBD:c0796 "UM-BBD compID" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30751 relationship: is_tautomer_of CHEBI:48431 [Term] id: CHEBI:35877 name: 5-formamidopyrimidine synonym: "N-pyrimidin-5-ylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "formamidopyrimidine" RELATED [ChEBI:] synonym: "C5H5N3O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:907177 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:38339 [Term] id: CHEBI:17945 name: N-cyclohexylformamide alt_id: CHEBI:7261 alt_id: CHEBI:12595 alt_id: CHEBI:41747 synonym: "N-Cyclohexylformamid" RELATED [ChEBI:] synonym: "N-Zyklohexylformamid" RELATED [ChEBI:] synonym: "N-cyclohexylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "formamidocyclohexane" RELATED [ChemIDplus:] synonym: "N-Cyclohexylformamide" EXACT [KEGG COMPOUND:] synonym: "N-cyclohexylformamide" EXACT [IntEnz:] synonym: "CYCLOHEXYLFORMAMIDE" RELATED [MSDchem:] synonym: "C7H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Gmelin:1650668 "Gmelin Registry Number" xref: ChemIDplus:2040181 "Beilstein Registry Number" xref: ChemIDplus:766-93-8 "CAS Registry Number" xref: NIST Chemistry WebBook:766-93-8 "CAS Registry Number" xref: UM-BBD:c0909 "UM-BBD compID" xref: KEGG COMPOUND:766-93-8 "CAS Registry Number" xref: KEGG COMPOUND:C11519 "KEGG COMPOUND" xref: MSDchem:CXF "MSDchem" relationship: has_functional_parent CHEBI:16397 [Term] id: CHEBI:17741 name: N,N-dimethylformamide alt_id: CHEBI:7076 alt_id: CHEBI:42077 alt_id: CHEBI:12425 alt_id: CHEBI:21454 synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethylformamide" EXACT [IntEnz:] synonym: "Dimethylformamide" RELATED [ChemIDplus:] synonym: "N-Formyldimethylamine" RELATED [NIST Chemistry WebBook:] synonym: "DMF" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethylformamide" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethylmethanamide" RELATED [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:68-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:68-12-2 "CAS Registry Number" xref: KEGG COMPOUND:68-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C03134 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16397 [Term] id: CHEBI:28219 name: N-furfurylformamide alt_id: CHEBI:21719 alt_id: CHEBI:7284 relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:24129 [Term] id: CHEBI:43989 name: morpholine-4-carbaldehyde relationship: has_functional_parent CHEBI:16397 is_a: CHEBI:38785 [Term] id: CHEBI:41117 name: N-benzylformamide synonym: "N-(phenylmethyl)formamide" RELATED [NIST Chemistry WebBook:] synonym: "N-benzylformamide" EXACT [IntEnz:] synonym: "N-BENZYLFORMAMIDE" EXACT [MSDchem:] synonym: "benzyl formamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO" RELATED FORMULA [ChEBI:] xref: Beilstein:2205749 "Beilstein Registry Number" xref: ChemIDplus:6343-54-0 "CAS Registry Number" xref: NIST Chemistry WebBook:6343-54-0 "CAS Registry Number" xref: MSDchem:BNF "MSDchem" relationship: has_functional_parent CHEBI:16397 [Term] id: CHEBI:8158 name: phosphonoformic acid relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:30751 [Term] id: CHEBI:38477 name: formamidine synonym: "HC(=NH)-NH2" RELATED [IUPAC:] synonym: "formamidine" EXACT [ChemIDplus:] synonym: "formimidamide" RELATED [IUPAC:] synonym: "imidoformamide" RELATED [ChEBI:] synonym: "methanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "methanoic acid amidine" RELATED [ChemIDplus:] synonym: "CH4N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2/c2-1-3/h1H,(H3,2,3)/f/h2H,3H2" RELATED InChI [ChEBI:] xref: Gmelin:217264 "Gmelin Registry Number" xref: ChemIDplus:463-52-5 "CAS Registry Number" xref: Beilstein:878149 "Beilstein Registry Number" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:30751 [Term] id: CHEBI:38490 name: formamidine pesticide relationship: has_functional_parent CHEBI:38477 is_a: CHEBI:39365 [Term] id: CHEBI:38488 name: formamidine insecticide is_a: CHEBI:24852 is_a: CHEBI:38490 [Term] id: CHEBI:34629 name: chlordimeform synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylimidoformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide" RELATED [ChemIDplus:] synonym: "N'-(4-chloro-o-tolyl)-N,N-dimethylformamidine" RELATED [NIST Chemistry WebBook:] synonym: "N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine" RELATED [NIST Chemistry WebBook:] synonym: "Chlordimeform" EXACT [KEGG COMPOUND:] synonym: "Chlorphenamidine" RELATED [KEGG COMPOUND:] synonym: "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine" RELATED [KEGG COMPOUND:] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)\\C=N\\c1ccc(Cl)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+" RELATED InChI [ChEBI:] xref: ChemIDplus:2088124 "Beilstein Registry Number" xref: ChemIDplus:6164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:6164-98-3 "CAS Registry Number" xref: NIST Chemistry WebBook:6164-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C14746 "KEGG COMPOUND" is_a: CHEBI:35359 is_a: CHEBI:38488 is_a: CHEBI:38489 is_a: CHEBI:22583 [Term] id: CHEBI:2665 name: amitraz synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" RELATED [ChemIDplus:] synonym: "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" RELATED [ChemIDplus:] synonym: "Amitraz" EXACT [KEGG COMPOUND:] synonym: "Mitac" RELATED [KEGG COMPOUND:] synonym: "C19H23N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=Nc1ccc(C)cc1C)N(C)C([H])=Nc2ccc(C)cc2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:2946590 "Beilstein Registry Number" xref: ChemIDplus:33089-61-1 "CAS Registry Number" xref: KEGG COMPOUND:33089-61-1 "CAS Registry Number" xref: KEGG COMPOUND:C10995 "KEGG COMPOUND" is_a: CHEBI:38488 [Term] id: CHEBI:38489 name: formamidine acaricide is_a: CHEBI:38490 is_a: CHEBI:39366 [Term] id: CHEBI:48243 name: (aminomethylidene)amino group synonym: "(aminomethylidene)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N-CH=N-" RELATED [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38477 [Term] id: CHEBI:48375 name: methaneimidamido group synonym: "(iminomethyl)amino" RELATED [IUPAC:] synonym: "HN=CH-NH-" RELATED [IUPAC:] synonym: "formimidoylamino" RELATED [IUPAC:] synonym: "methaneimidamido" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38477 [Term] id: CHEBI:48090 name: carbamimidoyl group relationship: is_substituent_group_from CHEBI:48376 relationship: is_substituent_group_from CHEBI:38477 is_a: CHEBI:33456 [Term] id: CHEBI:48431 name: formimidic acid synonym: "imidoformic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3NO" RELATED FORMULA [ChEBI:] synonym: "[H]C(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:1918433 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:30751 relationship: is_tautomer_of CHEBI:16397 is_a: CHEBI:48378 [Term] id: CHEBI:24084 name: formimidoyl group synonym: "HC(=NH)-" RELATED [IUPAC:] synonym: "formimidoyl" RELATED [IUPAC:] synonym: "formimidoyl group" EXACT [ChEBI:] synonym: "iminomethyl group" RELATED [ChEBI:] synonym: "methanimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48431 [Term] id: CHEBI:15366 name: acetic acid alt_id: CHEBI:40486 alt_id: CHEBI:22169 alt_id: CHEBI:2387 synonym: "CH3-COOH" RELATED [IUPAC:] synonym: "Essigsaeure" RELATED [ChEBI:] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethoic acid" RELATED [ChEBI:] synonym: "ACETIC ACID" EXACT [MSDchem:] synonym: "Acetic acid" EXACT [KEGG COMPOUND:] synonym: "Ethanoic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] xref: Gmelin:1380 "Gmelin Registry Number" xref: Beilstein:506007 "Beilstein Registry Number" xref: ChemIDplus:64-19-7 "CAS Registry Number" xref: NIST Chemistry WebBook:64-19-7 "CAS Registry Number" xref: LIPID MAPS:LMFA01010002 "LIPID MAPS instance" xref: MSDchem:ACY "MSDchem" xref: KEGG COMPOUND:64-19-7 "CAS Registry Number" xref: KEGG COMPOUND:C00033 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:30089 is_a: CHEBI:25384 [Term] id: CHEBI:22634 name: arsenoacetic acid synonym: "2,2'-(1,2-diarsenediyl)bisacetic acid" RELATED [ChemIDplus:] synonym: "2,2'-(E)-diarsene-1,2-diyldiacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenoacetic acid" EXACT [ChemIDplus:] synonym: "C4H6As2O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\[As]=[As]\\CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:544-27-4 "CAS Registry Number" is_a: CHEBI:35703 is_a: CHEBI:33406 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:27869 name: chloroacetic acid alt_id: CHEBI:3622 alt_id: CHEBI:23125 synonym: "chloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "monochloroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "monochloroethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Chloroacetic acid" EXACT [KEGG COMPOUND:] synonym: "Chloroethanoic acid" RELATED [KEGG COMPOUND:] synonym: "C2H3ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:79-11-8 "CAS Registry Number" xref: NIST Chemistry WebBook:79-11-8 "CAS Registry Number" xref: KEGG COMPOUND:79-11-8 "CAS Registry Number" xref: KEGG COMPOUND:C06755 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:23123 [Term] id: CHEBI:36386 name: dichloroacetic acid alt_id: CHEBI:4502 alt_id: CHEBI:49918 alt_id: CHEBI:23695 synonym: "2,2-dichloroacetic acid" RELATED [ChemIDplus:] synonym: "Dichloressigsaeure" RELATED [ChEBI:] synonym: "bichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "dichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichloroacetate" RELATED [KEGG COMPOUND:] synonym: "DICHLORO-ACETIC ACID" RELATED [MSDchem:] synonym: "C2H2Cl2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1098596 "Beilstein Registry Number" xref: Gmelin:2477 "Gmelin Registry Number" xref: ChemIDplus:79-43-6 "CAS Registry Number" xref: NIST Chemistry WebBook:79-43-6 "CAS Registry Number" xref: KEGG COMPOUND:79-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C11149 "KEGG COMPOUND" xref: MSDchem:TF4 "MSDchem" relationship: is_conjugate_acid_of CHEBI:28240 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:30956 name: trichloroacetic acid alt_id: CHEBI:27095 alt_id: CHEBI:9684 synonym: "TCA" RELATED [NIST Chemistry WebBook:] synonym: "Trichloressigsaeure" RELATED [ChEBI:] synonym: "trichloracetic acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C2HCl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:2842 "Gmelin Registry Number" xref: ChemIDplus:76-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:76-03-9 "CAS Registry Number" xref: Beilstein:970119 "Beilstein Registry Number" xref: KEGG COMPOUND:76-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C11150 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:27455 [Term] id: CHEBI:30749 name: 4-chlorophenylacetic acid alt_id: CHEBI:20343 alt_id: CHEBI:1809 synonym: "(4-chlorophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenyl)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorophenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorophenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H7ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CC=C(Cl)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:1072816 "Beilstein Registry Number" xref: ChemIDplus:1878-66-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1878-66-6 "CAS Registry Number" xref: Gmelin:602466 "Gmelin Registry Number" xref: KEGG COMPOUND:1878-66-6 "CAS Registry Number" xref: KEGG COMPOUND:C03077 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:16237 [Term] id: CHEBI:23716 name: difluoroacetic acid synonym: "DFA" RELATED [ChEBI:] synonym: "Difluoressigsaeure" RELATED [ChEBI:] synonym: "difluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2F2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:101073 "Gmelin Registry Number" xref: ChemIDplus:1098588 "Beilstein Registry Number" xref: ChemIDplus:381-73-7 "CAS Registry Number" xref: NIST Chemistry WebBook:381-73-7 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:23715 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:30775 name: fluoroacetic acid alt_id: CHEBI:5114 alt_id: CHEBI:24065 synonym: "fluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "monofluoroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cymonic acid" RELATED [KEGG COMPOUND:] synonym: "Fluoroacetic acid" EXACT [KEGG COMPOUND:] synonym: "Gifblaar poison" RELATED [KEGG COMPOUND:] synonym: "HFA" RELATED [KEGG COMPOUND:] synonym: "UN 2642" RELATED [KEGG COMPOUND:] synonym: "C2H3FO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:144-49-0 "CAS Registry Number" xref: NIST Chemistry WebBook:144-49-0 "CAS Registry Number" xref: Beilstein:1739053 "Beilstein Registry Number" xref: Gmelin:25730 "Gmelin Registry Number" xref: KEGG COMPOUND:144-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C06108 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:18172 [Term] id: CHEBI:45892 name: trifluoroacetic acid alt_id: CHEBI:27111 synonym: "CF3COOH" RELATED [NIST Chemistry WebBook:] synonym: "CF3COOH" RELATED [ChEBI:] synonym: "perfluoroacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroacetic acid" EXACT [ChEBI:] synonym: "trifluoroacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HF3O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:2729 "Gmelin Registry Number" xref: ChemIDplus:76-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:76-05-1 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:27110 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:45888 name: trifluoroacetyl group synonym: "TRIFLUOROACETYL GROUP" EXACT [MSDchem:] synonym: "trifluoroacetyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F3O" RELATED FORMULA [ChEBI:] xref: MSDchem:TFA "MSDchem" relationship: is_substituent_group_from CHEBI:45892 [Term] id: CHEBI:9352 name: sulindac synonym: "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "Clinoril (TN)" RELATED [KEGG DRUG:] synonym: "Sulindac" EXACT [KEGG COMPOUND:] synonym: "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid" RELATED [ChemIDplus:] synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H17FO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)c1ccc(cc1)\\C=C2\\C=C(CC(O)=O)c3cc(F)ccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15FO3S/c1-24(23)16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8-/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:38194-50-2 "CAS Registry Number" xref: KEGG COMPOUND:38194-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C01531 "KEGG COMPOUND" xref: KEGG DRUG:D00120 "KEGG DRUG" is_a: CHEBI:35475 is_a: CHEBI:35544 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:30745 name: phenylacetic acid alt_id: CHEBI:8085 alt_id: CHEBI:25977 alt_id: CHEBI:44686 synonym: "2-phenylethanoic acid" RELATED [ChEBI:] synonym: "alpha-toluic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Benzylformic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-PHENYLACETIC ACID" RELATED [MSDchem:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:103-82-2 "CAS Registry Number" xref: NIST Chemistry WebBook:103-82-2 "CAS Registry Number" xref: Beilstein:1099647 "Beilstein Registry Number" xref: Gmelin:68976 "Gmelin Registry Number" xref: KEGG COMPOUND:103-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C07086 "KEGG COMPOUND" xref: MSDchem:PAC "MSDchem" relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:37848 is_a: CHEBI:25384 is_a: CHEBI:22676 relationship: is_conjugate_acid_of CHEBI:18401 [Term] id: CHEBI:16562 name: 2-phenylacetamide alt_id: CHEBI:19762 alt_id: CHEBI:11647 alt_id: CHEBI:1264 alt_id: CHEBI:25974 synonym: "2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-phenylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-toluamide" RELATED [NIST Chemistry WebBook:] synonym: "phenyl-beta-acetylamine" RELATED [NIST Chemistry WebBook:] synonym: "phenylacetamide" RELATED [UM-BBD:] synonym: "phenylacetic acid amide" RELATED [ChemIDplus:] synonym: "2-phenylacetamide" EXACT [IntEnz:] synonym: "2-Phenylacetamide" EXACT [KEGG COMPOUND:] synonym: "benzeneacetamide" RELATED [NIST Chemistry WebBook:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2" RELATED InChI [ChEBI:] xref: Gmelin:101820 "Gmelin Registry Number" xref: NIST Chemistry WebBook:103-81-1 "CAS Registry Number" xref: Beilstein:507886 "Beilstein Registry Number" xref: ChemIDplus:103-81-1 "CAS Registry Number" xref: KEGG COMPOUND:103-81-1 "CAS Registry Number" xref: KEGG COMPOUND:C02505 "KEGG COMPOUND" xref: UM-BBD:c0648 "UM-BBD compID" relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:22160 [Term] id: CHEBI:44747 name: homogentisic acid alt_id: CHEBI:44744 alt_id: CHEBI:5755 synonym: "2-(3,6-DIHYDROXYPHENYL)ACETIC ACID" RELATED [MSDchem:] synonym: "(2,5-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "Homogentisic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: MSDchem:OMD "MSDchem" xref: Beilstein:2692860 "Beilstein Registry Number" xref: ChemIDplus:451-13-8 "CAS Registry Number" xref: KEGG COMPOUND:451-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C00544 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30745 relationship: is_conjugate_acid_of CHEBI:16169 [Term] id: CHEBI:41941 name: (3,4-dihydroxyphenyl)acetic acid alt_id: CHEBI:1386 alt_id: CHEBI:41936 synonym: "3,4-dihydroxyphenylacetic acid" RELATED [IntEnz:] synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxyphenyl acetic acid" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydroxyphenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "dopacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "homoprotocatechuic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" RELATED [MSDchem:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:102-32-9 "CAS Registry Number" xref: KEGG COMPOUND:102-32-9 "CAS Registry Number" xref: NIST Chemistry WebBook:102-32-9 "CAS Registry Number" xref: Beilstein:2211017 "Beilstein Registry Number" xref: Gmelin:874810 "Gmelin Registry Number" xref: KEGG COMPOUND:C01161 "KEGG COMPOUND" xref: MSDchem:DHY "MSDchem" relationship: has_functional_parent CHEBI:30745 relationship: is_conjugate_acid_of CHEBI:17612 [Term] id: CHEBI:48526 name: hydratropic acid synonym: "(+-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(+-)-hydratropic acid" RELATED [ChEBI:] synonym: "2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hydratropasaeure" RELATED [ChEBI:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1863558 "Beilstein Registry Number" xref: ChemIDplus:492-37-5 "CAS Registry Number" xref: NIST Chemistry WebBook:492-37-5 "CAS Registry Number" xref: Gmelin:506182 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:30745 is_a: CHEBI:16333 [Term] id: CHEBI:43035 name: (R)-hydratropic acid synonym: "(2R)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(-)-hydratropic acid" RELATED [ChEBI:] synonym: "(R)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(R)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "R-2-PHENYL-PROPRIONIC ACID" RELATED [MSDchem:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2207688 "Beilstein Registry Number" xref: Gmelin:2404653 "Gmelin Registry Number" xref: Beilstein:3588791 "Beilstein Registry Number" xref: ChemIDplus:7782-26-5 "CAS Registry Number" xref: MSDchem:GRO "MSDchem" is_a: CHEBI:48526 relationship: is_enantiomer_of CHEBI:48527 [Term] id: CHEBI:30766 name: (S)-tropic acid synonym: "(2S)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2803708 "Beilstein Registry Number" is_a: CHEBI:30765 relationship: is_enantiomer_of CHEBI:30767 relationship: has_functional_parent CHEBI:43035 [Term] id: CHEBI:48521 name: ximoprofen synonym: "2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure" RELATED [ChemIDplus:] synonym: "2-{4-[3-(hydroxyimino)cyclohexyl]phenyl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid" RELATED [ChemIDplus:] synonym: "4-(3-Hydroxyiminocyclohexyl)hydratropasaeure" RELATED [ChemIDplus:] synonym: "p-(3-oxocyclohexyl)hydratropic acid oxime" RELATED [ChemIDplus:] synonym: "ximoprofen" RELATED INN [ChemIDplus:] synonym: "ximoprofene" RELATED INN [ChemIDplus:] synonym: "ximoprofenum" RELATED INN [ChemIDplus:] synonym: "C15H19NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)c1ccc(cc1)C2CCCC(C2)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:2389309 "Beilstein Registry Number" xref: ChemIDplus:56187-89-4 "CAS Registry Number" xref: Patent:DE2442910 "Patent" xref: Patent:US3935255 "Patent" is_a: CHEBI:36820 relationship: has_functional_parent CHEBI:48526 is_a: CHEBI:35475 [Term] id: CHEBI:48527 name: (S)-hydratropic acid synonym: "(+)-Hydratropasaeure" RELATED [ChEBI:] synonym: "(+)-hydratropic acid" RELATED [ChEBI:] synonym: "(2S)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-phenylpropanoic acid" RELATED [ChEBI:] synonym: "(S)-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H10O2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:1521971 "Gmelin Registry Number" xref: Beilstein:2044507 "Beilstein Registry Number" xref: Beilstein:4292113 "Beilstein Registry Number" xref: ChemIDplus:7782-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-24-3 "CAS Registry Number" is_a: CHEBI:48526 relationship: is_enantiomer_of CHEBI:43035 [Term] id: CHEBI:30767 name: (R)-tropic acid synonym: "(2R)-3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:3198309 "Beilstein Registry Number" is_a: CHEBI:30765 relationship: is_enantiomer_of CHEBI:30766 relationship: has_functional_parent CHEBI:48527 [Term] id: CHEBI:30765 name: tropic acid alt_id: CHEBI:9756 alt_id: CHEBI:27157 synonym: "2-phenylhydracrylic acid" RELATED [ChemIDplus:] synonym: "3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(hydroxymethyl)benzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenyl-beta-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyhydratropic acid" RELATED [NIST Chemistry WebBook:] synonym: "Tropic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-(Hydroxymethyl)phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2209199 "Beilstein Registry Number" xref: NIST Chemistry WebBook:529-64-6 "CAS Registry Number" xref: ChemIDplus:552-63-6 "CAS Registry Number" xref: KEGG COMPOUND:529-64-6 "CAS Registry Number" xref: KEGG COMPOUND:552-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C01456 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: has_functional_parent CHEBI:48526 relationship: is_conjugate_acid_of CHEBI:17000 [Term] id: CHEBI:18101 name: 4-hydroxyphenylacetic acid alt_id: CHEBI:20419 alt_id: CHEBI:12014 alt_id: CHEBI:40091 alt_id: CHEBI:1874 synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyphenylacetic acid" EXACT [IntEnz:] synonym: "4-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)" RELATED InChI [ChEBI:] xref: ChEBI:c0271 "UM-BBD compID" xref: KEGG COMPOUND:156-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C00642 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:48999 [Term] id: CHEBI:28478 name: 2-hydroxyphenylacetic acid alt_id: CHEBI:1169 alt_id: CHEBI:19655 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:35825 name: mandelic acid alt_id: CHEBI:32801 alt_id: CHEBI:25149 synonym: "alpha-hydroxybenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Mandelsaeure" RELATED [ChEBI:] synonym: "hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O3" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:218213 "Gmelin Registry Number" xref: Beilstein:510011 "Beilstein Registry Number" xref: ChemIDplus:90-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:90-64-2 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:25147 is_a: CHEBI:49302 [Term] id: CHEBI:27637 name: 3,4-dihydroxymandelic acid alt_id: CHEBI:19884 alt_id: CHEBI:1383 relationship: has_functional_parent CHEBI:35825 [Term] id: CHEBI:17656 name: (R)-mandelic acid alt_id: CHEBI:344 alt_id: CHEBI:18689 alt_id: CHEBI:45338 synonym: "(2R)-2-hydroxy-2-phenylacetic acid" RELATED [ChEBI:] synonym: "(2R)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(R)-mandelic acid" RELATED [ChemIDplus:] synonym: "(-)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "(R)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(R)-alpha-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "(R)-Mandelsaeure" RELATED [ChEBI:] synonym: "D(-)-mandelic acid" RELATED [ChemIDplus:] synonym: "D-2-phenylglycolic acid" RELATED [ChemIDplus:] synonym: "D-mandelic acid" RELATED [ChemIDplus:] synonym: "(R)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(R)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "(2R)-hydroxy(phenyl)ethanoic acid" RELATED [MSDchem:] synonym: "(R)-MANDELIC ACID" EXACT [MSDchem:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2691094 "Beilstein Registry Number" xref: ChemIDplus:611-71-2 "CAS Registry Number" xref: Gmelin:69018 "Gmelin Registry Number" xref: KEGG COMPOUND:C01983 "KEGG COMPOUND" xref: MSDchem:RMN "MSDchem" relationship: is_enantiomer_of CHEBI:32800 is_a: CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:32382 [Term] id: CHEBI:32800 name: (S)-mandelic acid alt_id: CHEBI:45767 alt_id: CHEBI:18787 alt_id: CHEBI:424 synonym: "(S)-alpha-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "(S)-Mandelsaeure" RELATED [ChEBI:] synonym: "L-mandelic acid" RELATED [ChemIDplus:] synonym: "(2S)-hydroxy(phenyl)ethanoic acid" RELATED [MSDchem:] synonym: "(S)-MANDELIC ACID" EXACT [MSDchem:] synonym: "(2S)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxy-2-phenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-Mandelic acid" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C(O)=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:17199-29-0 "CAS Registry Number" xref: Beilstein:2208678 "Beilstein Registry Number" xref: Gmelin:69017 "Gmelin Registry Number" xref: MSDchem:SMN "MSDchem" xref: KEGG COMPOUND:611-72-3 "CAS Registry Number" xref: KEGG COMPOUND:90-64-2 "CAS Registry Number" xref: KEGG COMPOUND:C01984 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17656 is_a: CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:17756 [Term] id: CHEBI:20106 name: 3-methoxy-4-hydroxymandelic acid relationship: has_functional_parent CHEBI:35825 [Term] id: CHEBI:16388 name: 4-hydroxymandelic acid alt_id: CHEBI:1869 alt_id: CHEBI:20410 synonym: "4-hydroxymandelic acid" EXACT [ChemIDplus:] synonym: "4-hydroxyphenylglycolic acid" RELATED [ChemIDplus:] synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxymandelic acid" EXACT [ChEBI:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1198-84-1 "CAS Registry Number" xref: Beilstein:2365374 "Beilstein Registry Number" xref: Gmelin:486823 "Gmelin Registry Number" xref: KEGG COMPOUND:C11527 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35825 relationship: is_conjugate_acid_of CHEBI:32804 [Term] id: CHEBI:32803 name: (R)-4-hydroxymandelic acid alt_id: CHEBI:330 alt_id: CHEBI:18672 synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:6115539 "Beilstein Registry Number" xref: KEGG COMPOUND:C05343 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:32802 is_a: CHEBI:16388 relationship: is_conjugate_acid_of CHEBI:27996 [Term] id: CHEBI:32802 name: (S)-4-hydroxymandelic acid alt_id: CHEBI:18758 alt_id: CHEBI:405 synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate" RELATED [KEGG COMPOUND:] synonym: "(S)-4-Hydroxymandelate" RELATED [KEGG COMPOUND:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C(O)=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:3199921 "Beilstein Registry Number" xref: KEGG COMPOUND:C03198 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:32803 is_a: CHEBI:16388 relationship: is_conjugate_acid_of CHEBI:17210 [Term] id: CHEBI:17445 name: 3-hydroxyphenylacetic acid alt_id: CHEBI:20076 alt_id: CHEBI:1550 alt_id: CHEBI:39897 alt_id: CHEBI:11833 synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(m-hydroxyphenyl)acetic acid" RELATED [ChemIDplus:] synonym: "3-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "m-hydroxyphenylacetic acid" RELATED [ChemIDplus:] synonym: "3-Hydroxyphenylacetate" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXYPHENYLACETATE" RELATED [MSDchem:] synonym: "3-hydroxyphenylacetic acid" EXACT [IntEnz:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2086506 "Beilstein Registry Number" xref: ChemIDplus:621-37-4 "CAS Registry Number" xref: KEGG COMPOUND:621-37-4 "CAS Registry Number" xref: KEGG COMPOUND:C05593 "KEGG COMPOUND" xref: MSDchem:3HP "MSDchem" relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:28045 name: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid alt_id: CHEBI:1244 alt_id: CHEBI:37436 synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid" RELATED [KEGG COMPOUND:] synonym: "(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid" RELATED [ChemIDplus:] synonym: "Otmcpa" RELATED [ChemIDplus:] synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC(=O)C(CC(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1130-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C07159 "KEGG COMPOUND" xref: ChemIDplus:1130-49-0 "CAS Registry Number" xref: Beilstein:3263762 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:19733 [Term] id: CHEBI:35859 name: zomepirac synonym: "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid" RELATED [ChemIDplus:] synonym: "Zomepirac" EXACT [ChemIDplus:] synonym: "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14ClNO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(CC(O)=O)n(C)c1C(=O)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:33369-31-2 "CAS Registry Number" xref: Beilstein:487946 "Beilstein Registry Number" is_a: CHEBI:35475 is_a: CHEBI:35554 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:26455 [Term] id: CHEBI:17497 name: glycolic acid alt_id: CHEBI:5475 alt_id: CHEBI:24390 alt_id: CHEBI:42865 synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolic acid" EXACT [KEGG COMPOUND:] synonym: "Hydroxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "C2H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:79-14-1 "CAS Registry Number" xref: KEGG COMPOUND:C00160 "KEGG COMPOUND" is_a: CHEBI:49302 relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:29805 [Term] id: CHEBI:37277 name: cyclohexylacetic acid synonym: "Cyclohexaneacetic acid" RELATED [ChemIDplus:] synonym: "Cyclohexylethanoic acid" RELATED [ChemIDplus:] synonym: "cyclohexylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)CC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2041326 "Beilstein Registry Number" xref: ChemIDplus:5292-21-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:37276 name: (1-hydroxycyclohexyl)acetic acid synonym: "1-hydroxycyclohexaneacetic acid" RELATED [ChEBI:] synonym: "C8H14O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC1(O)CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2207501 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:37580 name: acetyl chloride synonym: "CH3-CO-Cl" RELATED [IUPAC:] synonym: "CH3COCl" RELATED [IUPAC:] synonym: "acetic acid chloride" RELATED [NIST Chemistry WebBook:] synonym: "acetic chloride" RELATED [ChemIDplus:] synonym: "acetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanoyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "C2H3ClO" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO/c1-2(3)4/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:1611 "Gmelin Registry Number" xref: Beilstein:605303 "Beilstein Registry Number" xref: ChemIDplus:75-36-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-36-5 "CAS Registry Number" is_a: CHEBI:36687 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:15732 name: phosphonoacetic acid alt_id: CHEBI:26071 alt_id: CHEBI:44900 alt_id: CHEBI:14824 alt_id: CHEBI:8156 synonym: "phosphonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonoacetic acid" EXACT [IntEnz:] synonym: "Phosphonoacetate" RELATED [KEGG COMPOUND:] synonym: "Phosphonoacetic acid" EXACT [KEGG COMPOUND:] synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4408-78-0 "CAS Registry Number" xref: KEGG COMPOUND:C05682 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:35629 name: naphthylacetic acid synonym: "naphthalenylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:15366 relationship: has_parent_hydride CHEBI:16482 [Term] id: CHEBI:32918 name: 1-naphthylacetic acid alt_id: CHEBI:31044 alt_id: CHEBI:25473 alt_id: CHEBI:44550 synonym: "1-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-NAA" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "NAA" RELATED [ChemIDplus:] synonym: "naphthalen-1-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "1-Naphthylacetic acid" EXACT [KEGG COMPOUND:] synonym: "NAPHTHALEN-1-YL-ACETIC ACID" RELATED [MSDchem:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:1308415 "Beilstein Registry Number" xref: Gmelin:2062516 "Gmelin Registry Number" xref: ChemIDplus:86-87-3 "CAS Registry Number" xref: NIST Chemistry WebBook:86-87-3 "CAS Registry Number" xref: KEGG COMPOUND:86-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C13014 "KEGG COMPOUND" xref: MSDchem:NLA "MSDchem" is_a: CHEBI:35629 is_a: CHEBI:26841 [Term] id: CHEBI:37837 name: 2-naphthylacetic acid alt_id: CHEBI:35630 alt_id: CHEBI:37836 synonym: "2-(2-Naphthyl)acetic acid" RELATED [ChemIDplus:] synonym: "2-Naphthaleneacetic acid" RELATED [ChemIDplus:] synonym: "beta-Naphthaleneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-Naphthylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)Cc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Gmelin:185326 "Gmelin Registry Number" xref: Beilstein:972039 "Beilstein Registry Number" xref: ChemIDplus:581-96-4 "CAS Registry Number" xref: NIST Chemistry WebBook:581-96-4 "CAS Registry Number" is_a: CHEBI:35629 [Term] id: CHEBI:35628 name: (6-methoxy-2-naphthyl)acetic acid synonym: "(6-methoxynaphthalen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-MNAA" RELATED [ChEBI:] synonym: "6-Methoxy-2-naphthylacetic acid" RELATED [ChemIDplus:] synonym: "C13H12O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1ccc2cc(CC(O)=O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2371586 "Beilstein Registry Number" xref: ChemIDplus:23981-47-7 "CAS Registry Number" is_a: CHEBI:26619 is_a: CHEBI:35544 relationship: has_functional_parent CHEBI:37837 [Term] id: CHEBI:38478 name: acetamidine synonym: "Acetamidin" RELATED [ChEBI:] synonym: "CH3-C(=NH)-NH2" RELATED [IUPAC:] synonym: "acetamidine" EXACT [ChemIDplus:] synonym: "acetimidamide" RELATED [IUPAC:] synonym: "ethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/f/h3H,4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:143-37-3 "CAS Registry Number" xref: NIST Chemistry WebBook:143-37-3 "CAS Registry Number" xref: Gmelin:323199 "Gmelin Registry Number" xref: Beilstein:605302 "Beilstein Registry Number" is_a: CHEBI:35359 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:48049 name: acetimidamido group relationship: is_substituent_group_from CHEBI:38478 is_a: CHEBI:33456 [Term] id: CHEBI:32509 name: pirinixic acid synonym: "((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid" RELATED [ChemIDplus:] synonym: "(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid" RELATED [ChemIDplus:] synonym: "({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "WY-14,643" RELATED [ChemIDplus:] synonym: "C14H14ClN3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)" RELATED InChI [ChEBI:] xref: ChemIDplus:50892-23-4 "CAS Registry Number" is_a: CHEBI:39447 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:36683 is_a: CHEBI:35683 [Term] id: CHEBI:43741 name: \{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio\}acetic acid synonym: "{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID" RELATED [MSDchem:] synonym: "{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H5N3O6S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CSc1nnc(o1)-c2ccc(o2)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:4845930 "Beilstein Registry Number" xref: MSDchem:LIT "MSDchem" is_a: CHEBI:46810 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:24129 is_a: CHEBI:35716 [Term] id: CHEBI:43923 name: methylenecarbonyl group synonym: "1-oxoethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "METHYLENE CARBONYL GROUP" RELATED [MSDchem:] synonym: "C2H2O" RELATED FORMULA [ChEBI:] xref: MSDchem:MCB "MSDchem" relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:48076 name: acetyloxy group synonym: "AcO-" RELATED [ChEBI:] synonym: "CH3-CO-O-" RELATED [IUPAC:] synonym: "acetoxy" RELATED [IUPAC:] synonym: "acetyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15366 [Term] id: CHEBI:46371 name: uracil-6-ylacetic acid relationship: has_functional_parent CHEBI:17568 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:41383 name: [(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:38261 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:41608 name: \{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl\}acetic acid is_a: CHEBI:38261 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:41707 name: [(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid is_a: CHEBI:38261 is_a: CHEBI:24780 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:40833 name: (3-\{(1R)-3-(3,4-dimethoxyphenyl)-1-[(\{(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl\}carbonyl)oxy]propyl\}phenoxy)acetic acid is_a: CHEBI:48591 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:47182 name: \{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy\}acetic acid is_a: CHEBI:48588 is_a: CHEBI:35358 is_a: CHEBI:37141 is_a: CHEBI:35689 is_a: CHEBI:26961 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:46520 name: (2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)(4-fluorophenyl)acetic acid is_a: CHEBI:38418 is_a: CHEBI:24129 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:46609 name: (4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl\}-3,4-dihydrophthalazin-1-yl)acetic acid is_a: CHEBI:38768 is_a: CHEBI:37947 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 [Term] id: CHEBI:43373 name: (5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl\}phenoxy)acetic acid is_a: CHEBI:37947 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:15366 is_a: CHEBI:29347 [Term] id: CHEBI:49028 name: acetimidic acid synonym: "acetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ethanimidic acid" RELATED [IUPAC:] synonym: "C2H5NO" RELATED FORMULA [ChEBI:] synonym: "CC(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] xref: Beilstein:2231425 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15366 relationship: is_tautomer_of CHEBI:27856 is_a: CHEBI:48378 [Term] id: CHEBI:49029 name: N-hydroxyacetimidic acid synonym: "N-hydroxyacetimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxyethanimidic acid" RELATED [IUPAC:] synonym: "C2H5NO2" RELATED FORMULA [ChEBI:] synonym: "CC(O)=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h4H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:49028 relationship: is_tautomer_of CHEBI:27777 [Term] id: CHEBI:48055 name: N-hydroxyacetimidoyl group synonym: "N-hydroxyethanimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3C(=N-OH)-" RELATED [IUPAC:] synonym: "acetohydroximoyl" RELATED [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49029 [Term] id: CHEBI:952 name: (2,6-dihydroxyphenyl)acetic acid synonym: "(2,6-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)Cc1c(O)cccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:6891610 "Beilstein Registry Number" xref: KEGG COMPOUND:C06207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15366 relationship: is_conjugate_acid_of CHEBI:28440 [Term] id: CHEBI:30768 name: propionic acid alt_id: CHEBI:26304 alt_id: CHEBI:45227 alt_id: CHEBI:8476 synonym: "CH3-CH2-COOH" RELATED [IUPAC:] synonym: "Propionsaeure" RELATED [ChEBI:] synonym: "acide propanoique" RELATED [ChEBI:] synonym: "acide propionique" RELATED [NIST Chemistry WebBook:] synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "propioic acid" RELATED [LIPID MAPS:] synonym: "propionic acid" EXACT [IUPAC:] synonym: "propoic acid" RELATED [ChEBI:] synonym: "PROPANOIC ACID" RELATED [MSDchem:] synonym: "Propanoic acid" RELATED [KEGG COMPOUND:] synonym: "Propionic acid" EXACT [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:1821 "Gmelin Registry Number" xref: Beilstein:506071 "Beilstein Registry Number" xref: ChemIDplus:79-09-4 "CAS Registry Number" xref: NIST Chemistry WebBook:79-09-4 "CAS Registry Number" xref: LIPID MAPS:LMFA01010003 "LIPID MAPS instance" xref: MSDchem:PPI "MSDchem" xref: KEGG COMPOUND:79-09-4 "CAS Registry Number" xref: KEGG COMPOUND:C00163 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:17272 [Term] id: CHEBI:32816 name: pyruvic acid alt_id: CHEBI:26466 alt_id: CHEBI:45253 alt_id: CHEBI:8685 synonym: "2-Oxopropansaeure" RELATED [ChemIDplus:] synonym: "2-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "2-ketopropionic acid" RELATED [ChemIDplus:] synonym: "alpha-Oxopropionsaeure" RELATED [ChemIDplus:] synonym: "alpha-ketopropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "BTS" RELATED [ChemIDplus:] synonym: "CH3COCOOH" RELATED [NIST Chemistry WebBook:] synonym: "acetylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "acide pyruvique" RELATED [ChEBI:] synonym: "2-oxopropanoic acid" RELATED [ChEBI:] synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Brenztraubensaeure" RELATED [ChEBI:] synonym: "pyruvic acid" EXACT [ChEBI:] synonym: "PYRUVIC ACID" EXACT [MSDchem:] synonym: "2-Oxopropanoic acid" RELATED [KEGG COMPOUND:] synonym: "Pyroracemic acid" RELATED [KEGG COMPOUND:] synonym: "Pyruvic acid" EXACT [KEGG COMPOUND:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:101087 "Gmelin Registry Number" xref: ChemIDplus:127-17-3 "CAS Registry Number" xref: NIST Chemistry WebBook:127-17-3 "CAS Registry Number" xref: Beilstein:506211 "Beilstein Registry Number" xref: MSDchem:PYR "MSDchem" xref: KEGG COMPOUND:C00022 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15361 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35910 [Term] id: CHEBI:19610 name: 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:18007 name: 3-[hydroxy(oxido)phosphoranyl]pyruvic acid alt_id: CHEBI:19940 alt_id: CHEBI:19939 alt_id: CHEBI:1436 alt_id: CHEBI:11735 synonym: "(2-carboxy-2-oxoethyl)hydroxyphosphine oxide" RELATED [ChemIDplus:] synonym: "(hydroxyphosphinyl)pyruvic acid" RELATED [ChemIDplus:] synonym: "3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid" RELATED [ChEBI:] synonym: "3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid" RELATED [IUPAC:] synonym: "OHPPA" RELATED [ChemIDplus:] synonym: "(Hydroxyphosphinyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(Hydrohydroxyphosphoryl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]P(O)(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" RELATED InChI [ChEBI:] xref: Beilstein:4965716 "Beilstein Registry Number" xref: ChemIDplus:144705-32-8 "CAS Registry Number" xref: KEGG COMPOUND:144705-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C06368 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:29031 [Term] id: CHEBI:30841 name: 3-hydroxypyruvic acid alt_id: CHEBI:20083 alt_id: CHEBI:5813 alt_id: CHEBI:39999 synonym: "3-hydroxy-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypyruvic acid" EXACT [KEGG COMPOUND:] synonym: "Hydroxypyruvic acid" RELATED [KEGG COMPOUND:] synonym: "3-HYDROXYPYRUVIC ACID" EXACT [MSDchem:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1113-60-6 "CAS Registry Number" xref: Beilstein:1721079 "Beilstein Registry Number" xref: KEGG COMPOUND:1113-60-6 "CAS Registry Number" xref: KEGG COMPOUND:C00168 "KEGG COMPOUND" xref: MSDchem:3PY "MSDchem" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:17180 [Term] id: CHEBI:30935 name: 3-phosphonopyruvic acid alt_id: CHEBI:1662 alt_id: CHEBI:45128 alt_id: CHEBI:20194 synonym: "2-oxo-3-phosphonopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Phosphonopyruvate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHONOPYRUVATE" RELATED [MSDchem:] synonym: "3-phosphonopyruvic acid" EXACT [ChEBI:] synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" RELATED InChI [ChEBI:] xref: Beilstein:3539337 "Beilstein Registry Number" xref: KEGG COMPOUND:C02798 "KEGG COMPOUND" xref: MSDchem:PPR "MSDchem" relationship: has_functional_parent CHEBI:32816 relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:17271 [Term] id: CHEBI:16208 name: 3-mercaptopyruvic acid alt_id: CHEBI:14583 alt_id: CHEBI:6767 alt_id: CHEBI:20103 alt_id: CHEBI:20104 alt_id: CHEBI:11847 synonym: "2-oxo-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercapto-2-oxopropanoic acid" RELATED [ChemIDplus:] synonym: "3-Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "Mercaptopyruvate" RELATED [KEGG COMPOUND:] synonym: "C3H4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1747058 "Beilstein Registry Number" xref: KEGG COMPOUND:C00957 "KEGG COMPOUND" xref: ChemIDplus:2464-23-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:19891 name: 3,4-dihydroxyphenylpyruvic acid synonym: "(3,4-dihydroxyphenyl)(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxy-alpha-oxo-benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid" RELATED [ChEBI:] synonym: "DHPPA" RELATED [ChemIDplus:] synonym: "C9H8O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)C1=CC=C(O)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,9-10H,(H,12,13)" RELATED InChI [ChEBI:] xref: Beilstein:2695044 "Beilstein Registry Number" xref: ChemIDplus:4228-66-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:29055 [Term] id: CHEBI:15999 name: (4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:1431 alt_id: CHEBI:42422 alt_id: CHEBI:20426 synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxyphenylpyruvic acid" RELATED [IntEnz:] synonym: "p-Hydroxyphenylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "3-(4-hydroxyphenyl)pyruvic acid" RELATED [ChEBI:] synonym: "4-hydroxyphenylpyruvic acid" RELATED [ChEBI:] synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01179 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:36242 [Term] id: CHEBI:28025 name: 3,5-dichloro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:19902 alt_id: CHEBI:1399 relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:36683 [Term] id: CHEBI:17131 name: (3,5-diiodo-4-hydroxyphenyl)pyruvic acid alt_id: CHEBI:19908 alt_id: CHEBI:1404 alt_id: CHEBI:11723 alt_id: CHEBI:11709 synonym: "3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate" RELATED [ChEBI:] synonym: "3,5-Diiodo-4-hydroxyphenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "3-(3,5-diiodo-4-hydroxyphenyl)pyruvic acid" RELATED [IntEnz:] synonym: "C9H6I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01244 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:28039 name: 3-iodo-4-hydroxyphenylpyruvic acid alt_id: CHEBI:20088 alt_id: CHEBI:1561 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:27981 name: 3,5-dinitro-4-hydroxyphenylpyruvic acid alt_id: CHEBI:1407 alt_id: CHEBI:19910 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:18184 name: 3,5,3'-triiodothyropyruvic acid alt_id: CHEBI:19895 alt_id: CHEBI:1393 alt_id: CHEBI:1392 alt_id: CHEBI:11703 synonym: "3,5,3'-Triiodothyropyruvate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3'-Triiodophenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C15H9I3O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03832 "KEGG COMPOUND" xref: KEGG COMPOUND:C11138 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:37142 [Term] id: CHEBI:30851 name: keto-phenylpyruvic acid alt_id: CHEBI:8105 alt_id: CHEBI:45005 alt_id: CHEBI:26009 synonym: "2-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenyl-2-oxopropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxo-benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "beta-phenylpyruvic acid" RELATED [NIST Chemistry WebBook:] synonym: "Phenylbrenztraubensaeure" RELATED [ChEBI:] synonym: "3-Phenyl-2-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "Phenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "Phenylpyruvic acid" RELATED [KEGG COMPOUND:] synonym: "alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:] synonym: "keto-Phenylpyruvate" RELATED [KEGG COMPOUND:] synonym: "3-PHENYLPYRUVIC ACID" RELATED [MSDchem:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:156-06-9 "CAS Registry Number" xref: NIST Chemistry WebBook:156-06-9 "CAS Registry Number" xref: Beilstein:2207312 "Beilstein Registry Number" xref: Gmelin:972243 "Gmelin Registry Number" xref: KEGG COMPOUND:156-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C00166 "KEGG COMPOUND" xref: MSDchem:PPY "MSDchem" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:18005 [Term] id: CHEBI:8934 name: (4-bromophenylsulfanyl)pyruvic acid synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(4-bromophenyl)mercaptopyruvic acid" RELATED [ChEBI:] synonym: "C9H7BrO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CSc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:3286397 "Beilstein Registry Number" xref: KEGG COMPOUND:C04264 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 relationship: is_conjugate_acid_of CHEBI:17468 relationship: has_functional_parent CHEBI:3179 [Term] id: CHEBI:17406 name: 3-(imidazol-5-yl)pyruvic acid alt_id: CHEBI:24771 alt_id: CHEBI:5871 alt_id: CHEBI:11737 alt_id: CHEBI:14433 synonym: "3-(1H-imidazol-5-yl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(Imidazol-5-yl)pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazol-5-yl-pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvate" RELATED [KEGG COMPOUND:] synonym: "Imidazole pyruvic acid" RELATED [KEGG COMPOUND:] synonym: "C6H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)CC1=CN=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03277 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32816 is_a: CHEBI:38307 [Term] id: CHEBI:27501 name: 3-(imidazol-1-yl)pyruvic acid alt_id: CHEBI:20085 alt_id: CHEBI:1557 is_a: CHEBI:38307 relationship: has_functional_parent CHEBI:32816 [Term] id: CHEBI:16399 name: N(3)-oxalyl-L-2,3-diaminopropionic acid alt_id: CHEBI:12640 alt_id: CHEBI:7384 alt_id: CHEBI:21829 alt_id: CHEBI:21830 alt_id: CHEBI:21223 synonym: "N[C@@H](CNC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:33404 name: 3-hydroxypropionic acid alt_id: CHEBI:40000 alt_id: CHEBI:20071 alt_id: CHEBI:1553 synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "3-HYDROXY-PROPANOIC ACID" RELATED [MSDchem:] synonym: "3-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypropionic acid" EXACT [KEGG COMPOUND:] synonym: "Hydracrylic acid" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:26307 "Gmelin Registry Number" xref: ChemIDplus:503-66-2 "CAS Registry Number" xref: Beilstein:773806 "Beilstein Registry Number" xref: MSDchem:3OH "MSDchem" xref: KEGG COMPOUND:503-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C01013 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:16510 [Term] id: CHEBI:28358 name: lactic acid alt_id: CHEBI:6351 alt_id: CHEBI:24998 synonym: "2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Milchsaeure" RELATED [ChEBI:] synonym: "2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "Lactic acid" EXACT [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1209341 "Beilstein Registry Number" xref: ChemIDplus:50-21-5 "CAS Registry Number" xref: NIST Chemistry WebBook:50-21-5 "CAS Registry Number" xref: KEGG COMPOUND:50-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C01432 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:24996 is_a: CHEBI:49302 [Term] id: CHEBI:27487 name: 3-(imidazol-5-yl)lactic acid alt_id: CHEBI:5873 alt_id: CHEBI:24774 alt_id: CHEBI:1119 synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydroxy-1H-imidazolepropanoic acid" RELATED [ChemIDplus:] synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:] synonym: "Imidazole lactic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxy-3-[4-imidazolyl]-propanoate" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC1=CN=CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)" RELATED InChI [ChEBI:] xref: ChemIDplus:30581-88-5 "CAS Registry Number" xref: Gmelin:464711 "Gmelin Registry Number" xref: Beilstein:7795 "Beilstein Registry Number" xref: KEGG COMPOUND:C05568 "KEGG COMPOUND" xref: KEGG COMPOUND:C05132 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:24773 [Term] id: CHEBI:16373 name: (S)-3-(imidazol-5-yl)lactic acid alt_id: CHEBI:389 alt_id: CHEBI:11042 alt_id: CHEBI:18744 synonym: "(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-(Imidazol-5-yl)lactate" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(imidazol-5-yl)lactic acid" EXACT [IntEnz:] synonym: "(S)-3-(imidazol-5-yl)lactate" RELATED [ChEBI:] synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H](CC1=CN=CN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6503796 "Beilstein Registry Number" xref: KEGG COMPOUND:C03817 "KEGG COMPOUND" is_a: CHEBI:27487 [Term] id: CHEBI:17807 name: 3-(3,4-dihydroxyphenyl)lactic acid alt_id: CHEBI:19925 alt_id: CHEBI:1423 alt_id: CHEBI:11720 synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-Dihydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "3-(3,4-dihydroxyphenyl)lactic acid" EXACT [IntEnz:] synonym: "C9H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC1=CC=C(O)C(O)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:16122 name: 3-(4-hydroxy-3,5-diiodophenyl)lactic acid alt_id: CHEBI:11722 alt_id: CHEBI:19927 alt_id: CHEBI:1426 synonym: "2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,5-diiodo-4-hydroxyphenyl)lactic acid" RELATED [IntEnz:] synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)lactate" RELATED [KEGG COMPOUND:] synonym: "C9H8I2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04367 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 is_a: CHEBI:37142 [Term] id: CHEBI:17385 name: 3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:1430 synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenyllactic acid" RELATED [ChemIDplus:] synonym: "beta-(4-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "beta-(p-Hydroxyphenyl)lactic acid" RELATED [ChemIDplus:] synonym: "p-Hydroxyphenyl lactic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2693719 "Beilstein Registry Number" xref: ChemIDplus:306-23-0 "CAS Registry Number" xref: KEGG COMPOUND:C03672 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:36659 [Term] id: CHEBI:16003 name: (R)-3-(4-hydroxyphenyl)lactic acid alt_id: CHEBI:319 alt_id: CHEBI:18660 synonym: "(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:6115695 "Beilstein Registry Number" xref: KEGG COMPOUND:C03964 "KEGG COMPOUND" is_a: CHEBI:17385 relationship: is_conjugate_acid_of CHEBI:10980 [Term] id: CHEBI:25998 name: 3-phenyllactic acid synonym: "2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:8100 [Term] id: CHEBI:43065 name: (S)-3-phenyllactic acid alt_id: CHEBI:43061 alt_id: CHEBI:21211 synonym: "ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID" RELATED [MSDchem:] synonym: "(2S)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-(-)-3-phenyllactic acid" RELATED [ChemIDplus:] synonym: "L-3-phenyllactic acid" RELATED [ChEBI:] synonym: "L-beta-phenyllactic acid" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: MSDchem:HFA "MSDchem" xref: ChemIDplus:20312-36-1 "CAS Registry Number" xref: Beilstein:2209792 "Beilstein Registry Number" xref: Gmelin:746971 "Gmelin Registry Number" relationship: is_enantiomer_of CHEBI:32978 relationship: is_conjugate_acid_of CHEBI:32979 is_a: CHEBI:25998 [Term] id: CHEBI:32978 name: (R)-3-phenyllactic acid synonym: "(2R)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Phenyllactate" RELATED [KEGG COMPOUND:] synonym: "D-3-phenyllactic acid" RELATED [ChEBI:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2209793 "Beilstein Registry Number" xref: KEGG COMPOUND:C05607 "KEGG COMPOUND" is_a: CHEBI:25998 relationship: is_enantiomer_of CHEBI:43065 relationship: is_conjugate_acid_of CHEBI:11009 [Term] id: CHEBI:36665 name: 3-(6-hydroxyindol-3-yl)lactic acid synonym: "2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(6-hydroxyindol-3-yl)lactic acid" EXACT [ChEBI:] synonym: "6-hydroxyindole-3-lactic acid" RELATED [ChEBI:] synonym: "6-hydroxyindolelactic acid" RELATED [ChEBI:] synonym: "C11H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05657 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28358 relationship: is_conjugate_acid_of CHEBI:27524 [Term] id: CHEBI:42111 name: (R)-lactic acid alt_id: CHEBI:42105 alt_id: CHEBI:341 alt_id: CHEBI:43701 synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-lactic acid" RELATED [ChemIDplus:] synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus:] synonym: "D-Milchsaeure" RELATED [ChEBI:] synonym: "D-lactic acid" RELATED [ChemIDplus:] synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG COMPOUND:] synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG COMPOUND:] synonym: "D-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "LACTIC ACID" RELATED [MSDchem:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:10326-41-7 "CAS Registry Number" xref: KEGG COMPOUND:10326-41-7 "CAS Registry Number" xref: Beilstein:1720252 "Beilstein Registry Number" xref: Gmelin:362718 "Gmelin Registry Number" xref: KEGG COMPOUND:C00256 "KEGG COMPOUND" xref: MSDchem:LAC "MSDchem" is_a: CHEBI:28358 relationship: is_enantiomer_of CHEBI:422 relationship: is_conjugate_acid_of CHEBI:16004 [Term] id: CHEBI:422 name: (S)-lactic acid synonym: "(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "(S)-lactic acid" EXACT [IntEnz:] synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus:] synonym: "L-(+)-lactic acid" RELATED [NIST Chemistry WebBook:] synonym: "L-Milchsaeure" RELATED [ChEBI:] synonym: "L-Lactic acid" RELATED [KEGG COMPOUND:] synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:1720251 "Beilstein Registry Number" xref: Gmelin:362717 "Gmelin Registry Number" xref: ChemIDplus:79-33-4 "CAS Registry Number" xref: KEGG COMPOUND:79-33-4 "CAS Registry Number" xref: NIST Chemistry WebBook:79-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C00186 "KEGG COMPOUND" is_a: CHEBI:28358 relationship: is_enantiomer_of CHEBI:42111 relationship: is_conjugate_acid_of CHEBI:16651 [Term] id: CHEBI:48523 name: 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid" RELATED [Patent:] synonym: "2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H15Cl4NO4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c3c(Cl)cccc3Cl)OC(=O)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/f/h31H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 relationship: has_functional_parent CHEBI:28358 [Term] id: CHEBI:47612 name: bezafibrate alt_id: CHEBI:47611 alt_id: CHEBI:31284 synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" RELATED [ChemIDplus:] synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bezatol SR (TN)" RELATED [KEGG DRUG:] synonym: "C19H20ClNO4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H" RELATED InChI [ChEBI:] xref: ChemIDplus:41859-67-0 "CAS Registry Number" xref: KEGG DRUG:41859-67-0 "CAS Registry Number" xref: KEGG DRUG:D01366 "KEGG DRUG" is_a: CHEBI:35679 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:27821 name: (S)-methylmalonaldehydic acid alt_id: CHEBI:18789 alt_id: CHEBI:427 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:16256 [Term] id: CHEBI:16992 name: 2-hydroxy-3-oxopropanoic acid alt_id: CHEBI:15194 alt_id: CHEBI:19605 alt_id: CHEBI:1123 alt_id: CHEBI:11583 synonym: "2-hydroxy-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "Tartronate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-3-oxopropanoic acid" EXACT [IntEnz:] synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01146 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:47881 is_a: CHEBI:49302 [Term] id: CHEBI:16256 name: 2-methyl-3-oxopropanoic acid alt_id: CHEBI:11609 alt_id: CHEBI:11610 alt_id: CHEBI:19682 alt_id: CHEBI:1193 synonym: "2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-oxo-2-methylpropanoate" RELATED [ChEBI:] synonym: "2-Methyl-3-oxopropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Oxo-2-methylpropanoate" RELATED [KEGG COMPOUND:] synonym: "Methylmalonate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:47881 [Term] id: CHEBI:16939 name: 3-amino-3-(4-hydroxyphenyl)propanoic acid alt_id: CHEBI:19961 alt_id: CHEBI:11757 alt_id: CHEBI:1450 synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-amino-3-(4-hydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "beta-tyrosine" RELATED [ChEBI:] synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [IntEnz:] synonym: "3-Amino-3-(4-hydroxyphenyl)propanoate" RELATED [KEGG COMPOUND:] synonym: "beta-Tyrosine" RELATED [KEGG COMPOUND:] synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(O)=O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04368 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:19960 [Term] id: CHEBI:19600 name: 2-hydroxy-3-(4-hydroxyphenyl)propionic acid relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:28403 [Term] id: CHEBI:18136 name: 3-(2,3-dihydroxyphenyl)propanoic acid alt_id: CHEBI:19919 alt_id: CHEBI:1419 alt_id: CHEBI:11718 synonym: "2,3-Dhppa" RELATED [ChemIDplus:] synonym: "2,3-Dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-(2,3-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2,3-dihydroxyphenyl)propionic acid" RELATED [ChEBI:] synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2938830 "Beilstein Registry Number" xref: ChemIDplus:3714-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C04044 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:46951 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16104 name: 3-(2-hydroxyphenyl)propanoic acid alt_id: CHEBI:19921 alt_id: CHEBI:19922 alt_id: CHEBI:1422 synonym: "2-hydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "melilotic acid" RELATED [ChEBI:] synonym: "o-Hydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-(2-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1681601 "Beilstein Registry Number" xref: ChemIDplus:495-78-3 "CAS Registry Number" xref: ChEBI:c0398 "UM-BBD compID" xref: KEGG COMPOUND:495-78-3 "CAS Registry Number" xref: KEGG COMPOUND:C01198 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:46957 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:32980 name: phloretic acid alt_id: CHEBI:43113 alt_id: CHEBI:19934 alt_id: CHEBI:8110 synonym: "3-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxyphenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-(p-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "HYDROXYPHENYL PROPIONIC ACID" RELATED [MSDchem:] synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-Hydroxyphenyl)propionic acid" RELATED [KEGG COMPOUND:] synonym: "Phloretic acid" EXACT [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:2209841 "Beilstein Registry Number" xref: ChemIDplus:501-97-3 "CAS Registry Number" xref: NIST Chemistry WebBook:501-97-3 "CAS Registry Number" xref: MSDchem:HPP "MSDchem" xref: KEGG COMPOUND:501-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C01744 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:16331 [Term] id: CHEBI:28631 name: 3-phenylpropanoic acid alt_id: CHEBI:26002 alt_id: CHEBI:43112 alt_id: CHEBI:26005 alt_id: CHEBI:8103 synonym: "3-Phenylpropionsaeure" RELATED [ChEBI:] synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "3PP" RELATED [DrugBank:] synonym: "beta-phenylpropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Hydrozimtsaeure" RELATED [ChEBI:] synonym: "benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "benzenepropionic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzylacetic acid" RELATED [ChemIDplus:] synonym: "dihydrocinnamic acid" RELATED [NIST Chemistry WebBook:] synonym: "HYDROCINNAMIC ACID" RELATED [MSDchem:] synonym: "3-Phenyl-propionic acid" RELATED [KEGG COMPOUND:] synonym: "3-Phenylpropanoic acid" EXACT [KEGG COMPOUND:] synonym: "Phenylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:102198 "Gmelin Registry Number" xref: NIST Chemistry WebBook:501-52-0 "CAS Registry Number" xref: Beilstein:907515 "Beilstein Registry Number" xref: DrugBank:DB02024 "DrugBank" xref: ChemIDplus:501-52-0 "CAS Registry Number" xref: MSDchem:HCI "MSDchem" xref: KEGG COMPOUND:501-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C05629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:48400 name: 3-(3,4-dihydroxyphenyl)propanoic acid synonym: "3,4-dihydroxybenzenepropanoic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyhydrocinnamic acid" RELATED [ChemIDplus:] synonym: "3,4-dihydroxyphenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3,4-dihydroxyphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "dihydrocaffeic acid" RELATED [ChemIDplus:] synonym: "hydrocaffeic acid" RELATED [ChemIDplus:] synonym: "C9H10O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCc1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1078-61-1 "CAS Registry Number" xref: ChemIDplus:2213449 "Beilstein Registry Number" xref: Gmelin:482169 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:28631 [Term] id: CHEBI:5130 name: flurbiprofen synonym: "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "3-fluoro-4-phenylhydratropic acid" RELATED [ChemIDplus:] synonym: "Ansaid" RELATED [ChemIDplus:] synonym: "Flurbiprofen" EXACT [KEGG DRUG:] synonym: "C15H13FO2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C(O)=O)c1ccc(c(F)c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:2054451 "Beilstein Registry Number" xref: ChemIDplus:5104-49-4 "CAS Registry Number" xref: KEGG DRUG:5104-49-4 "CAS Registry Number" xref: KEGG DRUG:D00330 "KEGG DRUG" is_a: CHEBI:35475 relationship: has_parent_hydride CHEBI:17097 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:38679 is_a: CHEBI:35481 [Term] id: CHEBI:42446 name: (S)-flurbiprofen alt_id: CHEBI:38664 alt_id: CHEBI:42439 synonym: "(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "esflurbiprofen" RELATED [ChemIDplus:] synonym: "FLURBIPROFEN" RELATED [MSDchem:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)c1ccc(c(F)c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:4686156 "Beilstein Registry Number" xref: ChemIDplus:51543-39-6 "CAS Registry Number" xref: MSDchem:FLP "MSDchem" is_a: CHEBI:5130 relationship: is_enantiomer_of CHEBI:38666 [Term] id: CHEBI:38666 name: (R)-flurbiprofen synonym: "(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChEBI:] synonym: "(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" RELATED [ChemIDplus:] synonym: "(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" RELATED [ChemIDplus:] synonym: "Flurizan" RELATED [ChemIDplus:] synonym: "Tarenflurbil" RELATED [ChemIDplus:] synonym: "C15H13FO2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](C(O)=O)c1ccc(c(F)c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:4686157 "Beilstein Registry Number" xref: ChemIDplus:51543-40-9 "CAS Registry Number" xref: Beilstein:5745751 "Beilstein Registry Number" is_a: CHEBI:5130 relationship: is_enantiomer_of CHEBI:42446 [Term] id: CHEBI:6128 name: ketoprofen synonym: "2-(3-Benzoylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "2-(3-benzoylphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "Ketoprofen" EXACT [KEGG COMPOUND:] synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" RELATED [NIST Chemistry WebBook:] synonym: "Orudis (TN)" RELATED [KEGG DRUG:] synonym: "m-Benzoylhydratropic acid" RELATED [ChemIDplus:] synonym: "C16H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:22071-15-4 "CAS Registry Number" xref: NIST Chemistry WebBook:22071-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C01716 "KEGG COMPOUND" xref: KEGG DRUG:D00132 "KEGG DRUG" is_a: CHEBI:35475 is_a: CHEBI:35493 is_a: CHEBI:35544 is_a: CHEBI:22726 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:29063 name: L-mimosine alt_id: CHEBI:375 alt_id: CHEBI:11029 alt_id: CHEBI:18732 synonym: "(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [KEGG COMPOUND:] synonym: "L-Mimosine" EXACT [KEGG COMPOUND:] synonym: "L-mimosine" EXACT [IntEnz:] synonym: "(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" RELATED [ChEBI:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:500-44-7 "CAS Registry Number" xref: KEGG COMPOUND:C04771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:15968 name: 3-guanidinopropanoic acid alt_id: CHEBI:11797 alt_id: CHEBI:1507 alt_id: CHEBI:20026 synonym: "3-carbamimidamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[amino(imino)methyl]-beta-alanine" RELATED [ChEBI:] synonym: "3-guanidinopropanoic acid" EXACT [IntEnz:] synonym: "3-Guanidinopropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03065 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:17919 name: 3-mercapto-2-mercaptomethylpropanoic acid alt_id: CHEBI:11846 alt_id: CHEBI:20101 alt_id: CHEBI:1571 synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-mercapto-2-mercaptomethylpropanoic acid" EXACT [IntEnz:] synonym: "3-Mercapto-2-mercaptomethylpropanoate" RELATED [KEGG COMPOUND:] synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(CS)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04371 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:15337 name: beta-alanopine alt_id: CHEBI:22824 alt_id: CHEBI:10345 alt_id: CHEBI:12390 synonym: "2-[(2-carboxyethyl)imino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Alanopine" EXACT [KEGG COMPOUND:] synonym: "beta-alanopine" EXACT [IntEnz:] synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(=N\\CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO4/c1-4(6(10)11)7-3-2-5(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)/b7-4-/f/h8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02207 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16348 name: 3-nitropropanoic acid alt_id: CHEBI:22852 alt_id: CHEBI:20145 alt_id: CHEBI:11864 alt_id: CHEBI:1611 alt_id: CHEBI:39918 alt_id: CHEBI:10434 synonym: "3-nitropropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitropropionic acid" RELATED [ChemIDplus:] synonym: "Bovinocidin" RELATED [ChemIDplus:] synonym: "3-nitropropanoic acid" EXACT [IntEnz:] synonym: "3-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "3-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-NITROPROPANOIC ACID" EXACT [MSDchem:] synonym: "beta-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropanoic acid" RELATED [KEGG COMPOUND:] synonym: "beta-Nitropropionic acid" RELATED [KEGG COMPOUND:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1759889 "Beilstein Registry Number" xref: Gmelin:533092 "Gmelin Registry Number" xref: ChemIDplus:504-88-1 "CAS Registry Number" xref: KEGG COMPOUND:504-88-1 "CAS Registry Number" xref: KEGG COMPOUND:C02516 "KEGG COMPOUND" xref: MSDchem:3NP "MSDchem" xref: KEGG COMPOUND:C05669 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16775 name: 3-aci-nitropropanoic acid alt_id: CHEBI:11751 alt_id: CHEBI:19955 alt_id: CHEBI:1673 synonym: "3-(hydroxynitrorylidene)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[hydroxy(oxido)imino]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aci-nitropropanoic acid" EXACT [IntEnz:] synonym: "3-aci-Nitoropropionic acid" RELATED [KEGG COMPOUND:] synonym: "3-aci-Nitropropanoate" RELATED [KEGG COMPOUND:] synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C=[N+](/O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/f/h5,7H/b4-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03071 "KEGG COMPOUND" is_a: CHEBI:16348 [Term] id: CHEBI:36532 name: 2,3-dihydroxy-2-methylpropanoic acid synonym: "2,3-dihydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "alpha,beta-dihydroxyisobutyric acid" RELATED [ChEBI:] synonym: "Propanoic acid, 2,3-dihydroxy-2-methyl-" RELATED [ChemIDplus:] synonym: "C4H8O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1702552 "Beilstein Registry Number" xref: ChemIDplus:21620-60-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35972 relationship: is_conjugate_acid_of CHEBI:19315 [Term] id: CHEBI:857 name: 2,2'-iminodipropanoic acid synonym: "2,2'-Iminodipropanoate" RELATED [KEGG COMPOUND:] synonym: "2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Alanopine" RELATED [KEGG COMPOUND:] synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725221 "Beilstein Registry Number" xref: Gmelin:406412 "Gmelin Registry Number" xref: KEGG COMPOUND:C03210 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 relationship: is_conjugate_acid_of CHEBI:17560 [Term] id: CHEBI:37027 name: (R,R)-2,2'-iminodipropanoic acid synonym: "(2R,2'R)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725224 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_enantiomer_of CHEBI:37029 [Term] id: CHEBI:37029 name: (S,S)-2,2'-iminodipropanoic acid synonym: "(2S,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N[C@@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725223 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_enantiomer_of CHEBI:37027 [Term] id: CHEBI:37028 name: meso-2,2'-iminodipropanoic acid synonym: "(2R,2'S)-2,2'-azanediyldipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'S)-2,2'-iminodipropanoic acid" RELATED [IUPAC:] synonym: "meso-N-(1-carboxyethyl)-alanine" RELATED [IntEnz:] synonym: "C6H11NO4" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N[C@H](C)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4+/f/h8,10H" RELATED InChI [ChEBI:] xref: Beilstein:1725222 "Beilstein Registry Number" is_a: CHEBI:857 relationship: is_conjugate_acid_of CHEBI:37031 [Term] id: CHEBI:18064 name: 3-hydroxy-2-methylpropanoic acid alt_id: CHEBI:1516 synonym: "3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxyisobutyric acid" RELATED [KEGG COMPOUND:] synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)" RELATED InChI [ChEBI:] xref: Beilstein:1745484 "Beilstein Registry Number" xref: KEGG COMPOUND:2068-83-9 "CAS Registry Number" xref: KEGG COMPOUND:C01188 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:11805 [Term] id: CHEBI:37373 name: (S)-3-hydroxy-2-methylpropanoic acid synonym: "(2S)-3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-hydroxy-2-methylpropionic acid" RELATED [ChEBI:] synonym: "(S)-3-hydroxyisobutyric acid" RELATED [ChEBI:] synonym: "C4H8O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:4654444 "Beilstein Registry Number" xref: Beilstein:4654446 "Beilstein Registry Number" xref: Beilstein:4654447 "Beilstein Registry Number" is_a: CHEBI:18064 [Term] id: CHEBI:17960 name: 3-oxopropanoic acid alt_id: CHEBI:1651 synonym: "3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "formylacetic acid" RELATED [ChEBI:] synonym: "malonic semialdehyde" RELATED [ChemIDplus:] synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:164397 "Gmelin Registry Number" xref: Beilstein:1741700 "Beilstein Registry Number" xref: ChemIDplus:926-61-4 "CAS Registry Number" xref: KEGG COMPOUND:C00222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:26643 relationship: is_conjugate_acid_of CHEBI:33190 [Term] id: CHEBI:47555 name: 3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene\}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid is_a: CHEBI:36683 is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:48891 [Term] id: CHEBI:5855 name: ibuprofen synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" RELATED [ChemIDplus:] synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" RELATED [ChemIDplus:] synonym: "(+-)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "(+-)-ibuprofen" RELATED [ChemIDplus:] synonym: "(RS)-ibuprofen" RELATED [ChemIDplus:] synonym: "2-(4-isobutylphenyl)propanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "alpha-(4-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(p-isobutylphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Advil" RELATED [ChemIDplus:] synonym: "Ibuprofen" EXACT [KEGG COMPOUND:] synonym: "Motrin" RELATED [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Cc1ccc(cc1)C(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:15687-27-1 "CAS Registry Number" xref: KEGG COMPOUND:15687-27-1 "CAS Registry Number" xref: NIST Chemistry WebBook:15687-27-1 "CAS Registry Number" xref: ChemIDplus:2049713 "Beilstein Registry Number" xref: KEGG COMPOUND:C01588 "KEGG COMPOUND" xref: KEGG DRUG:D00126 "KEGG DRUG" is_a: CHEBI:35475 is_a: CHEBI:35481 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:43415 name: dexibuprofen alt_id: CHEBI:43412 alt_id: CHEBI:35706 synonym: "(+)-(S)-p-isobutylhydratropic acid" RELATED [ChemIDplus:] synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "IBUPROFEN" RELATED [MSDchem:] synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "d-ibuproten" RELATED [ChemIDplus:] synonym: "Dexibuprofen" EXACT [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:3590020 "Beilstein Registry Number" xref: Beilstein:3590022 "Beilstein Registry Number" xref: KEGG DRUG:D03715 "KEGG DRUG" xref: MSDchem:IBP "MSDchem" xref: ChemIDplus:51146-56-6 "CAS Registry Number" is_a: CHEBI:5855 relationship: is_enantiomer_of CHEBI:47835 is_a: CHEBI:35481 is_a: CHEBI:35475 [Term] id: CHEBI:47835 name: levibuprofen synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI:] synonym: "(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-ibuprofen" RELATED [ChemIDplus:] synonym: "(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus:] synonym: "C13H18O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:3590021 "Beilstein Registry Number" xref: Beilstein:3590023 "Beilstein Registry Number" xref: ChemIDplus:51146-57-7 "CAS Registry Number" is_a: CHEBI:5855 relationship: is_enantiomer_of CHEBI:43415 [Term] id: CHEBI:45422 name: propionamide synonym: "PROPIONAMIDE" EXACT [MSDchem:] synonym: "Propanimidic acid" RELATED [ChemIDplus:] synonym: "Propionic acid amide" RELATED [ChemIDplus:] synonym: "Propionic amide" RELATED [ChemIDplus:] synonym: "Propionimidic acid" RELATED [ChemIDplus:] synonym: "Propylamide" RELATED [ChemIDplus:] synonym: "propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO" RELATED FORMULA [MSDchem:] synonym: "CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:79-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:79-05-0 "CAS Registry Number" xref: Beilstein:969258 "Beilstein Registry Number" xref: MSDchem:ROP "MSDchem" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:48445 name: N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide synonym: "N-[3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873140 "Patent" relationship: has_functional_parent CHEBI:45422 is_a: CHEBI:48851 [Term] id: CHEBI:48446 name: N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide synonym: "N-[(2S)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 relationship: is_enantiomer_of CHEBI:48447 [Term] id: CHEBI:48447 name: N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide synonym: "N-[(2R)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide" RELATED [Patent:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873140 "Patent" is_a: CHEBI:48445 relationship: is_enantiomer_of CHEBI:48446 [Term] id: CHEBI:41973 name: N-\{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl\}-3-pyridin-3-ylpropanamide is_a: CHEBI:48591 is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:45422 [Term] id: CHEBI:47440 name: (2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino\}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl\}propanamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:45422 [Term] id: CHEBI:41995 name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid is_a: CHEBI:38261 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:42259 name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl\}oxy)phenyl]propanoic acid is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:46766 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:39758 name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-\{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl\}(hydroxy)phosphoryl]propanoic acid is_a: CHEBI:48864 relationship: has_functional_parent CHEBI:29031 relationship: has_functional_parent CHEBI:30768 is_a: CHEBI:35358 [Term] id: CHEBI:40305 name: 2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl\}carbonyl)amino]methyl\}phenoxy)propanoic acid is_a: CHEBI:37143 is_a: CHEBI:48890 relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:16333 name: 2-arylpropionic acids alt_id: CHEBI:1025 alt_id: CHEBI:11529 synonym: "2-arylpropanoic acid" RELATED [ChEBI:] synonym: "2-Arylpropionate" RELATED [KEGG COMPOUND:] synonym: "2-arylpropionic acid" RELATED [IntEnz:] synonym: "C3H5O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC([*])C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C06389 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:1427 name: 3-(3-hydroxyphenyl)propanoic acid synonym: "3-(3-Hydroxy-phenyl)-propanoic acid" RELATED [KEGG COMPOUND:] synonym: "3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "beta-(m-hydroxyphenyl)propionic acid" RELATED [NIST Chemistry WebBook:] synonym: "Dihydro-3-coumaric acid" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC1=CC=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:1947445 "Beilstein Registry Number" xref: ChemIDplus:621-54-5 "CAS Registry Number" xref: KEGG COMPOUND:621-54-5 "CAS Registry Number" xref: NIST Chemistry WebBook:621-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C11457 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30768 [Term] id: CHEBI:18308 name: acrylic acid alt_id: CHEBI:19768 alt_id: CHEBI:19766 alt_id: CHEBI:8487 alt_id: CHEBI:35853 alt_id: CHEBI:40714 synonym: "Propenoic acid" RELATED [ChemIDplus:] synonym: "acroleic acid" RELATED [ChemIDplus:] synonym: "ethylenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Propenoic acid" RELATED [KEGG COMPOUND:] synonym: "Acrylate" RELATED [KEGG COMPOUND:] synonym: "Acrylic acid" EXACT [KEGG COMPOUND:] synonym: "Propenoate" RELATED [KEGG COMPOUND:] synonym: "Vinylformic acid" RELATED [KEGG COMPOUND:] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ACRYLIC ACID" EXACT [MSDchem:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:1817 "Gmelin Registry Number" xref: Beilstein:635743 "Beilstein Registry Number" xref: ChemIDplus:79-10-7 "CAS Registry Number" xref: NIST Chemistry WebBook:79-10-7 "CAS Registry Number" xref: KEGG COMPOUND:79-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C00511 "KEGG COMPOUND" xref: MSDchem:AKR "MSDchem" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:37080 [Term] id: CHEBI:17610 name: 3-nitroacrylic acid alt_id: CHEBI:11863 alt_id: CHEBI:20144 alt_id: CHEBI:1610 synonym: "3-nitroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitroacrylic acid" EXACT [IntEnz:] synonym: "3-Nitroacrylate" RELATED [KEGG COMPOUND:] synonym: "C3H3NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02231 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:25219 name: methacrylic acid synonym: "2-Methylpropensaeure" RELATED [ChEBI:] synonym: "2-methyl-2-propenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-methylacrylic acid" RELATED [ChemIDplus:] synonym: "2-methylenepropionic acid" RELATED [ChemIDplus:] synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-methylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Methacrylsaeure" RELATED [ChEBI:] synonym: "Methakrylsaeure" RELATED [ChEBI:] synonym: "methacrylic acid" EXACT [ChemIDplus:] synonym: "methylacrylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1719937 "Beilstein Registry Number" xref: Gmelin:49631 "Gmelin Registry Number" xref: ChemIDplus:79-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:79-41-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:18308 relationship: is_conjugate_acid_of CHEBI:25218 [Term] id: CHEBI:43613 name: (2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid is_a: CHEBI:38830 is_a: CHEBI:25477 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:48077 name: acryloyl group synonym: "-CO-CH=CH2" RELATED [IUPAC:] synonym: "CH2=CH-CO-" RELATED [IUPAC:] synonym: "acryloyl" RELATED [IUPAC:] synonym: "prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18308 [Term] id: CHEBI:32815 name: enol-phenylpyruvic acid alt_id: CHEBI:23914 alt_id: CHEBI:10548 synonym: "2-hydroxy-3-phenylacrylic acid" RELATED [ChEBI:] synonym: "2-hydroxy-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "enol-Phenylpyruvic acid" EXACT [KEGG COMPOUND:] synonym: "enol-alpha-Ketohydrocinnamic acid" RELATED [KEGG COMPOUND:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(O)=CC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)" RELATED InChI [ChEBI:] xref: Beilstein:2413207 "Beilstein Registry Number" xref: KEGG COMPOUND:C02763 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:16815 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:27683 name: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid alt_id: CHEBI:19599 alt_id: CHEBI:1118 relationship: has_functional_parent CHEBI:18308 [Term] id: CHEBI:35868 name: hydroxy monocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:24669 [Term] id: CHEBI:15622 name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid alt_id: CHEBI:18578 alt_id: CHEBI:226 alt_id: CHEBI:10900 synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-threo-hexo-2,3-diulosonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" RELATED [ChEBI:] synonym: "(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate" RELATED [KEGG COMPOUND:] synonym: "2,3-diketo-L-gulonic acid" RELATED [IntEnz:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1711133 "Beilstein Registry Number" xref: KEGG COMPOUND:C04575 "KEGG COMPOUND" is_a: CHEBI:35951 is_a: CHEBI:35868 [Term] id: CHEBI:49302 name: 2-hydroxy monocarboxylic acids alt_id: CHEBI:35967 alt_id: CHEBI:19626 is_a: CHEBI:35868 [Term] id: CHEBI:39414 name: benzilic acid synonym: "2-hydroxy-2,2-diphenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-diphenyl-alpha-hydroxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha-diphenylglycolic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hydroxy-2,2-diphenylacetic acid" RELATED [ChemIDplus:] synonym: "alpha-hydroxy-alpha-phenylbenzeneacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenylmandelic acid" RELATED [NIST Chemistry WebBook:] synonym: "Benzilsaeure" RELATED [ChEBI:] synonym: "acide diphenylhydroxyacetique" RELATED [ChemIDplus:] synonym: "diphenylglycolic acid" RELATED [ChemIDplus:] synonym: "hydroxy(diphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(O)(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: Gmelin:281752 "Gmelin Registry Number" xref: Beilstein:521402 "Beilstein Registry Number" xref: ChemIDplus:76-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:76-93-7 "CAS Registry Number" is_a: CHEBI:49302 [Term] id: CHEBI:39413 name: 4,4'-dichlorobenzilic acid synonym: "bis(4-chlorophenyl)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:2383632 "Beilstein Registry Number" xref: ChemIDplus:23851-46-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:39414 is_a: CHEBI:36685 [Term] id: CHEBI:39411 name: chloropropylate synonym: "1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate" RELATED [NIST Chemistry WebBook:] synonym: "Isopropyl 4,4'-dichlorobenzilate" RELATED [ChemIDplus:] synonym: "propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H16Cl2O3" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2757308 "Beilstein Registry Number" xref: ChemIDplus:5836-10-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5836-10-2 "CAS Registry Number" is_a: CHEBI:39412 is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:39413 [Term] id: CHEBI:17375 name: (2S)-2-hydroxy monocarboxylic acids alt_id: CHEBI:18737 alt_id: CHEBI:378 alt_id: CHEBI:11031 is_a: CHEBI:49302 [Term] id: CHEBI:17893 name: (2R)-2-hydroxy monocarboxylic acids alt_id: CHEBI:309 alt_id: CHEBI:18649 alt_id: CHEBI:10973 synonym: "(R)-2-Hydroxyacid" RELATED [KEGG COMPOUND:] synonym: "(R)-2-hydroxyacid" RELATED [IntEnz:] synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02489 "KEGG COMPOUND" is_a: CHEBI:49302 [Term] id: CHEBI:35969 name: 3-hydroxy monocarboxylic acids is_a: CHEBI:35868 [Term] id: CHEBI:37035 name: 3-hydroxyhexanoic acid synonym: "3-Hydroxycaproic acid" RELATED [ChemIDplus:] synonym: "C6H12O3" RELATED FORMULA [ChemIDplus:] synonym: "CCCC(O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:10191-24-9 "CAS Registry Number" xref: Beilstein:1721818 "Beilstein Registry Number" is_a: CHEBI:35969 relationship: is_conjugate_acid_of CHEBI:20070 [Term] id: CHEBI:37049 name: (S)-3-hydroxyhexanoic acid synonym: "(3S)-3-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "CCC[C@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:172180 "Beilstein Registry Number" is_a: CHEBI:37035 [Term] id: CHEBI:38871 name: 3-hydroxybut-2-enoic acid synonym: "3-hydroxybut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(O)=CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:4653987 "Beilstein Registry Number" is_a: CHEBI:35969 [Term] id: CHEBI:35970 name: 4-hydroxy monocarboxylic acids is_a: CHEBI:35868 [Term] id: CHEBI:16817 name: trans-4-hydroxycyclohexanecarboxylic acid alt_id: CHEBI:10715 alt_id: CHEBI:12865 alt_id: CHEBI:27062 synonym: "trans-4-hydroxycyclohexanecarboxylic acid" EXACT [ChEBI:] synonym: "trans-4-hydroxycyclohexanecarboxylic acid" EXACT [IntEnz:] synonym: "trans-4-Hydroxycyclohexanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "trans-4-hydroxycyclohexanecarboxylate" RELATED [ChEBI:] synonym: "C7H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04404 "KEGG COMPOUND" is_a: CHEBI:35970 relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:35971 name: 6-hydroxy monocarboxylic acids is_a: CHEBI:35868 [Term] id: CHEBI:35972 name: dihydroxy monocarboxylic acids is_a: CHEBI:35868 [Term] id: CHEBI:38562 name: fluvastatin synonym: "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [ChEBI:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:8652190 "Beilstein Registry Number" is_a: CHEBI:24828 is_a: CHEBI:35972 relationship: has_functional_parent CHEBI:5115 [Term] id: CHEBI:38561 name: rel-(3R,5S)-fluvastatin synonym: "(3R,5S,6E)-rel-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus:] synonym: "rel-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cranoc" RELATED [ChemIDplus:] synonym: "fluvastatin" RELATED [ChemIDplus:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] xref: Beilstein:9168031 "Beilstein Registry Number" xref: ChemIDplus:93957-54-1 "CAS Registry Number" is_a: CHEBI:38562 [Term] id: CHEBI:5136 name: (3S,5R)-fluvastatin synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "(-)-(3S,5R)-fluvastatin" RELATED [ChEBI:] synonym: "Fluvastatin" RELATED [KEGG COMPOUND:] synonym: "C24H26FNO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:8169391 "Beilstein Registry Number" xref: KEGG COMPOUND:93957-54-1 "CAS Registry Number" xref: KEGG COMPOUND:C07014 "KEGG COMPOUND" is_a: CHEBI:35664 is_a: CHEBI:38561 relationship: is_enantiomer_of CHEBI:38565 [Term] id: CHEBI:38565 name: (3R,5S)-fluvastatin synonym: "(+)-(3R,5S)-fluvastatin" RELATED [ChEBI:] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:8169392 "Beilstein Registry Number" is_a: CHEBI:38561 relationship: is_enantiomer_of CHEBI:5136 [Term] id: CHEBI:38566 name: rel-(3R,5R)-fluvastatin synonym: "rel-(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] is_a: CHEBI:38562 [Term] id: CHEBI:38567 name: (3R,5R)-fluvastatin synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:9666309 "Beilstein Registry Number" is_a: CHEBI:38566 relationship: is_enantiomer_of CHEBI:38568 [Term] id: CHEBI:38568 name: (3S,5S)-fluvastatin synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC:] synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:] synonym: "CC(C)n1c(\\C=C\\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: Beilstein:9666310 "Beilstein Registry Number" is_a: CHEBI:38566 relationship: is_enantiomer_of CHEBI:38567 [Term] id: CHEBI:14737 name: pantoic acid synonym: "2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Pantoate" RELATED [KEGG COMPOUND:] synonym: "Pantoic acid" EXACT [KEGG COMPOUND:] synonym: "pantoate" RELATED [IntEnz:] synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:470-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C00522 "KEGG COMPOUND" is_a: CHEBI:35972 [Term] id: CHEBI:18697 name: (R)-pantoic acid synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "CC(C)(CO)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1722601 "Beilstein Registry Number" is_a: CHEBI:14737 relationship: is_conjugate_acid_of CHEBI:15980 [Term] id: CHEBI:16654 name: (R)-4-dehydropantoic acid alt_id: CHEBI:10988 alt_id: CHEBI:329 alt_id: CHEBI:18670 synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-dehydropantoic acid" EXACT [IntEnz:] synonym: "(R)-4-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "(R)-4-dehydropantoate" RELATED [ChEBI:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)(C)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01053 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18697 [Term] id: CHEBI:17094 name: 2-dehydropantoic acid alt_id: CHEBI:1071 alt_id: CHEBI:19545 synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ketopantoic acid" RELATED [ChEBI:] synonym: "2-Dehydropantoate" RELATED [KEGG COMPOUND:] synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(CO)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2242422 "Beilstein Registry Number" xref: KEGG COMPOUND:C00966 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14737 relationship: is_conjugate_acid_of CHEBI:11561 [Term] id: CHEBI:18395 name: 2-dehydropantolactone alt_id: CHEBI:4552 alt_id: CHEBI:19546 alt_id: CHEBI:11562 synonym: "4,4-dimethyl-4,5-dihydrofuran-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dehydropantolactone" EXACT [KEGG COMPOUND:] synonym: "2-Dehydropantoyl lactone" RELATED [KEGG COMPOUND:] synonym: "Dihydro-4,4-dimethyl-2,3-Furandione" RELATED [KEGG COMPOUND:] synonym: "2-dehydropantolactone" EXACT [IntEnz:] synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)COC(=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13031-04-4 "CAS Registry Number" xref: KEGG COMPOUND:C01125 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:14737 is_a: CHEBI:47022 [Term] id: CHEBI:36123 name: cyclitol carboxylic acids is_a: CHEBI:25384 is_a: CHEBI:35868 [Term] id: CHEBI:26493 name: quinic acid is_a: CHEBI:36123 relationship: is_conjugate_acid_of CHEBI:26490 [Term] id: CHEBI:17521 name: (-)-quinic acid alt_id: CHEBI:8715 alt_id: CHEBI:26492 synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Quinic acid" EXACT [IUBMB:] synonym: "1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Quinic acid" RELATED [ChemIDplus:] synonym: "Chinic acid" RELATED [KEGG COMPOUND:] synonym: "Kinic acid" RELATED [KEGG COMPOUND:] synonym: "Quinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2212412 "Beilstein Registry Number" xref: ChemIDplus:77-95-2 "CAS Registry Number" xref: KEGG COMPOUND:77-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00296 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29751 relationship: is_enantiomer_of CHEBI:36124 is_a: CHEBI:26493 [Term] id: CHEBI:17947 name: 3-dehydroquinic acid alt_id: CHEBI:1487 alt_id: CHEBI:19997 synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Dehydroquinic acid" EXACT [KEGG COMPOUND:] synonym: "5-Dehydroquinic acid" RELATED [KEGG COMPOUND:] synonym: "C7H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00944 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:32364 relationship: has_functional_parent CHEBI:17521 [Term] id: CHEBI:18013 name: O-feruloylquinic acid alt_id: CHEBI:7685 alt_id: CHEBI:21954 alt_id: CHEBI:12691 relationship: has_functional_parent CHEBI:17521 [Term] id: CHEBI:16384 name: trans-5-O-caffeoyl-D-quinic acid alt_id: CHEBI:31333 alt_id: CHEBI:12867 alt_id: CHEBI:10717 alt_id: CHEBI:27064 synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-O-caffeoyl-D-quinate" RELATED [IntEnz:] synonym: "Caffeoyl quinic acid" RELATED [KEGG COMPOUND:] synonym: "trans-5-O-Caffeoyl-D-quinate" RELATED [KEGG COMPOUND:] synonym: "C16H18O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:202650-88-2 "CAS Registry Number" xref: KEGG COMPOUND:C12209 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 [Term] id: CHEBI:15937 name: trans-5-O-(4-coumaroyl)-D-quinic acid alt_id: CHEBI:12866 alt_id: CHEBI:27063 alt_id: CHEBI:10716 synonym: "(1R,3R,4S,5R)-3-{4-[(E)-2-carboxyvinyl]phenoxy}-1,4,5-trihydroxycyclohexanecarboxylic acid" RELATED [IUPAC:] synonym: "1D-[1(OH),3,4/5]-3-{4-[(1E)-2-carboxyethenyl]phenoxy}-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-O-(4-coumaroyl)-D-quinate" RELATED [IntEnz:] synonym: "trans-5-O-(4-coumaroyl)-D-quinate" RELATED [ChEBI:] synonym: "trans-5-O-(4-Coumaroyl)-D-quinate" RELATED [KEGG COMPOUND:] synonym: "C16H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@@](O)(C[C@@H](OC2=CC=C(\\C=C\\C(O)=O)C=C2)[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18O8/c17-11-7-16(23,15(21)22)8-12(14(11)20)24-10-4-1-9(2-5-10)3-6-13(18)19/h1-6,11-12,14,17,20,23H,7-8H2,(H,18,19)(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04222 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17521 [Term] id: CHEBI:36124 name: (+)-quinic acid synonym: "(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C[C@](O)(C[C@H](O)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2212410 "Beilstein Registry Number" is_a: CHEBI:26493 relationship: is_enantiomer_of CHEBI:17521 [Term] id: CHEBI:37125 name: 5-hydroxy monocarboxylic acids synonym: "5-hydroxy monocarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:35868 [Term] id: CHEBI:37377 name: 2-hydroxycyclohexanecarboxylic acid synonym: "2-hydroxycyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H12O3" RELATED FORMULA [ChEBI:] synonym: "OC1CCCCC1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2573887 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:35868 [Term] id: CHEBI:37379 name: 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid synonym: "2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O3" RELATED FORMULA [ChEBI:] synonym: "CC(=C)C1CCC(C(O)C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:2720185 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36096 is_a: CHEBI:35868 [Term] id: CHEBI:24654 name: hydroxy fatty acids is_a: CHEBI:35868 [Term] id: CHEBI:10615 name: omega-hydroxy fatty acids is_a: CHEBI:24654 [Term] id: CHEBI:10283 name: alpha-hydroxy fatty acids is_a: CHEBI:24654 [Term] id: CHEBI:35871 name: oxo monocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:25754 [Term] id: CHEBI:35910 name: 2-oxo monocarboxylic acids alt_id: CHEBI:1238 alt_id: CHEBI:13594 alt_id: CHEBI:35909 alt_id: CHEBI:11634 alt_id: CHEBI:19736 alt_id: CHEBI:13195 synonym: "2-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "2-oxo acid" RELATED [IntEnz:] synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HO3R" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00161 "KEGG COMPOUND" is_a: CHEBI:35871 [Term] id: CHEBI:50260 name: 5-methylthio-2-oxopentanoic acid synonym: "5-(methylsulfanyl)-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [ChEBI:] synonym: "CSCCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:6855826 "Beilstein Registry Number" is_a: CHEBI:35910 [Term] id: CHEBI:17667 name: 3-hydroxy-3-methyl-2-oxobutanoic acid alt_id: CHEBI:1522 synonym: "2-oxo-3-hydroxyisovaleric acid" RELATED [ChEBI:] synonym: "3-hydroxy-3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:] synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04181 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:11812 [Term] id: CHEBI:16891 name: glyoxylic acid alt_id: CHEBI:24421 alt_id: CHEBI:42767 alt_id: CHEBI:5509 synonym: "alpha-ketoacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "Glyoxalsaeure" RELATED [ChEBI:] synonym: "Glyoxylsaeure" RELATED [ChEBI:] synonym: "formylformic acid" RELATED [NIST Chemistry WebBook:] synonym: "oxalaldehydic acid" RELATED [ChemIDplus:] synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoethanoic acid" RELATED [ChemIDplus:] synonym: "GLYOXYLIC ACID" EXACT [MSDchem:] synonym: "Glyoxalate" RELATED [KEGG COMPOUND:] synonym: "Glyoxylate" RELATED [KEGG COMPOUND:] synonym: "Glyoxylic acid" EXACT [KEGG COMPOUND:] synonym: "C2H2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:25752 "Gmelin Registry Number" xref: NIST Chemistry WebBook:298-12-4 "CAS Registry Number" xref: Beilstein:741891 "Beilstein Registry Number" xref: ChemIDplus:298-12-4 "CAS Registry Number" xref: MSDchem:GLV "MSDchem" xref: KEGG COMPOUND:298-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C00048 "KEGG COMPOUND" is_a: CHEBI:35910 relationship: is_conjugate_acid_of CHEBI:36655 is_a: CHEBI:26643 [Term] id: CHEBI:18280 name: phenylglyoxylic acid alt_id: CHEBI:39582 alt_id: CHEBI:10323 alt_id: CHEBI:25993 synonym: "2-oxo-2-phenylacetic acid" RELATED [ChemIDplus:] synonym: "2-phenylethanoic acid" RELATED [ChemIDplus:] synonym: "alpha-ketophenylacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "benzeneglyoxylic acid" RELATED [ChemIDplus:] synonym: "oxo(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BENZOYL-FORMIC ACID" RELATED [MSDchem:] synonym: "Benzoylformate" RELATED [KEGG COMPOUND:] synonym: "Benzoylformic acid" RELATED [KEGG COMPOUND:] synonym: "Phenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "Phenylglyoxylic acid" EXACT [KEGG COMPOUND:] synonym: "alpha-Oxo-benzeneacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Gmelin:102031 "Gmelin Registry Number" xref: Beilstein:606718 "Beilstein Registry Number" xref: NIST Chemistry WebBook:611-73-4 "CAS Registry Number" xref: MSDchem:173 "MSDchem" xref: KEGG COMPOUND:611-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C02137 "KEGG COMPOUND" xref: ChemIDplus:611-73-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16891 relationship: is_conjugate_acid_of CHEBI:36656 [Term] id: CHEBI:28719 name: 4-hydroxyphenylglyoxylic acid alt_id: CHEBI:20424 alt_id: CHEBI:1880 alt_id: CHEBI:12000 synonym: "(4-hydroxyphenyl)(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyphenylglyoxylic acid" EXACT [ChemIDplus:] synonym: "Pisolithin A" RELATED [ChemIDplus:] synonym: "4-hydroxybenzoylformate" RELATED [ChEBI:] synonym: "4-hydroxyphenylglyoxylate" RELATED [ChEBI:] synonym: "4-Hydroxybenzoylformate" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylglyoxylate" RELATED [KEGG COMPOUND:] synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C(=O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:15573-67-8 "CAS Registry Number" xref: KEGG COMPOUND:C03590 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16891 [Term] id: CHEBI:47881 name: 3-oxo monocarboxylic acids alt_id: CHEBI:13600 alt_id: CHEBI:1619 alt_id: CHEBI:35949 synonym: "3-oxo acid" RELATED [IntEnz:] synonym: "3-Oxo acid" RELATED [KEGG COMPOUND:] synonym: "C3H2O3R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01656 "KEGG COMPOUND" is_a: CHEBI:35871 [Term] id: CHEBI:28759 name: 3-oxo-3-phenylpropionic acid alt_id: CHEBI:3036 synonym: "3-keto-3-phenylpropionic acid" RELATED [ChemIDplus:] synonym: "3-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoylacetic acid" RELATED [ChEBI:] synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Gmelin:2058740 "Gmelin Registry Number" xref: Beilstein:2207336 "Beilstein Registry Number" xref: ChemIDplus:614-20-0 "CAS Registry Number" xref: KEGG COMPOUND:C07114 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:22731 is_a: CHEBI:47881 [Term] id: CHEBI:35950 name: 4-oxo monocarboxylic acids is_a: CHEBI:35871 [Term] id: CHEBI:31599 name: fenbufen synonym: "3-(4-biphenylylcarbonyl)propionic acid" RELATED [ChemIDplus:] synonym: "3-(4-phenylbenzoyl)propionic acid" RELATED [ChemIDplus:] synonym: "4-(4-biphenylyl)-4-oxobutyric acid" RELATED [ChemIDplus:] synonym: "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-biphenyl-4-yl-4-oxobutanoic acid" RELATED [ChEBI:] synonym: "gamma-oxo(1,1'-biphenyl)-4-butanoic acid" RELATED [ChemIDplus:] synonym: "Fenbufen" EXACT [KEGG DRUG:] synonym: "C16H14O3" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)CCC(=O)c1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:2378560 "Beilstein Registry Number" xref: ChemIDplus:36330-85-5 "CAS Registry Number" xref: KEGG DRUG:D01344 "KEGG DRUG" is_a: CHEBI:35475 is_a: CHEBI:22888 is_a: CHEBI:35950 [Term] id: CHEBI:35951 name: dioxo monocarboxylic acids is_a: CHEBI:35871 [Term] id: CHEBI:2424 name: acetylpyruvic acid synonym: "2,4-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-dioxovaleric acid" RELATED [ChemIDplus:] synonym: "Acetylpyruvate" RELATED [KEGG COMPOUND:] synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1759444 "Beilstein Registry Number" xref: ChemIDplus:5699-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C02132 "KEGG COMPOUND" is_a: CHEBI:35951 relationship: is_conjugate_acid_of CHEBI:15360 [Term] id: CHEBI:35952 name: 5-oxo monocarboxylic acids is_a: CHEBI:35871 [Term] id: CHEBI:35960 name: 6-oxo monocarboxylic acids is_a: CHEBI:35871 [Term] id: CHEBI:35983 name: 7-oxo monocarboxylic acids is_a: CHEBI:35871 [Term] id: CHEBI:39157 name: trichostatic acid synonym: "(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid" RELATED [ChemIDplus:] synonym: "trichostatic acid" EXACT [ChemIDplus:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "CC(\\C=C(C)\\C=C\\C(O)=O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:114127-17-2 "CAS Registry Number" xref: Beilstein:2386556 "Beilstein Registry Number" is_a: CHEBI:35983 [Term] id: CHEBI:39158 name: (R)-trichostatic acid synonym: "(+)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(+)-trichostatic acid" RELATED [ChEBI:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(O)=O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:5284073 "Beilstein Registry Number" xref: Beilstein:6893749 "Beilstein Registry Number" is_a: CHEBI:39157 relationship: is_enantiomer_of CHEBI:39159 [Term] id: CHEBI:46024 name: trichostatin A alt_id: CHEBI:39145 alt_id: CHEBI:46022 synonym: "(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide" EXACT IUPAC_NAME [IUPAC:] synonym: "TSA" RELATED [ChemIDplus:] synonym: "TRICHOSTATIN A" EXACT [MSDchem:] synonym: "C17H22N2O3" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:5291761 "Beilstein Registry Number" xref: ChemIDplus:58880-19-6 "CAS Registry Number" xref: MSDchem:TSN "MSDchem" is_a: CHEBI:39146 is_a: CHEBI:24650 relationship: has_functional_parent CHEBI:39158 [Term] id: CHEBI:39147 name: trichostatin C synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(4-(dimethylamino)phenyl)-N-(beta-D-glucopyranosyloxy)-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus:] synonym: "Trichostatin C" EXACT [ChemIDplus:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:68676-88-0 "CAS Registry Number" xref: Beilstein:9234979 "Beilstein Registry Number" is_a: CHEBI:39146 relationship: has_functional_parent CHEBI:46024 [Term] id: CHEBI:39160 name: trichostatin D synonym: "1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose" RELATED [ChEBI:] synonym: "C23H32N2O8" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:8657680 "Beilstein Registry Number" is_a: CHEBI:39146 relationship: has_functional_parent CHEBI:46024 [Term] id: CHEBI:39159 name: (S)-trichostatic acid synonym: "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Trichostatsaeure" RELATED [ChEBI:] synonym: "(-)-trichostatic acid" RELATED [ChEBI:] synonym: "C17H21NO3" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](\\C=C(C)\\C=C\\C(O)=O)C(=O)c1ccc(cc1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:5284074 "Beilstein Registry Number" is_a: CHEBI:39157 relationship: is_enantiomer_of CHEBI:39158 [Term] id: CHEBI:36553 name: trioxo monocarboxylic acids synonym: "trioxo monocarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:35871 [Term] id: CHEBI:36554 name: 2,4,6-trioxoheptanoic acid synonym: "2,4,6-trioxoheptanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H805" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] is_a: CHEBI:36553 relationship: is_conjugate_acid_of CHEBI:19338 [Term] id: CHEBI:37375 name: 2-oxocyclohexanecarboxylic acid synonym: "2-carboxycyclohexanone" RELATED [ChEBI:] synonym: "2-ketocyclohexanecarboxylic acid" RELATED [ChEBI:] synonym: "2-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:774819 "Beilstein Registry Number" is_a: CHEBI:35871 relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:18292 name: jasmonic acid alt_id: CHEBI:18487 alt_id: CHEBI:14486 alt_id: CHEBI:95 synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID MAPS:] synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB:] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-jasmonic acid" RELATED [ChEBI:] synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI:] synonym: "jasmonate" RELATED [IntEnz:] synonym: "(-)-Jasmonic acid" RELATED [KEGG COMPOUND:] synonym: "Jasmonate" RELATED [KEGG COMPOUND:] synonym: "Jasmonic acid" EXACT [KEGG COMPOUND:] synonym: "C12H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: LIPID MAPS:LMFA02020001 "LIPID MAPS instance" xref: ChemIDplus:6894-38-8 "CAS Registry Number" xref: KEGG COMPOUND:6894-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C08491 "KEGG COMPOUND" is_a: CHEBI:35871 is_a: CHEBI:24937 [Term] id: CHEBI:37420 name: 12-hydroxyjasmonic acid synonym: "(1R,2R)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "(-)-12-hydroxyjasmonic acid" RELATED [ChEBI:] synonym: "{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18O4" RELATED FORMULA [ChEBI:] synonym: "OCC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:5002681 "Beilstein Registry Number" xref: Beilstein:5334635 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18292 [Term] id: CHEBI:38152 name: (-)-11-hydroxy-9,10-dihydrojasmonic acid alt_id: CHEBI:37435 alt_id: CHEBI:18470 synonym: "[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:6970652 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18292 is_a: CHEBI:23747 [Term] id: CHEBI:39455 name: unoprostone synonym: "(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid" RELATED [ChemIDplus:] synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid" RELATED [IUPAC:] synonym: "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-15-keto-20-ethyl PGF2alpha" RELATED [ChEBI:] synonym: "Unoprostone" EXACT [ChemIDplus:] synonym: "C22H38O5" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:120373-36-6 "CAS Registry Number" xref: Beilstein:9363775 "Beilstein Registry Number" is_a: CHEBI:35871 [Term] id: CHEBI:31731 name: isopropyl unoprostone synonym: "Isopropyl unoprostone" EXACT [ChemIDplus:] synonym: "Rescula" RELATED [ChemIDplus:] synonym: "UF 021" RELATED [ChemIDplus:] synonym: "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate" RELATED [IUPAC:] synonym: "unoprostone isopropyl ester" RELATED [ChemIDplus:] synonym: "C25H44O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:120373-24-2 "CAS Registry Number" xref: KEGG DRUG:D01452 "KEGG DRUG" relationship: has_functional_parent CHEBI:39455 is_a: CHEBI:39456 [Term] id: CHEBI:23931 name: epoxy monocarboxylic acids def: "Monocarboxylic acids containing at least one epoxy group." [] is_a: CHEBI:25384 [Term] id: CHEBI:36055 name: furoic acids is_a: CHEBI:25384 is_a: CHEBI:24129 [Term] id: CHEBI:30845 name: 2-furoic acid alt_id: CHEBI:42470 alt_id: CHEBI:1101 alt_id: CHEBI:19583 synonym: "2-carboxyfuran" RELATED [NIST Chemistry WebBook:] synonym: "2-furoic acid" EXACT [IUPAC:] synonym: "alpha-furancarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-furoic acid" RELATED [NIST Chemistry WebBook:] synonym: "furan-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Furancarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-Furoic acid" EXACT [KEGG COMPOUND:] synonym: "Pyromucic acid" RELATED [KEGG COMPOUND:] synonym: "C5H4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:110149 "Beilstein Registry Number" xref: Gmelin:3056 "Gmelin Registry Number" xref: ChemIDplus:88-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:88-14-2 "CAS Registry Number" xref: KEGG COMPOUND:88-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C01546 "KEGG COMPOUND" is_a: CHEBI:36055 relationship: is_conjugate_acid_of CHEBI:16739 [Term] id: CHEBI:30846 name: 3-furoic acid synonym: "3-carboxyfuran" RELATED [ChEBI:] synonym: "3-furancarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-furoic acid" EXACT [IUPAC:] synonym: "furan-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)" RELATED InChI [ChEBI:] xref: Beilstein:108638 "Beilstein Registry Number" xref: ChemIDplus:488-93-7 "CAS Registry Number" xref: NIST Chemistry WebBook:488-93-7 "CAS Registry Number" xref: Gmelin:675135 "Gmelin Registry Number" is_a: CHEBI:36055 relationship: is_conjugate_acid_of CHEBI:30847 [Term] id: CHEBI:47408 name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid is_a: CHEBI:36055 is_a: CHEBI:36683 [Term] id: CHEBI:36096 name: cyclohexanecarboxylic acid alt_id: CHEBI:4012 alt_id: CHEBI:36082 alt_id: CHEBI:23477 synonym: "Cyclohexancarbonsaeure" RELATED [ChEBI:] synonym: "carboxycyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanoic acid" RELATED [ChemIDplus:] synonym: "cyclohexylcarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexylformic acid" RELATED [ChemIDplus:] synonym: "cyclohexylmethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Hexahydrobenzoic acid" RELATED [KEGG COMPOUND:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Gmelin:50010 "Gmelin Registry Number" xref: Beilstein:970529 "Beilstein Registry Number" xref: ChemIDplus:98-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:98-89-5 "CAS Registry Number" xref: KEGG COMPOUND:98-89-5 "CAS Registry Number" xref: KEGG COMPOUND:C09822 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:27804 is_a: CHEBI:25384 [Term] id: CHEBI:1921 name: 4-oxocyclohexanecarboxylic acid synonym: "4-Ketocyclohexanecarboxylic acid" RELATED [ChemIDplus:] synonym: "4-Oxocyclohexanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "4-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)" RELATED InChI [ChEBI:] xref: Beilstein:1635956 "Beilstein Registry Number" xref: ChemIDplus:874-61-3 "CAS Registry Number" xref: KEGG COMPOUND:C03767 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17854 relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:15566 name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid alt_id: CHEBI:10831 alt_id: CHEBI:18516 alt_id: CHEBI:164 synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT [IntEnz:] synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04687 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:15567 name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid alt_id: CHEBI:10832 alt_id: CHEBI:18518 alt_id: CHEBI:167 synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid" EXACT [IntEnz:] synonym: "(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [ChEBI:] synonym: "(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC[C@@H](CC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04670 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36096 [Term] id: CHEBI:26148 name: piperidinemonocarboxylic acids is_a: CHEBI:26151 is_a: CHEBI:25384 [Term] id: CHEBI:30912 name: 1-piperideine-2-carboxylic acid alt_id: CHEBI:23601 alt_id: CHEBI:18886 alt_id: CHEBI:500 alt_id: CHEBI:10539 synonym: "3,4,5,6-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:110800 "Beilstein Registry Number" xref: ChemIDplus:2756-89-0 "CAS Registry Number" xref: KEGG COMPOUND:C01258 "KEGG COMPOUND" xref: KEGG COMPOUND:C04092 "KEGG COMPOUND" is_a: CHEBI:26148 relationship: has_functional_parent CHEBI:17694 relationship: is_conjugate_acid_of CHEBI:16187 [Term] id: CHEBI:17964 name: pipecolic acid alt_id: CHEBI:26142 synonym: "2-piperidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "homoproline" RELATED [ChemIDplus:] synonym: "pipecolinic acid" RELATED [ChemIDplus:] synonym: "piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:112883 "Beilstein Registry Number" xref: ChemIDplus:535-75-1 "CAS Registry Number" xref: Gmelin:68953 "Gmelin Registry Number" xref: Beilstein:81095 "Beilstein Registry Number" xref: ChEBI:C00408 "KEGG COMPOUND" is_a: CHEBI:26148 relationship: is_conjugate_acid_of CHEBI:36110 is_a: CHEBI:26619 [Term] id: CHEBI:41582 name: D-pipecolic acid alt_id: CHEBI:18704 alt_id: CHEBI:41574 synonym: "(2R)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-pipecolic acid" RELATED [ChEBI:] synonym: "(R)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "6-CARBOXYPIPERIDINE" RELATED [MSDchem:] synonym: "C6H11NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1723-00-8 "CAS Registry Number" xref: Beilstein:4291592 "Beilstein Registry Number" xref: Beilstein:81094 "Beilstein Registry Number" xref: MSDchem:CPI "MSDchem" relationship: is_enantiomer_of CHEBI:30913 is_a: CHEBI:17964 relationship: is_conjugate_base_of CHEBI:18703 [Term] id: CHEBI:30913 name: L-pipecolic acid alt_id: CHEBI:18797 alt_id: CHEBI:6284 synonym: "(S)-(-)-pipecolic acid" RELATED [ChemIDplus:] synonym: "(S)-pipecolic acid" RELATED [ChEBI:] synonym: "(S)-piperidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "L-(-)-pipecolic acid" RELATED [ChemIDplus:] synonym: "(2S)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Piperidinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Pipecolic acid" RELATED [KEGG COMPOUND:] synonym: "Pipecolinic acid" RELATED [KEGG COMPOUND:] synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:3105-95-1 "CAS Registry Number" xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number" xref: Beilstein:4291591 "Beilstein Registry Number" xref: Gmelin:648299 "Gmelin Registry Number" xref: Beilstein:81093 "Beilstein Registry Number" xref: KEGG COMPOUND:C00408 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:41582 is_a: CHEBI:17964 relationship: is_conjugate_base_of CHEBI:30633 [Term] id: CHEBI:40797 name: (2S)-1-acetylpiperidine-2-carboxylic acid is_a: CHEBI:48591 is_a: CHEBI:26148 [Term] id: CHEBI:43933 name: (2R,4R)-4-methylpiperidine-2-carboxylic acid is_a: CHEBI:26148 [Term] id: CHEBI:44262 name: 4-aminopiperidine-1-carboxylic acid is_a: CHEBI:26148 is_a: CHEBI:48588 [Term] id: CHEBI:43952 name: piperidine-4-carboxylic acid is_a: CHEBI:26148 [Term] id: CHEBI:23500 name: cyclopropanecarboxylic acid synonym: "carboxycyclopropane" RELATED [ChemIDplus:] synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus:] synonym: "C4H6O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1759-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1759-53-1 "CAS Registry Number" xref: Gmelin:2246 "Gmelin Registry Number" xref: Beilstein:969839 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:36128 is_a: CHEBI:25384 [Term] id: CHEBI:19023 name: 1-amino-2-ethylcyclopropanecarboxylic acid relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:18508 name: (1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid is_a: CHEBI:19023 [Term] id: CHEBI:18509 name: (1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid is_a: CHEBI:19023 [Term] id: CHEBI:18511 name: (1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid is_a: CHEBI:19023 [Term] id: CHEBI:18513 name: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid is_a: CHEBI:19023 [Term] id: CHEBI:18053 name: 1-aminocyclopropanecarboxylic acid alt_id: CHEBI:39590 alt_id: CHEBI:609 alt_id: CHEBI:19027 alt_id: CHEBI:19028 synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [MSDchem:] synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1(CC1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:2076413 "Beilstein Registry Number" xref: ChemIDplus:22059-21-8 "CAS Registry Number" xref: Gmelin:362607 "Gmelin Registry Number" xref: MSDchem:1AC "MSDchem" xref: KEGG COMPOUND:22059-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C01234 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23500 relationship: is_conjugate_acid_of CHEBI:30526 [Term] id: CHEBI:21746 name: 1-malonylaminocyclopropanecarboxylic acid is_a: CHEBI:18053 [Term] id: CHEBI:3680 name: chrysanthemic acid synonym: "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Chrysanthemic acid" EXACT [KEGG COMPOUND:] synonym: "Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "chrysanthemummonocarboxylic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/C1C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:10453-89-1 "CAS Registry Number" xref: KEGG COMPOUND:10453-89-1 "CAS Registry Number" xref: ChemIDplus:2043418 "Beilstein Registry Number" xref: KEGG COMPOUND:C09842 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:39101 name: trans-chrysanthemic acid synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "chrysanthemic acid dl-trans-form" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3196385 "Beilstein Registry Number" xref: ChemIDplus:705-16-8 "CAS Registry Number" is_a: CHEBI:3680 [Term] id: CHEBI:39100 name: (+)-trans-chrysanthemic acid synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(+)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R-trans)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "chrysanthemic acid d-trans-form" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2043419 "Beilstein Registry Number" xref: ChemIDplus:4638-92-0 "CAS Registry Number" xref: Beilstein:4904351 "Beilstein Registry Number" is_a: CHEBI:39101 relationship: is_enantiomer_of CHEBI:39102 [Term] id: CHEBI:39098 name: pyrethrins def: "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers." [] synonym: "pyrethrins" EXACT [ChemIDplus:] xref: ChemIDplus:8003-34-7 "CAS Registry Number" is_a: CHEBI:22917 relationship: has_functional_parent CHEBI:39100 [Term] id: CHEBI:27815 name: pyrethrin I alt_id: CHEBI:8659 alt_id: CHEBI:26411 synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "chrysanthemum monocarboxylic acid pyrethrolone ester" RELATED [ChemIDplus:] synonym: "Pyrethrin I" EXACT [KEGG COMPOUND:] synonym: "C21H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2004306 "Beilstein Registry Number" xref: KEGG COMPOUND:121-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C07594 "KEGG COMPOUND" xref: ChemIDplus:121-21-1 "CAS Registry Number" is_a: CHEBI:39098 relationship: has_functional_parent CHEBI:39111 [Term] id: CHEBI:27474 name: pyrethrin II alt_id: CHEBI:26412 alt_id: CHEBI:8660 synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrethrin II" EXACT [KEGG COMPOUND:] synonym: "C22H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2179753 "Beilstein Registry Number" xref: ChemIDplus:121-29-9 "CAS Registry Number" xref: KEGG COMPOUND:121-29-9 "CAS Registry Number" xref: KEGG COMPOUND:C09894 "KEGG COMPOUND" is_a: CHEBI:39098 relationship: has_functional_parent CHEBI:27815 [Term] id: CHEBI:3706 name: cinerin I synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate" RELATED [ChemIDplus:] synonym: "Cinerin I" EXACT [KEGG COMPOUND:] synonym: "C20H28O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]2[C@@H](\\C=C(/C)C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2158745 "Beilstein Registry Number" xref: ChemIDplus:97-12-1 "CAS Registry Number" xref: KEGG COMPOUND:97-12-1 "CAS Registry Number" xref: KEGG COMPOUND:C09845 "KEGG COMPOUND" is_a: CHEBI:39098 [Term] id: CHEBI:3707 name: cinerin II synonym: "(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "Cinerin II" EXACT [KEGG COMPOUND:] synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:121-20-0 "CAS Registry Number" xref: KEGG COMPOUND:121-20-0 "CAS Registry Number" xref: Beilstein:2178019 "Beilstein Registry Number" xref: KEGG COMPOUND:C09846 "KEGG COMPOUND" is_a: CHEBI:39098 [Term] id: CHEBI:39113 name: jasmolin I synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Jasmolin I" EXACT [ChemIDplus:] synonym: "C21H30O3" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]2[C@@H](\\C=C(/C)C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2162077 "Beilstein Registry Number" xref: ChemIDplus:4466-14-2 "CAS Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:39114 name: jasmolin II synonym: "(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Jasmolin II" EXACT [ChemIDplus:] synonym: "C22H30O5" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]2[C@@H](\\C=C(/C)C(=O)OC)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1172-63-0 "CAS Registry Number" xref: Beilstein:2180906 "Beilstein Registry Number" is_a: CHEBI:39098 [Term] id: CHEBI:39118 name: (+)-trans-allethrin synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "d-trans-allethrin" RELATED [ChemIDplus:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2702992 "Beilstein Registry Number" xref: ChemIDplus:28057-48-9 "CAS Registry Number" is_a: CHEBI:39117 relationship: has_functional_parent CHEBI:39100 [Term] id: CHEBI:39115 name: (+)-trans-(S)-allethrin synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "S-bioallethrin" RELATED [ChemIDplus:] synonym: "trans-(+)-allethrin" RELATED [ChemIDplus:] synonym: "bioallethrin S-cyclopentenyl" RELATED [ChEBI:] synonym: "bioallethrin S-cyclopentenyl isomer" RELATED [ChEBI:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2059862 "Beilstein Registry Number" xref: ChemIDplus:28434-00-6 "CAS Registry Number" is_a: CHEBI:39118 relationship: is_enantiomer_of CHEBI:39121 [Term] id: CHEBI:39119 name: (+)-trans-(R)-allethrin synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214668 "Beilstein Registry Number" is_a: CHEBI:39118 relationship: is_enantiomer_of CHEBI:39122 [Term] id: CHEBI:39405 name: (1R)-trans-phenothrin synonym: "3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "phenothrin [(1R)-trans- isomer]" RELATED [ChEBI:] synonym: "C23H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2337978 "Beilstein Registry Number" is_a: CHEBI:34916 relationship: has_functional_parent CHEBI:39100 [Term] id: CHEBI:39102 name: (-)-trans-chrysanthemic acid synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(-)-trans-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(-)-trans-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "l-trans-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1862973 "Beilstein Registry Number" xref: ChemIDplus:2259-14-5 "CAS Registry Number" xref: Beilstein:4904352 "Beilstein Registry Number" is_a: CHEBI:39101 relationship: is_enantiomer_of CHEBI:39100 [Term] id: CHEBI:39120 name: (-)-trans-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7113139 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39102 is_a: CHEBI:39117 [Term] id: CHEBI:39121 name: (-)-trans-(R)-allethrin synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214672 "Beilstein Registry Number" is_a: CHEBI:39120 relationship: is_enantiomer_of CHEBI:39115 [Term] id: CHEBI:39122 name: (-)-trans-(S)-allethrin synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214673 "Beilstein Registry Number" is_a: CHEBI:39120 relationship: is_enantiomer_of CHEBI:39119 [Term] id: CHEBI:39117 name: trans-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 relationship: has_functional_parent CHEBI:39101 [Term] id: CHEBI:39103 name: cis-chrysanthemic acid synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "chrysanthemic acid dl-cis-form" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:2935-23-1 "CAS Registry Number" xref: Beilstein:3196386 "Beilstein Registry Number" is_a: CHEBI:3680 [Term] id: CHEBI:39104 name: (+)-cis-chrysanthemic acid synonym: "(+)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(+)-cis-chrysanthemumic acid" RELATED [ChemIDplus:] synonym: "(1R)-cis-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,3S)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "(1R-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-(+)-chrysanthemic acid" RELATED [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2043420 "Beilstein Registry Number" xref: ChemIDplus:26771-11-9 "CAS Registry Number" xref: Beilstein:4662487 "Beilstein Registry Number" is_a: CHEBI:39103 relationship: is_enantiomer_of CHEBI:39105 [Term] id: CHEBI:39135 name: (+)-cis-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7113138 "Beilstein Registry Number" is_a: CHEBI:39134 relationship: has_functional_parent CHEBI:39104 [Term] id: CHEBI:39136 name: (+)-cis-(S)-allethrin synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2059863 "Beilstein Registry Number" is_a: CHEBI:39135 relationship: is_enantiomer_of CHEBI:39140 [Term] id: CHEBI:39137 name: (+)-cis-(R)-allethrin synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214669 "Beilstein Registry Number" is_a: CHEBI:39135 relationship: is_enantiomer_of CHEBI:39139 [Term] id: CHEBI:39105 name: (-)-cis-chrysanthemic acid synonym: "(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(1S-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "(-)-cis-Chrysanthemumsaeure" RELATED [ChEBI:] synonym: "(-)-cis-chrysanthemic acid" EXACT [ChemIDplus:] synonym: "C10H16O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@H](C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2326292 "Beilstein Registry Number" xref: ChemIDplus:26771-06-2 "CAS Registry Number" is_a: CHEBI:39103 relationship: is_enantiomer_of CHEBI:39104 [Term] id: CHEBI:39138 name: (-)-cis-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:39134 relationship: has_functional_parent CHEBI:39105 [Term] id: CHEBI:39139 name: (-)-cis-(S)-allethrin synonym: "(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214671 "Beilstein Registry Number" is_a: CHEBI:39138 relationship: is_enantiomer_of CHEBI:39137 [Term] id: CHEBI:39140 name: (-)-cis-(R)-allethrin synonym: "(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3214670 "Beilstein Registry Number" is_a: CHEBI:39138 relationship: is_enantiomer_of CHEBI:39136 [Term] id: CHEBI:39392 name: kadethrin synonym: "(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1R,cis-RU 15525" RELATED [ChemIDplus:] synonym: "RU 15525" RELATED [ChemIDplus:] synonym: "C23H24O4S" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@H](\\C=C2/CCSC2=O)[C@@H]1C(=O)OCc3coc(Cc4ccccc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1605066 "Beilstein Registry Number" xref: ChemIDplus:58769-20-3 "CAS Registry Number" is_a: CHEBI:39116 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:39105 is_a: CHEBI:24129 is_a: CHEBI:48224 [Term] id: CHEBI:3093 name: bifenthrin synonym: "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:39103 is_a: CHEBI:39116 is_a: CHEBI:39259 [Term] id: CHEBI:34572 name: allethrin synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus:] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate" RELATED [ChemIDplus:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" RELATED [NIST Chemistry WebBook:] synonym: "Allethrin" EXACT [KEGG COMPOUND:] synonym: "Bioallethrin" RELATED [KEGG COMPOUND:] synonym: "C19H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/C1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" RELATED InChI [ChEBI:] xref: Beilstein:2294836 "Beilstein Registry Number" xref: ChemIDplus:584-79-2 "CAS Registry Number" xref: KEGG COMPOUND:584-79-2 "CAS Registry Number" xref: NIST Chemistry WebBook:584-79-2 "CAS Registry Number" xref: KEGG COMPOUND:C14337 "KEGG COMPOUND" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 [Term] id: CHEBI:39134 name: cis-allethrin synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC:] synonym: "C19H26O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:34572 [Term] id: CHEBI:8811 name: resmethrin synonym: "(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "Resmethrin" EXACT [KEGG COMPOUND:] synonym: "C22H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/C1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:10453-86-8 "CAS Registry Number" xref: KEGG COMPOUND:10453-86-8 "CAS Registry Number" xref: Beilstein:1351757 "Beilstein Registry Number" xref: KEGG COMPOUND:C10991 "KEGG COMPOUND" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:33286 is_a: CHEBI:24129 [Term] id: CHEBI:39280 name: bioresmethrin synonym: "(+)-trans-Resmethrin" RELATED [ChemIDplus:] synonym: "(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1R-trans-Resemethrin" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate" RELATED [ChemIDplus:] synonym: "Biobenzyfuroline" RELATED [ChemIDplus:] synonym: "C22H26O3" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C/[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:28434-01-7 "CAS Registry Number" is_a: CHEBI:8811 is_a: CHEBI:39116 is_a: CHEBI:24129 [Term] id: CHEBI:31450 name: cyphenothrin synonym: "Cyphenothrin" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "d.d-T-Cyphenothrin" RELATED [KEGG DRUG:] synonym: "C24H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\C1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2904235 "Beilstein Registry Number" xref: ChemIDplus:39515-40-7 "CAS Registry Number" xref: KEGG COMPOUND:39515-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C12962 "KEGG COMPOUND" xref: KEGG DRUG:D01511 "KEGG DRUG" relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:39116 is_a: CHEBI:33286 [Term] id: CHEBI:39341 name: (1R)-trans-cyphenothrin synonym: "cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "cyphenothrin [(1R)-trans- isomers]" RELATED [ChEBI:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@@H]1[C@@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2709106 "Beilstein Registry Number" is_a: CHEBI:31450 [Term] id: CHEBI:39342 name: (1R)-trans-(alphaR)-cyphenothrin synonym: "(R)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:39341 [Term] id: CHEBI:39343 name: (1R)-trans-(alphaS)-cyphenothrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [ChEBI:] synonym: "C24H25NO3" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3039535 "Beilstein Registry Number" is_a: CHEBI:39341 [Term] id: CHEBI:39389 name: imiprothrin alt_id: CHEBI:31693 alt_id: CHEBI:39371 def: "Mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers." [] synonym: "Imiprothrin" EXACT [KEGG DRUG:] synonym: "(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H22N2O4" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C/C1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3" RELATED InChI [ChEBI:] xref: KEGG DRUG:D01889 "KEGG DRUG" xref: ChemIDplus:72963-72-5 "CAS Registry Number" is_a: CHEBI:38261 is_a: CHEBI:22339 is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 [Term] id: CHEBI:39391 name: prallethrin synonym: "2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "d,d-T80-Prallethrin" RELATED [ChemIDplus:] synonym: "C19H24O3" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C/C1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:23031-36-9 "CAS Registry Number" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:33286 [Term] id: CHEBI:39404 name: (EZ)-(1R)-empenthrin synonym: "1-ethynyl-2-methylpent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26O2" RELATED FORMULA [ChEBI:] synonym: "CCC=C(C)C(OC(=O)[C@@H]1C(\\C=C(/C)C)C1(C)C)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/t14?,15?,16-/m0/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:3680 is_a: CHEBI:39116 [Term] id: CHEBI:34916 name: phenothrin synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenothrin" EXACT [KEGG COMPOUND:] synonym: "Sumithrin" RELATED [KEGG COMPOUND:] synonym: "C23H26O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C/C1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2160930 "Beilstein Registry Number" xref: ChemIDplus:26002-80-2 "CAS Registry Number" xref: KEGG COMPOUND:26002-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C14387 "KEGG COMPOUND" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:3680 [Term] id: CHEBI:39286 name: 2,2-dichloro-1-phenylcyclopropanecarboxylic acid synonym: "2,2-dichloro-1-phenylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1(CC1(Cl)Cl)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:2265747 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:36683 [Term] id: CHEBI:39283 name: cycloprothrin synonym: "(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H21Cl2NO4" RELATED FORMULA [ChemIDplus:] synonym: "ClC1(Cl)CC1(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2" RELATED InChI [ChEBI:] xref: ChemIDplus:63935-38-6 "CAS Registry Number" xref: Beilstein:8356932 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39286 is_a: CHEBI:39116 is_a: CHEBI:33286 [Term] id: CHEBI:39308 name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid synonym: "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Cl2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(\\C=C(\\Cl)Cl)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2046523 "Beilstein Registry Number" xref: ChemIDplus:55701-05-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 is_a: CHEBI:36683 [Term] id: CHEBI:4034 name: cyfluthrin synonym: "(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "Cyfluthrin" EXACT [KEGG COMPOUND:] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18Cl2FNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(\\Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2788149 "Beilstein Registry Number" xref: ChemIDplus:68359-37-5 "CAS Registry Number" xref: KEGG COMPOUND:68359-37-5 "CAS Registry Number" xref: KEGG COMPOUND:C10982 "KEGG COMPOUND" is_a: CHEBI:39116 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:39308 [Term] id: CHEBI:39314 name: beta-cyfluthrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39309 and CHEBI:39313 in ratio 1:2 with the enantiomeric pair CHEBI:39310 and CHEBI:39312." [] synonym: "C22H18Cl2FNO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4034 [Term] id: CHEBI:4042 name: cypermethrin synonym: "alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "Cypermethrin" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H19Cl2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(/Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:52315-07-8 "CAS Registry Number" xref: KEGG COMPOUND:52315-07-8 "CAS Registry Number" xref: KEGG COMPOUND:C10984 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39308 is_a: CHEBI:39116 is_a: CHEBI:39259 is_a: CHEBI:33286 [Term] id: CHEBI:39331 name: alpha-cypermethrin def: "Racemate comprising CHEBI:39335 and CHEBI:39336." [] synonym: "(+-)-Alphamethrin" RELATED [ChemIDplus:] synonym: "Alphacypermethrin" RELATED [ChemIDplus:] synonym: "alpha-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:67375-30-8 "CAS Registry Number" is_a: CHEBI:4042 is_a: CHEBI:39116 is_a: CHEBI:39259 is_a: CHEBI:33286 [Term] id: CHEBI:39332 name: beta-cypermethrin def: "Reaction mixture comprising the enantiomeric pair CHEBI:39335 and CHEBI:39336 in ratio approximately 2:3 with the enantiomeric pair CHEBI:39337 and CHEBI:39338." [] synonym: "beta-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:65731-84-2 "CAS Registry Number" is_a: CHEBI:4042 is_a: CHEBI:39116 [Term] id: CHEBI:39333 name: theta-cypermethrin def: "1:1 mixture of the two enantiomers CHEBI:39337 and CHEBI:39338." [] synonym: "theta-Cypermethrin" EXACT [ChemIDplus:] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:71697-59-1 "CAS Registry Number" is_a: CHEBI:4042 is_a: CHEBI:39116 [Term] id: CHEBI:39334 name: zeta-cypermethrin def: "Mixture of the stereoisomers CHEBI:39336, CHEBI:39338, CHEBI:39339 and CHEBI:39340, where the ratio of the CHEBI:39336-CHEBI:39338 isomeric pair to the CHEBI:39338-CHEBI:39340 isomeric pair lies in the range 45:55 to 55:45 respectively." [] synonym: "C22H19Cl2NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:4042 is_a: CHEBI:39116 [Term] id: CHEBI:34911 name: permethrin synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester" RELATED [ChemIDplus:] synonym: "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Permethrin" EXACT [KEGG COMPOUND:] synonym: "C21H20Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(/Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:52645-53-1 "CAS Registry Number" xref: KEGG COMPOUND:52645-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C14388 "KEGG COMPOUND" is_a: CHEBI:39116 is_a: CHEBI:39259 relationship: has_functional_parent CHEBI:39308 is_a: CHEBI:33286 is_a: CHEBI:38956 [Term] id: CHEBI:32253 name: transfluthrin synonym: "(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Transfluthrin" EXACT [KEGG COMPOUND:] synonym: "C15H12Cl2F4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H](\\C=C(/Cl)Cl)[C@H]1C(=O)OCc2c(F)c(F)cc(F)c2F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:118712-89-3 "CAS Registry Number" xref: KEGG COMPOUND:118712-89-3 "CAS Registry Number" xref: Beilstein:8349003 "Beilstein Registry Number" xref: KEGG COMPOUND:C13410 "KEGG COMPOUND" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:39308 [Term] id: CHEBI:39319 name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid synonym: "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:4035 name: cyhalothrin synonym: "3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "Cyhalothrin" EXACT [KEGG COMPOUND:] synonym: "cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-" RELATED InChI [ChEBI:] xref: ChemIDplus:68085-85-8 "CAS Registry Number" xref: KEGG COMPOUND:68085-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C10983 "KEGG COMPOUND" is_a: CHEBI:39116 is_a: CHEBI:39259 relationship: has_functional_parent CHEBI:39319 is_a: CHEBI:33286 [Term] id: CHEBI:39323 name: gamma-cyhalothrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:9809008 "Beilstein Registry Number" is_a: CHEBI:4035 is_a: CHEBI:39116 relationship: is_part_of CHEBI:39325 [Term] id: CHEBI:39325 name: lambda-cyhalothrin def: "Reaction product comprising equal quantities of CHEBI:39323 and CHEBI:39327." [] synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:] xref: Beilstein:8397728 "Beilstein Registry Number" is_a: CHEBI:4035 is_a: CHEBI:39116 [Term] id: CHEBI:9430 name: tefluthrin synonym: "2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3RS)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Tefluthrin" EXACT [KEGG COMPOUND:] synonym: "C17H14ClF7O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(F)c(F)c(COC(=O)[C@@H]2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/t8u,10-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:79538-32-2 "CAS Registry Number" xref: KEGG COMPOUND:79538-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C10992 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39319 is_a: CHEBI:39116 is_a: CHEBI:33286 is_a: CHEBI:38804 is_a: CHEBI:25705 [Term] id: CHEBI:39344 name: cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid synonym: "rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" RELATED [ChemIDplus:] synonym: "C8H10Br2O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](\\C=C(\\Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:63597-73-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:4388 name: deltamethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deltamethrin" EXACT [KEGG COMPOUND:] synonym: "C22H19Br2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H](\\C=C(\\Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:52918-63-5 "CAS Registry Number" xref: KEGG COMPOUND:52918-63-5 "CAS Registry Number" xref: Beilstein:6746312 "Beilstein Registry Number" xref: KEGG COMPOUND:C10985 "KEGG COMPOUND" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:39344 is_a: CHEBI:33286 [Term] id: CHEBI:39355 name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid synonym: "2,2,3,3-tetramethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(O)=O)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:15641-58-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:39353 name: fenpropathrin synonym: "(+-)-fenpropathrin" RELATED [ChemIDplus:] synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus:] synonym: "Meothrin" RELATED [ChemIDplus:] synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H23NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2673776 "Beilstein Registry Number" xref: ChemIDplus:39515-41-8 "CAS Registry Number" is_a: CHEBI:39116 is_a: CHEBI:39259 is_a: CHEBI:33286 relationship: has_functional_parent CHEBI:39355 [Term] id: CHEBI:39401 name: (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid synonym: "(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10Br4O2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:6314309 "Beilstein Registry Number" is_a: CHEBI:37141 relationship: has_functional_parent CHEBI:23500 [Term] id: CHEBI:39400 name: tralomethrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate" RELATED [ChemIDplus:] synonym: "C22H19Br4NO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:66841-25-6 "CAS Registry Number" is_a: CHEBI:39116 relationship: has_functional_parent CHEBI:39401 [Term] id: CHEBI:19098 name: 1-pyrrolinecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:23763 [Term] id: CHEBI:16352 name: 4-hydroxy-1-pyrroline-2-carboxylic acid alt_id: CHEBI:11296 alt_id: CHEBI:684 alt_id: CHEBI:19094 synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-1-pyrroline-2-carboxylic acid" EXACT [IntEnz:] synonym: "1-Pyrroline-4-hydroxy-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CN=C(C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:471742 "Beilstein Registry Number" xref: KEGG COMPOUND:C04282 "KEGG COMPOUND" is_a: CHEBI:19098 [Term] id: CHEBI:1372 name: 1-pyrroline-5-carboxylic acid synonym: "3,4-Dihydro-2H-Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:111941 "Beilstein Registry Number" xref: ChemIDplus:2906-39-0 "CAS Registry Number" xref: KEGG COMPOUND:C04322 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15893 is_a: CHEBI:19098 [Term] id: CHEBI:371 name: (S)-1-pyrroline-5-carboxylic acid synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "L-1-Pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:9254517 "Beilstein Registry Number" xref: KEGG COMPOUND:C03912 "KEGG COMPOUND" is_a: CHEBI:1372 relationship: is_conjugate_acid_of CHEBI:17388 relationship: is_enantiomer_of CHEBI:36750 [Term] id: CHEBI:6151 name: (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid synonym: "(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-L-1-pyrroline-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "L-1-Pyrroline-3-hydroxy-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(C[C@@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:3947 "Beilstein Registry Number" xref: KEGG COMPOUND:C04281 "KEGG COMPOUND" is_a: CHEBI:27391 relationship: is_enantiomer_of CHEBI:37005 relationship: has_functional_parent CHEBI:371 [Term] id: CHEBI:36750 name: (R)-1-pyrroline-5-carboxylic acid synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:8760341 "Beilstein Registry Number" is_a: CHEBI:1372 relationship: is_enantiomer_of CHEBI:371 [Term] id: CHEBI:36761 name: 1-pyrroline-2-carboxylic acid alt_id: CHEBI:683 alt_id: CHEBI:10540 synonym: "1-Pyrroline-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "1-Pyrroline-2-carboxylic acid" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "delta1-Pyrroline 2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:108538 "Beilstein Registry Number" xref: ChemIDplus:2139-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C03564 "KEGG COMPOUND" xref: KEGG COMPOUND:C04027 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17425 is_a: CHEBI:19098 [Term] id: CHEBI:27391 name: 1-pyrroline-3-hydroxy-5-carboxylic acid alt_id: CHEBI:21186 synonym: "4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "OC1CC(N=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:121071 "Beilstein Registry Number" xref: ChEBI:C04281 "KEGG COMPOUND" is_a: CHEBI:19098 [Term] id: CHEBI:37005 name: (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid synonym: "(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C[C@H](O)C=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:27391 relationship: is_enantiomer_of CHEBI:6151 [Term] id: CHEBI:26454 name: pyrrolecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:26455 [Term] id: CHEBI:36751 name: pyrrole-2-carboxylic acid alt_id: CHEBI:8684 alt_id: CHEBI:26453 synonym: "1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolecarboxylic acid" RELATED [ChemIDplus:] synonym: "PCA" RELATED [NIST Chemistry WebBook:] synonym: "pyrrole-2-carboxylic acid" EXACT [NIST Chemistry WebBook:] synonym: "Pyrrole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1ccc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:101562 "Gmelin Registry Number" xref: ChemIDplus:634-97-9 "CAS Registry Number" xref: NIST Chemistry WebBook:634-97-9 "CAS Registry Number" xref: Beilstein:80825 "Beilstein Registry Number" xref: KEGG COMPOUND:C05942 "KEGG COMPOUND" is_a: CHEBI:26454 relationship: is_conjugate_acid_of CHEBI:27660 [Term] id: CHEBI:15956 name: biotin alt_id: CHEBI:13905 alt_id: CHEBI:22882 alt_id: CHEBI:3108 alt_id: CHEBI:41236 alt_id: CHEBI:22884 synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-biotin" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B7" RELATED [NIST Chemistry WebBook:] synonym: "biotin" EXACT [IntEnz:] synonym: "Biotin" EXACT [KEGG COMPOUND:] synonym: "Coenzyme R" RELATED [KEGG COMPOUND:] synonym: "D-Biotin" RELATED [KEGG COMPOUND:] synonym: "Vitamin H" RELATED [KEGG COMPOUND:] synonym: "BIOTIN" EXACT [MSDchem:] synonym: "C10H16N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/f/h11-13H" RELATED InChI [ChEBI:] xref: Gmelin:1918703 "Gmelin Registry Number" xref: ChemIDplus:58-85-5 "CAS Registry Number" xref: NIST Chemistry WebBook:58-85-5 "CAS Registry Number" xref: Beilstein:86838 "Beilstein Registry Number" xref: COMe:MOL000144 "COMe" xref: KEGG COMPOUND:58-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C00120 "KEGG COMPOUND" xref: MSDchem:BTN "MSDchem" is_a: CHEBI:25384 is_a: CHEBI:47857 is_a: CHEBI:38295 is_a: CHEBI:38297 is_a: CHEBI:26348 is_a: CHEBI:27314 [Term] id: CHEBI:16615 name: biotin amide alt_id: CHEBI:13906 alt_id: CHEBI:22883 alt_id: CHEBI:3109 synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "biotinamide" RELATED [ChemIDplus:] synonym: "biotin amide" EXACT [IntEnz:] synonym: "Biotin amide" EXACT [KEGG COMPOUND:] synonym: "C10H17N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1/f/h12-13H,11H2" RELATED InChI [ChEBI:] xref: Beilstein:86836 "Beilstein Registry Number" xref: ChemIDplus:6929-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C01893 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15956 is_a: CHEBI:29347 [Term] id: CHEBI:31597 name: biphenyl-4-ylacetic acid synonym: "4-biphenylacetic acid" RELATED [ChemIDplus:] synonym: "4-biphenylylacetic acid" RELATED [ChemIDplus:] synonym: "4-carboxymethylbiphenyl" RELATED [ChemIDplus:] synonym: "p-biphenylylacetic acid" RELATED [ChemIDplus:] synonym: "Dolinac" RELATED [ChemIDplus:] synonym: "Felbinac" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)Cc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:1211592 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5728-52-9 "CAS Registry Number" xref: KEGG DRUG:D01675 "KEGG DRUG" is_a: CHEBI:22888 is_a: CHEBI:25384 [Term] id: CHEBI:38305 name: gibberellin monocarboxylic acids is_a: CHEBI:25384 [Term] id: CHEBI:38307 name: imidazolyl carboxylic acids is_a: CHEBI:25384 is_a: CHEBI:24780 [Term] id: CHEBI:16974 name: imidazol-4-ylacetic acid alt_id: CHEBI:14435 alt_id: CHEBI:24777 alt_id: CHEBI:12017 alt_id: CHEBI:5875 alt_id: CHEBI:24776 synonym: "1H-imidazol-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-acetic acid" RELATED [ChemIDplus:] synonym: "4(5)-Imidazoleacetate" RELATED [ChemIDplus:] synonym: "imidazol-4-ylacetic acid" EXACT [IntEnz:] synonym: "4-Imidazoleacetate" RELATED [KEGG COMPOUND:] synonym: "Imidazole-4-acetate" RELATED [KEGG COMPOUND:] synonym: "Imidazoleacetic acid" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CNC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:645-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C02835 "KEGG COMPOUND" is_a: CHEBI:38307 [Term] id: CHEBI:28380 name: 1-methylimidazol-4-ylacetic acid alt_id: CHEBI:645 alt_id: CHEBI:20134 alt_id: CHEBI:19064 is_a: CHEBI:38307 [Term] id: CHEBI:27248 name: urocanic acid synonym: "3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-imidazol-4-ylacrylic acid" RELATED [ChemIDplus:] synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1c[nH]cn1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:104-98-3 "CAS Registry Number" xref: Beilstein:8128219 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:27247 is_a: CHEBI:38307 [Term] id: CHEBI:30818 name: cis-urocanic acid synonym: "(2Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-imidazole-4-acrylic acid" RELATED [ChemIDplus:] synonym: "cis-urocanic acid" EXACT [ChemIDplus:] synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:7699-35-6 "CAS Registry Number" xref: Beilstein:81404 "Beilstein Registry Number" is_a: CHEBI:27248 relationship: is_conjugate_acid_of CHEBI:30819 [Term] id: CHEBI:30817 name: trans-urocanic acid alt_id: CHEBI:9899 alt_id: CHEBI:46392 synonym: "(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(1H-imidazol-4-yl)-2-propenoic acid" RELATED [ChemIDplus:] synonym: "trans-urocanic acid" EXACT [ChemIDplus:] synonym: "Urocanic acid" RELATED [KEGG COMPOUND:] synonym: "(2E)-3-(1H-imidazol-4-yl)acrylic acid" RELATED [MSDchem:] synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C\\c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:3465-72-3 "CAS Registry Number" xref: Beilstein:81403 "Beilstein Registry Number" xref: Beilstein:81405 "Beilstein Registry Number" xref: KEGG COMPOUND:104-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C00785 "KEGG COMPOUND" xref: MSDchem:URO "MSDchem" is_a: CHEBI:27248 relationship: is_conjugate_acid_of CHEBI:17771 [Term] id: CHEBI:38306 name: imidazole-4-carboxylic acids is_a: CHEBI:38307 [Term] id: CHEBI:28280 name: 5-aminoimidazole-4-carboxylic acid alt_id: CHEBI:20545 alt_id: CHEBI:2029 is_a: CHEBI:38306 is_a: CHEBI:22512 [Term] id: CHEBI:27580 name: 5-ureidoimidazole-4-carboxylic acid alt_id: CHEBI:20631 alt_id: CHEBI:2126 is_a: CHEBI:38306 is_a: CHEBI:47857 [Term] id: CHEBI:38328 name: oxazolinecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:38327 [Term] id: CHEBI:38336 name: dithiolanecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:39192 [Term] id: CHEBI:38610 name: indolecarboxylic acids is_a: CHEBI:24828 is_a: CHEBI:25384 [Term] id: CHEBI:28365 name: 2,3-dihydro-5,6-dihydroxyindole-2-carboxylic acid alt_id: CHEBI:1032 alt_id: CHEBI:19490 is_a: CHEBI:23781 is_a: CHEBI:38610 [Term] id: CHEBI:41511 name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid is_a: CHEBI:38785 is_a: CHEBI:29347 is_a: CHEBI:38610 [Term] id: CHEBI:45094 name: 3-cyclohexyl-1-[2-(methyl\{[(3R)-1-methylpiperidin-3-yl]methyl\}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid is_a: CHEBI:38610 is_a: CHEBI:26151 [Term] id: CHEBI:38667 name: purinemonocarboxylic acids is_a: CHEBI:25384 [Term] id: CHEBI:30881 name: xanthine-8-carboxylic acid alt_id: CHEBI:27319 alt_id: CHEBI:10060 synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NC2=C(N1)C(=O)NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03314 "KEGG COMPOUND" is_a: CHEBI:38667 relationship: has_functional_parent CHEBI:15318 relationship: is_conjugate_acid_of CHEBI:16806 [Term] id: CHEBI:38662 name: carbazic acid synonym: "alpha-azaglycine" RELATED [ChemIDplus:] synonym: "carbazic acid" EXACT [ChemIDplus:] synonym: "hydrazinecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N2O2" RELATED FORMULA [ChEBI:] synonym: "NNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:130427 "Gmelin Registry Number" xref: Beilstein:1699883 "Beilstein Registry Number" xref: ChemIDplus:471-31-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:15571 is_a: CHEBI:25384 [Term] id: CHEBI:38660 name: bifenazate synonym: "2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester" RELATED [ChemIDplus:] synonym: "isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate" RELATED [IUPAC:] synonym: "propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H20N2O3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1NNC(=O)OC(C)C)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:149877-41-8 "CAS Registry Number" xref: Beilstein:9632665 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:17097 is_a: CHEBI:22153 relationship: has_functional_parent CHEBI:38662 [Term] id: CHEBI:26512 name: quinolinemonocarboxylic acids is_a: CHEBI:26513 is_a: CHEBI:25384 [Term] id: CHEBI:18386 name: quinaldic acid alt_id: CHEBI:14999 alt_id: CHEBI:19776 alt_id: CHEBI:26488 alt_id: CHEBI:45416 alt_id: CHEBI:1276 synonym: "quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "quinaldic acid" EXACT [IntEnz:] synonym: "2-quinolinecarboxylic acid" RELATED [ChEBI:] synonym: "quinoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "2-Quinolinecarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Quinaldate" RELATED [KEGG COMPOUND:] synonym: "Quinaldic acid" EXACT [KEGG COMPOUND:] synonym: "Quinaldinic acid" RELATED [KEGG COMPOUND:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NC2=C(C=CC=C2)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:93-10-7 "CAS Registry Number" xref: KEGG COMPOUND:C06325 "KEGG COMPOUND" is_a: CHEBI:26512 relationship: is_conjugate_acid_of CHEBI:19775 [Term] id: CHEBI:18344 name: kynurenic acid alt_id: CHEBI:20378 alt_id: CHEBI:14495 alt_id: CHEBI:1841 synonym: "4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-quinolinecarboxylic acid" RELATED [ChEBI:] synonym: "kynurenic acid" EXACT [IntEnz:] synonym: "4-Hydroxy-2-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Kynurenate" RELATED [KEGG COMPOUND:] synonym: "Kynurenic acid" EXACT [KEGG COMPOUND:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=NC2=C(C=CC=C2)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:492-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C01717 "KEGG COMPOUND" is_a: CHEBI:38774 is_a: CHEBI:26512 [Term] id: CHEBI:18311 name: quinoline-4-carboxylic acid alt_id: CHEBI:15008 alt_id: CHEBI:26511 alt_id: CHEBI:1930 synonym: "quinoline-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "quinoline-4-carboxylate" RELATED [IntEnz:] synonym: "quinoline-4-carboxylic acid" EXACT [ChEBI:] synonym: "4-Quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Cinchonic acid" RELATED [KEGG COMPOUND:] synonym: "Quinoline-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC=NC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:486-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C06414 "KEGG COMPOUND" is_a: CHEBI:26512 [Term] id: CHEBI:26510 name: quinoline-4-carboxylate is_a: CHEBI:18311 [Term] id: CHEBI:35720 name: enrofloxacin synonym: "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Baytril" RELATED [ChemIDplus:] synonym: "Enrofloxacin" EXACT [ChemIDplus:] synonym: "C19H22FN3O3" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:93106-60-6 "CAS Registry Number" is_a: CHEBI:33282 is_a: CHEBI:35610 is_a: CHEBI:26512 is_a: CHEBI:23765 is_a: CHEBI:37143 is_a: CHEBI:46845 is_a: CHEBI:46848 [Term] id: CHEBI:9212 name: sparfloxacin synonym: "5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Sparfloxacin" EXACT [KEGG COMPOUND:] synonym: "cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C19H22F2N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CN(C[C@@H](C)N1)C2=C(F)C3=C(C(N)=C2F)C(=O)C(=CN3C4CC4)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+" RELATED InChI [ChEBI:] xref: ChemIDplus:110871-86-8 "CAS Registry Number" xref: KEGG COMPOUND:110871-86-8 "CAS Registry Number" xref: ChemIDplus:3658018 "Beilstein Registry Number" xref: KEGG COMPOUND:C07662 "KEGG COMPOUND" is_a: CHEBI:23765 is_a: CHEBI:26512 is_a: CHEBI:37143 is_a: CHEBI:46848 [Term] id: CHEBI:41638 name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid is_a: CHEBI:46848 is_a: CHEBI:23765 is_a: CHEBI:36709 is_a: CHEBI:37143 is_a: CHEBI:26512 [Term] id: CHEBI:38795 name: pteroic acids is_a: CHEBI:25384 is_a: CHEBI:26375 [Term] id: CHEBI:38794 name: pteroic acid alt_id: CHEBI:26378 synonym: "Pteroic acid" EXACT [ChemIDplus:] synonym: "Pteroinsaeure" RELATED [ChEBI:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:119-24-4 "CAS Registry Number" is_a: CHEBI:38795 relationship: is_conjugate_acid_of CHEBI:38793 [Term] id: CHEBI:4581 name: 7,8-dihydropteroic acid synonym: "4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "Dihydropteroate" RELATED [KEGG COMPOUND:] synonym: "C14H14N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/f/h17,20,22H,15H2" RELATED InChI [ChEBI:] xref: Beilstein:1226443 "Beilstein Registry Number" xref: ChemIDplus:2134-76-1 "CAS Registry Number" xref: KEGG COMPOUND:C00921 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17839 relationship: has_functional_parent CHEBI:38794 [Term] id: CHEBI:27623 name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoic acid alt_id: CHEBI:8628 alt_id: CHEBI:45142 synonym: "4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" RELATED [ChemIDplus:] synonym: "Pteroic acid" RELATED [KEGG COMPOUND:] synonym: "PTEROIC ACID" RELATED [MSDchem:] synonym: "C14H12N6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h21-22H,15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:119-24-4 "CAS Registry Number" xref: Beilstein:568723 "Beilstein Registry Number" xref: KEGG COMPOUND:119-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C07582 "KEGG COMPOUND" xref: MSDchem:PT1 "MSDchem" relationship: is_conjugate_base_of CHEBI:40856 relationship: is_conjugate_acid_of CHEBI:26376 is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:37055 relationship: is_tautomer_of CHEBI:37066 relationship: has_functional_parent CHEBI:18265 [Term] id: CHEBI:37055 name: 4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid synonym: "4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid" RELATED [JCBN:] synonym: "4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pteroic acid" RELATED [JCBN:] synonym: "NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h20,22H,15H2" RELATED InChI [ChEBI:] xref: Beilstein:325845 "Beilstein Registry Number" is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:27623 relationship: is_tautomer_of CHEBI:37066 relationship: has_functional_parent CHEBI:44992 relationship: is_conjugate_acid_of CHEBI:37078 [Term] id: CHEBI:37066 name: 4-\{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid synonym: "4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(=O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h19,22H,15H2" RELATED InChI [ChEBI:] xref: Beilstein:9723949 "Beilstein Registry Number" is_a: CHEBI:38794 relationship: is_tautomer_of CHEBI:27623 relationship: is_tautomer_of CHEBI:37055 [Term] id: CHEBI:27470 name: folic acid alt_id: CHEBI:42610 alt_id: CHEBI:5140 alt_id: CHEBI:24075 synonym: "Folsaeure" RELATED [ChEBI:] synonym: "PGA" RELATED [NIST Chemistry WebBook:] synonym: "PteGlu" RELATED [NIST Chemistry WebBook:] synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus:] synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus:] synonym: "vitamin Bc" RELATED [ChemIDplus:] synonym: "vitamin M" RELATED [ChemIDplus:] synonym: "FOLIC ACID" EXACT [MSDchem:] synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [MSDchem:] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI:] synonym: "Folate" RELATED [KEGG COMPOUND:] synonym: "Folic acid" EXACT [KEGG COMPOUND:] synonym: "Pteroylglutamic acid" RELATED [KEGG COMPOUND:] synonym: "C19H19N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24,26-27,31H,20H2" RELATED InChI [ChEBI:] xref: Beilstein:100781 "Beilstein Registry Number" xref: ChemIDplus:59-30-3 "CAS Registry Number" xref: MSDchem:FOL "MSDchem" xref: KEGG COMPOUND:59-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C00504 "KEGG COMPOUND" xref: NIST Chemistry WebBook:59-30-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:38794 is_a: CHEBI:37445 [Term] id: CHEBI:22526 name: 4-aminofolic acid synonym: "4-amino-PGA" RELATED [ChemIDplus:] synonym: "4-aminofolic acid" EXACT [ChemIDplus:] synonym: "4-aminopteroylglutamic acid" RELATED [ChemIDplus:] synonym: "N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" RELATED [ChemIDplus:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "aminopterin" RELATED [ChemIDplus:] synonym: "C19H20N8O5" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1/f/h25,28,31H,20-21H2" RELATED InChI [ChEBI:] xref: ChemIDplus:54-62-6 "CAS Registry Number" xref: Beilstein:69045 "Beilstein Registry Number" is_a: CHEBI:23924 is_a: CHEBI:25435 relationship: has_functional_parent CHEBI:27470 [Term] id: CHEBI:23152 name: chlorophenoxyacetic acids is_a: CHEBI:25384 relationship: has_functional_parent CHEBI:8075 [Term] id: CHEBI:28854 name: (2,4-dichlorophenoxy)acetic acid alt_id: CHEBI:910 alt_id: CHEBI:48791 synonym: "(2,4-Dichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "Hedonal" RELATED [NIST Chemistry WebBook:] synonym: "Trinoxol" RELATED [NIST Chemistry WebBook:] synonym: "2,4-D" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "2,4-Dichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H6Cl2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1214242 "Beilstein Registry Number" xref: Gmelin:51306 "Gmelin Registry Number" xref: ChemIDplus:94-75-7 "CAS Registry Number" xref: NIST Chemistry WebBook:94-75-7 "CAS Registry Number" xref: KEGG COMPOUND:94-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C03664 "KEGG COMPOUND" xref: MSDchem:CFA "MSDchem" is_a: CHEBI:23152 is_a: CHEBI:26841 relationship: is_conjugate_acid_of CHEBI:19351 is_a: CHEBI:23582 [Term] id: CHEBI:27903 name: (2,4,5-trichlorophenoxy)acetic acid alt_id: CHEBI:897 synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" RELATED [ChEBI:] synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5-T" RELATED [ChemIDplus:] synonym: "2,4,5-Trichlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "Esteron 245" RELATED [NIST Chemistry WebBook:] synonym: "Trioxone" RELATED [NIST Chemistry WebBook:] synonym: "2,4,5-Trichlorophenoxyacetic acid" RELATED [KEGG COMPOUND:] synonym: "C8H5Cl3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:2055620 "Beilstein Registry Number" xref: Gmelin:434052 "Gmelin Registry Number" xref: ChemIDplus:93-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:93-76-5 "CAS Registry Number" xref: KEGG COMPOUND:93-76-5 "CAS Registry Number" xref: KEGG COMPOUND:C07100 "KEGG COMPOUND" is_a: CHEBI:23152 is_a: CHEBI:23582 relationship: is_conjugate_acid_of CHEBI:19331 is_a: CHEBI:26841 [Term] id: CHEBI:1808 name: (4-chlorophenoxy)acetic acid synonym: "(4-chlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenoxy)acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-CPA" RELATED [ChemIDplus:] synonym: "4-CPA" RELATED [KEGG COMPOUND:] synonym: "4-Chlorophenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "4-Chlorphenoxyessigsaeure" RELATED [ChEBI:] synonym: "4-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "para-chlorophenoxyacetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8H7ClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1211804 "Beilstein Registry Number" xref: ChemIDplus:122-88-3 "CAS Registry Number" xref: KEGG COMPOUND:122-88-3 "CAS Registry Number" xref: NIST Chemistry WebBook:122-88-3 "CAS Registry Number" xref: Gmelin:397082 "Gmelin Registry Number" xref: KEGG COMPOUND:C07088 "KEGG COMPOUND" is_a: CHEBI:23152 relationship: is_conjugate_acid_of CHEBI:28739 [Term] id: CHEBI:50099 name: (4-chloro-2-methylphenoxy)acetic acid synonym: "((4-chloro-o-tolyl)oxy)acetic acid," RELATED [ChemIDplus:] synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-MCPA" RELATED [ChemIDplus:] synonym: "2-Methyl-4-chlorophenoxyacetic acid" RELATED [ChemIDplus:] synonym: "2-Methyl-4-chlorphenoxyessigsaeure" RELATED [ChemIDplus:] synonym: "Agroxone" RELATED BRAND_NAME [ChemIDplus:] synonym: "MCP" RELATED [ChemIDplus:] synonym: "MCPA" RELATED [ChemIDplus:] synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H9ClO3" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cc(Cl)ccc1OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2051752 "Beilstein Registry Number" xref: ChemIDplus:94-74-6 "CAS Registry Number" xref: NIST Chemistry WebBook:94-74-6 "CAS Registry Number" is_a: CHEBI:23152 is_a: CHEBI:24527 [Term] id: CHEBI:8075 name: phenoxyacetic acid synonym: "POA" RELATED [ChemIDplus:] synonym: "Phenoxyacetate" RELATED [KEGG COMPOUND:] synonym: "Phenoxyacetic acid" EXACT [KEGG COMPOUND:] synonym: "Phenoxyessigsaeure" RELATED [ChEBI:] synonym: "phenoxyacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenoxyethanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:122-59-8 "CAS Registry Number" xref: KEGG COMPOUND:122-59-8 "CAS Registry Number" xref: NIST Chemistry WebBook:122-59-8 "CAS Registry Number" xref: Gmelin:142730 "Gmelin Registry Number" xref: Beilstein:907949 "Beilstein Registry Number" xref: KEGG COMPOUND:C02181 "KEGG COMPOUND" is_a: CHEBI:25384 relationship: is_conjugate_acid_of CHEBI:38846 [Term] id: CHEBI:28953 name: 2-hydroxy-2H-benzo[h]chromene-2-carboxylic acid alt_id: CHEBI:1116 alt_id: CHEBI:19597 is_a: CHEBI:38920 is_a: CHEBI:25384 [Term] id: CHEBI:44725 name: dihydro-5-azaorotic acid alt_id: CHEBI:30862 alt_id: CHEBI:44723 synonym: "4,6-dioxo-1,3,5-triazinane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aza-5,6-dihydroorotic acid" RELATED [ChemIDplus:] synonym: "dihydro-5-azaorotic acid" EXACT [ChemIDplus:] synonym: "hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C4H5N3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:167335 "Beilstein Registry Number" xref: ChemIDplus:499-09-2 "CAS Registry Number" xref: MSDchem:OXC "MSDchem" is_a: CHEBI:38779 is_a: CHEBI:25384 [Term] id: CHEBI:15425 name: proclavaminic acid alt_id: CHEBI:44967 alt_id: CHEBI:8437 alt_id: CHEBI:12883 alt_id: CHEBI:14888 synonym: "(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid" RELATED [ChemIDplus:] synonym: "5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID" RELATED [MSDchem:] synonym: "Proclavaminate" RELATED [KEGG COMPOUND:] synonym: "Proclavaminic acid" EXACT [KEGG COMPOUND:] synonym: "5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "proclavaminic acid" EXACT [IntEnz:] synonym: "C8H14N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:112240-59-2 "CAS Registry Number" xref: Beilstein:3651348 "Beilstein Registry Number" xref: MSDchem:PCV "MSDchem" xref: KEGG COMPOUND:C06658 "KEGG COMPOUND" is_a: CHEBI:38777 is_a: CHEBI:25384 [Term] id: CHEBI:25865 name: penicillanic acids is_a: CHEBI:35992 is_a: CHEBI:25384 [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid alt_id: CHEBI:20705 alt_id: CHEBI:2172 synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminopenicillanic acid" RELATED [ChemIDplus:] synonym: "Penicin" RELATED [ChemIDplus:] synonym: "Penin" RELATED [ChemIDplus:] synonym: "6-Aminopenicillanate" RELATED [KEGG COMPOUND:] synonym: "6-Aminopenicillanic acid" EXACT [KEGG COMPOUND:] synonym: "C8H12N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:15080 "Beilstein Registry Number" xref: Gmelin:1876702 "Gmelin Registry Number" xref: ChemIDplus:551-16-6 "CAS Registry Number" xref: Beilstein:959078 "Beilstein Registry Number" xref: KEGG COMPOUND:551-16-6 "CAS Registry Number" xref: KEGG COMPOUND:C02954 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37806 is_a: CHEBI:25865 [Term] id: CHEBI:17334 name: penicillins alt_id: CHEBI:14742 alt_id: CHEBI:25869 alt_id: CHEBI:7961 def: "A class of substituted penams that includes the natural penicillins and synthetic analogues." [] synonym: "penicillin" RELATED [IntEnz:] synonym: "penicillins" EXACT IUPAC_NAME [IUPAC:] synonym: "Penicillin" RELATED [KEGG COMPOUND:] synonym: "C9H11N2O4SR" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00395 "KEGG COMPOUND" is_a: CHEBI:25865 relationship: has_functional_parent CHEBI:16705 [Term] id: CHEBI:7809 name: oxacillin synonym: "(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(5-methyl-3-phenyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-6beta-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-3-phenyl-4-isoxazolyl-penicillin" RELATED [ChemIDplus:] synonym: "Oxacillin" EXACT [KEGG COMPOUND:] synonym: "oxazocillin" RELATED [ChemIDplus:] synonym: "C19H19N3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1/f/h20,25H" RELATED InChI [ChEBI:] xref: Beilstein:1093589 "Beilstein Registry Number" xref: ChemIDplus:66-79-5 "CAS Registry Number" xref: KEGG COMPOUND:66-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C07334 "KEGG COMPOUND" is_a: CHEBI:17334 [Term] id: CHEBI:49566 name: cloxacillin alt_id: CHEBI:3765 alt_id: CHEBI:49565 synonym: "(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin" RELATED [ChemIDplus:] synonym: "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "Cloxacillin" EXACT [KEGG COMPOUND:] synonym: "CLOXACILLIN" EXACT [MSDchem:] synonym: "C19H18ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4Cl)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1/f/h21,26H" RELATED InChI [ChEBI:] xref: Beilstein:1232834 "Beilstein Registry Number" xref: ChemIDplus:61-72-3 "CAS Registry Number" xref: KEGG COMPOUND:61-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C06923 "KEGG COMPOUND" xref: MSDchem:CXN "MSDchem" is_a: CHEBI:17334 relationship: has_functional_parent CHEBI:7809 [Term] id: CHEBI:18165 name: isopenicillin N alt_id: CHEBI:43447 alt_id: CHEBI:14472 alt_id: CHEBI:6036 synonym: "(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ISOPENICILLIN N" EXACT [MSDchem:] synonym: "isopenicillin N" EXACT [IntEnz:] synonym: "Isopenicillin N" EXACT [KEGG COMPOUND:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1/f/h16,20,22H" RELATED InChI [ChEBI:] xref: Beilstein:5311821 "Beilstein Registry Number" xref: MSDchem:IP1 "MSDchem" xref: KEGG COMPOUND:C05557 "KEGG COMPOUND" is_a: CHEBI:17334 [Term] id: CHEBI:28971 name: ampicillin alt_id: CHEBI:2683 alt_id: CHEBI:22536 is_a: CHEBI:17334 is_a: CHEBI:35627 is_a: CHEBI:27933 [Term] id: CHEBI:18208 name: penicillin G alt_id: CHEBI:25866 alt_id: CHEBI:14743 alt_id: CHEBI:7962 alt_id: CHEBI:45073 synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI:] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus:] synonym: "benzylpenicillinic acid" RELATED [ChemIDplus:] synonym: "free penicillin II" RELATED [ChemIDplus:] synonym: "penicillin G" EXACT [IntEnz:] synonym: "Benzylpenicillin" RELATED [KEGG COMPOUND:] synonym: "Penicillin G" EXACT [KEGG COMPOUND:] synonym: "PENICILLIN G" EXACT [MSDchem:] synonym: "C16H18N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/f/h17,21H" RELATED InChI [ChEBI:] xref: Beilstein:44740 "Beilstein Registry Number" xref: Gmelin:781913 "Gmelin Registry Number" xref: ChemIDplus:61-33-6 "CAS Registry Number" xref: KEGG COMPOUND:61-33-6 "CAS Registry Number" xref: KEGG COMPOUND:C05551 "KEGG COMPOUND" xref: MSDchem:PNN "MSDchem" is_a: CHEBI:17334 [Term] id: CHEBI:18203 name: penicillin N alt_id: CHEBI:25867 alt_id: CHEBI:14744 alt_id: CHEBI:7964 synonym: "(2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "adicillin" RELATED [ChemIDplus:] synonym: "cephalosporin N" RELATED [ChemIDplus:] synonym: "penicillin N" EXACT [IntEnz:] synonym: "Penicillin N" EXACT [KEGG COMPOUND:] synonym: "C14H21N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1/f/h16,20,22H" RELATED InChI [ChEBI:] xref: Beilstein:56934 "Beilstein Registry Number" xref: ChemIDplus:525-94-0 "CAS Registry Number" xref: KEGG COMPOUND:525-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C06564 "KEGG COMPOUND" is_a: CHEBI:17334 [Term] id: CHEBI:27446 name: penicillin V alt_id: CHEBI:44947 alt_id: CHEBI:7966 alt_id: CHEBI:25868 synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-phenoxyacetamidopenicillanic acid" RELATED [ChemIDplus:] synonym: "Fenospen" RELATED [ChemIDplus:] synonym: "Oracillin" RELATED [ChemIDplus:] synonym: "V-Cillin" RELATED [ChemIDplus:] synonym: "penicillin phenoxymethyl" RELATED [ChemIDplus:] synonym: "phenoxymethylpenicillin" RELATED [ChemIDplus:] synonym: "Penicillin V" EXACT [KEGG COMPOUND:] synonym: "C16H18N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc3ccccc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/f/h17,21H" RELATED InChI [ChEBI:] xref: Beilstein:96259 "Beilstein Registry Number" xref: KEGG COMPOUND:87-08-1 "CAS Registry Number" xref: KEGG COMPOUND:C08126 "KEGG COMPOUND" xref: ChemIDplus:87-08-1 "CAS Registry Number" is_a: CHEBI:17334 [Term] id: CHEBI:30938 name: 6-aminopenicillanate alt_id: CHEBI:12207 alt_id: CHEBI:20704 synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminopenicillanate" EXACT [IntEnz:] synonym: "C8H11N2O3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:604420 "Gmelin Registry Number" xref: ChEBI:C02954 "KEGG COMPOUND" is_a: CHEBI:16705 [Term] id: CHEBI:37806 name: penicillanic acid synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC:] synonym: "2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "penicillanic acid" EXACT [ChemIDplus:] synonym: "C8H11NO3S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:4677775 "Beilstein Registry Number" xref: ChemIDplus:87-53-6 "CAS Registry Number" is_a: CHEBI:25865 [Term] id: CHEBI:46634 name: carbapenemcarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:46633 [Term] id: CHEBI:43968 name: meropenem synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" RELATED [MSDchem:] synonym: "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Meropenem" EXACT [ChemIDplus:] synonym: "meropenem anhydrous" RELATED [ChemIDplus:] synonym: "C17H25N3O5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:6826115 "Beilstein Registry Number" xref: ChemIDplus:96036-03-2 "CAS Registry Number" xref: MSDchem:MER "MSDchem" is_a: CHEBI:46634 relationship: is_part_of CHEBI:6770 is_a: CHEBI:46770 [Term] id: CHEBI:615 name: 1-carbapenem-3-carboxylic acid synonym: "(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "1-Carbapen-2-em-3-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "SQ 27860" RELATED [ChemIDplus:] synonym: "carbapenem-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC=C(N1C(=O)C2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:82768-37-4 "CAS Registry Number" xref: Beilstein:8832318 "Beilstein Registry Number" xref: KEGG COMPOUND:C06669 "KEGG COMPOUND" is_a: CHEBI:46634 [Term] id: CHEBI:46701 name: pyrrolidinemonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:46767 [Term] id: CHEBI:44828 name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid is_a: CHEBI:46815 is_a: CHEBI:25384 [Term] id: CHEBI:46891 name: azetidinecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:38777 [Term] id: CHEBI:38108 name: azetidine-2-carboxylic acid synonym: "azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:108467 "Beilstein Registry Number" xref: Beilstein:80680 "Beilstein Registry Number" is_a: CHEBI:46891 [Term] id: CHEBI:6198 name: (S)-azetidine-2-carboxylic acid synonym: "(2S)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-azetidinecarboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-azetidine-2-carboxylic acid" EXACT [ChemIDplus:] synonym: "(S)-(-)-Azetidine-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "Azetidyl-2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "L-Azetidine 2-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:2133-34-8 "CAS Registry Number" xref: KEGG COMPOUND:2133-34-8 "CAS Registry Number" xref: Beilstein:3648544 "Beilstein Registry Number" xref: Beilstein:80678 "Beilstein Registry Number" xref: KEGG COMPOUND:C08267 "KEGG COMPOUND" is_a: CHEBI:38108 relationship: is_enantiomer_of CHEBI:38109 [Term] id: CHEBI:38115 name: (S,R,R)-nicotianamine synonym: "(2S)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: Beilstein:6611716 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38114 relationship: has_functional_parent CHEBI:6198 [Term] id: CHEBI:17721 name: (S,S,S)-nicotianamine alt_id: CHEBI:7555 alt_id: CHEBI:14644 synonym: "(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotianamine" RELATED [KEGG COMPOUND:] synonym: "nicotianamine" RELATED [IntEnz:] synonym: "C12H21N3O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: ChemIDplus:34441-14-0 "CAS Registry Number" xref: Beilstein:8163098 "Beilstein Registry Number" xref: KEGG COMPOUND:34441-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C05324 "KEGG COMPOUND" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38113 relationship: has_functional_parent CHEBI:6198 [Term] id: CHEBI:38109 name: (R)-azetidine-2-carboxylic acid synonym: "(2R)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCN1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:80679 "Beilstein Registry Number" is_a: CHEBI:38108 relationship: is_enantiomer_of CHEBI:6198 [Term] id: CHEBI:38113 name: (R,R,R)-nicotianamine synonym: "(2R)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m1/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: Beilstein:6575168 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:17721 relationship: has_functional_parent CHEBI:38109 [Term] id: CHEBI:38114 name: (R,S,S)-nicotianamine synonym: "(2R)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: Beilstein:6281405 "Beilstein Registry Number" is_a: CHEBI:25520 relationship: is_enantiomer_of CHEBI:38115 relationship: has_functional_parent CHEBI:38109 [Term] id: CHEBI:25427 name: mugineic acids synonym: "MAs" RELATED [ChEBI:] synonym: "mugineic acid family phytosiderophores" RELATED [IntEnz:] is_a: CHEBI:38155 is_a: CHEBI:27093 is_a: CHEBI:46891 [Term] id: CHEBI:25426 name: mugineic acid synonym: "4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "mugineic acid" EXACT [IntEnz:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:5884020 "Beilstein Registry Number" xref: NIST Chemistry WebBook:69199-37-7 "CAS Registry Number" is_a: CHEBI:25427 [Term] id: CHEBI:38158 name: 3-hydroxymugineic acid synonym: "3-HMA" RELATED [ChemIDplus:] synonym: "3-hydroxymugineic acid" EXACT [ChemIDplus:] synonym: "4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1/f/h18,20,22H" RELATED InChI [ChEBI:] xref: ChemIDplus:74235-23-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:25426 [Term] id: CHEBI:20013 name: 3-epi-3-hydroxymugineic acid synonym: "3-epihydroxymugineic acid" RELATED [IntEnz:] synonym: "4-[(2S,3S)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20N2O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1/f/h18,20,22H" RELATED InChI [ChEBI:] xref: Beilstein:5886036 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:25426 [Term] id: CHEBI:19274 name: 2'-deoxymugineic acid synonym: "(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-deoxymugineic acid" EXACT [IntEnz:] synonym: "C12H20N2O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: Beilstein:5301911 "Beilstein Registry Number" xref: Beilstein:5301912 "Beilstein Registry Number" xref: ChemIDplus:74235-24-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:25426 [Term] id: CHEBI:38159 name: 3-epi-3-hydroxy-2'-deoxymugineic acid synonym: "(2S,3S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-3-hydroxyazetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-epihydroxy-2'-deoxymugineic acid" RELATED [IntEnz:] synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:25426 [Term] id: CHEBI:38160 name: 3''-deamino-3''-oxonicotianamine synonym: "(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N2O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1/f/h16,18,20H" RELATED InChI [ChEBI:] xref: Beilstein:7825879 "Beilstein Registry Number" is_a: CHEBI:25427 [Term] id: CHEBI:25520 name: nicotianamine synonym: "1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:] synonym: "NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H" RELATED InChI [ChEBI:] xref: ChemIDplus:34441-14-0 "CAS Registry Number" is_a: CHEBI:25427 [Term] id: CHEBI:39788 name: (2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid is_a: CHEBI:46891 is_a: CHEBI:46959 is_a: CHEBI:35358 [Term] id: CHEBI:46927 name: dioxanecarboxylic acids is_a: CHEBI:46926 is_a: CHEBI:25384 [Term] id: CHEBI:46471 name: (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is_a: CHEBI:38785 is_a: CHEBI:25477 is_a: CHEBI:46956 is_a: CHEBI:25384 [Term] id: CHEBI:1374 name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid is_a: CHEBI:46969 is_a: CHEBI:25384 [Term] id: CHEBI:46978 name: thiazinemonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:38326 [Term] id: CHEBI:44267 name: (2R)-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 [Term] id: CHEBI:41435 name: 2-[carboxy-(2-furan-2-yl-2-methoxyiminoacetylamino)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46975 is_a: CHEBI:46978 is_a: CHEBI:24129 [Term] id: CHEBI:43487 name: (2S)-2-\{(R)-carboxy[(2-thienylacetyl)amino]methyl\}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:45976 name: (4S)-2-\{(R)-carboxy-[(2-thien-2-ylacetyl)amino]methyl\}-5-methylene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:41453 name: (2R)-5-methyl-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:41484 name: (2R)-5-methylene-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is_a: CHEBI:46978 is_a: CHEBI:46975 is_a: CHEBI:26961 [Term] id: CHEBI:26643 name: semialdehydes def: "Class of organic compounds containing one carboxy group and one aldehyde group." [] synonym: "Semialdehyd" RELATED [ChEBI:] synonym: "semialdehyde" RELATED [ChEBI:] is_a: CHEBI:17478 is_a: CHEBI:25384 [Term] id: CHEBI:22266 name: adipate semialdehydes is_a: CHEBI:26643 [Term] id: CHEBI:22490 name: aminoadipate semialdehydes is_a: CHEBI:22266 [Term] id: CHEBI:20537 name: 5-adenyl-L-2-aminoadipate 6-semialdehyde is_a: CHEBI:22490 [Term] id: CHEBI:24313 name: glutamic semialdehydes is_a: CHEBI:26643 [Term] id: CHEBI:24312 name: glutamate semialdehyde is_a: CHEBI:24313 [Term] id: CHEBI:27809 name: L-4-Hydroxyglutamate semialdehyde alt_id: CHEBI:21213 alt_id: CHEBI:6169 is_a: CHEBI:24313 [Term] id: CHEBI:17232 name: L-glutamic 5-semialdehyde alt_id: CHEBI:21302 alt_id: CHEBI:13109 alt_id: CHEBI:6225 synonym: "(2S)-2-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "L-Glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "L-Glutamate gamma-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1704370 "Beilstein Registry Number" xref: ChemIDplus:496-92-4 "CAS Registry Number" xref: KEGG COMPOUND:C01165 "KEGG COMPOUND" is_a: CHEBI:24313 [Term] id: CHEBI:41433 name: L-glutamic 5-semialdehyde residue synonym: "4-CARBOXY-4-AMINOBUTANAL" RELATED [MSDchem:] synonym: "C5H7NO2" RELATED FORMULA [ChEBI:] xref: MSDchem:CAB "MSDchem" relationship: is_substituent_group_from CHEBI:17232 [Term] id: CHEBI:16319 name: 2-acetamido-5-oxopentanoic acid alt_id: CHEBI:11493 alt_id: CHEBI:12461 alt_id: CHEBI:21551 alt_id: CHEBI:7152 alt_id: CHEBI:12577 synonym: "(2S)-2-acetamido-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-acetamido-5-oxovaleric acid" RELATED [ChEBI:] synonym: "N-acetyl-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "N-acetyl-L-glutamic 5-semialdehyde" RELATED [IntEnz:] synonym: "C7H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N[C@@H](CCC=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:24313 [Term] id: CHEBI:27657 name: N-succinyl-L-glutamic 5-semialdehyde alt_id: CHEBI:21820 alt_id: CHEBI:7374 synonym: "(2S)-2-[(3-carboxypropanoyl)amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid" RELATED [KEGG COMPOUND:] synonym: "N-(3-carboxypropanoyl)-5-oxo-L-norvaline" RELATED [ChEBI:] synonym: "N-Succinyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h10,13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05932 "KEGG COMPOUND" is_a: CHEBI:24313 [Term] id: CHEBI:18051 name: L-aspartic 4-semialdehyde alt_id: CHEBI:21245 alt_id: CHEBI:6194 alt_id: CHEBI:13087 synonym: "(2S)-2-amino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Aspartic 4-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00441 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:13086 is_a: CHEBI:26643 [Term] id: CHEBI:25422 name: muconate semialdehydes is_a: CHEBI:26643 [Term] id: CHEBI:18634 name: (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde is_a: CHEBI:25422 [Term] id: CHEBI:16098 name: 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:20292 alt_id: CHEBI:11937 alt_id: CHEBI:1773 synonym: "(2E,4Z)-4-(L-alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [ChEBI:] synonym: "(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [IntEnz:] synonym: "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](CC(=C\\C=O)\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04796 "KEGG COMPOUND" is_a: CHEBI:18634 [Term] id: CHEBI:17671 name: 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:2023 alt_id: CHEBI:20529 alt_id: CHEBI:12093 synonym: "(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [IntEnz:] synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04797 "KEGG COMPOUND" is_a: CHEBI:18634 [Term] id: CHEBI:23022 name: carboxy-2-hydroxymuconate semialdehyde is_a: CHEBI:25422 [Term] id: CHEBI:18003 name: 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid alt_id: CHEBI:1465 alt_id: CHEBI:19973 alt_id: CHEBI:11762 synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "3-carboxy-2-hydroxymuconate semialdehyde" RELATED [IntEnz:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04480 "KEGG COMPOUND" is_a: CHEBI:23022 [Term] id: CHEBI:18046 name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde alt_id: CHEBI:11968 alt_id: CHEBI:1793 alt_id: CHEBI:20325 alt_id: CHEBI:11966 synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-2-hydroxymuconate semialdehyde" RELATED [IntEnz:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:] synonym: "4-Carboxy-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-4-carboxymuconate semialdehyde" RELATED [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [ChEBI:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [IntEnz:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C(O)=C\\C(=C/C=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28345-81-5 "CAS Registry Number" xref: KEGG COMPOUND:C04484 "KEGG COMPOUND" xref: ChEBI:c0192 "UM-BBD compID" is_a: CHEBI:23022 [Term] id: CHEBI:26805 name: succinate semialdehydes is_a: CHEBI:26643 [Term] id: CHEBI:22454 name: alpha-hydroxymethyl succinate semialdehyde is_a: CHEBI:26805 [Term] id: CHEBI:16265 name: succinic semialdehyde alt_id: CHEBI:15126 alt_id: CHEBI:26804 alt_id: CHEBI:9305 synonym: "3-formylpropanoic acid" RELATED [ChemIDplus:] synonym: "3-formylpropionic acid" RELATED [ChemIDplus:] synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-formylpropionic acid" RELATED [ChemIDplus:] synonym: "semialdehyde succinique" RELATED [ChEBI:] synonym: "succinaldehydic acid" RELATED [ChemIDplus:] synonym: "succinic acid semialdehyde" RELATED [ChemIDplus:] synonym: "succinic semialdehyde" EXACT [IntEnz:] synonym: "Succinate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "Succinic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:1745187 "Beilstein Registry Number" xref: ChemIDplus:692-29-5 "CAS Registry Number" xref: UM-BBD:c0311 "UM-BBD compID" xref: KEGG COMPOUND:692-29-5 "CAS Registry Number" xref: KEGG COMPOUND:C00232 "KEGG COMPOUND" is_a: CHEBI:26805 [Term] id: CHEBI:38436 name: muconic semialdehydes is_a: CHEBI:26643 [Term] id: CHEBI:17142 name: 5-formyl-2-hydroxyhepta-2,4-dienedioic acid alt_id: CHEBI:12114 alt_id: CHEBI:1129 alt_id: CHEBI:27029 alt_id: CHEBI:11586 synonym: "5-formyl-2-hydroxyhepta-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [IntEnz:] synonym: "2-Hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "5-Carboxymethyl-2-hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde" RELATED [ChEBI:] synonym: "2-hydroxy-5-carboxymethylmuconate semialdehyde" RELATED [IntEnz:] synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(/CC(O)=O)=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2461-62-3 "CAS Registry Number" xref: KEGG COMPOUND:C04642 "KEGG COMPOUND" xref: ChEBI:c0305 "UM-BBD compID" is_a: CHEBI:38436 [Term] id: CHEBI:18301 name: cis,trans-4-hydroxymuconic semialdehyde alt_id: CHEBI:10452 alt_id: CHEBI:23261 alt_id: CHEBI:12011 synonym: "(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid" RELATED [IUPAC:] synonym: "4-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "cis,trans-4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:] synonym: "cis,trans-4-hydroxymuconic semialdehyde" EXACT [ChEBI:] synonym: "4-hydroxymuconic semialdehyde" RELATED [IntEnz:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(O)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06603 "KEGG COMPOUND" xref: ChEBI:c0262 "UM-BBD compID" is_a: CHEBI:38436 [Term] id: CHEBI:17236 name: 2-hydroxy-6-oxohexa-2,4-dienoic acid alt_id: CHEBI:11599 alt_id: CHEBI:1168 alt_id: CHEBI:19653 synonym: "2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxymuconate semialdehyde" RELATED [IntEnz:] synonym: "2-Hydroxymuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxymuconic semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-hydroxymuconic semialdehyde" RELATED [ChEBI:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C=C(/O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3270-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00682 "KEGG COMPOUND" xref: ChEBI:c0107 "UM-BBD compID" is_a: CHEBI:38436 [Term] id: CHEBI:28027 name: 2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde alt_id: CHEBI:1131 alt_id: CHEBI:19614 is_a: CHEBI:38436 [Term] id: CHEBI:15745 name: 2-aminomuconic 6-semialdehyde alt_id: CHEBI:11525 alt_id: CHEBI:19474 alt_id: CHEBI:1022 alt_id: CHEBI:11526 synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminomuconic semialdehyde" RELATED [ChEBI:] synonym: "2-Aminomuconate 6-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-Aminomuconate semialdehyde" RELATED [KEGG COMPOUND:] synonym: "2-aminomuconate semialdehyde" RELATED [IntEnz:] synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)/C=C\\C=C(\\N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+" RELATED InChI [ChEBI:] xref: ChEBI:c0318 "UM-BBD compID" xref: KEGG COMPOUND:C03824 "KEGG COMPOUND" is_a: CHEBI:38436 [Term] id: CHEBI:28642 name: 5-chloro-2-hydroxymuconic semialdehyde alt_id: CHEBI:2042 alt_id: CHEBI:20558 is_a: CHEBI:36683 is_a: CHEBI:38436 [Term] id: CHEBI:39073 name: 6-carboxyfluorescein synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-" RELATED [ChemIDplus:] synonym: "C21H12O7" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:3301-79-9 "CAS Registry Number" xref: Beilstein:54341 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:25384 [Term] id: CHEBI:47113 name: (2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-\{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl\}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid is_a: CHEBI:36683 is_a: CHEBI:38099 is_a: CHEBI:37948 is_a: CHEBI:24789 is_a: CHEBI:25384 is_a: CHEBI:29347 [Term] id: CHEBI:48155 name: tetrahydrofurancarboxylic acids is_a: CHEBI:26912 is_a: CHEBI:25384 [Term] id: CHEBI:45960 name: (2S)-tetrahydrofuran-2-carboxylic acid is_a: CHEBI:48155 [Term] id: CHEBI:48345 name: pyrazinecarboxylic acids is_a: CHEBI:38314 is_a: CHEBI:25384 [Term] id: CHEBI:40415 name: 3-(\{cis-4-[(2-\{[2-(acetylamino)ethyl]disulfanyl\}ethyl)carbamoyl]cyclohexyl\}carbamoyl)pyrazine-2-carboxylic acid is_a: CHEBI:29347 is_a: CHEBI:35489 is_a: CHEBI:48345 [Term] id: CHEBI:44596 name: (1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid is_a: CHEBI:48393 is_a: CHEBI:25384 [Term] id: CHEBI:48436 name: thiophenecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:26961 [Term] id: CHEBI:48512 name: pyranmonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:26407 [Term] id: CHEBI:48652 name: 1,3-thiazolemonocarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:38418 [Term] id: CHEBI:44093 name: 5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 is_a: CHEBI:24922 [Term] id: CHEBI:46226 name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 [Term] id: CHEBI:403 name: (S)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 is_a: CHEBI:37947 [Term] id: CHEBI:46230 name: 1,3-thiazole-4-carboxylic acid is_a: CHEBI:48652 [Term] id: CHEBI:45943 name: 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is_a: CHEBI:18379 is_a: CHEBI:48652 [Term] id: CHEBI:17165 name: Photinus luciferin alt_id: CHEBI:12731 alt_id: CHEBI:8172 alt_id: CHEBI:22004 synonym: "(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid" RELATED [ChemIDplus:] synonym: "(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid" RELATED [ChemIDplus:] synonym: "firefly luciferin" RELATED [ChemIDplus:] synonym: "Photinus luciferin" EXACT [IntEnz:] synonym: "Photinus luciferin" EXACT [KEGG COMPOUND:] synonym: "C11H8N2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CSC(=N1)C2=NC3=CC=C(O)C=C3S2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2591-17-5 "CAS Registry Number" xref: Gmelin:30484 "Gmelin Registry Number" xref: KEGG COMPOUND:C02740 "KEGG COMPOUND" is_a: CHEBI:37947 is_a: CHEBI:48652 is_a: CHEBI:25078 [Term] id: CHEBI:16792 name: oxidized Photinus luciferin alt_id: CHEBI:7829 alt_id: CHEBI:25744 alt_id: CHEBI:44633 alt_id: CHEBI:14711 synonym: "2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxidized Photinus luciferin" EXACT [KEGG COMPOUND:] synonym: "oxidized Photinus luciferin" EXACT [IntEnz:] synonym: "C10H6N2O2S2" RELATED FORMULA [ChEBI:] synonym: "OC1=CC=C2N=C(SC2=C1)C3=NC(=O)CS3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2" RELATED InChI [ChEBI:] xref: Beilstein:919274 "Beilstein Registry Number" xref: KEGG COMPOUND:C03797 "KEGG COMPOUND" is_a: CHEBI:25747 is_a: CHEBI:17165 [Term] id: CHEBI:48683 name: piperazinecarboxylic acids is_a: CHEBI:26144 is_a: CHEBI:25384 [Term] id: CHEBI:47748 name: (2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid is_a: CHEBI:48683 is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:48634 is_a: CHEBI:46918 [Term] id: CHEBI:48691 name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid synonym: "3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid" EXACT [IntEnz:] synonym: "3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] is_a: CHEBI:25384 [Term] id: CHEBI:10472 name: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid synonym: "3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol" RELATED [IntEnz:] synonym: "cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "C9H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11588 "KEGG COMPOUND" is_a: CHEBI:48691 relationship: is_enantiomer_of CHEBI:48690 [Term] id: CHEBI:48690 name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid synonym: "3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H12O4" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1/f/h11H" RELATED InChI [ChEBI:] is_a: CHEBI:48691 relationship: is_enantiomer_of CHEBI:10472 [Term] id: CHEBI:48866 name: thiadiazolecarboxylic acids is_a: CHEBI:25384 is_a: CHEBI:38099 [Term] id: CHEBI:42691 name: 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid is_a: CHEBI:48866 [Term] id: CHEBI:48875 name: thiazolidinemonocarboxylic acids is_a: CHEBI:35622 is_a: CHEBI:25384 [Term] id: CHEBI:42719 name: (2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:29347 [Term] id: CHEBI:39764 name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 [Term] id: CHEBI:42629 name: (2R,4S)-N-\{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl\}-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48875 is_a: CHEBI:22715 [Term] id: CHEBI:44840 name: (2R,4S)-2-[(1R)-1-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:38418 [Term] id: CHEBI:40985 name: (2R,4S)-2-[(1R)-1-\{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 [Term] id: CHEBI:45003 name: (2R,4S)-5,5-dimethyl-2-\{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 is_a: CHEBI:29347 [Term] id: CHEBI:45171 name: (4R)-1,3-thiazolidine-4-carboxylic acid is_a: CHEBI:48875 [Term] id: CHEBI:48895 name: thiazepinemonocarboxylic acids is_a: CHEBI:48893 is_a: CHEBI:25384 [Term] id: CHEBI:42441 name: (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:48895 is_a: CHEBI:35727 [Term] id: CHEBI:46458 name: (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid is_a: CHEBI:48895 is_a: CHEBI:48896 [Term] id: CHEBI:41475 name: (6R,7R)-3-[(acetyloxy)methyl]-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is_a: CHEBI:38295 is_a: CHEBI:38297 is_a: CHEBI:25384 is_a: CHEBI:38418 [Term] id: CHEBI:41354 name: 2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetylaminomethylboronic acid is_a: CHEBI:38269 is_a: CHEBI:38418 is_a: CHEBI:29347 is_a: CHEBI:25384 [Term] id: CHEBI:15424 name: dihydroclavaminic acid alt_id: CHEBI:14146 alt_id: CHEBI:12884 alt_id: CHEBI:4558 synonym: "(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroclavaminic acid" EXACT [IntEnz:] synonym: "Dihydroclavaminate" RELATED [KEGG COMPOUND:] synonym: "Dihydroclavaminic acid" EXACT [KEGG COMPOUND:] synonym: "C8H12N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:6143854 "Beilstein Registry Number" xref: KEGG COMPOUND:C06659 "KEGG COMPOUND" is_a: CHEBI:25384 [Term] id: CHEBI:15423 name: clavaminic acid alt_id: CHEBI:14003 alt_id: CHEBI:3733 synonym: "(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "clavaminic acid" EXACT [IntEnz:] synonym: "Clavaminate" RELATED [KEGG COMPOUND:] synonym: "Clavaminic acid" EXACT [KEGG COMPOUND:] synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)N1[C@H](C(O)=O)C(\\O2)=C\\CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:3610424 "Beilstein Registry Number" xref: KEGG COMPOUND:C06660 "KEGG COMPOUND" is_a: CHEBI:25384 [Term] id: CHEBI:6992 name: montelukast synonym: "(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid" RELATED [ChemIDplus:] synonym: "1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid" RELATED [Patent:] synonym: "Montelukast" EXACT [KEGG COMPOUND:] synonym: "montelukast" RELATED INN [ChEBI:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H36ClNO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(\\C=C\\c4ccc5ccc(Cl)cc5n4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1/f/h38H" RELATED InChI [ChEBI:] xref: ChemIDplus:158966-92-8 "CAS Registry Number" xref: KEGG COMPOUND:158966-92-8 "CAS Registry Number" xref: Beilstein:7896575 "Beilstein Registry Number" xref: KEGG COMPOUND:C07482 "KEGG COMPOUND" xref: DrugBank:DB00471 "DrugBank" xref: Patent:EP1886997 "Patent" is_a: CHEBI:26513 is_a: CHEBI:49159 is_a: CHEBI:25384 is_a: CHEBI:22327 relationship: is_conjugate_acid_of CHEBI:49165 is_a: CHEBI:49167 [Term] id: CHEBI:48970 name: montelukast nitrile synonym: "(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrile" RELATED [Patent:] synonym: "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC#N)c3cccc(\\C=C\\c4ccc5ccc(Cl)cc5n4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1" RELATED InChI [ChEBI:] xref: Patent:EP1886997 "Patent" relationship: has_functional_parent CHEBI:6992 is_a: CHEBI:18379 [Term] id: CHEBI:30863 name: 5-azaorotic acid synonym: "1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonic acid" RELATED [ChemIDplus:] synonym: "C4H3N3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:383990 "Beilstein Registry Number" xref: ChemIDplus:937-13-3 "CAS Registry Number" is_a: CHEBI:26588 is_a: CHEBI:36588 is_a: CHEBI:25384 [Term] id: CHEBI:27093 name: tricarboxylic acids def: "Oxoacids containing three carboxy groups." [] synonym: "tricarboxylic acid" RELATED [ChEBI:] synonym: "C3H3O6R" RELATED FORMULA [ChEBI:] is_a: CHEBI:33575 [Term] id: CHEBI:16321 name: 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid alt_id: CHEBI:20324 alt_id: CHEBI:1792 alt_id: CHEBI:11967 synonym: "4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Carboxy-2-hydroxyhexa-2,4-dienedioate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2-hydroxyhexa-2,4-dienedioic acid" EXACT [IntEnz:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04451 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:17424 name: 4-carboxy-2-hydroxy-cis,cis-muconic acid alt_id: CHEBI:20323 alt_id: CHEBI:1791 alt_id: CHEBI:11965 synonym: "(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate" RELATED [KEGG COMPOUND:] synonym: "4-carboxy-2-hydroxy-cis,cis-muconic acid" EXACT [IntEnz:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04324 "KEGG COMPOUND" is_a: CHEBI:16321 [Term] id: CHEBI:28186 name: 4-carboxy-4-hydroxy-2-oxoadipic acid alt_id: CHEBI:20327 alt_id: CHEBI:1797 is_a: CHEBI:27093 [Term] id: CHEBI:30926 name: 3-oxalomalic acid alt_id: CHEBI:1618 alt_id: CHEBI:20147 synonym: "1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid" RELATED [ChemIDplus:] synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Oxalomalic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: Beilstein:1797015 "Beilstein Registry Number" xref: ChemIDplus:3687-15-8 "CAS Registry Number" xref: KEGG COMPOUND:89304-26-7 "CAS Registry Number" xref: KEGG COMPOUND:C01990 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:15593 [Term] id: CHEBI:22211 name: aconitic acid synonym: "1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "3-carboxy-2-pentenedioic acid" RELATED [ChemIDplus:] synonym: "achilleic acid" RELATED [ChemIDplus:] synonym: "citridic acid" RELATED [ChemIDplus:] synonym: "equisetic acid" RELATED [ChemIDplus:] synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:] xref: Beilstein:1725828 "Beilstein Registry Number" xref: Gmelin:185280 "Gmelin Registry Number" xref: ChemIDplus:499-12-7 "CAS Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:22210 [Term] id: CHEBI:32806 name: trans-aconitic acid alt_id: CHEBI:10719 alt_id: CHEBI:27070 synonym: "(1E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "trans-Aconitic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+" RELATED InChI [ChEBI:] xref: Gmelin:1606182 "Gmelin Registry Number" xref: Beilstein:1725830 "Beilstein Registry Number" xref: ChemIDplus:4023-65-8 "CAS Registry Number" xref: KEGG COMPOUND:4023-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C02341 "KEGG COMPOUND" is_a: CHEBI:22211 relationship: is_conjugate_acid_of CHEBI:15708 [Term] id: CHEBI:32805 name: cis-aconitic acid alt_id: CHEBI:10482 alt_id: CHEBI:23308 synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-1-propene-1,2,3-tricarboxylic acid" RELATED [ChemIDplus:] synonym: "cis-Aconitic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-" RELATED InChI [ChEBI:] xref: Beilstein:1725829 "Beilstein Registry Number" xref: ChemIDplus:585-84-2 "CAS Registry Number" xref: KEGG COMPOUND:585-84-2 "CAS Registry Number" xref: KEGG COMPOUND:C00417 "KEGG COMPOUND" is_a: CHEBI:22211 relationship: is_conjugate_acid_of CHEBI:16383 [Term] id: CHEBI:17516 name: but-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:22935 alt_id: CHEBI:3226 alt_id: CHEBI:13920 synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "But-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "Homo-cis-aconitate" RELATED [KEGG COMPOUND:] synonym: "but-1-ene-1,2,4-tricarboxylic acid" EXACT [IntEnz:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC\\C(=C\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04002 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:15668 name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid alt_id: CHEBI:18629 alt_id: CHEBI:279 alt_id: CHEBI:10954 synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-4-oxobut-1-ene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT [IntEnz:] synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C(\\CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04434 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17516 [Term] id: CHEBI:30769 name: citric acid alt_id: CHEBI:41523 alt_id: CHEBI:3727 alt_id: CHEBI:23322 synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3cit" RELATED [IUPAC:] synonym: "citric acid" EXACT [IntEnz:] synonym: "CITRIC ACID" EXACT [MSDchem:] synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:] synonym: "Citric acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H" RELATED InChI [ChEBI:] xref: Gmelin:4240 "Gmelin Registry Number" xref: ChemIDplus:77-92-9 "CAS Registry Number" xref: NIST Chemistry WebBook:77-92-9 "CAS Registry Number" xref: Beilstein:782061 "Beilstein Registry Number" xref: MSDchem:CIT "MSDchem" xref: KEGG COMPOUND:77-92-9 "CAS Registry Number" xref: KEGG COMPOUND:C00158 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:35804 is_a: CHEBI:27093 [Term] id: CHEBI:30835 name: 2-methylcitric acid alt_id: CHEBI:19696 alt_id: CHEBI:1203 synonym: "2-hydroxy-1,2,3-butanetricarboxylic acid" RELATED [ChemIDplus:] synonym: "2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C(O)=O)C(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1794854 "Beilstein Registry Number" xref: ChemIDplus:6061-96-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:30769 relationship: is_conjugate_acid_of CHEBI:15598 [Term] id: CHEBI:30836 name: (2R,3S)-2-methylcitric acid synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [ChEBI:] synonym: "C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1/f/h8,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:2332362 "Beilstein Registry Number" xref: KEGG COMPOUND:C02225 "KEGG COMPOUND" is_a: CHEBI:30835 relationship: is_conjugate_acid_of CHEBI:10860 [Term] id: CHEBI:17852 name: homocitric acid alt_id: CHEBI:1147 alt_id: CHEBI:24609 synonym: "2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-3-carboxyadipic acid" RELATED [KEGG COMPOUND:] synonym: "Homocitric acid" EXACT [KEGG COMPOUND:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] xref: ChemIDplus:3562-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C01251 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36459 is_a: CHEBI:27093 [Term] id: CHEBI:17250 name: 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid alt_id: CHEBI:1128 alt_id: CHEBI:11585 alt_id: CHEBI:19611 synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT [IntEnz:] synonym: "C7H8O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04551 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17852 [Term] id: CHEBI:29094 name: homoisocitric acid alt_id: CHEBI:24618 alt_id: CHEBI:11761 synonym: "3-carboxy-2-hydroxyadipic acid" RELATED [ChEBI:] synonym: "1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/f/h8,11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1794431 "Beilstein Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:36456 [Term] id: CHEBI:30903 name: (-)-homoisocitric acid alt_id: CHEBI:5756 synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1/f/h8,11,13H" RELATED InChI [ChEBI:] xref: Beilstein:5812906 "Beilstein Registry Number" xref: Beilstein:7478627 "Beilstein Registry Number" xref: KEGG COMPOUND:C05662 "KEGG COMPOUND" is_a: CHEBI:29094 relationship: is_conjugate_acid_of CHEBI:15404 [Term] id: CHEBI:30887 name: isocitric acid alt_id: CHEBI:24886 alt_id: CHEBI:5998 synonym: "1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" RELATED [KEGG COMPOUND:] synonym: "1-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:] synonym: "Isocitrate" RELATED [KEGG COMPOUND:] synonym: "Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C(CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1727945 "Beilstein Registry Number" xref: ChemIDplus:320-77-4 "CAS Registry Number" xref: KEGG COMPOUND:320-77-4 "CAS Registry Number" xref: KEGG COMPOUND:C00311 "KEGG COMPOUND" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:16087 relationship: is_conjugate_acid_of CHEBI:36454 [Term] id: CHEBI:151 name: D-threo-isocitric acid synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxy-L-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-threo-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "ISOCITRIC ACID" RELATED [MSDchem:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] xref: Gmelin:1220309 "Gmelin Registry Number" xref: Beilstein:1727947 "Beilstein Registry Number" xref: KEGG COMPOUND:6061-97-8 "CAS Registry Number" xref: KEGG COMPOUND:C00451 "KEGG COMPOUND" xref: MSDchem:ICT "MSDchem" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:30889 relationship: is_conjugate_acid_of CHEBI:15562 [Term] id: CHEBI:160 name: D-erythro-isocitric acid synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "D-erythro-Isocitric acid" EXACT [KEGG COMPOUND:] synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1/f/h7,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1727946 "Beilstein Registry Number" xref: KEGG COMPOUND:30810-51-6 "CAS Registry Number" xref: KEGG COMPOUND:C04617 "KEGG COMPOUND" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:43291 relationship: is_conjugate_acid_of CHEBI:15563 [Term] id: CHEBI:30889 name: L-threo-isocitric acid synonym: "(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-2,3-dideoxy-D-threo-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m1/s1/f/h7,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1727948 "Beilstein Registry Number" is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:151 relationship: is_conjugate_acid_of CHEBI:30896 [Term] id: CHEBI:43291 name: L-erythro-isocitric acid alt_id: CHEBI:43289 alt_id: CHEBI:30888 synonym: "(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-3,4-dideoxy-D-erythro-pentaric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1/f/h7,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1727949 "Beilstein Registry Number" relationship: is_conjugate_acid_of CHEBI:30897 is_a: CHEBI:30887 relationship: is_enantiomer_of CHEBI:160 [Term] id: CHEBI:16166 name: 2-caffeoylisocitric acid alt_id: CHEBI:1031 alt_id: CHEBI:11533 alt_id: CHEBI:19489 synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Caffeoylisocitrate" RELATED [KEGG COMPOUND:] synonym: "2-caffeoylisocitric acid" EXACT [IntEnz:] synonym: "C15H14O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(C(OC(=O)\\C=C/C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02927 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:30887 [Term] id: CHEBI:25311 name: methylisocitric acid relationship: has_functional_parent CHEBI:30887 [Term] id: CHEBI:15607 name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid alt_id: CHEBI:10869 alt_id: CHEBI:189 alt_id: CHEBI:18550 synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT [IntEnz:] synonym: "(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "Methylisocitrate" RELATED [KEGG COMPOUND:] synonym: "Methylisocitric acid" RELATED [KEGG COMPOUND:] synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04593 "KEGG COMPOUND" is_a: CHEBI:25311 [Term] id: CHEBI:16717 name: (2Z)-but-2-ene-1,2,3-tricarboxylic acid alt_id: CHEBI:11084 alt_id: CHEBI:18819 alt_id: CHEBI:456 synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-but-2-ene-1,2,3-tricarboxylic acid" RELATED [IntEnz:] synonym: "(Z)-but-2-ene-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "(Z)-But-2-ene-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "cis-2-Methylaconitate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04225 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:19612 name: 2-hydroxy-5-carboxymethylmuconic acid is_a: CHEBI:27093 [Term] id: CHEBI:16281 name: 3-(2-carboxyethenyl)-cis,cis-muconic acid alt_id: CHEBI:11717 alt_id: CHEBI:1421 alt_id: CHEBI:19920 synonym: "(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconic acid" EXACT [IntEnz:] synonym: "3-(2-Carboxyethenyl)-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "3-(2-carboxyethenyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "3-(2-carboxyvinyl)-cis,cis-muconate" RELATED [ChEBI:] synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)\\C=C/C(/C=C\\C(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04366 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:28251 name: 3-carboxymethylmuconic acid alt_id: CHEBI:19977 alt_id: CHEBI:1469 is_a: CHEBI:27093 [Term] id: CHEBI:17344 name: 2-carboxy-cis,cis-muconic acid alt_id: CHEBI:1036 alt_id: CHEBI:19496 alt_id: CHEBI:11535 synonym: "(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "2-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "2-carboxy-cis,cis-muconate" RELATED [IntEnz:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C=C\\C=C(\\C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03666 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:15749 name: 3-carboxy-cis,cis-muconic acid alt_id: CHEBI:11767 alt_id: CHEBI:19976 alt_id: CHEBI:11766 alt_id: CHEBI:1468 alt_id: CHEBI:12801 synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-carboxy-cis,cis-muconic acid" EXACT [IntEnz:] synonym: "3-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "beta-carboxy-cis,cis-muconate" RELATED [ChEBI:] synonym: "cis,cis-butadiene-1,2,4-tricarboxylate" RELATED [ChEBI:] synonym: "3-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "beta-Carboxy-cis,cis-muconate" RELATED [KEGG COMPOUND:] synonym: "cis,cis-Butadiene-1,2,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)/C=C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+" RELATED InChI [ChEBI:] xref: ChEBI:c0191 "UM-BBD compID" xref: KEGG COMPOUND:1116-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C01163 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:15924 name: 5-oxopent-3-ene-1,2,5-tricarboxylic acid alt_id: CHEBI:12112 alt_id: CHEBI:20622 alt_id: CHEBI:2039 alt_id: CHEBI:12155 synonym: "5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxy-2-oxohept-3-enedioate" RELATED [KEGG COMPOUND:] synonym: "5-Oxopent-3-ene-1,2,5-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT [IntEnz:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/f/h10,12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04052 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:47963 name: (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid synonym: "(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/f/h10,12,14H" RELATED InChI [ChEBI:] xref: Beilstein:6141070 "Beilstein Registry Number" is_a: CHEBI:15924 [Term] id: CHEBI:20084 name: 3-hydroxytetradecane-1,3-4-tricarboxylic acid is_a: CHEBI:27093 [Term] id: CHEBI:15608 name: (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid alt_id: CHEBI:10870 alt_id: CHEBI:190 alt_id: CHEBI:18551 synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT [IntEnz:] synonym: "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" RELATED [ChEBI:] synonym: "C16H28O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04655 "KEGG COMPOUND" is_a: CHEBI:27093 [Term] id: CHEBI:37387 name: H3HP-DO3A synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/f/h23,25,27H" RELATED InChI [ChEBI:] is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:37388 relationship: has_parent_hydride CHEBI:37391 [Term] id: CHEBI:41974 name: H3[(2R)-HP-DO3A] alt_id: CHEBI:37389 alt_id: CHEBI:41969 synonym: "C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1/f/h23,25,27H" RELATED InChI [ChEBI:] is_a: CHEBI:37387 [Term] id: CHEBI:22678 name: avenic acid A synonym: "N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "AVA" RELATED [ChEBI:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:4539525 "Beilstein Registry Number" is_a: CHEBI:27093 is_a: CHEBI:24028 [Term] id: CHEBI:38154 name: (S,S,S)-avenic acid A synonym: "N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1/f/h17,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:5298479 "Beilstein Registry Number" xref: Beilstein:5298480 "Beilstein Registry Number" is_a: CHEBI:22678 is_a: CHEBI:38155 relationship: is_enantiomer_of CHEBI:38153 [Term] id: CHEBI:38153 name: (R,R,R)-avenic acid A synonym: "N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N2O8" RELATED FORMULA [ChEBI:] synonym: "OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1/f/h17,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:5298478 "Beilstein Registry Number" is_a: CHEBI:22678 relationship: is_enantiomer_of CHEBI:38154 [Term] id: CHEBI:47959 name: 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid synonym: "5-carboxymethyl-2-hydroxymuconic acid" RELATED [IntEnz:] synonym: "5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O7" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H" RELATED InChI [ChEBI:] is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:12113 [Term] id: CHEBI:2040 name: (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid synonym: "(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Carboxymethyl-2-hydroxymuconate" RELATED [KEGG COMPOUND:] synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+/f/h10,12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04186 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:15376 is_a: CHEBI:47959 [Term] id: CHEBI:47960 name: (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid synonym: "OC(=O)C\\C(=C/C=C(\\O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-/f/h10,12,14H" RELATED InChI [ChEBI:] is_a: CHEBI:47959 relationship: is_conjugate_acid_of CHEBI:47961 [Term] id: CHEBI:49081 name: 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid synonym: "6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14N2O8" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15599 "KEGG COMPOUND" is_a: CHEBI:27093 is_a: CHEBI:26513 is_a: CHEBI:3992 [Term] id: CHEBI:50271 name: (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid synonym: "(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid" RELATED [ChEBI:] synonym: "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid" RELATED [IntEnz:] synonym: "SEPHCHC" RELATED [ChEBI:] synonym: "C14H16O9" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1/f/h16,19,21H" RELATED InChI [ChEBI:] xref: Beilstein:11278469 "Beilstein Registry Number" is_a: CHEBI:27093 [Term] id: CHEBI:46032 name: benzene-1,3,5-tricarboxylic acid alt_id: CHEBI:46030 alt_id: CHEBI:33058 synonym: "1,3,5-BENZENETRICARBOXYLIC ACID" RELATED [MSDchem:] synonym: "1,3,5-tricarboxybenzene" RELATED [NIST Chemistry WebBook:] synonym: "5-carboxyisophthalic acid" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trimesic acid" RELATED [ChemIDplus:] synonym: "trimesinic acid" RELATED [NIST Chemistry WebBook:] synonym: "trimesitinic acid" RELATED [NIST Chemistry WebBook:] synonym: "C9H6O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" RELATED InChI [ChEBI:] xref: MSDchem:TMM "MSDchem" xref: Beilstein:2053080 "Beilstein Registry Number" xref: Gmelin:51147 "Gmelin Registry Number" xref: ChemIDplus:554-95-0 "CAS Registry Number" xref: NIST Chemistry WebBook:554-95-0 "CAS Registry Number" is_a: CHEBI:27093 relationship: is_conjugate_acid_of CHEBI:33061 [Term] id: CHEBI:24669 name: hydroxy carboxylic acids is_a: CHEBI:33575 [Term] id: CHEBI:25754 name: oxo carboxylic acids def: "Compounds having a carboxy group as well as an aldehydic or ketonic group in the same molecule." [] synonym: "oxo acids" RELATED [IUPAC:] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33575 [Term] id: CHEBI:24650 name: hydroxamic acids def: "Compounds, RkE(=O)lNHOH, derived from oxoacids RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and hydrocarbyl derivatives thereof. Specific examples are preferably named as N-hydroxy amides." [] synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33244 is_a: CHEBI:37622 [Term] id: CHEBI:22177 name: acetohydroxamic acids is_a: CHEBI:24650 [Term] id: CHEBI:27777 name: acetohydroxamic acid alt_id: CHEBI:43006 alt_id: CHEBI:2396 alt_id: CHEBI:22176 synonym: "AHA" RELATED [ChemIDplus:] synonym: "Acetic acid, oxime" RELATED [ChemIDplus:] synonym: "Acetohydroximic acid" RELATED [ChemIDplus:] synonym: "Methylhydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl hydroxyacetamide" RELATED [ChemIDplus:] synonym: "N-Acetylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxyacetamide" RELATED [ChEBI:] synonym: "ACETOHYDROXAMIC ACID" EXACT [MSDchem:] synonym: "N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetohydroxamic acid" EXACT [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" RELATED InChI [ChEBI:] xref: ChemIDplus:546-88-3 "CAS Registry Number" xref: NIST Chemistry WebBook:546-88-3 "CAS Registry Number" xref: MSDchem:HAE "MSDchem" xref: KEGG COMPOUND:546-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C06808 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:49029 is_a: CHEBI:22177 [Term] id: CHEBI:22179 name: acetohydroximates is_a: CHEBI:22177 [Term] id: CHEBI:22178 name: acetohydroximate is_a: CHEBI:22179 [Term] id: CHEBI:17520 name: phenylthioacetohydroximic acid alt_id: CHEBI:26011 alt_id: CHEBI:14785 alt_id: CHEBI:8106 synonym: "N-hydroxy-2-phenylethanimidothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenylthioacetohydroximate" RELATED [KEGG COMPOUND:] synonym: "C8H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "O\\N=C(/S)CC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03719 "KEGG COMPOUND" is_a: CHEBI:22179 [Term] id: CHEBI:23445 name: cyclic hydroxamic acids is_a: CHEBI:24650 [Term] id: CHEBI:18048 name: DIMBOA alt_id: CHEBI:19354 alt_id: CHEBI:913 alt_id: CHEBI:11442 synonym: "2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one" RELATED [ChemIDplus:] synonym: "2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one" RELATED [KEGG COMPOUND:] synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2N(O)C(=O)C(O)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1078658 "Beilstein Registry Number" xref: ChemIDplus:15893-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C04720 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:23445 [Term] id: CHEBI:24648 name: hydroxamates is_a: CHEBI:24650 [Term] id: CHEBI:28163 name: Fe(III) hydroxamates alt_id: CHEBI:4992 alt_id: CHEBI:21131 is_a: CHEBI:24648 is_a: CHEBI:24650 [Term] id: CHEBI:40083 name: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-\{4-[(2-methylquinolin-4-yl)methoxy]phenyl\}-2-oxopyrrolidin-1-yl]propanamide synonym: "(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE" RELATED [MSDchem:] synonym: "C25H27N3O4" RELATED FORMULA [MSDchem:] synonym: "C[C@@H](N1CC[C@](C)(C1=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1/f/h27H" RELATED InChI [ChEBI:] xref: MSDchem:541 "MSDchem" xref: Beilstein:9298132 "Beilstein Registry Number" is_a: CHEBI:24650 is_a: CHEBI:38275 is_a: CHEBI:26513 [Term] id: CHEBI:46781 name: pyrrolidinehydroxamic acids is_a: CHEBI:24650 is_a: CHEBI:38260 [Term] id: CHEBI:43277 name: (3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl\}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is_a: CHEBI:24650 is_a: CHEBI:36393 is_a: CHEBI:35358 is_a: CHEBI:22339 [Term] id: CHEBI:42995 name: 2-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazin-2-yl)-N-hydroxyacetamide is_a: CHEBI:24650 is_a: CHEBI:46899 [Term] id: CHEBI:40107 name: 4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl\}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide is_a: CHEBI:24650 is_a: CHEBI:36393 is_a: CHEBI:35358 is_a: CHEBI:22339 [Term] id: CHEBI:43207 name: N-(4-\{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl\}phenyl)-4-pentylbenzamide is_a: CHEBI:38785 is_a: CHEBI:24650 is_a: CHEBI:22702 is_a: CHEBI:35358 [Term] id: CHEBI:44365 name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48438 is_a: CHEBI:35358 [Term] id: CHEBI:41046 name: (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48438 is_a: CHEBI:35358 [Term] id: CHEBI:43501 name: 4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl\}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide is_a: CHEBI:24650 is_a: CHEBI:48591 is_a: CHEBI:46813 is_a: CHEBI:22339 [Term] id: CHEBI:44082 name: (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide is_a: CHEBI:48897 is_a: CHEBI:24650 [Term] id: CHEBI:36579 name: thioketones def: "Compounds in which the oxygen of a ketone has been replaced by divalent sulfur R2C=O (neither R may be H)." [] synonym: "thioketone" RELATED [ChEBI:] synonym: "thioketones" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]C([*])=S" RELATED SMILES [ChEBI:] is_a: CHEBI:33244 [Term] id: CHEBI:36580 name: thioacetone synonym: "propane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "propanethione" RELATED [NIST Chemistry WebBook:] synonym: "thioacetone" EXACT [NIST Chemistry WebBook:] synonym: "C3H6S" RELATED FORMULA [ChEBI:] synonym: "CC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1560129 "Beilstein Registry Number" xref: NIST Chemistry WebBook:4756-05-2 "CAS Registry Number" is_a: CHEBI:36579 [Term] id: CHEBI:36581 name: butane-2-thione synonym: "butane-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "CCC(C)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1900739 "Beilstein Registry Number" is_a: CHEBI:36579 [Term] id: CHEBI:36587 name: organic oxo compounds def: "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element." [] synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33244 [Term] id: CHEBI:36586 name: carbonyl compounds def: "Compounds containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives." [] synonym: "carbonyl compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 is_a: CHEBI:36963 [Term] id: CHEBI:23019 name: carbonyl group synonym: ">C=O" RELATED [IUPAC:] synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonyl group" EXACT [ChEBI:] synonym: "CO" RELATED FORMULA [ChEBI:] is_a: CHEBI:23020 relationship: is_part_of CHEBI:36586 [Term] id: CHEBI:17478 name: aldehydes alt_id: CHEBI:13805 alt_id: CHEBI:13806 alt_id: CHEBI:2554 alt_id: CHEBI:8750 alt_id: CHEBI:13432 alt_id: CHEBI:13753 alt_id: CHEBI:22291 def: "An aldehyde is a compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] synonym: "Aldehyd" RELATED [ChEBI:] synonym: "RC(=O)H" RELATED [IUPAC:] synonym: "aldehyde" RELATED [ChEBI:] synonym: "aldehydes" EXACT [ChEBI:] synonym: "aldehido" RELATED [ChEBI:] synonym: "aldehidos" RELATED [ChEBI:] synonym: "aldehydum" RELATED [ChEBI:] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC:] synonym: "Aldehyde" RELATED [KEGG COMPOUND:] synonym: "aldehyde" RELATED [IntEnz:] synonym: "CHOR" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00071 "KEGG COMPOUND" is_a: CHEBI:36586 [Term] id: CHEBI:35746 name: fatty aldehydes is_a: CHEBI:17478 [Term] id: CHEBI:17935 name: octanal alt_id: CHEBI:25641 alt_id: CHEBI:659 alt_id: CHEBI:11268 synonym: "n-caprylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-octaldehyde" RELATED [ChemIDplus:] synonym: "n-octanal" RELATED [ChemIDplus:] synonym: "n-octyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-octylal" RELATED [ChemIDplus:] synonym: "C-8 aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Caprylaldehyd" RELATED [ChEBI:] synonym: "Kaprylaldehyd" RELATED [ChEBI:] synonym: "Octylaldehyd" RELATED [ChEBI:] synonym: "Oktanal" RELATED [ChEBI:] synonym: "Oktylaldehyd" RELATED [ChEBI:] synonym: "aldehyde C-8" RELATED [ChemIDplus:] synonym: "caprylaldehyde" RELATED [LIPID MAPS:] synonym: "caprylic aldehyde" RELATED [ChemIDplus:] synonym: "octanal" EXACT IUPAC_NAME [IUPAC:] synonym: "octanaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octanoic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "octan-1-al" RELATED [ChEBI:] synonym: "1-Caprylaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Octaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-Octanal" RELATED [KEGG COMPOUND:] synonym: "1-Octylaldehyde" RELATED [KEGG COMPOUND:] synonym: "1-octanal" RELATED [IntEnz:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:101464 "Gmelin Registry Number" xref: NIST Chemistry WebBook:124-13-0 "CAS Registry Number" xref: ChemIDplus:1744086 "Beilstein Registry Number" xref: LIPID MAPS:LMFA06000028 "LIPID MAPS instance" xref: ChemIDplus:124-13-0 "CAS Registry Number" xref: UM-BBD:c0046 "UM-BBD compID" xref: KEGG COMPOUND:124-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C01545 "KEGG COMPOUND" is_a: CHEBI:35746 [Term] id: CHEBI:27836 name: Dodecylaldehyde alt_id: CHEBI:23873 alt_id: CHEBI:4679 is_a: CHEBI:35746 [Term] id: CHEBI:17302 name: pentadecanal alt_id: CHEBI:25873 alt_id: CHEBI:7972 alt_id: CHEBI:14746 synonym: "1-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "n-pentadecanal" RELATED [NIST Chemistry WebBook:] synonym: "pentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentadecanal" EXACT [KEGG COMPOUND:] synonym: "pentadecanal" EXACT [IntEnz:] synonym: "C15H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1706171 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2765-11-9 "CAS Registry Number" xref: ChemIDplus:2765-11-9 "CAS Registry Number" xref: KEGG COMPOUND:2765-11-9 "CAS Registry Number" xref: KEGG COMPOUND:C01948 "KEGG COMPOUND" is_a: CHEBI:35746 [Term] id: CHEBI:49190 name: 2-methylpentadecanal synonym: "2-methylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H32O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(C)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:49188 relationship: has_functional_parent CHEBI:17302 [Term] id: CHEBI:17600 name: hexadecanal alt_id: CHEBI:19159 alt_id: CHEBI:24539 alt_id: CHEBI:5695 alt_id: CHEBI:14729 alt_id: CHEBI:14395 synonym: "palmitaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "16-hexadecanal" RELATED [ChEBI:] synonym: "16-Hexadecanal" RELATED [KEGG COMPOUND:] synonym: "Hexadecanal" EXACT [KEGG COMPOUND:] synonym: "Palmitaldehyde" RELATED [KEGG COMPOUND:] synonym: "hexadecanal" EXACT [IntEnz:] synonym: "C16H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:629-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C00517 "KEGG COMPOUND" is_a: CHEBI:35746 [Term] id: CHEBI:49188 name: 2-methyl-branched fatty aldehydes synonym: "2-methyl-branched fatty aldehyde" RELATED [ChEBI:] synonym: "alpha-methyl fatty aldehyde" RELATED [ChEBI:] synonym: "alpha-methyl fatty aldehydes" RELATED [ChEBI:] is_a: CHEBI:35746 [Term] id: CHEBI:49189 name: pristanal synonym: "2,6,10,14-tetramethylpentadecanal" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H38O" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:2089300 "Beilstein Registry Number" is_a: CHEBI:49188 [Term] id: CHEBI:38124 name: dialdehydes is_a: CHEBI:17478 [Term] id: CHEBI:38123 name: but-2-enedial synonym: "but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C([H])=C([H])C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:8391537 "Beilstein Registry Number" is_a: CHEBI:38124 [Term] id: CHEBI:39827 name: fumaraldehyde alt_id: CHEBI:39820 alt_id: CHEBI:38125 synonym: "BUT-2-ENEDIAL" RELATED [MSDchem:] synonym: "(2E)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C\\C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+" RELATED InChI [ChEBI:] xref: MSDchem:2FU "MSDchem" xref: Beilstein:1719541 "Beilstein Registry Number" xref: ChemIDplus:2363-83-9 "CAS Registry Number" is_a: CHEBI:38123 [Term] id: CHEBI:38126 name: malealdehyde synonym: "(2Z)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-butenedial" RELATED [ChemIDplus:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)\\C=C/C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-" RELATED InChI [ChEBI:] xref: Beilstein:1719539 "Beilstein Registry Number" xref: Beilstein:1719540 "Beilstein Registry Number" xref: ChemIDplus:3675-13-6 "CAS Registry Number" is_a: CHEBI:38123 [Term] id: CHEBI:5964 name: iridodial synonym: "2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Iridodial" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CCC(C(C)C=O)C1C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2042496 "Beilstein Registry Number" xref: KEGG COMPOUND:C06069 "KEGG COMPOUND" is_a: CHEBI:38124 [Term] id: CHEBI:25 name: (+)-iridodial synonym: "(+)-Iridodial" EXACT [KEGG COMPOUND:] synonym: "(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxoethyl]cyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4377783 "Beilstein Registry Number" xref: ChemIDplus:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:550-45-8 "CAS Registry Number" xref: KEGG COMPOUND:C09785 "KEGG COMPOUND" is_a: CHEBI:5964 [Term] id: CHEBI:4685 name: dolichodial synonym: "(1R,2S,5S)-2-(1-formylethenyl)-5-methylcyclopentanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(1R,2S,5S)-2-(1-formylvinyl)-5-methylcyclopentanecarbaldehyde" RELATED [IUPAC:] synonym: "Dolichodial" EXACT [KEGG COMPOUND:] synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2207598 "Beilstein Registry Number" xref: KEGG COMPOUND:5951-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C09777 "KEGG COMPOUND" is_a: CHEBI:38124 [Term] id: CHEBI:3159 name: botrydial def: "A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea." [] synonym: "(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Botrydial" EXACT [KEGG COMPOUND:] synonym: "C17H26O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2058987 "Beilstein Registry Number" xref: ChemIDplus:54986-75-3 "CAS Registry Number" xref: KEGG COMPOUND:54986-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C09622 "KEGG COMPOUND" is_a: CHEBI:38124 is_a: CHEBI:25442 [Term] id: CHEBI:24779 name: imidazolylacetaldehydes is_a: CHEBI:24780 is_a: CHEBI:17478 [Term] id: CHEBI:28104 name: 1-methylimidazole-4-acetaldehyde alt_id: CHEBI:20135 alt_id: CHEBI:1605 alt_id: CHEBI:644 alt_id: CHEBI:19063 synonym: "(1-methyl-1H-imidazol-4-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methylimidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "Methylimidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Methylimidazoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(CC=O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19639-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C05827 "KEGG COMPOUND" is_a: CHEBI:24779 [Term] id: CHEBI:27398 name: imidazole-4-acetaldehyde alt_id: CHEBI:24775 alt_id: CHEBI:5874 synonym: "1H-imidazol-4-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Imidazole-4-acetaldehyde" RELATED [ChemIDplus:] synonym: "Imidazole acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Imidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=CCc1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:645-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05130 "KEGG COMPOUND" is_a: CHEBI:24779 [Term] id: CHEBI:25973 name: phenylacetaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:18815 name: (Z)-4-hydroxyphenylacetaldehyde is_a: CHEBI:25973 [Term] id: CHEBI:19654 name: 2-hydroxyphenylacetaldehyde is_a: CHEBI:25973 [Term] id: CHEBI:27978 name: 3,4-Dihydroxyphenylacetaldehyde alt_id: CHEBI:19888 alt_id: CHEBI:1385 is_a: CHEBI:25973 [Term] id: CHEBI:28111 name: (4-hydroxy-3-methoxyphenyl)acetaldehyde alt_id: CHEBI:20107 alt_id: CHEBI:1574 synonym: "(4-hydroxy-3-methoxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxybenzeneacetaldehyde" RELATED [ChemIDplus:] synonym: "HMPAL" RELATED [ChemIDplus:] synonym: "homovanillin" RELATED [ChemIDplus:] synonym: "3-Methoxy-4-hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1ccc(O)c(OC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1950767 "Beilstein Registry Number" xref: ChemIDplus:5703-24-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5703-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C05581 "KEGG COMPOUND" is_a: CHEBI:25973 [Term] id: CHEBI:15621 name: (4-hydroxyphenyl)acetaldehyde alt_id: CHEBI:12012 alt_id: CHEBI:10899 alt_id: CHEBI:20417 alt_id: CHEBI:1872 synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxyphenylacetaldehyde" RELATED [ChemIDplus:] synonym: "pOH-Ph-CH2CHO" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylacetaldehyde" RELATED [IntEnz:] synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT [IntEnz:] synonym: "2-(4-Hydroxyphenyl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7339-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C03765 "KEGG COMPOUND" is_a: CHEBI:25973 [Term] id: CHEBI:16424 name: phenylacetaldehyde alt_id: CHEBI:43163 alt_id: CHEBI:25972 alt_id: CHEBI:8084 alt_id: CHEBI:14778 synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus:] synonym: "2-Phenylethanal" RELATED [ChemIDplus:] synonym: "Hyacinthin" RELATED [ChemIDplus:] synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENYLACETALDEHYDE" EXACT [MSDchem:] synonym: "alpha-tolualdehyde" RELATED [ChEBI:] synonym: "Phenylacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "alpha-Tolualdehyde" RELATED [KEGG COMPOUND:] synonym: "phenylacetaldehyde" EXACT [IntEnz:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=CCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:122-78-1 "CAS Registry Number" xref: Beilstein:385791 "Beilstein Registry Number" xref: MSDchem:HY1 "MSDchem" xref: ChEBI:c0210 "UM-BBD compID" xref: KEGG COMPOUND:122-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C00601 "KEGG COMPOUND" is_a: CHEBI:25973 [Term] id: CHEBI:18057 name: vellosimine alt_id: CHEBI:15305 alt_id: CHEBI:9942 synonym: "sarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "vellosimine" EXACT [IntEnz:] synonym: "Vellosimine" EXACT [KEGG COMPOUND:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3C(\\CN1[C@@H](Cc4c2[nH]c5ccccc45)[C@]3([H])C=O)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6874-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C11634 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 is_a: CHEBI:17478 [Term] id: CHEBI:16425 name: 16-epivellosimine alt_id: CHEBI:11329 alt_id: CHEBI:765 synonym: "16-episarpagan-17-al" EXACT IUPAC_NAME [IUPAC:] synonym: "16-epivellosimine" EXACT [IntEnz:] synonym: "16-Epivellosimine" EXACT [KEGG COMPOUND:] synonym: "C19H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3C(\\CN1[C@@H](Cc4c2[nH]c5ccccc45)[C@@]3([H])C=O)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11633 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 is_a: CHEBI:17478 [Term] id: CHEBI:5583 name: gyromitrin synonym: "N'-ethylidene-N-methylformic hydrazide" RELATED [ChEBI:] synonym: "N'-ethylidene-N-methylformohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaldehyde methylformylhydrazone" RELATED [KEGG COMPOUND:] synonym: "Gyromitrin" EXACT [KEGG COMPOUND:] synonym: "acetaldehyde N-methyl-N-formylhydrazone" RELATED [ChemIDplus:] synonym: "formic acid 2-ethylidene-1-methylhydrazide" RELATED [ChEBI:] synonym: "C4H8N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=NN(C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:16568-02-8 "CAS Registry Number" xref: KEGG COMPOUND:16568-02-8 "CAS Registry Number" xref: ChemIDplus:1922396 "Beilstein Registry Number" xref: KEGG COMPOUND:C08305 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38535 is_a: CHEBI:38532 is_a: CHEBI:17478 [Term] id: CHEBI:41104 name: (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:48383 is_a: CHEBI:17478 [Term] id: CHEBI:40989 name: (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde is_a: CHEBI:48383 is_a: CHEBI:17478 [Term] id: CHEBI:48689 name: 3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde synonym: "3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1CCC=C(C1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48688 name: 4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde synonym: "4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd" RELATED [Patent:] synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1CCC(=CC1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17478 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:49104 name: heteroarenecarbaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:38400 name: benzimidazolecarbaldehydes is_a: CHEBI:22715 is_a: CHEBI:49104 [Term] id: CHEBI:36636 name: 1H-benzimidazole-2-carbaldehyde synonym: "1H-benzimidazole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-benzimidazole-2-carboxaldehyde" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:118915 "Beilstein Registry Number" xref: ChemIDplus:3314-30-5 "CAS Registry Number" is_a: CHEBI:38400 [Term] id: CHEBI:28238 name: indole-3-carbaldehyde alt_id: CHEBI:24807 alt_id: CHEBI:5909 is_a: CHEBI:49104 is_a: CHEBI:24828 [Term] id: CHEBI:38187 name: pyridinecarbaldehydes is_a: CHEBI:26421 is_a: CHEBI:49104 [Term] id: CHEBI:28345 name: pyridine-3-carbaldehyde alt_id: CHEBI:26419 alt_id: CHEBI:8664 is_a: CHEBI:38187 [Term] id: CHEBI:28038 name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate alt_id: CHEBI:19679 alt_id: CHEBI:1192 relationship: has_functional_parent CHEBI:38186 is_a: CHEBI:38187 is_a: CHEBI:38182 is_a: CHEBI:25340 [Term] id: CHEBI:17310 name: pyridoxal alt_id: CHEBI:26423 alt_id: CHEBI:8667 alt_id: CHEBI:45112 alt_id: CHEBI:14976 synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridoxaldehyde" RELATED [ChemIDplus:] synonym: "Pyridoxal" EXACT [KEGG COMPOUND:] synonym: "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE" RELATED [MSDchem:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1c(O)c(C)ncc1CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:218674 "Gmelin Registry Number" xref: Beilstein:383768 "Beilstein Registry Number" xref: ChemIDplus:66-72-8 "CAS Registry Number" xref: KEGG COMPOUND:66-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C00250 "KEGG COMPOUND" xref: MSDchem:PXL "MSDchem" is_a: CHEBI:27306 is_a: CHEBI:38187 is_a: CHEBI:25340 is_a: CHEBI:38182 is_a: CHEBI:38196 [Term] id: CHEBI:17889 name: isopyridoxal alt_id: CHEBI:6050 alt_id: CHEBI:14477 alt_id: CHEBI:24919 synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Isopyridoxal" EXACT [KEGG COMPOUND:] synonym: "isopyridoxal" EXACT [IntEnz:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)C(CO)=C(C=O)C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06051 "KEGG COMPOUND" is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:25340 is_a: CHEBI:38187 [Term] id: CHEBI:27824 name: thiamine(1+) aldehyde alt_id: CHEBI:26947 alt_id: CHEBI:9535 synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamine aldehyde" RELATED [KEGG COMPOUND:] synonym: "C12H15N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05856 "KEGG COMPOUND" is_a: CHEBI:49104 is_a: CHEBI:26948 [Term] id: CHEBI:7610 name: (2E,6Z)-nona-2,6-dienal synonym: "(2E,6Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "(2E,6Z)-nona-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E,Z)-2,6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "2,6-Nonadienal, (2E,6Z)-" RELATED [KEGG COMPOUND:] synonym: "trans-2,cis-6-nonadienal" RELATED [NIST Chemistry WebBook:] synonym: "Nona-2,6-dienal" RELATED [KEGG COMPOUND:] synonym: "cucumber aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "violet leaf aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C9H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CC\\C=C/CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+" RELATED InChI [ChEBI:] xref: Beilstein:1720979 "Beilstein Registry Number" xref: ChemIDplus:1720980 "Beilstein Registry Number" xref: ChemIDplus:557-48-2 "CAS Registry Number" xref: KEGG COMPOUND:557-48-2 "CAS Registry Number" xref: NIST Chemistry WebBook:557-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C08499 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:28452 name: 3-chloroacrylaldehyde alt_id: CHEBI:19983 alt_id: CHEBI:1473 is_a: CHEBI:36683 is_a: CHEBI:17478 [Term] id: CHEBI:27976 name: 2-Propyn-1-al alt_id: CHEBI:1271 alt_id: CHEBI:19772 is_a: CHEBI:17478 [Term] id: CHEBI:27852 name: 3,4-Dihydroxymandelaldehyde alt_id: CHEBI:19883 alt_id: CHEBI:1382 is_a: CHEBI:17478 [Term] id: CHEBI:28353 name: 4-Hydroxycinnamyl aldehyde alt_id: CHEBI:1863 alt_id: CHEBI:20407 is_a: CHEBI:17478 [Term] id: CHEBI:17998 name: 4-methylpentanal alt_id: CHEBI:1901 alt_id: CHEBI:20449 alt_id: CHEBI:44083 alt_id: CHEBI:12028 synonym: "4-Methyl valeraldehyde" RELATED [ChemIDplus:] synonym: "4-methylpentanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylpentanal" EXACT [KEGG COMPOUND:] synonym: "Isocaproaldehyde" RELATED [KEGG COMPOUND:] synonym: "Isohexanal" RELATED [KEGG COMPOUND:] synonym: "4-methylpentanal" EXACT [IntEnz:] synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1119-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C02373 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:15343 name: acetaldehyde alt_id: CHEBI:2383 alt_id: CHEBI:22158 alt_id: CHEBI:40533 alt_id: CHEBI:13703 synonym: "Acetaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "Azetaldehyd" RELATED [ChEBI:] synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "ethyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Acetaldehyde" EXACT [KEGG COMPOUND:] synonym: "Ethanal" RELATED [KEGG COMPOUND:] synonym: "acetaldehydes" RELATED [ChEBI:] synonym: "ACETALDEHYDE" EXACT [MSDchem:] synonym: "acetaldehyde" EXACT [IntEnz:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O/c1-2-3/h2H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:505984 "Beilstein Registry Number" xref: ChemIDplus:75-07-0 "CAS Registry Number" xref: Gmelin:779 "Gmelin Registry Number" xref: KEGG COMPOUND:75-07-0 "CAS Registry Number" xref: KEGG COMPOUND:C00084 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-07-0 "CAS Registry Number" xref: UM-BBD:c0160 "UM-BBD compID" xref: MSDchem:ACU "MSDchem" is_a: CHEBI:17478 [Term] id: CHEBI:38535 name: acetaldehyde hydrazone synonym: "CH3-CH=N-NH2" RELATED [IUPAC:] synonym: "acetaldehyde hydrazone" EXACT [IUPAC:] synonym: "ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=NN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:906726 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:38532 [Term] id: CHEBI:38536 name: acetaldehyde (E)-hydrazone synonym: "(1E)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1E)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N/N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+" RELATED InChI [ChEBI:] xref: Beilstein:2202979 "Beilstein Registry Number" is_a: CHEBI:38535 [Term] id: CHEBI:38538 name: acetaldehyde (Z)-hydrazone synonym: "(1Z)-acetaldehyde hydrazone" RELATED [IUPAC:] synonym: "(1Z)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=N\\N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-" RELATED InChI [ChEBI:] xref: Beilstein:3080092 "Beilstein Registry Number" is_a: CHEBI:38535 [Term] id: CHEBI:48697 name: alpha-campholenaldehyde synonym: "(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde" RELATED [ChemIDplus:] synonym: "2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "alpha-Campholenaldehyde" EXACT [ChemIDplus:] synonym: "campholenic aldehyde" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:91819-58-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:15343 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48713 name: 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde synonym: "2-(2,2,3-trimethylcyclopent-3-en-1-yl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "methylencamphoraldehyde" RELATED [Patent:] synonym: "C11H16O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C(=C)C1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_functional_parent CHEBI:15368 relationship: has_functional_parent CHEBI:48697 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:49150 name: (R)-alpha-campholenaldehyde synonym: "(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "(R)-(+)-campholenic aldehyde" RELATED [ChEBI:] synonym: "(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde" RELATED [ChemIDplus:] synonym: "[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Campholenal" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)C[C@H]1CC=C(C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042103 "Beilstein Registry Number" xref: ChemIDplus:4501-58-0 "CAS Registry Number" is_a: CHEBI:48697 [Term] id: CHEBI:48814 name: trichloroacetaldehyde alt_id: CHEBI:34621 alt_id: CHEBI:48812 synonym: "2,2,2-trichloroethanal" RELATED [NIST Chemistry WebBook:] synonym: "Chloral" RELATED [KEGG COMPOUND:] synonym: "Trichloroacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "trichloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "TRI-CHLORO-ACETALDEHYDE" RELATED [MSDchem:] synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HCl3O/c3-2(4,5)1-6/h1H" RELATED InChI [ChEBI:] xref: Beilstein:506422 "Beilstein Registry Number" xref: ChemIDplus:75-87-6 "CAS Registry Number" xref: KEGG COMPOUND:75-87-6 "CAS Registry Number" xref: NIST Chemistry WebBook:75-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C14866 "KEGG COMPOUND" xref: MSDchem:CLX "MSDchem" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:36683 [Term] id: CHEBI:14272 name: fluoroacetaldehyde synonym: "fluoroacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoroacetaldehyde" EXACT [IntEnz:] synonym: "C2H3FO" RELATED FORMULA [ChemIDplus:] synonym: "FCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3FO/c3-1-2-4/h2H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1544-46-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:15343 is_a: CHEBI:37143 [Term] id: CHEBI:27871 name: chloroacetaldehyde alt_id: CHEBI:23122 alt_id: CHEBI:3621 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:18124 name: phosphonoacetaldehyde alt_id: CHEBI:11653 alt_id: CHEBI:8155 alt_id: CHEBI:26070 alt_id: CHEBI:14823 synonym: "(2-oxoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phosphonoacetaldehyde" RELATED [IntEnz:] synonym: "2-Phosphonoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H5O4P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 relationship: has_functional_parent CHEBI:15343 [Term] id: CHEBI:15368 name: acrolein alt_id: CHEBI:13720 alt_id: CHEBI:2434 alt_id: CHEBI:22214 synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "acrolein" EXACT [IntEnz:] synonym: "Acrolein" EXACT [KEGG COMPOUND:] synonym: "Acrylaldehyde" RELATED [KEGG COMPOUND:] synonym: "Acrylic aldehyde" RELATED [KEGG COMPOUND:] synonym: "Propenal" RELATED [KEGG COMPOUND:] synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C01471 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:22492 name: amino aldehydes is_a: CHEBI:17478 [Term] id: CHEBI:17628 name: aminoacetaldehyde alt_id: CHEBI:2647 alt_id: CHEBI:42833 alt_id: CHEBI:13766 alt_id: CHEBI:22486 synonym: "aminoacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "aminoacetaldehyde" EXACT [IntEnz:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO/c3-1-2-4/h2H,1,3H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06735 "KEGG COMPOUND" is_a: CHEBI:22492 [Term] id: CHEBI:27390 name: omega-Aminoaldehyde alt_id: CHEBI:10612 alt_id: CHEBI:25687 is_a: CHEBI:22492 [Term] id: CHEBI:46907 name: piperazine-1-carbaldehydes is_a: CHEBI:22492 is_a: CHEBI:46917 [Term] id: CHEBI:45724 name: 4-(4-\{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl\}phenyl)piperazine-1-carbaldehyde is_a: CHEBI:46907 is_a: CHEBI:46848 is_a: CHEBI:38459 [Term] id: CHEBI:44477 name: 4-methylpiperazine-1-carbaldehyde is_a: CHEBI:46907 is_a: CHEBI:46920 [Term] id: CHEBI:33855 name: arenecarbaldehydes alt_id: CHEBI:13819 alt_id: CHEBI:22621 alt_id: CHEBI:2832 synonym: "arenecarbaldehyde" RELATED [ChEBI:] synonym: "an aromatic aldehyde" RELATED [IntEnz:] synonym: "Aromatic aldehyde" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00193 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:8240 name: piperonal synonym: "1,3-benzodioxole-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-benzodioxole-5-carboxaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3,4-(methylenedioxy)benzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxybenzaldehyde methylene ketal" RELATED [NIST Chemistry WebBook:] synonym: "3,4-methylenedioxybenzaldehyde" RELATED [ChemIDplus:] synonym: "5-formyl-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "Piperonal" EXACT [KEGG COMPOUND:] synonym: "heliotropin" RELATED [NIST Chemistry WebBook:] synonym: "heliotropine" RELATED [NIST Chemistry WebBook:] synonym: "piperonaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "piperonyl aldehyde" RELATED [ChemIDplus:] synonym: "piperonylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "protocatechuic aldehyde methylene ether" RELATED [NIST Chemistry WebBook:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:120-57-0 "CAS Registry Number" xref: KEGG COMPOUND:120-57-0 "CAS Registry Number" xref: NIST Chemistry WebBook:120-57-0 "CAS Registry Number" xref: Beilstein:131691 "Beilstein Registry Number" xref: Gmelin:4186 "Gmelin Registry Number" xref: KEGG COMPOUND:C10812 "KEGG COMPOUND" is_a: CHEBI:38298 is_a: CHEBI:33855 [Term] id: CHEBI:43623 name: 1,3-thiazole-2-carbaldehyde is_a: CHEBI:38418 is_a: CHEBI:33855 [Term] id: CHEBI:22698 name: benzaldehydes is_a: CHEBI:33855 [Term] id: CHEBI:28105 name: 4-chlorobenzaldehyde alt_id: CHEBI:1802 alt_id: CHEBI:20332 is_a: CHEBI:36683 is_a: CHEBI:22698 [Term] id: CHEBI:17605 name: 2-formylbenzoic acid alt_id: CHEBI:19497 alt_id: CHEBI:1037 alt_id: CHEBI:11538 synonym: "2-formylbenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "o-formylbenzoic acid" RELATED [ChEBI:] synonym: "2-Carboxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Phthalaldehydic acid" RELATED [KEGG COMPOUND:] synonym: "o-Formylbenzoic acid" RELATED [KEGG COMPOUND:] synonym: "2-formylbenzoic acid" EXACT [IntEnz:] synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChEBI:c0448 "UM-BBD compID" xref: KEGG COMPOUND:119-67-5 "CAS Registry Number" xref: KEGG COMPOUND:C03057 "KEGG COMPOUND" is_a: CHEBI:22698 [Term] id: CHEBI:18033 name: 2-formylphenylformamide alt_id: CHEBI:11576 alt_id: CHEBI:19581 alt_id: CHEBI:1100 synonym: "2-formylphenylformamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-formylaminobenzaldehyde" RELATED [IntEnz:] synonym: "2-Formylaminobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NC1=C(C=CC=C1)C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03574 "KEGG COMPOUND" is_a: CHEBI:22698 [Term] id: CHEBI:27396 name: 3-Acetyl-6-methoxybenzaldehyde alt_id: CHEBI:1443 alt_id: CHEBI:19953 is_a: CHEBI:22698 [Term] id: CHEBI:18346 name: vanillin alt_id: CHEBI:48387 alt_id: CHEBI:15302 alt_id: CHEBI:20380 alt_id: CHEBI:1842 synonym: "3-methoxy-4-hydroxybenzaldehyde" RELATED [UM-BBD:] synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-m-anisaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxy-m-methoxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "p-vanillin" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-2-methoxyphenol" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus:] synonym: "methylprotocatechuic aldehyde" RELATED [ChemIDplus:] synonym: "vaniline" RELATED [ChEBI:] synonym: "vanillaldehyde" RELATED [ChemIDplus:] synonym: "vanillic aldehyde" RELATED [ChemIDplus:] synonym: "vanillin" EXACT [IntEnz:] synonym: "4-Hydroxy-3-methoxy-benzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-3-methoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Vanillaldehyde" RELATED [KEGG COMPOUND:] synonym: "Vanillin" EXACT [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1=CC(OC)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:121-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:121-33-5 "CAS Registry Number" xref: Gmelin:3596 "Gmelin Registry Number" xref: Beilstein:472792 "Beilstein Registry Number" xref: ChemIDplus:121-33-5 "CAS Registry Number" xref: ChEBI:c0193 "UM-BBD compID" xref: KEGG COMPOUND:121-33-5 "CAS Registry Number" xref: KEGG COMPOUND:C00755 "KEGG COMPOUND" is_a: CHEBI:35617 is_a: CHEBI:22586 is_a: CHEBI:35623 is_a: CHEBI:22698 [Term] id: CHEBI:48385 name: 5-nitrovanillin synonym: "3-methoxy-4-hydroxy-5-nitrobenzaldehyde" RELATED [Patent:] synonym: "4-hydroxy-3-methoxy-5-nitro-benzaldehyde" RELATED [ChemIDplus:] synonym: "4-hydroxy-3-methoxy-5-nitrobenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1973746 "Beilstein Registry Number" xref: ChemIDplus:6635-20-7 "CAS Registry Number" xref: Patent:WO2005063693 "Patent" relationship: has_functional_parent CHEBI:18346 [Term] id: CHEBI:48408 name: ethyl vanillin alt_id: CHEBI:31579 alt_id: CHEBI:48389 synonym: "3-ethoxy-4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethyl vanillin" EXACT [KEGG DRUG:] synonym: "2-Ethoxy-4-formylphenol" RELATED [ChemIDplus:] synonym: "3-ethoxyprotocatechualdehyde" RELATED [ChemIDplus:] synonym: "bourbonal" RELATED [ChemIDplus:] synonym: "ethyl protal" RELATED [ChemIDplus:] synonym: "vanilal" RELATED [ChemIDplus:] synonym: "C9H10O3" RELATED FORMULA [KEGG DRUG:] synonym: "[H]C(=O)c1ccc(O)c(OCC)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1073761 "Beilstein Registry Number" xref: NIST Chemistry WebBook:121-32-4 "CAS Registry Number" xref: KEGG DRUG:D01086 "KEGG DRUG" xref: ChemIDplus:121-32-4 "CAS Registry Number" is_a: CHEBI:35617 relationship: has_functional_parent CHEBI:18346 [Term] id: CHEBI:17169 name: benzaldehyde alt_id: CHEBI:13875 alt_id: CHEBI:3019 alt_id: CHEBI:22697 synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "benzaldehyde" EXACT [IntEnz:] synonym: "Benzaldehyde" EXACT [KEGG COMPOUND:] synonym: "Benzoic aldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:100-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00261 "KEGG COMPOUND" xref: ChEBI:c0279 "UM-BBD compID" is_a: CHEBI:22698 [Term] id: CHEBI:28756 name: Eutypine alt_id: CHEBI:24010 alt_id: CHEBI:4945 is_a: CHEBI:22698 [Term] id: CHEBI:24673 name: hydroxybenzaldehyde synonym: "formylphenol" RELATED [ChEBI:] synonym: "hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28777-87-9 "CAS Registry Number" is_a: CHEBI:22698 [Term] id: CHEBI:16207 name: 3-hydroxybenzaldehyde alt_id: CHEBI:20062 alt_id: CHEBI:11827 alt_id: CHEBI:1537 synonym: "3-formylphenol" RELATED [ChemIDplus:] synonym: "3-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "m-formylphenol" RELATED [ChEBI:] synonym: "m-hydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "meta-hydroxybenzaldehyde" RELATED [ChemIDplus:] synonym: "3-hydroxybenzaldehyde" EXACT [IntEnz:] synonym: "3-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1cccc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:100-83-4 "CAS Registry Number" xref: Beilstein:507099 "Beilstein Registry Number" xref: Gmelin:602042 "Gmelin Registry Number" xref: NIST Chemistry WebBook:100-83-4 "CAS Registry Number" xref: UM-BBD:c0055 "UM-BBD compID" xref: KEGG COMPOUND:100-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C03067 "KEGG COMPOUND" is_a: CHEBI:24673 [Term] id: CHEBI:17597 name: 4-hydroxybenzaldehyde alt_id: CHEBI:20396 alt_id: CHEBI:43009 alt_id: CHEBI:1857 alt_id: CHEBI:12002 synonym: "4-formylphenol" RELATED [ChemIDplus:] synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "p-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "P-HYDROXYBENZALDEHYDE" RELATED [MSDchem:] synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:] synonym: "p-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-hydroxybenzaldehyde" EXACT [IntEnz:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" RELATED InChI [ChEBI:] xref: ChemIDplus:123-08-0 "CAS Registry Number" xref: Beilstein:471352 "Beilstein Registry Number" xref: Gmelin:82654 "Gmelin Registry Number" xref: NIST Chemistry WebBook:123-08-0 "CAS Registry Number" xref: UM-BBD:c0285 "UM-BBD compID" xref: MSDchem:HBA "MSDchem" xref: KEGG COMPOUND:123-08-0 "CAS Registry Number" xref: KEGG COMPOUND:C00633 "KEGG COMPOUND" is_a: CHEBI:24673 [Term] id: CHEBI:16008 name: salicylaldehyde alt_id: CHEBI:49777 alt_id: CHEBI:26593 alt_id: CHEBI:9005 alt_id: CHEBI:15060 synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "o-formylphenol" RELATED [NIST Chemistry WebBook:] synonym: "Salicylaldehyd" RELATED [ChEBI:] synonym: "Salizylaldehyd" RELATED [ChEBI:] synonym: "salicylal" RELATED [NIST Chemistry WebBook:] synonym: "Salicylaldehyde" EXACT [KEGG COMPOUND:] synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "salicylaldehyde" EXACT [IntEnz:] synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI:] xref: Gmelin:3273 "Gmelin Registry Number" xref: Beilstein:471388 "Beilstein Registry Number" xref: ChemIDplus:90-02-8 "CAS Registry Number" xref: NIST Chemistry WebBook:90-02-8 "CAS Registry Number" xref: UM-BBD:c0337 "UM-BBD compID" xref: KEGG COMPOUND:90-02-8 "CAS Registry Number" xref: KEGG COMPOUND:C06202 "KEGG COMPOUND" is_a: CHEBI:24673 [Term] id: CHEBI:20550 name: 5-aminosalicylaldehyde relationship: has_functional_parent CHEBI:16008 [Term] id: CHEBI:20110 name: 3-methylsalicylaldehyde synonym: "2-hydroxy-3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8O2" RELATED FORMULA [UM-BBD:] synonym: "[H]C(=O)c1cccc(C)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1099377 "Beilstein Registry Number" xref: UM-BBD:824-42-0 "CAS Registry Number" xref: UM-BBD:c0718 "UM-BBD compID" relationship: has_functional_parent CHEBI:16008 [Term] id: CHEBI:20414 name: 4-hydroxymethylsalicylaldehyde relationship: has_functional_parent CHEBI:16008 [Term] id: CHEBI:27020 name: tolualdehydes is_a: CHEBI:22698 [Term] id: CHEBI:27434 name: 2-Methylbenzaldehyde alt_id: CHEBI:1197 alt_id: CHEBI:19689 is_a: CHEBI:27020 [Term] id: CHEBI:28476 name: 3-Methylbenzaldehyde alt_id: CHEBI:1592 alt_id: CHEBI:20122 is_a: CHEBI:27020 [Term] id: CHEBI:28671 name: p-Cumic aldehyde alt_id: CHEBI:25824 alt_id: CHEBI:10623 is_a: CHEBI:27020 [Term] id: CHEBI:28617 name: p-Tolualdehyde alt_id: CHEBI:25831 alt_id: CHEBI:10632 is_a: CHEBI:27020 [Term] id: CHEBI:50196 name: dihydroxybenzaldehyde synonym: "dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:22698 [Term] id: CHEBI:50197 name: 2,3-dihydroxybenzaldehyde alt_id: CHEBI:39754 alt_id: CHEBI:50195 synonym: "2,3-DIHYDROXYBENZALDEHYDE" EXACT [MSDchem:] synonym: "2,3-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydroxybenzaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "o-pyrocatechualdehyde" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:2041781 "Beilstein Registry Number" xref: Gmelin:464793 "Gmelin Registry Number" xref: MSDchem:23A "MSDchem" xref: ChemIDplus:24677-78-9 "CAS Registry Number" xref: NIST Chemistry WebBook:24677-78-9 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50198 name: 2,4-dihydroxybenzaldehyde synonym: "2,4-Dihydroxybenzaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "2,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "4-formylresorcinol" RELATED [ChemIDplus:] synonym: "4-hydroxysalicylaldehyde" RELATED [ChemIDplus:] synonym: "beta-resorcaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcylaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-resorcylic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Gmelin:218304 "Gmelin Registry Number" xref: Beilstein:878548 "Beilstein Registry Number" xref: ChemIDplus:95-01-2 "CAS Registry Number" xref: NIST Chemistry WebBook:95-01-2 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:28508 name: 2,5-dihydroxybenzaldehyde alt_id: CHEBI:50203 alt_id: CHEBI:5322 alt_id: CHEBI:24217 synonym: "gentisaldehyde" RELATED [ChemIDplus:] synonym: "2,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Gentisate aldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1cc(O)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1194-98-5 "CAS Registry Number" xref: Beilstein:1363961 "Beilstein Registry Number" xref: Gmelin:218296 "Gmelin Registry Number" xref: KEGG COMPOUND:C05585 "KEGG COMPOUND" xref: ChemIDplus:1194-98-5 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50204 name: 3,5-dihydroxybenzaldehyde synonym: "3,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1cc(O)cc(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:1930147 "Beilstein Registry Number" xref: ChemIDplus:26153-38-8 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50205 name: 3,4-dihydroxybenzaldehyde synonym: "1,2-dihydroxy-4-formylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydroxybenzenecarbonal" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-1,2-benzenediol" RELATED [NIST Chemistry WebBook:] synonym: "4-formyl-1,2-dihydroxybenzene" RELATED [ChemIDplus:] synonym: "protocatechualdehyde" RELATED [ChemIDplus:] synonym: "protocatechuic aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Gmelin:123001 "Gmelin Registry Number" xref: ChemIDplus:139-85-5 "CAS Registry Number" xref: NIST Chemistry WebBook:139-85-5 "CAS Registry Number" xref: Beilstein:774381 "Beilstein Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:50206 name: 2,6-dihydroxybenzaldehyde synonym: "2,6-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(O)cccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:2081489 "Beilstein Registry Number" xref: ChemIDplus:387-46-2 "CAS Registry Number" is_a: CHEBI:50196 [Term] id: CHEBI:25468 name: naphthaldehydes is_a: CHEBI:33855 [Term] id: CHEBI:28091 name: 1-Hydroxy-2-naphthaldehyde alt_id: CHEBI:19048 alt_id: CHEBI:633 is_a: CHEBI:25468 [Term] id: CHEBI:19071 name: 1-naphthaldehyde is_a: CHEBI:25468 [Term] id: CHEBI:19721 name: 2-naphthaldehyde is_a: CHEBI:25468 [Term] id: CHEBI:27949 name: sinapoyl aldehyde alt_id: CHEBI:26684 alt_id: CHEBI:9153 synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" RELATED [ChEBI:] synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" RELATED [ChemIDplus:] synonym: "sinapyl aldehyde" RELATED [ChemIDplus:] synonym: "Sinapaldehyde" RELATED [KEGG COMPOUND:] synonym: "Sinapoyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\C1=CC(OC)=C(O)C(OC)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" RELATED InChI [ChEBI:] xref: Beilstein:2215799 "Beilstein Registry Number" xref: ChemIDplus:4206-58-0 "CAS Registry Number" xref: KEGG COMPOUND:4206-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C05610 "KEGG COMPOUND" is_a: CHEBI:33855 [Term] id: CHEBI:17098 name: veratraldehyde alt_id: CHEBI:15306 alt_id: CHEBI:27280 alt_id: CHEBI:9950 synonym: "3,4-dimethoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "veratraldehyde" EXACT [IntEnz:] synonym: "3,4-dimethoxybenzaldehyde" RELATED [ChEBI:] synonym: "3,4-Dimethoxybenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "Veratraldehyde" EXACT [KEGG COMPOUND:] synonym: "Veratric aldehyde" RELATED [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C=C(C=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:120-14-9 "CAS Registry Number" xref: KEGG COMPOUND:C02201 "KEGG COMPOUND" is_a: CHEBI:33855 [Term] id: CHEBI:27608 name: beta-Aminopropion aldehyde alt_id: CHEBI:10350 alt_id: CHEBI:22830 is_a: CHEBI:17478 [Term] id: CHEBI:15710 name: betaine aldehyde alt_id: CHEBI:41256 alt_id: CHEBI:13896 alt_id: CHEBI:22859 alt_id: CHEBI:3074 synonym: "N,N,N-trimethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "BETAINE ALDEHYDE" EXACT [MSDchem:] synonym: "betaine aldehyde" EXACT [IntEnz:] synonym: "Betaine aldehyde" EXACT [KEGG COMPOUND:] synonym: "C5H12NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1748566 "Beilstein Registry Number" xref: ChemIDplus:7418-61-3 "CAS Registry Number" xref: MSDchem:BTL "MSDchem" xref: KEGG COMPOUND:C00576 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:22939 name: butanals is_a: CHEBI:17478 [Term] id: CHEBI:16671 name: 4-guanidinobutanal alt_id: CHEBI:20370 alt_id: CHEBI:11989 alt_id: CHEBI:1832 synonym: "1-(4-oxobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-oxobutyl)guanidine" RELATED [IUPAC:] synonym: "4-guanidinobutanal" EXACT [IntEnz:] synonym: "4-Guanidinobutanal" EXACT [KEGG COMPOUND:] synonym: "C5H11N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)" RELATED InChI [ChEBI:] xref: Beilstein:14049-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C02647 "KEGG COMPOUND" is_a: CHEBI:22939 [Term] id: CHEBI:18020 name: 4-trimethylammoniobutanal alt_id: CHEBI:12046 alt_id: CHEBI:20483 alt_id: CHEBI:1940 synonym: "N,N,N-trimethyl-4-oxobutan-1-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "4-trimethylammoniobutanal" EXACT [IntEnz:] synonym: "4-Trimethylammoniobutanal" EXACT [KEGG COMPOUND:] synonym: "C7H16NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:64595-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C01149 "KEGG COMPOUND" is_a: CHEBI:22939 [Term] id: CHEBI:22497 name: aminobutanals is_a: CHEBI:22939 [Term] id: CHEBI:20287 name: 4-(3-aminopropyl)aminobutyraldehyde is_a: CHEBI:22497 [Term] id: CHEBI:17769 name: 4-aminobutanal alt_id: CHEBI:20316 alt_id: CHEBI:11960 alt_id: CHEBI:1785 synonym: "4-aminobutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-butyraldehyde" RELATED [ChEBI:] synonym: "4-Aminobutanal" EXACT [KEGG COMPOUND:] synonym: "4-Aminobutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "Butyraldehyde, 4-amino-" RELATED [KEGG COMPOUND:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00555 "KEGG COMPOUND" is_a: CHEBI:22497 [Term] id: CHEBI:15743 name: butanal alt_id: CHEBI:3233 alt_id: CHEBI:13923 alt_id: CHEBI:22938 synonym: "butanal" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanal" EXACT [KEGG COMPOUND:] synonym: "Butyraldehyde" RELATED [KEGG COMPOUND:] synonym: "butanal" EXACT [IntEnz:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:123-72-8 "CAS Registry Number" xref: KEGG COMPOUND:C01412 "KEGG COMPOUND" is_a: CHEBI:22939 [Term] id: CHEBI:24682 name: hydroxybutanals is_a: CHEBI:22939 [Term] id: CHEBI:20400 name: 4-hydroxybutanal is_a: CHEBI:24682 [Term] id: CHEBI:25282 name: methylbutanals is_a: CHEBI:22939 [Term] id: CHEBI:16182 name: 2-methylbutanal alt_id: CHEBI:19692 alt_id: CHEBI:11615 alt_id: CHEBI:1200 synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbutyraldehyde" RELATED [ChEBI:] synonym: "2-methylbutanal" EXACT [IntEnz:] synonym: "2-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "2-Methylbutyraldehyde" RELATED [KEGG COMPOUND:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:96-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C02223 "KEGG COMPOUND" is_a: CHEBI:25282 [Term] id: CHEBI:16638 name: 3-methylbutanal alt_id: CHEBI:20124 alt_id: CHEBI:1595 alt_id: CHEBI:11854 synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyraldehyde" RELATED [ChEBI:] synonym: "beta-Methylbutanal" RELATED [NIST Chemistry WebBook:] synonym: "Isoamyl aldehyde" RELATED [ChemIDplus:] synonym: "Isopentaldehyde" RELATED [ChemIDplus:] synonym: "Isovaleral" RELATED [ChemIDplus:] synonym: "Isovalerylaldehyde" RELATED [ChemIDplus:] synonym: "iso-C4H9CHO" RELATED [NIST Chemistry WebBook:] synonym: "3-Methylbutanal" EXACT [KEGG COMPOUND:] synonym: "Isovaleraldehyde" RELATED [KEGG COMPOUND:] synonym: "3-methylbutanal" EXACT [IntEnz:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:590-86-3 "CAS Registry Number" xref: Beilstein:773692 "Beilstein Registry Number" xref: KEGG COMPOUND:590-86-3 "CAS Registry Number" xref: KEGG COMPOUND:C07329 "KEGG COMPOUND" is_a: CHEBI:25282 [Term] id: CHEBI:41263 name: 4-piperidin-4-ylbutanal is_a: CHEBI:22939 is_a: CHEBI:26151 [Term] id: CHEBI:22968 name: butynals is_a: CHEBI:17478 [Term] id: CHEBI:28180 name: 3-Butyn-1-al alt_id: CHEBI:19968 alt_id: CHEBI:1459 is_a: CHEBI:22968 [Term] id: CHEBI:16711 name: 4-hydroxybut-2-ynal alt_id: CHEBI:11992 alt_id: CHEBI:20373 alt_id: CHEBI:1835 synonym: "4-hydroxybut-2-ynal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-2-butynal" RELATED [IntEnz:] synonym: "4-Hydroxy-2-butynal" RELATED [KEGG COMPOUND:] synonym: "C4H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C#CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2" RELATED InChI [ChEBI:] xref: Beilstein:1699178 "Beilstein Registry Number" xref: KEGG COMPOUND:C02648 "KEGG COMPOUND" is_a: CHEBI:22968 [Term] id: CHEBI:23245 name: cinnamaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:28323 name: Caffeic aldehyde alt_id: CHEBI:3294 alt_id: CHEBI:22981 is_a: CHEBI:23245 [Term] id: CHEBI:16731 name: cinnamaldehyde alt_id: CHEBI:13994 alt_id: CHEBI:3709 alt_id: CHEBI:23244 synonym: "3-phenylacrylaldehyde" RELATED [ChEBI:] synonym: "3-phenylprop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "cinnamaldehyde" EXACT [IntEnz:] synonym: "Cinnamaldehyde" EXACT [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C\\C=C\\C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:104-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C00903 "KEGG COMPOUND" is_a: CHEBI:23245 [Term] id: CHEBI:27952 name: p-Methoxycinnamaldehyde alt_id: CHEBI:10629 alt_id: CHEBI:25827 is_a: CHEBI:23245 [Term] id: CHEBI:23317 name: citrals is_a: CHEBI:17478 [Term] id: CHEBI:23316 name: citral synonym: "3,7-dimethyl-2,6-octadienal" RELATED [ChEBI:] synonym: "3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CCC(C)=CC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:23317 [Term] id: CHEBI:16980 name: geranial alt_id: CHEBI:24218 alt_id: CHEBI:5327 alt_id: CHEBI:14296 synonym: "(2E)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "Geranial" EXACT [KEGG COMPOUND:] synonym: "trans-Citral" RELATED [KEGG COMPOUND:] synonym: "geranial" EXACT [IntEnz:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:141-27-5 "CAS Registry Number" xref: KEGG COMPOUND:5392-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C01499 "KEGG COMPOUND" is_a: CHEBI:23317 [Term] id: CHEBI:29020 name: neral alt_id: CHEBI:25502 alt_id: CHEBI:10483 synonym: "(2Z)-3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-citral" RELATED [ChEBI:] synonym: "Neral" EXACT [KEGG COMPOUND:] synonym: "cis-Citral" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC\\C(C)=C/C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:106-26-3 "CAS Registry Number" xref: KEGG COMPOUND:C09847 "KEGG COMPOUND" is_a: CHEBI:23317 [Term] id: CHEBI:27819 name: Clavulanate-9-aldehyde alt_id: CHEBI:23327 alt_id: CHEBI:3735 is_a: CHEBI:17478 [Term] id: CHEBI:16547 name: coniferyl aldehyde alt_id: CHEBI:3859 alt_id: CHEBI:23372 alt_id: CHEBI:14018 synonym: "3-(4-hydroxy-3-methoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-methoxycinnamaldehyde" RELATED [KEGG COMPOUND:] synonym: "Coniferaldehyde" RELATED [KEGG COMPOUND:] synonym: "Coniferyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "Ferulaldehyde" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-methoxycinnamaldehyde" RELATED [ChEBI:] synonym: "coniferyl aldehyde" EXACT [IntEnz:] synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(\\C=C\\C=O)=CC=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:458-36-6 "CAS Registry Number" xref: KEGG COMPOUND:C02666 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:16842 name: formaldehyde alt_id: CHEBI:14274 alt_id: CHEBI:5142 alt_id: CHEBI:24077 synonym: "FORMALDEHYDE" EXACT [MSDchem:] synonym: "Formaldehyd" RELATED [NIST Chemistry WebBook:] synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formaldehyde" EXACT [IntEnz:] synonym: "Formaldehyde" EXACT [KEGG COMPOUND:] synonym: "Formalin" RELATED [KEGG COMPOUND:] synonym: "Methanal" RELATED [KEGG COMPOUND:] synonym: "Methylene oxide" RELATED [KEGG COMPOUND:] synonym: "Oxomethane" RELATED [KEGG COMPOUND:] synonym: "Oxomethylene" RELATED [KEGG COMPOUND:] synonym: "CH2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O/c1-2/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1209228 "Beilstein Registry Number" xref: Gmelin:445 "Gmelin Registry Number" xref: ChemIDplus:50-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:50-00-0 "CAS Registry Number" xref: KEGG COMPOUND:50-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C00067 "KEGG COMPOUND" xref: MSDchem:FLH "MSDchem" xref: UM-BBD:c0122 "UM-BBD compID" is_a: CHEBI:17478 [Term] id: CHEBI:30152 name: carbonylidene group synonym: "=C=O" RELATED [IUPAC:] synonym: "carbonylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16842 [Term] id: CHEBI:29365 name: phosgene synonym: "COCl2" RELATED [IUPAC:] synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosgene" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl2O" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl2O/c2-1(3)4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:75-44-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16842 [Term] id: CHEBI:24387 name: glycolaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:15976 name: 3-indoleglycolaldehyde alt_id: CHEBI:1560 alt_id: CHEBI:11842 alt_id: CHEBI:20087 synonym: "hydroxy(1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Indoleglycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "3-indoleglycolaldehyde" EXACT [IntEnz:] synonym: "3-indolylglycolaldehyde" RELATED [ChEBI:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(O)C1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03230 "KEGG COMPOUND" is_a: CHEBI:24387 [Term] id: CHEBI:27932 name: 3-Methoxy-4-hydroxyphenylglycolaldehyde alt_id: CHEBI:20108 alt_id: CHEBI:1577 is_a: CHEBI:24387 [Term] id: CHEBI:17071 name: glycolaldehyde alt_id: CHEBI:5474 alt_id: CHEBI:24386 alt_id: CHEBI:14347 synonym: "hydroxyacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolaldehyde" EXACT [KEGG COMPOUND:] synonym: "Hydroxyacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "glycolaldehyde" EXACT [IntEnz:] synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:141-46-8 "CAS Registry Number" xref: KEGG COMPOUND:C00266 "KEGG COMPOUND" is_a: CHEBI:24387 [Term] id: CHEBI:24547 name: hexadecenals is_a: CHEBI:17478 [Term] id: CHEBI:17585 name: trans-hexadec-2-enal alt_id: CHEBI:1288 alt_id: CHEBI:11490 alt_id: CHEBI:19791 synonym: "(2E)-hexadec-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-trans-Hexadecenal" RELATED [KEGG COMPOUND:] synonym: "2-trans-hexadecenal" RELATED [IntEnz:] synonym: "2-trans-hexadecenal" RELATED [ChEBI:] synonym: "C16H30O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)\\C=C\\CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02788 "KEGG COMPOUND" is_a: CHEBI:24547 [Term] id: CHEBI:24551 name: hexadienals is_a: CHEBI:17478 [Term] id: CHEBI:17546 name: (2Z)-5-isopropyl-2-methylhexa-2,5-dienal alt_id: CHEBI:18813 alt_id: CHEBI:11080 alt_id: CHEBI:452 synonym: "(2Z)-2,6-dimethyl-5-methylidenehept-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-methyl-5-isopropylhexa-2,5-dienal" RELATED [IntEnz:] synonym: "(Z)-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienal" RELATED [KEGG COMPOUND:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=C)C\\C=C(\\C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-" RELATED InChI [ChEBI:] xref: ChEBI:c0680 "UM-BBD compID" xref: KEGG COMPOUND:112164-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C04435 "KEGG COMPOUND" is_a: CHEBI:24551 [Term] id: CHEBI:27049 name: trans-2-methyl-5-isopropylhexa-2,5-dienal is_a: CHEBI:24551 [Term] id: CHEBI:24578 name: hexenals is_a: CHEBI:17478 [Term] id: CHEBI:19591 name: 2-hexenals is_a: CHEBI:24578 [Term] id: CHEBI:28913 name: Leaf aldehyde alt_id: CHEBI:18539 alt_id: CHEBI:6399 is_a: CHEBI:19591 [Term] id: CHEBI:18554 name: (2Z)-hexenal is_a: CHEBI:19591 [Term] id: CHEBI:20030 name: 3-hexenals is_a: CHEBI:24578 [Term] id: CHEBI:23292 name: cis-3-hexenal is_a: CHEBI:20030 [Term] id: CHEBI:24671 name: hydroxyaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:24960 name: ketoaldehydes is_a: CHEBI:17478 [Term] id: CHEBI:27659 name: 2-oxo aldehydes alt_id: CHEBI:1248 alt_id: CHEBI:19739 alt_id: CHEBI:13595 synonym: "2-Oxoaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-oxoaldehyde" RELATED [IntEnz:] synonym: "C2HO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00538 "KEGG COMPOUND" is_a: CHEBI:24960 [Term] id: CHEBI:17158 name: methylglyoxal alt_id: CHEBI:11643 alt_id: CHEBI:25303 alt_id: CHEBI:6875 alt_id: CHEBI:14599 synonym: "1,2-propanedione" RELATED [NIST Chemistry WebBook:] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus:] synonym: "alpha-ketopropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "CH3COCHO" RELATED [NIST Chemistry WebBook:] synonym: "acetylformaldehyde" RELATED [ChemIDplus:] synonym: "acetylformyl" RELATED [NIST Chemistry WebBook:] synonym: "2-Ketopropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "2-Oxopropanal" RELATED [KEGG COMPOUND:] synonym: "Methylglyoxal" EXACT [KEGG COMPOUND:] synonym: "Pyruvaldehyde" RELATED [KEGG COMPOUND:] synonym: "Pyruvic aldehyde" RELATED [KEGG COMPOUND:] synonym: "methylglyoxal" EXACT [IntEnz:] synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:78-98-8 "CAS Registry Number" xref: Beilstein:906750 "Beilstein Registry Number" xref: ChemIDplus:78-98-8 "CAS Registry Number" xref: KEGG COMPOUND:78-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C00546 "KEGG COMPOUND" is_a: CHEBI:27659 is_a: CHEBI:26282 [Term] id: CHEBI:27676 name: L-Histidinal alt_id: CHEBI:6239 alt_id: CHEBI:21323 is_a: CHEBI:17478 [Term] id: CHEBI:27733 name: Lilac aldehyde alt_id: CHEBI:6460 alt_id: CHEBI:25038 synonym: "[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:17478 [Term] id: CHEBI:25074 name: long-chain aldehydes is_a: CHEBI:17478 [Term] id: CHEBI:17034 name: octadecanal alt_id: CHEBI:14679 alt_id: CHEBI:25628 alt_id: CHEBI:7722 synonym: "stearaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanal" EXACT [IntEnz:] synonym: "Octadecanal" EXACT [KEGG COMPOUND:] synonym: "C18H36O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:638-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C01838 "KEGG COMPOUND" is_a: CHEBI:17478 [Term] id: CHEBI:28235 name: p-Anisaldehyde alt_id: CHEBI:10619 alt_id: CHEBI:25819 is_a: CHEBI:17478 [Term] id: CHEBI:15421 name: perillyl aldehyde alt_id: CHEBI:8023 alt_id: CHEBI:25938 alt_id: CHEBI:14773 synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "p-mentha-1,8-dien-7-al" RELATED [NIST Chemistry WebBook:] synonym: "perillal" RELATED [NIST Chemistry WebBook:] synonym: "perillic aldehyde" RELATED [ChemIDplus:] synonym: "Perillaldehyde" RELATED [KEGG COMPOUND:] synonym: "Perillyl aldehyde" EXACT [KEGG COMPOUND:] synonym: "4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde" RELATED [ChEBI:] synonym: "perillylaldehyde" RELATED [ChEBI:] synonym: "perillyl aldehyde" EXACT [IntEnz:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1=CCC(CC1)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:2111-75-3 "CAS Registry Number" xref: KEGG COMPOUND:C02576 "KEGG COMPOUND" xref: ChemIDplus:2111-75-3 "CAS Registry Number" xref: UM-BBD:c0666 "UM-BBD compID" is_a: CHEBI:17478 is_a: CHEBI:27311 [Term] id: CHEBI:26282 name: propanals is_a: CHEBI:17478 [Term] id: CHEBI:18090 name: 3-aminopropanal alt_id: CHEBI:11758 alt_id: CHEBI:19966 alt_id: CHEBI:1455 synonym: "3-Aminopropionaldehyde" RELATED [ChemIDplus:] synonym: "3-aminopropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminopropanal" EXACT [IntEnz:] synonym: "3-Aminopropanal" EXACT [KEGG COMPOUND:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:352-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C02229 "KEGG COMPOUND" is_a: CHEBI:26282 [Term] id: CHEBI:17871 name: 3-hydroxypropanal alt_id: CHEBI:1552 alt_id: CHEBI:11835 alt_id: CHEBI:20078 synonym: "3-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxypropanal" EXACT [KEGG COMPOUND:] synonym: "3-hydroxypropanal" EXACT [IntEnz:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2134-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C00969 "KEGG COMPOUND" is_a: CHEBI:26282 [Term] id: CHEBI:19952 name: 3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde is_a: CHEBI:26282 [Term] id: CHEBI:18419 name: lactaldehyde alt_id: CHEBI:11015 alt_id: CHEBI:6349 alt_id: CHEBI:24994 synonym: "2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "lactaldehyde" EXACT [IntEnz:] synonym: "2-Hydroxypropanal" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C05999 "KEGG COMPOUND" is_a: CHEBI:26282 [Term] id: CHEBI:17167 name: (R)-lactaldehyde alt_id: CHEBI:340 alt_id: CHEBI:18683 alt_id: CHEBI:11000 synonym: "(2R)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "D-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "D-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "(R)-lactaldehyde" EXACT [ChEBI:] synonym: "D-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "D-lactaldehyde" RELATED [ChEBI:] synonym: "(R)-lactaldehyde" EXACT [IntEnz:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00937 "KEGG COMPOUND" is_a: CHEBI:18419 [Term] id: CHEBI:18041 name: (S)-lactaldehyde alt_id: CHEBI:18782 alt_id: CHEBI:11064 alt_id: CHEBI:421 alt_id: CHEBI:13130 synonym: "(2S)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-lactaldehyde" EXACT [ChEBI:] synonym: "L-2-hydroxypropionaldehyde" RELATED [ChEBI:] synonym: "L-lactaldehyde" RELATED [ChEBI:] synonym: "(S)-lactaldehyde" EXACT [IntEnz:] synonym: "(S)-Lactaldehyde" EXACT [KEGG COMPOUND:] synonym: "L-2-Hydroxypropionaldehyde" RELATED [KEGG COMPOUND:] synonym: "L-Lactaldehyde" RELATED [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:598-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C00424 "KEGG COMPOUND" is_a: CHEBI:18419 [Term] id: CHEBI:17153 name: propanal alt_id: CHEBI:45052 alt_id: CHEBI:41359 alt_id: CHEBI:26281 alt_id: CHEBI:8468 alt_id: CHEBI:14898 synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "Propanal" EXACT [KEGG COMPOUND:] synonym: "Propionaldehyde" RELATED [KEGG COMPOUND:] synonym: "propanal" EXACT [IntEnz:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3" RELATED InChI [ChEBI:] xref: ChEBI:c0207 "UM-BBD compID" xref: KEGG COMPOUND:123-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C00479 "KEGG COMPOUND" is_a: CHEBI:26282 [Term] id: CHEBI:49017 name: 3-methylthiopropanal synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus:] synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus:] synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus:] synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Thiapentanal" RELATED [ChemIDplus:] synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "methional" RELATED [ChemIDplus:] synonym: "C4H8OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCCC=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1739289 "Beilstein Registry Number" xref: ChemIDplus:3268-49-3 "CAS Registry Number" is_a: CHEBI:49023 relationship: has_functional_parent CHEBI:17153 is_a: CHEBI:22327 [Term] id: CHEBI:30322 name: 3-acetamidopropanal synonym: "N-(3-oxopropyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CCNC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H" RELATED InChI [ChEBI:] xref: Beilstein:4364596 "Beilstein Registry Number" is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:17153 [Term] id: CHEBI:43229 name: (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal is_a: CHEBI:38418 is_a: CHEBI:26282 [Term] id: CHEBI:48943 name: isobutyraldehyde synonym: "2-Methylpropionaldehyde" RELATED [ChemIDplus:] synonym: "2-methylpropanal" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-Methylpropionaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Isobutanal" RELATED [ChemIDplus:] synonym: "Isobutylaldehyde" RELATED [ChemIDplus:] synonym: "Isobutyric aldehyde" RELATED [ChemIDplus:] synonym: "C4H8O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:605330 "Beilstein Registry Number" xref: ChemIDplus:78-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:78-84-2 "CAS Registry Number" is_a: CHEBI:26282 [Term] id: CHEBI:17717 name: sulfoacetaldehyde alt_id: CHEBI:26824 alt_id: CHEBI:11657 alt_id: CHEBI:15140 alt_id: CHEBI:9345 synonym: "2-oxoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Sulfoacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Sulfoacetaldehyde" EXACT [KEGG COMPOUND:] synonym: "C2H4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:32797-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00593 "KEGG COMPOUND" is_a: CHEBI:33551 is_a: CHEBI:17478 [Term] id: CHEBI:27262 name: valeraldehydes is_a: CHEBI:17478 [Term] id: CHEBI:20321 name: 4-aminovaleraldehyde is_a: CHEBI:27262 [Term] id: CHEBI:17087 name: ketones alt_id: CHEBI:6127 alt_id: CHEBI:8742 alt_id: CHEBI:13427 alt_id: CHEBI:24974 def: "Compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H)." [] synonym: "Keton" RELATED [ChEBI:] synonym: "cetone" RELATED [ChEBI:] synonym: "Ketone" RELATED [KEGG COMPOUND:] synonym: "R-CO-R'" RELATED [KEGG COMPOUND:] synonym: "ketone" RELATED [IntEnz:] synonym: "ketones" EXACT IUPAC_NAME [IUPAC:] synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00709 "KEGG COMPOUND" xref: KEGG COMPOUND:C01450 "KEGG COMPOUND" is_a: CHEBI:36586 [Term] id: CHEBI:48058 name: buten-2-one synonym: "1-buten-3-one" RELATED [ChemIDplus:] synonym: "2-butenone" RELATED [ChemIDplus:] synonym: "3-buten-2-one" RELATED [ChemIDplus:] synonym: "3-butenone-2" RELATED [ChemIDplus:] synonym: "Delta(3)-2-butenone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-oxo-alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "CH2=CHCOCH3" RELATED [NIST Chemistry WebBook:] synonym: "Methylvinylketon" RELATED [ChemIDplus:] synonym: "acetyl ethylene" RELATED [ChemIDplus:] synonym: "but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butenone" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "methyl vinyl ketone" RELATED [ChemIDplus:] synonym: "methylene acetone" RELATED [ChemIDplus:] synonym: "methylvinylcetone" RELATED [ChEBI:] synonym: "vinyl methyl ketone" RELATED [ChemIDplus:] synonym: "C4H6O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" RELATED InChI [ChEBI:] xref: Gmelin:25654 "Gmelin Registry Number" xref: Beilstein:506021 "Beilstein Registry Number" xref: ChemIDplus:78-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:78-94-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:28398 is_a: CHEBI:17087 relationship: has_functional_parent CHEBI:48362 [Term] id: CHEBI:48060 name: butyn-2-one synonym: "1-butyn-3-one" RELATED [NIST Chemistry WebBook:] synonym: "CH3COC#CH" RELATED [NIST Chemistry WebBook:] synonym: "acetylacetylene" RELATED [NIST Chemistry WebBook:] synonym: "acetylethyne" RELATED [NIST Chemistry WebBook:] synonym: "but-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethynyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O/c1-3-4(2)5/h1H,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1423-60-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1423-60-5 "CAS Registry Number" xref: Gmelin:49292 "Gmelin Registry Number" xref: Beilstein:605353 "Beilstein Registry Number" is_a: CHEBI:17087 relationship: has_functional_parent CHEBI:28398 [Term] id: CHEBI:6123 name: ketanserin synonym: "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione" RELATED [IUPHAR:] synonym: "3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Ketanserin" EXACT [KEGG COMPOUND:] synonym: "ketanserin" RELATED INN [ChemIDplus:] synonym: "ketanserina" RELATED INN [ChemIDplus:] synonym: "ketanserine" RELATED INN [ChemIDplus:] synonym: "ketanserinum" RELATED INN [ChemIDplus:] synonym: "C22H22FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:4913068 "Beilstein Registry Number" xref: ChemIDplus:74050-98-9 "CAS Registry Number" xref: KEGG COMPOUND:74050-98-9 "CAS Registry Number" xref: KEGG COMPOUND:C07464 "KEGG COMPOUND" xref: KEGG DRUG:D02363 "KEGG DRUG" xref: Patent:EP13612 "Patent" xref: Patent:US4335127 "Patent" is_a: CHEBI:38530 is_a: CHEBI:36588 is_a: CHEBI:26151 is_a: CHEBI:37143 is_a: CHEBI:17087 is_a: CHEBI:37890 is_a: CHEBI:48279 is_a: CHEBI:35674 is_a: CHEBI:35554 [Term] id: CHEBI:48686 name: 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone synonym: "1-[4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC(=CC1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48687 name: 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone synonym: "1-[3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon" RELATED [Patent:] synonym: "1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24O" RELATED FORMULA [ChEBI:] synonym: "CC(=O)C1CCC=C(C1)C2CC=C(C)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:17087 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:49252 name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one synonym: "1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCC(=O)\\C(O)=C\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15606 "KEGG COMPOUND" is_a: CHEBI:22327 is_a: CHEBI:17087 [Term] id: CHEBI:44241 name: metyrapone alt_id: CHEBI:6911 alt_id: CHEBI:44238 synonym: "Metopiron" RELATED BRAND_NAME [DrugBank:] synonym: "Metopirone" RELATED BRAND_NAME [DrugBank:] synonym: "metirapona" RELATED INN [ChemIDplus:] synonym: "metyrapone" RELATED INN [ChemIDplus:] synonym: "metyraponum" RELATED INN [ChemIDplus:] synonym: "2-methyl-1,2-dipyridin-3-ylpropan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Metyrapone" EXACT [KEGG COMPOUND:] synonym: "METYRAPONE" EXACT [MSDchem:] synonym: "C14H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(c1cccnc1)C(=O)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3" RELATED InChI [ChEBI:] xref: DrugBank:DB01011 "DrugBank" xref: Beilstein:163023 "Beilstein Registry Number" xref: ChemIDplus:54-36-4 "CAS Registry Number" xref: KEGG COMPOUND:54-36-4 "CAS Registry Number" xref: KEGG COMPOUND:C07205 "KEGG COMPOUND" xref: KEGG DRUG:D00410 "KEGG DRUG" xref: MSDchem:MYT "MSDchem" is_a: CHEBI:17087 is_a: CHEBI:23924 is_a: CHEBI:33295 [Term] id: CHEBI:16968 name: 1,8-diazacyclotetradecane-2,9-dione alt_id: CHEBI:11183 alt_id: CHEBI:562 alt_id: CHEBI:18957 synonym: "1,8-diazacyclotetradecane-2,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-diazacyclotetradecane-2,9-dione" EXACT [IntEnz:] synonym: "1,8-Diazacyclotetradecane-2,9-dione" EXACT [KEGG COMPOUND:] synonym: "C12H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCNC(=O)CCCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04277 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:17700 name: undecan-2-one alt_id: CHEBI:11658 alt_id: CHEBI:19792 alt_id: CHEBI:1280 synonym: "undecan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-undecanone" RELATED [IntEnz:] synonym: "2-hendecanone" RELATED [ChEBI:] synonym: "2-Hendecanone" RELATED [KEGG COMPOUND:] synonym: "2-Undecanone" RELATED [KEGG COMPOUND:] synonym: "Methyl nonyl ketone" RELATED [KEGG COMPOUND:] synonym: "C11H22O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:112-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C01875 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:20485 name: 4H-pyrid-4-ones is_a: CHEBI:17087 [Term] id: CHEBI:28630 name: 3-hydroxypyridin-4(1H)-one alt_id: CHEBI:20031 alt_id: CHEBI:1511 alt_id: CHEBI:11818 alt_id: CHEBI:20048 synonym: "3-hydroxy-4(1H)-pyridinone" RELATED [ChemIDplus:] synonym: "3-hydroxy-4-pyridone" RELATED [ChemIDplus:] synonym: "3-hydroxypyridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxypyridine-4-one" RELATED [ChemIDplus:] synonym: "3-Hydroxy-4(1H)-pyridinone" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-4H-pyrid-4-one" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxypyridin-4(1H)-one" EXACT [KEGG COMPOUND:] synonym: "3-hydroxy-4H-pyrid-4-one" RELATED [IntEnz:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CNC=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1121-23-9 "CAS Registry Number" xref: Beilstein:1524343 "Beilstein Registry Number" xref: KEGG COMPOUND:1121-23-9 "CAS Registry Number" xref: KEGG COMPOUND:C03927 "KEGG COMPOUND" is_a: CHEBI:20485 is_a: CHEBI:20485 [Term] id: CHEBI:15688 name: acetoin alt_id: CHEBI:13707 alt_id: CHEBI:11831 alt_id: CHEBI:2397 alt_id: CHEBI:22181 synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus:] synonym: "2,3-Butanolone" RELATED [ChemIDplus:] synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus:] synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus:] synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus:] synonym: "acetoin" EXACT [IntEnz:] synonym: "3-hydroxybutan-2-one" RELATED [IntEnz:] synonym: "2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetoin" EXACT [KEGG COMPOUND:] synonym: "Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00466 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:15686 name: (R)-acetoin alt_id: CHEBI:335 alt_id: CHEBI:18680 alt_id: CHEBI:10996 alt_id: CHEBI:10968 alt_id: CHEBI:43026 synonym: "(3R)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxy-2-butanone" RELATED [KEGG COMPOUND:] synonym: "(R)-3-Hydroxybutan-2-one" RELATED [KEGG COMPOUND:] synonym: "(R)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(R)-Dimethylketol" RELATED [KEGG COMPOUND:] synonym: "(R)-2-acetoin" RELATED [ChEBI:] synonym: "(R)-3-hydroxy-2-butanone" RELATED [ChEBI:] synonym: "(R)-3-hydroxybutan-2-one" RELATED [ChEBI:] synonym: "(R)-acetoin" EXACT [ChEBI:] synonym: "(R)-dimethylketol" RELATED [ChEBI:] synonym: "(R)-acetoin" EXACT [IntEnz:] synonym: "(R)-2-acetoin" RELATED [IntEnz:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:513-86-0 "CAS Registry Number" xref: KEGG COMPOUND:C00810 "KEGG COMPOUND" is_a: CHEBI:15688 [Term] id: CHEBI:15687 name: (S)-acetoin alt_id: CHEBI:43165 alt_id: CHEBI:412 alt_id: CHEBI:18770 alt_id: CHEBI:11058 synonym: "(3S)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-Acetoin" RELATED [KEGG COMPOUND:] synonym: "(S)-Acetoin" EXACT [KEGG COMPOUND:] synonym: "(S)-2-acetoin" RELATED [ChEBI:] synonym: "(S)-acetoin" EXACT [ChEBI:] synonym: "(S)-acetoin" EXACT [IntEnz:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01769 "KEGG COMPOUND" is_a: CHEBI:15688 [Term] id: CHEBI:22187 name: acetophenones is_a: CHEBI:17087 [Term] id: CHEBI:27538 name: 4-chloroacetophenone alt_id: CHEBI:1801 alt_id: CHEBI:20330 is_a: CHEBI:36683 is_a: CHEBI:22187 [Term] id: CHEBI:28758 name: 2',6'-Dihydroxy-4'-methoxyacetophenone alt_id: CHEBI:19222 alt_id: CHEBI:831 is_a: CHEBI:22187 [Term] id: CHEBI:28242 name: 4'-Hydroxy-3'-prenylacetophenone alt_id: CHEBI:20255 alt_id: CHEBI:1731 is_a: CHEBI:22187 [Term] id: CHEBI:28735 name: 4-Nitroacetophenone alt_id: CHEBI:20454 alt_id: CHEBI:1908 is_a: CHEBI:22187 [Term] id: CHEBI:27632 name: acetophenone alt_id: CHEBI:2403 alt_id: CHEBI:40490 alt_id: CHEBI:22186 synonym: "1-Phenylethanone" RELATED [KEGG COMPOUND:] synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetophenone" EXACT [KEGG COMPOUND:] synonym: "Acetylbenzene" RELATED [KEGG COMPOUND:] synonym: "Methyl phenyl ketone" RELATED [KEGG COMPOUND:] synonym: "Phenyl methyl ketone" RELATED [KEGG COMPOUND:] synonym: "1-phenylethanone" RELATED [ChEBI:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:98-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C07113 "KEGG COMPOUND" xref: ChEBI:c0117 "UM-BBD compID" is_a: CHEBI:22187 is_a: CHEBI:35703 [Term] id: CHEBI:24668 name: hydroxyacetophenones is_a: CHEBI:22187 [Term] id: CHEBI:23776 name: dihydroxyacetophenones is_a: CHEBI:24668 [Term] id: CHEBI:18414 name: 2',4'-dihydroxyacetophenone alt_id: CHEBI:19221 alt_id: CHEBI:830 synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Acetylresorcinol" RELATED [ChemIDplus:] synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "2,4-Dihydroxyacetophenone" RELATED [KEGG COMPOUND:] synonym: "Resacetophenone" RELATED [KEGG COMPOUND:] synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:89-84-9 "CAS Registry Number" xref: KEGG COMPOUND:89-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C03663 "KEGG COMPOUND" is_a: CHEBI:23776 [Term] id: CHEBI:19868 name: 3,4'-dihydroxyacetophenone is_a: CHEBI:23776 [Term] id: CHEBI:35164 name: 2,4'-dihydroxyacetophenone alt_id: CHEBI:31127 alt_id: CHEBI:11433 synonym: "2-hydroxy-1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:] synonym: "4-Hydroxyphenacyl alcohol" RELATED [KEGG COMPOUND:] synonym: "2,4'-dihydroxyacetophenone" EXACT [IntEnz:] synonym: "OCC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:1941305 "Beilstein Registry Number" xref: KEGG COMPOUND:5706-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C13635 "KEGG COMPOUND" is_a: CHEBI:23776 [Term] id: CHEBI:25387 name: monohydroxyacetophenones is_a: CHEBI:24668 [Term] id: CHEBI:27769 name: 2',6'-Dimethoxy-4'-hydroxyacetophenone alt_id: CHEBI:833 alt_id: CHEBI:19224 is_a: CHEBI:25387 [Term] id: CHEBI:28341 name: 2-Hydroxyacetophenone alt_id: CHEBI:1144 alt_id: CHEBI:19625 is_a: CHEBI:25387 [Term] id: CHEBI:28032 name: 4'-Hydroxyacetophenone alt_id: CHEBI:20257 alt_id: CHEBI:1732 is_a: CHEBI:25387 [Term] id: CHEBI:2440 name: acrovestone synonym: "1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrovestone" EXACT [KEGG COMPOUND:] synonym: "C32H42O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(C(C)=O)C(O)=C(C(CC(C)C)C2=C(O)C(C\\C=C(\\C)C)=C(O)C(C(C)=O)=C2O)C(O)=C1C\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3" RELATED InChI [ChEBI:] xref: ChemIDplus:24177-16-0 "CAS Registry Number" xref: KEGG COMPOUND:24177-16-0 "CAS Registry Number" xref: Beilstein:2611012 "Beilstein Registry Number" xref: KEGG COMPOUND:C09916 "KEGG COMPOUND" is_a: CHEBI:22187 [Term] id: CHEBI:22726 name: benzophenones is_a: CHEBI:17087 [Term] id: CHEBI:23135 name: chlorobenzophenones is_a: CHEBI:22726 is_a: CHEBI:36683 [Term] id: CHEBI:27519 name: 4,4'-Dichlorobenzophenone alt_id: CHEBI:20261 alt_id: CHEBI:1739 is_a: CHEBI:23135 [Term] id: CHEBI:24677 name: hydroxybenzophenones is_a: CHEBI:22726 [Term] id: CHEBI:15718 name: 2,3',4,6-tetrahydroxybenzophenone alt_id: CHEBI:19291 alt_id: CHEBI:861 alt_id: CHEBI:11406 synonym: "(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',4,6-Tetrahydroxybenzophenone" EXACT [KEGG COMPOUND:] synonym: "2,3',4,6-tetrahydroxybenzophenone" EXACT [IntEnz:] synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=CC(=C1)C(=O)C2=C(O)C=C(O)C=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06355 "KEGG COMPOUND" is_a: CHEBI:24677 [Term] id: CHEBI:28233 name: 2,4,6-Trihydroxybenzophenone alt_id: CHEBI:899 alt_id: CHEBI:19335 is_a: CHEBI:24677 [Term] id: CHEBI:41308 name: benzophenone alt_id: CHEBI:3034 alt_id: CHEBI:41306 synonym: "alpha-oxodiphenylmethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-oxoditane" RELATED [NIST Chemistry WebBook:] synonym: "Benzophenone" EXACT [KEGG COMPOUND:] synonym: "Diphenyl ketone" RELATED [KEGG COMPOUND:] synonym: "benzophenone" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "DIPHENYLMETHANONE" RELATED [MSDchem:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:119-61-9 "CAS Registry Number" xref: KEGG COMPOUND:119-61-9 "CAS Registry Number" xref: NIST Chemistry WebBook:119-61-9 "CAS Registry Number" xref: Beilstein:1238185 "Beilstein Registry Number" xref: Gmelin:4256 "Gmelin Registry Number" xref: KEGG COMPOUND:C06354 "KEGG COMPOUND" xref: MSDchem:BZQ "MSDchem" is_a: CHEBI:22726 [Term] id: CHEBI:48948 name: demethylsulochrin synonym: "2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "desmethylsulochrin" RELATED [ChEBI:] synonym: "C16H14O7" RELATED FORMULA [ChEBI:] synonym: "COc1cc(O)cc(C(O)=O)c1C(=O)c2c(O)cc(C)cc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:2707761 "Beilstein Registry Number" xref: NIST Chemistry WebBook:59092-92-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:41308 [Term] id: CHEBI:16159 name: sulochrin alt_id: CHEBI:15142 alt_id: CHEBI:9353 alt_id: CHEBI:26838 synonym: "methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulochrin" EXACT [IntEnz:] synonym: "Sulochrin" EXACT [KEGG COMPOUND:] synonym: "C17H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1cc(O)cc(OC)c1C(=O)c2c(O)cc(C)cc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2170800 "Beilstein Registry Number" xref: KEGG COMPOUND:519-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C00495 "KEGG COMPOUND" xref: ChemIDplus:519-57-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:48948 [Term] id: CHEBI:38321 name: mesotrione synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H13NO7S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:104206-82-8 "CAS Registry Number" is_a: CHEBI:24527 is_a: CHEBI:38317 relationship: has_functional_parent CHEBI:41308 [Term] id: CHEBI:22951 name: butanones is_a: CHEBI:17087 [Term] id: CHEBI:15951 name: 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one alt_id: CHEBI:11850 alt_id: CHEBI:1583 alt_id: CHEBI:20111 synonym: "3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT [IntEnz:] synonym: "3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one" EXACT [KEGG COMPOUND:] synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)C1=C(O)C=C(O)C=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07350 "KEGG COMPOUND" is_a: CHEBI:22951 [Term] id: CHEBI:38563 name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one" RELATED [ChemIDplus:] synonym: "3,3-Dimethyl-1-methylthio-2-butanone" RELATED [ChemIDplus:] synonym: "3,3-dimethyl-1-(methylsulfanyl)butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3-dimethyl-1-methylmercapto-2-butanone" RELATED [ChEBI:] synonym: "C7H14OS" RELATED FORMULA [ChemIDplus:] synonym: "CSCC(=O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1747102 "Beilstein Registry Number" xref: ChemIDplus:39199-12-7 "CAS Registry Number" is_a: CHEBI:22951 is_a: CHEBI:22327 [Term] id: CHEBI:18044 name: dialkyl ketones alt_id: CHEBI:23663 alt_id: CHEBI:4485 alt_id: CHEBI:14136 synonym: "Dialkyl ketone" RELATED [KEGG COMPOUND:] synonym: "dialkyl ketone" RELATED [IntEnz:] synonym: "COR(1)R(2)" RELATED FORMULA [ChEBI:] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02146 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:28398 name: butan-2-one alt_id: CHEBI:25249 alt_id: CHEBI:6858 synonym: "2-Butanon" RELATED [ChEBI:] synonym: "3-butanone" RELATED [ChemIDplus:] synonym: "ethyl methyl cetone" RELATED [ChemIDplus:] synonym: "Aethylmethylketon" RELATED [ChemIDplus:] synonym: "C2H5COCH3" RELATED [NIST Chemistry WebBook:] synonym: "Ethylmethylketon" RELATED [NIST Chemistry WebBook:] synonym: "Methylethylketon" RELATED [ChEBI:] synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butanone" RELATED [NIST Chemistry WebBook:] synonym: "butanone 2" RELATED [NIST Chemistry WebBook:] synonym: "methyl ethyl cetone" RELATED [ChEBI:] synonym: "meetco" RELATED [UM-BBD:] synonym: "methyl acetone" RELATED [ChemIDplus:] synonym: "methylacetone" RELATED [NIST Chemistry WebBook:] synonym: "methylethyl ketone" RELATED [ChemIDplus:] synonym: "oxobutane" RELATED [UM-BBD:] synonym: "2-Butanone" RELATED [KEGG COMPOUND:] synonym: "Ethyl methyl ketone" RELATED [KEGG COMPOUND:] synonym: "MEK" RELATED [KEGG COMPOUND:] synonym: "Methyl ethyl ketone" RELATED [KEGG COMPOUND:] synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:25656 "Gmelin Registry Number" xref: Beilstein:741880 "Beilstein Registry Number" xref: NIST Chemistry WebBook:78-93-3 "CAS Registry Number" xref: ChemIDplus:78-93-3 "CAS Registry Number" xref: UM-BBD:c0020 "UM-BBD compID" xref: KEGG COMPOUND:78-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C02845 "KEGG COMPOUND" is_a: CHEBI:48358 is_a: CHEBI:18044 [Term] id: CHEBI:7612 name: nonacosan-10-one synonym: "Ginnone" RELATED [KEGG COMPOUND:] synonym: "Nonacosan-10-one" EXACT [KEGG COMPOUND:] synonym: "nonacosan-10-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H58O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1799788 "Beilstein Registry Number" xref: KEGG COMPOUND:504-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C08386 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:7613 is_a: CHEBI:18044 [Term] id: CHEBI:50139 name: heptan-3-one synonym: "3-Heptanone" RELATED [ChemIDplus:] synonym: "Aethylbutylketon" RELATED [ChemIDplus:] synonym: "Butyl ethyl ketone" RELATED [ChemIDplus:] synonym: "Ethyl n-butyl ketone" RELATED [ChemIDplus:] synonym: "Ethyl-n-butyl ketone" RELATED [ChemIDplus:] synonym: "Ethylbutylcetone" RELATED [ChemIDplus:] synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Butyl ethyl ketone" RELATED [ChemIDplus:] synonym: "C7H14O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:106-35-4 "CAS Registry Number" xref: Beilstein:506161 "Beilstein Registry Number" is_a: CHEBI:18044 [Term] id: CHEBI:5672 name: heptan-2-one synonym: "2-Heptanone" RELATED [KEGG COMPOUND:] synonym: "n-amyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "n-pentyl methyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "Heptan-2-one" EXACT [KEGG COMPOUND:] synonym: "Methyl n-amyl ketone" RELATED [KEGG COMPOUND:] synonym: "butylacetone" RELATED [NIST Chemistry WebBook:] synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl pentyl ketone" RELATED [ChemIDplus:] synonym: "C7H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:110-43-0 "CAS Registry Number" xref: KEGG COMPOUND:110-43-0 "CAS Registry Number" xref: NIST Chemistry WebBook:110-43-0 "CAS Registry Number" xref: ChemIDplus:1699063 "Beilstein Registry Number" xref: Gmelin:305860 "Gmelin Registry Number" xref: KEGG COMPOUND:C08380 "KEGG COMPOUND" is_a: CHEBI:18044 [Term] id: CHEBI:24523 name: heptenones is_a: CHEBI:17087 [Term] id: CHEBI:16310 name: sulcatone alt_id: CHEBI:15134 alt_id: CHEBI:9324 alt_id: CHEBI:26818 synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "sulcatone" EXACT [IntEnz:] synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG COMPOUND:] synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG COMPOUND:] synonym: "Sulcatone" EXACT [KEGG COMPOUND:] synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI:] synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI:] synonym: "C8H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:110-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C07287 "KEGG COMPOUND" is_a: CHEBI:24523 [Term] id: CHEBI:24573 name: hexanones is_a: CHEBI:17087 [Term] id: CHEBI:18351 name: 4-hydroxyhexan-3-one alt_id: CHEBI:1866 alt_id: CHEBI:11995 alt_id: CHEBI:20379 synonym: "4-hydroxyhexan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-3-hexanone" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyhexan-3-one" EXACT [KEGG COMPOUND:] synonym: "Propioin" RELATED [KEGG COMPOUND:] synonym: "4-hydroxy-3-hexanone" RELATED [IntEnz:] synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(O)C(=O)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4984-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C02948 "KEGG COMPOUND" is_a: CHEBI:24573 [Term] id: CHEBI:24581 name: hexenones is_a: CHEBI:17087 [Term] id: CHEBI:25579 name: nonanones is_a: CHEBI:17087 [Term] id: CHEBI:29064 name: 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one alt_id: CHEBI:552 alt_id: CHEBI:11177 alt_id: CHEBI:18947 synonym: "1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT [IntEnz:] synonym: "1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one" EXACT [KEGG COMPOUND:] synonym: "1,6,6-trimethyl-2,7-dioxabicyclo-[3.2.2]nonan-3-one" RELATED [ChEBI:] synonym: "C10H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)OC2(C)CCC1CC(=O)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04718 "KEGG COMPOUND" is_a: CHEBI:25579 [Term] id: CHEBI:16111 name: nonane-4,6-dione alt_id: CHEBI:7615 alt_id: CHEBI:25577 alt_id: CHEBI:14664 synonym: "nonane-4,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Nonane-4,6-dione" EXACT [KEGG COMPOUND:] synonym: "nonane-4,6-dione" EXACT [IntEnz:] synonym: "C9H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)CC(=O)CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02445 "KEGG COMPOUND" is_a: CHEBI:25579 [Term] id: CHEBI:25892 name: pentanones is_a: CHEBI:17087 [Term] id: CHEBI:16472 name: pentan-2-one alt_id: CHEBI:7978 alt_id: CHEBI:25886 alt_id: CHEBI:14748 synonym: "pentan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Pentanone" RELATED [KEGG COMPOUND:] synonym: "Methyl propyl ketone" RELATED [KEGG COMPOUND:] synonym: "Pentan-2-one" EXACT [KEGG COMPOUND:] synonym: "2-pentanone" RELATED [ChEBI:] synonym: "pentan-2-one" EXACT [IntEnz:] synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107-87-9 "CAS Registry Number" xref: KEGG COMPOUND:C01949 "KEGG COMPOUND" is_a: CHEBI:25892 [Term] id: CHEBI:26188 name: polyketides def: "Natural compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] synonym: "polyketide" RELATED [ChEBI:] is_a: CHEBI:17087 is_a: CHEBI:26619 [Term] id: CHEBI:26895 name: tetracyclines def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] is_a: CHEBI:26188 is_a: CHEBI:25480 relationship: has_parent_hydride CHEBI:32600 [Term] id: CHEBI:15808 name: 12-dehydrotetracycline alt_id: CHEBI:19136 alt_id: CHEBI:739 alt_id: CHEBI:11316 synonym: "(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "12-Dehydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "12-dehydrotetracycline" EXACT [IntEnz:] synonym: "C22H22N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03206 "KEGG COMPOUND" is_a: CHEBI:26895 [Term] id: CHEBI:28461 name: 4-Dedimethyl-6-dehydro-anhydrotetracycline alt_id: CHEBI:1818 alt_id: CHEBI:20354 is_a: CHEBI:26895 [Term] id: CHEBI:28392 name: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline alt_id: CHEBI:1819 alt_id: CHEBI:20355 is_a: CHEBI:26895 [Term] id: CHEBI:28408 name: 4-Dedimethylamino-4-oxo-anhydrotetracycline alt_id: CHEBI:20356 alt_id: CHEBI:1820 is_a: CHEBI:26895 [Term] id: CHEBI:17146 name: anhydrotetracycline alt_id: CHEBI:22559 alt_id: CHEBI:13833 alt_id: CHEBI:2728 synonym: "(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydrotetracycline" EXACT [IntEnz:] synonym: "Anhydrotetracycline" EXACT [KEGG COMPOUND:] synonym: "C22H22N2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(C(O)=C4C(O)=CC=CC4=C3C)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02811 "KEGG COMPOUND" is_a: CHEBI:26895 [Term] id: CHEBI:27644 name: Chlortetracycline alt_id: CHEBI:23164 alt_id: CHEBI:3653 is_a: CHEBI:26895 [Term] id: CHEBI:27701 name: Oxytetracycline alt_id: CHEBI:7871 alt_id: CHEBI:25811 is_a: CHEBI:26895 [Term] id: CHEBI:27902 name: tetracycline alt_id: CHEBI:9474 alt_id: CHEBI:26894 alt_id: CHEBI:45729 synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus:] synonym: "Abramycin" RELATED [ChemIDplus:] synonym: "Deschlorobiomycin" RELATED [ChemIDplus:] synonym: "Liquamycin" RELATED [ChemIDplus:] synonym: "Tetracyclin" RELATED [ChEBI:] synonym: "Tetrazyklin" RELATED [ChEBI:] synonym: "Tsiklomitsin" RELATED [ChemIDplus:] synonym: "tetracycline" EXACT [ChEBI:] synonym: "tetracycline" RELATED INN [ChemIDplus:] synonym: "tetracyclinum" RELATED INN [ChemIDplus:] synonym: "Tetracycline" EXACT [KEGG COMPOUND:] synonym: "TETRACYCLINE" EXACT [MSDchem:] synonym: "C22H24N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)c4c(O)cccc4[C@@]3(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1/f/h23H2" RELATED InChI [ChEBI:] xref: Gmelin:1103368 "Gmelin Registry Number" xref: Beilstein:2230417 "Beilstein Registry Number" xref: KEGG COMPOUND:60-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C06570 "KEGG COMPOUND" xref: ChemIDplus:60-54-8 "CAS Registry Number" xref: MSDchem:TAC "MSDchem" is_a: CHEBI:26895 [Term] id: CHEBI:25333 name: pretetramides is_a: CHEBI:29347 is_a: CHEBI:26895 [Term] id: CHEBI:28464 name: 4-hydroxy-6-methylpretetramide alt_id: CHEBI:1849 alt_id: CHEBI:20385 is_a: CHEBI:25333 [Term] id: CHEBI:27879 name: 6-methylpretetramide alt_id: CHEBI:20742 alt_id: CHEBI:2217 is_a: CHEBI:25333 [Term] id: CHEBI:48120 name: anthracyclines def: "Polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine." [] synonym: "anthracycline" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:49322 name: anthracycline antibiotic alt_id: CHEBI:22574 alt_id: CHEBI:22573 def: "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity." [] synonym: "anthracycline antibiotics" RELATED [ChEBI:] synonym: "anthracyclines" RELATED [ChEBI:] is_a: CHEBI:22582 is_a: CHEBI:48120 [Term] id: CHEBI:31856 name: mithramycin synonym: "(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mithracin" RELATED [KEGG DRUG:] synonym: "Mithramycine" RELATED [ChemIDplus:] synonym: "Mithramycinum" RELATED [ChemIDplus:] synonym: "Plicamycin" RELATED [KEGG DRUG:] synonym: "Plicamycine" RELATED [ChemIDplus:] synonym: "Plicamycinum" RELATED [ChEBI:] synonym: "aureolic acid" RELATED [ChemIDplus:] synonym: "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18378-89-7 "CAS Registry Number" xref: KEGG COMPOUND:18378-89-7 "CAS Registry Number" xref: KEGG COMPOUND:C12389 "KEGG COMPOUND" xref: KEGG DRUG:D00468 "KEGG DRUG" is_a: CHEBI:35610 is_a: CHEBI:23007 is_a: CHEBI:37416 is_a: CHEBI:49322 [Term] id: CHEBI:31181 name: aklavinone synonym: "Aclavinone" RELATED [ChemIDplus:] synonym: "Aklavinon" RELATED [ChEBI:] synonym: "Aklavinone" EXACT [KEGG COMPOUND:] synonym: "methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H20O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:16234-96-1 "CAS Registry Number" xref: KEGG COMPOUND:16234-96-1 "CAS Registry Number" xref: Beilstein:3041138 "Beilstein Registry Number" xref: KEGG COMPOUND:C12424 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:48120 [Term] id: CHEBI:44504 name: nogalamycin synonym: "NOGALAMYCIN" EXACT [MSDchem:] synonym: "Nogalamycine" RELATED [ChemIDplus:] synonym: "Nogalamycinum" RELATED [ChemIDplus:] synonym: "C39H49NO16" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12C[C@@H](C[C@](C)(O1)c3cc(O)c4C(=O)c5c(O)c6[C@H](C[C@](C)(O)[C@H](C(=O)OC)c6cc5C(=O)c4c3C2)O[C@@H]7O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]7OC)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1404-15-5 "CAS Registry Number" xref: MSDchem:NGM "MSDchem" is_a: CHEBI:48120 is_a: CHEBI:35610 [Term] id: CHEBI:48126 name: octaketides def: "Polyketide compounds that are synthesized from eight ketide units. They are derivatives of a 16-carbon skeleton." [] synonym: "octaketide" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:48127 name: nonaketides def: "Polyketide compounds that are synthesized from nine ketide units. They are derivatives of a 18-carbon skeleton." [] synonym: "nonaketide" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:48128 name: decaketides def: "Polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton." [] synonym: "decaketide" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:48130 name: angucyclines def: "Polyketides produced by Actinomycetes which have structures based on the benz[a]anthracene ring system and which bear hydrolysable sugars." [] synonym: "angucycline" RELATED [ChEBI:] is_a: CHEBI:26188 [Term] id: CHEBI:32279 name: urdamycin A synonym: "(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol" EXACT IUPAC_NAME [IUPAC:] synonym: "Kerriamycin B" RELATED [ChemIDplus:] synonym: "Urdamycin A" EXACT [KEGG COMPOUND:] synonym: "C43H56O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC4=C3C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3584862 "Beilstein Registry Number" xref: ChemIDplus:98474-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C12413 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:48130 [Term] id: CHEBI:31461 name: dehydrorabelomycin synonym: "1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydrorabelomycin" EXACT [KEGG COMPOUND:] synonym: "C19H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12390 "KEGG COMPOUND" is_a: CHEBI:48130 [Term] id: CHEBI:48207 name: kinamycins is_a: CHEBI:48130 [Term] id: CHEBI:31751 name: kinamycin D synonym: "(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Kinamycin D" EXACT [KEGG COMPOUND:] synonym: "C22H18N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@H](OC(C)=O)[C@@]1(C)O)C(=[N+]=[N-])C3C2C(=O)c4cccc(O)c4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H20N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,12,14,19-21,27,30-31H,1-3H3/t12?,14?,19-,20+,21+,22+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:35303-14-1 "CAS Registry Number" xref: Beilstein:505073 "Beilstein Registry Number" xref: KEGG COMPOUND:C12394 "KEGG COMPOUND" is_a: CHEBI:48207 [Term] id: CHEBI:48211 name: kinamycin C synonym: "(1R,2R,3R,4S)-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3,4-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)C2=C1C3C(C(=O)c4c(O)cccc4C3=O)C2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,14,16,21-23,30,33H,1-4H3/t14?,16?,21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:35303-08-3 "CAS Registry Number" xref: Beilstein:505519 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48214 name: kinamycin B synonym: "(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)C2=C([C@H]1O)C(=[N+]=[N-])C3C2C(=O)c4cccc(O)c4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,10,12,17-19,24,27-29H,1-2H3/t10?,12?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:35303-13-0 "CAS Registry Number" xref: Beilstein:503790 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48212 name: kinamycin A synonym: "(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20N2O10" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)C(=[N+]=[N-])C3C2C(=O)c4cccc(O)c4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,14,16,21-23,30,33H,1-4H3/t14?,16?,21-,22+,23+,24+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:35303-12-9 "CAS Registry Number" xref: Beilstein:505520 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48215 name: kinamycin F synonym: "(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H14N2O7" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@]1(O)[C@H](O)[C@@H](O)C2=C([C@H]1O)C(=[N+]=[N-])C3C2C(=O)c4cccc(O)c4C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,8,10,15-17,21,24-27H,1H3/t8?,10?,15-,16+,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:50556-18-8 "CAS Registry Number" xref: Beilstein:5420991 "Beilstein Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48216 name: kinamycin E synonym: "(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N2O8" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[C@@H]1C2=C([C@H](O)[C@@H](O)[C@@]1(C)O)C3C(C(=O)c4c(O)cccc4C3=O)C2=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,10,12,17-19,24,27-29H,1-2H3/t10?,12?,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:120796-26-1 "CAS Registry Number" is_a: CHEBI:48207 [Term] id: CHEBI:48217 name: jadomycins synonym: "jadomycin" RELATED [ChEBI:] is_a: CHEBI:48130 [Term] id: CHEBI:31738 name: jadomycin B synonym: "(1S,3aS)-1-[(2S)-butan-2-yl]-7-hydroxy-1,3a,5-trimethyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c6c(O)cc(C)cc6[C@]2(C)OC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:149633-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C12395 "KEGG COMPOUND" is_a: CHEBI:48217 [Term] id: CHEBI:48132 name: tetracenomycins def: "Polyketides based on a tetracene ring structure." [] is_a: CHEBI:26188 is_a: CHEBI:22582 [Term] id: CHEBI:32197 name: tetracenomycin A2 synonym: "Tcm A2" RELATED [ChemIDplus:] synonym: "Tetracenomycin A2" EXACT [KEGG COMPOUND:] synonym: "methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H18O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:5460638 "Beilstein Registry Number" xref: ChemIDplus:82277-62-1 "CAS Registry Number" xref: KEGG COMPOUND:C12371 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32198 name: tetracenomycin B1 synonym: "1,8,11-trihydroxy-3-methoxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin B1" EXACT [KEGG COMPOUND:] synonym: "C20H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:5452962 "Beilstein Registry Number" xref: KEGG COMPOUND:C12377 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32199 name: tetracenomycin B2 synonym: "Tetracenomycin B2" EXACT [KEGG COMPOUND:] synonym: "methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:5459754 "Beilstein Registry Number" xref: KEGG COMPOUND:C12378 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32200 name: tetracenomycin B3 synonym: "3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin B(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin B3" EXACT [KEGG COMPOUND:] synonym: "C21H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(O)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:117241-62-0 "CAS Registry Number" xref: Beilstein:6827928 "Beilstein Registry Number" xref: KEGG COMPOUND:C12369 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32201 name: tetracenomycin D1 synonym: "1,3,8,11-tetrahydroxy-10-methyltetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12376 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32202 name: tetracenomycin D3 synonym: "3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin D(3)" RELATED [ChemIDplus:] synonym: "Tetracenomycin D3" EXACT [KEGG COMPOUND:] synonym: "C20H12O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:117241-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C12368 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32204 name: tetracenomycin E synonym: "10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] is_a: CHEBI:48132 [Term] id: CHEBI:32205 name: tetracenomycin F1 synonym: "3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tcm F1" RELATED [ChemIDplus:] synonym: "Tetracenomycin F1" EXACT [KEGG COMPOUND:] synonym: "C20H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:149791-45-7 "CAS Registry Number" xref: KEGG COMPOUND:C12367 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32207 name: tetracenomycin F2 synonym: "(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tcm F2" RELATED [ChemIDplus:] synonym: "Tetracenomycin F2" EXACT [KEGG COMPOUND:] synonym: "C20H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:150547-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C12366 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32208 name: tetracenomycin M synonym: "1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetracenomycin M" EXACT [KEGG COMPOUND:] synonym: "C19H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)CC(O)Cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18O6/c1-19(25)7-12(21)5-10-3-8-2-9-4-11(20)6-13(22)14(9)17(23)15(8)18(24)16(10)19/h3-4,6,12,20-22,24-25H,2,5,7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:7778342 "Beilstein Registry Number" xref: KEGG COMPOUND:C12372 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:32209 name: tetracenomycin X synonym: "Tetracenomycin X" EXACT [KEGG COMPOUND:] synonym: "methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)C(=O)[C@]4(O)C(=O)c3cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:121245-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C12380 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:9470 name: tetracenomycin C synonym: "Tetracenomycin C" EXACT [KEGG COMPOUND:] synonym: "methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H20O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4774234 "Beilstein Registry Number" xref: ChemIDplus:71135-22-3 "CAS Registry Number" xref: KEGG COMPOUND:71135-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C06801 "KEGG COMPOUND" is_a: CHEBI:48132 [Term] id: CHEBI:26189 name: polyketones is_a: CHEBI:17087 is_a: CHEBI:26619 [Term] id: CHEBI:26872 name: terpene ketones is_a: CHEBI:17087 [Term] id: CHEBI:25408 name: monoterpene ketones is_a: CHEBI:26872 [Term] id: CHEBI:23446 name: cyclic monoterpene ketones is_a: CHEBI:25408 is_a: CHEBI:36130 [Term] id: CHEBI:22996 name: camphors is_a: CHEBI:23446 is_a: CHEBI:35703 [Term] id: CHEBI:20570 name: 5-hydroxycamphor synonym: "CC1(C)C2CC(=O)C1(C)CC2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:22996 [Term] id: CHEBI:15398 name: (+)-exo-5-hydroxycamphor alt_id: CHEBI:10762 alt_id: CHEBI:57 alt_id: CHEBI:18448 alt_id: CHEBI:41399 synonym: "(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-exo-5-hydroxycamphor" EXACT [IntEnz:] synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG COMPOUND:] synonym: "5-EXO-HYDROXYCAMPHOR" RELATED [MSDchem:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2044882 "Beilstein Registry Number" xref: UM-BBD:c0408 "UM-BBD compID" xref: KEGG COMPOUND:C03448 "KEGG COMPOUND" xref: MSDchem:CAH "MSDchem" is_a: CHEBI:20570 [Term] id: CHEBI:36773 name: camphor synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bornanone" RELATED [NIST Chemistry WebBook:] synonym: "2-camphanone" RELATED [NIST Chemistry WebBook:] synonym: "2-keto-1,7,7-trimethylnorcamphane" RELATED [ChemIDplus:] synonym: "Formosa camphor" RELATED [NIST Chemistry WebBook:] synonym: "Japan camphor" RELATED [NIST Chemistry WebBook:] synonym: "Kampfer" RELATED [NIST Chemistry WebBook:] synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "camphor" EXACT [ChemIDplus:] synonym: "gum camphor" RELATED [ChemIDplus:] synonym: "laurel camphor" RELATED [NIST Chemistry WebBook:] synonym: "root bark oil" RELATED [ChemIDplus:] synonym: "spirit of camphor" RELATED [ChemIDplus:] synonym: "C10H16O" RELATED FORMULA [ChEBI:] synonym: "CC1(C)C2CCC1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1907611 "Beilstein Registry Number" xref: ChemIDplus:3196099 "Beilstein Registry Number" xref: Beilstein:6475830 "Beilstein Registry Number" xref: ChemIDplus:76-22-2 "CAS Registry Number" xref: NIST Chemistry WebBook:76-22-2 "CAS Registry Number" xref: Gmelin:83275 "Gmelin Registry Number" is_a: CHEBI:22996 [Term] id: CHEBI:15396 name: (R)-camphor alt_id: CHEBI:18442 alt_id: CHEBI:10758 alt_id: CHEBI:16 alt_id: CHEBI:41334 synonym: "(+)-bornan-2-one" RELATED [ChemIDplus:] synonym: "(1R)-(+)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-camphor" RELATED [ChemIDplus:] synonym: "(R)-camphor" EXACT [ChemIDplus:] synonym: "Camphor(D)" RELATED [NIST Chemistry WebBook:] synonym: "(+)-camphor" RELATED [IntEnz:] synonym: "(+)-Camphor" RELATED [KEGG COMPOUND:] synonym: "D-Camphor" RELATED [KEGG COMPOUND:] synonym: "CAMPHOR" RELATED [MSDchem:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2042745 "Beilstein Registry Number" xref: ChemIDplus:464-49-3 "CAS Registry Number" xref: NIST Chemistry WebBook:464-49-3 "CAS Registry Number" xref: Gmelin:83276 "Gmelin Registry Number" xref: ChEBI:c0407 "UM-BBD compID" xref: KEGG COMPOUND:464-49-3 "CAS Registry Number" xref: KEGG COMPOUND:76-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C00808 "KEGG COMPOUND" xref: MSDchem:CAM "MSDchem" is_a: CHEBI:36773 relationship: is_enantiomer_of CHEBI:15397 [Term] id: CHEBI:15397 name: (S)-camphor alt_id: CHEBI:85 alt_id: CHEBI:18479 alt_id: CHEBI:10774 synonym: "(1S)-(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-bornan-2-one" RELATED [ChemIDplus:] synonym: "(-)-camphor" RELATED [NIST Chemistry WebBook:] synonym: "l-camphor" RELATED [ChemIDplus:] synonym: "(-)-Camphor" RELATED [KEGG COMPOUND:] synonym: "(-)-camphor" RELATED [IntEnz:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907612 "Beilstein Registry Number" xref: Beilstein:4291747 "Beilstein Registry Number" xref: ChemIDplus:464-48-2 "CAS Registry Number" xref: NIST Chemistry WebBook:464-48-2 "CAS Registry Number" xref: Gmelin:874917 "Gmelin Registry Number" xref: KEGG COMPOUND:464-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C00809 "KEGG COMPOUND" is_a: CHEBI:36773 relationship: is_enantiomer_of CHEBI:15396 [Term] id: CHEBI:36130 name: cyclic terpene ketones is_a: CHEBI:26872 is_a: CHEBI:36132 [Term] id: CHEBI:26292 name: propanones is_a: CHEBI:17087 [Term] id: CHEBI:15347 name: acetone alt_id: CHEBI:22182 alt_id: CHEBI:2398 alt_id: CHEBI:40571 alt_id: CHEBI:13708 synonym: "Aceton" RELATED [ChemIDplus:] synonym: "Azeton" RELATED [ChEBI:] synonym: "Dimethylketon" RELATED [ChEBI:] synonym: "Propanon" RELATED [ChEBI:] synonym: "acetone" EXACT [ChEBI:] synonym: "dimethylcetone" RELATED [ChEBI:] synonym: "methyl ketone" RELATED [ChemIDplus:] synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "propanone" RELATED [ChemIDplus:] synonym: "2-Propanone" RELATED [KEGG COMPOUND:] synonym: "Acetone" EXACT [KEGG COMPOUND:] synonym: "Dimethyl ketone" RELATED [KEGG COMPOUND:] synonym: "ACETONE" EXACT [MSDchem:] synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-3(2)4/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1466 "Gmelin Registry Number" xref: Beilstein:635680 "Beilstein Registry Number" xref: ChemIDplus:67-64-1 "CAS Registry Number" xref: NIST Chemistry WebBook:67-64-1 "CAS Registry Number" xref: UM-BBD:c0556 "UM-BBD compID" xref: KEGG COMPOUND:67-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C00207 "KEGG COMPOUND" xref: MSDchem:ACN "MSDchem" is_a: CHEBI:48358 is_a: CHEBI:26292 [Term] id: CHEBI:48056 name: acetonyl group synonym: "2-oxopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-CH2-" RELATED [IUPAC:] synonym: "acetonyl" RELATED [IUPAC:] synonym: "C3H5O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 [Term] id: CHEBI:48057 name: 2-oxopropylidene group synonym: "2-oxopropylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-CH=" RELATED [IUPAC:] synonym: "acetonylydene" RELATED [IUPAC:] synonym: "C3H4O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 [Term] id: CHEBI:48059 name: 2-oxopropylidyne group synonym: "2-oxopropylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-C#" RELATED [IUPAC:] synonym: "acetonylidyne" RELATED [IUPAC:] synonym: "C3H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15347 [Term] id: CHEBI:17906 name: aminoacetone alt_id: CHEBI:42749 alt_id: CHEBI:2648 alt_id: CHEBI:13767 alt_id: CHEBI:42849 alt_id: CHEBI:19025 synonym: "1-aminopropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-AMINO-PROPAN-2-ONE" RELATED [MSDchem:] synonym: "1-Amino-2-propanone" RELATED [KEGG COMPOUND:] synonym: "Aminoacetone" EXACT [KEGG COMPOUND:] synonym: "aminoacetone" EXACT [IntEnz:] synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:298-08-8 "CAS Registry Number" xref: MSDchem:GLM "MSDchem" xref: KEGG COMPOUND:298-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C01888 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:17276 name: phloretin alt_id: CHEBI:8111 alt_id: CHEBI:26014 alt_id: CHEBI:42649 alt_id: CHEBI:14787 synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Phloretin" EXACT [KEGG COMPOUND:] synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" RELATED [ChEBI:] synonym: "phloretin" EXACT [IntEnz:] synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:60-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C00774 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:3219 name: bupropion synonym: "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bupropion" EXACT [KEGG COMPOUND:] synonym: "C13H18ClNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2101062 "Beilstein Registry Number" xref: KEGG COMPOUND:34841-39-9 "CAS Registry Number" xref: ChemIDplus:34911-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C06860 "KEGG COMPOUND" is_a: CHEBI:35469 is_a: CHEBI:26292 [Term] id: CHEBI:36793 name: (S)-bupropion synonym: "(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8684198 "Beilstein Registry Number" is_a: CHEBI:3219 relationship: is_enantiomer_of CHEBI:36794 [Term] id: CHEBI:36794 name: (R)-bupropion synonym: "(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18ClNO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8684199 "Beilstein Registry Number" is_a: CHEBI:3219 relationship: is_enantiomer_of CHEBI:36793 [Term] id: CHEBI:27957 name: hydroxyacetone alt_id: CHEBI:24666 alt_id: CHEBI:5796 synonym: "1-hydroxy-2-propanone" RELATED [ChEBI:] synonym: "2-ketopropyl alcohol" RELATED [ChEBI:] synonym: "1-Hydroxy-2-propanone" RELATED [KEGG COMPOUND:] synonym: "1-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ketopropyl alcohol" RELATED [KEGG COMPOUND:] synonym: "Acetol" RELATED [KEGG COMPOUND:] synonym: "Acetone alcohol" RELATED [KEGG COMPOUND:] synonym: "Hydroxyacetone" EXACT [KEGG COMPOUND:] synonym: "Methylketol" RELATED [KEGG COMPOUND:] synonym: "Pyruvic alcohol" RELATED [KEGG COMPOUND:] synonym: "Pyruvinalcohol" RELATED [KEGG COMPOUND:] synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:116-09-6 "CAS Registry Number" xref: KEGG COMPOUND:C05235 "KEGG COMPOUND" is_a: CHEBI:26292 [Term] id: CHEBI:35575 name: dialkenyl ketones is_a: CHEBI:17087 [Term] id: CHEBI:35572 name: phorone synonym: "2,5-Heptadien-4-one, 2,6-dimethyl-" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dimethylhepta-2,5-dien-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Diisobutenyl ketone" RELATED [ChemIDplus:] synonym: "Diisopropylidene acetone" RELATED [ChemIDplus:] synonym: "s-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] synonym: "sym-Diisopropylidene acetone" RELATED [NIST Chemistry WebBook:] synonym: "C9H14O" RELATED FORMULA [ChemIDplus:] synonym: "C\\C(C)=C\\C(=O)\\C=C(/C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:504-20-1 "CAS Registry Number" is_a: CHEBI:35575 [Term] id: CHEBI:3992 name: cyclic ketones synonym: "Cyclic ketone" RELATED [KEGG COMPOUND:] synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C02019 "KEGG COMPOUND" is_a: CHEBI:17087 [Term] id: CHEBI:36132 name: alicyclic ketones is_a: CHEBI:3992 relationship: has_parent_hydride CHEBI:33654 [Term] id: CHEBI:23482 name: cyclohexanones is_a: CHEBI:36132 [Term] id: CHEBI:23478 name: cyclohexanedione synonym: "Cyclohexandion" RELATED [ChEBI:] synonym: "Zyklohexandion" RELATED [ChEBI:] synonym: "cyclohexanedione" EXACT [ChEBI:] synonym: "C6H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23482 [Term] id: CHEBI:28286 name: cyclohexane-1,4-dione alt_id: CHEBI:535 alt_id: CHEBI:18929 synonym: "1,4-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexane-1,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroquinone" RELATED [NIST Chemistry WebBook:] synonym: "1,4-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCC(=O)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" RELATED InChI [ChEBI:] xref: Gmelin:101292 "Gmelin Registry Number" xref: ChemIDplus:637-88-7 "CAS Registry Number" xref: NIST Chemistry WebBook:637-88-7 "CAS Registry Number" xref: Beilstein:774152 "Beilstein Registry Number" xref: KEGG COMPOUND:637-88-7 "CAS Registry Number" xref: KEGG COMPOUND:C08063 "KEGG COMPOUND" xref: ChEBI:c0554 "UM-BBD compID" is_a: CHEBI:23478 [Term] id: CHEBI:17766 name: cyclohexane-1,3-dione alt_id: CHEBI:23473 alt_id: CHEBI:4010 alt_id: CHEBI:14050 synonym: "cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Cyclohexanedione" RELATED [KEGG COMPOUND:] synonym: "Cyclohexane-1,3-dione" EXACT [KEGG COMPOUND:] synonym: "Dihydroresorcinol" RELATED [KEGG COMPOUND:] synonym: "cyclohexane-1,3-dione" EXACT [IntEnz:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" RELATED InChI [ChEBI:] xref: Gmelin:200899 "Gmelin Registry Number" xref: Beilstein:385888 "Beilstein Registry Number" xref: ChemIDplus:504-02-9 "CAS Registry Number" xref: NIST Chemistry WebBook:504-02-9 "CAS Registry Number" xref: KEGG COMPOUND:504-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C01066 "KEGG COMPOUND" is_a: CHEBI:23478 [Term] id: CHEBI:41674 name: cyclohexane-1,2-dione alt_id: CHEBI:4008 alt_id: CHEBI:41668 synonym: "1,2-cyclohexadione" RELATED [NIST Chemistry WebBook:] synonym: "1,2-cyclohexanedione" RELATED [ChemIDplus:] synonym: "1,2-dioxocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:507419 "Beilstein Registry Number" xref: Gmelin:533208 "Gmelin Registry Number" xref: ChemIDplus:765-87-7 "CAS Registry Number" xref: KEGG COMPOUND:765-87-7 "CAS Registry Number" xref: NIST Chemistry WebBook:765-87-7 "CAS Registry Number" xref: KEGG COMPOUND:C06105 "KEGG COMPOUND" is_a: CHEBI:23478 [Term] id: CHEBI:28446 name: (3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:20887 synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O5" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3199845 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:41674 relationship: is_tautomer_of CHEBI:4077 [Term] id: CHEBI:16145 name: 3,5/4-trihydroxycyclohexane-1,2-dione alt_id: CHEBI:19912 alt_id: CHEBI:11711 alt_id: CHEBI:1411 synonym: "3,5/4-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione" RELATED [ChEBI:] synonym: "3,5/4-trihydroxycyclohexa-1,2-dione" RELATED [IntEnz:] synonym: "3,5/4-Trihydroxycyclohexa-1,2-dione" RELATED [KEGG COMPOUND:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CC(=O)C(=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04287 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:41674 [Term] id: CHEBI:17854 name: cyclohexanone alt_id: CHEBI:14052 alt_id: CHEBI:23481 alt_id: CHEBI:41770 alt_id: CHEBI:4014 synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexanone" EXACT [IntEnz:] synonym: "CYCLOHEXANONE" EXACT [MSDchem:] synonym: "Cyclohexanone" EXACT [KEGG COMPOUND:] synonym: "C6H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" RELATED InChI [ChEBI:] xref: ChEBI:c0195 "UM-BBD compID" xref: MSDchem:CYH "MSDchem" xref: KEGG COMPOUND:108-94-1 "CAS Registry Number" xref: KEGG COMPOUND:C00414 "KEGG COMPOUND" is_a: CHEBI:23482 [Term] id: CHEBI:24693 name: hydroxycyclohexanones is_a: CHEBI:23482 [Term] id: CHEBI:17878 name: 2-hydroxycyclohexan-1-one alt_id: CHEBI:11595 alt_id: CHEBI:1152 alt_id: CHEBI:19634 synonym: "2-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxycyclohexan-1-one" EXACT [IntEnz:] synonym: "2-Hydroxycyclohexan-1-one" EXACT [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:533-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C01147 "KEGG COMPOUND" is_a: CHEBI:24693 [Term] id: CHEBI:17611 name: 3-hydroxycyclohexanone alt_id: CHEBI:11832 alt_id: CHEBI:20069 alt_id: CHEBI:1542 synonym: "3-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxycyclohexanone" EXACT [IntEnz:] synonym: "3-hydroxycyclohexan-1-one" RELATED [ChEBI:] synonym: "3-Hydroxycyclohexanone" EXACT [KEGG COMPOUND:] synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03228 "KEGG COMPOUND" is_a: CHEBI:24693 [Term] id: CHEBI:25881 name: pentahydroxycyclohexanones is_a: CHEBI:24693 [Term] id: CHEBI:16058 name: 2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone alt_id: CHEBI:2132 alt_id: CHEBI:12181 alt_id: CHEBI:20633 synonym: "(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexanone" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" RELATED [KEGG COMPOUND:] synonym: "2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone" EXACT [IntEnz:] synonym: "C7H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01295 "KEGG COMPOUND" is_a: CHEBI:25881 [Term] id: CHEBI:36140 name: cyclopentanones is_a: CHEBI:36132 [Term] id: CHEBI:16486 name: cyclopentanone alt_id: CHEBI:4023 alt_id: CHEBI:23496 alt_id: CHEBI:14058 synonym: "cyclopentanone" EXACT IUPAC_NAME [IUPAC:] synonym: "ketocyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "ketopentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "Cyclopentanone" EXACT [KEGG COMPOUND:] synonym: "cyclopentanone" EXACT [IntEnz:] synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:120-92-3 "CAS Registry Number" xref: Beilstein:605573 "Beilstein Registry Number" xref: Gmelin:82201 "Gmelin Registry Number" xref: KEGG COMPOUND:120-92-3 "CAS Registry Number" xref: KEGG COMPOUND:C00557 "KEGG COMPOUND" xref: NIST Chemistry WebBook:120-92-3 "CAS Registry Number" is_a: CHEBI:36140 [Term] id: CHEBI:41456 name: cyclopentane-1,3-dione alt_id: CHEBI:36127 alt_id: CHEBI:41454 synonym: "1,3-cyclopentadione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-cyclopentanedione" RELATED [NIST Chemistry WebBook:] synonym: "cyclopentane-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O2" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:1362728 "Beilstein Registry Number" xref: Gmelin:200797 "Gmelin Registry Number" xref: ChemIDplus:3859-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:3859-41-4 "CAS Registry Number" xref: MSDchem:CEJ "MSDchem" is_a: CHEBI:36140 [Term] id: CHEBI:39107 name: pyrethrolone synonym: "4-hydroxy-3-methyl-2-(penta-2,4-dien-1-yl)cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methyl-2-penta-2,4-dien-1-ylcyclopent-2-en-1-one" RELATED [IUPAC:] synonym: "pyrethrolone" EXACT [ChemIDplus:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3" RELATED InChI [ChEBI:] xref: Beilstein:2208017 "Beilstein Registry Number" xref: ChemIDplus:487-67-2 "CAS Registry Number" is_a: CHEBI:36132 [Term] id: CHEBI:39109 name: (E)-pyrethrolone synonym: "4-hydroxy-3-methyl-2-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C\\C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+" RELATED InChI [ChEBI:] xref: Beilstein:2208019 "Beilstein Registry Number" is_a: CHEBI:39107 [Term] id: CHEBI:39110 name: (Z)-pyrethrolone synonym: "4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-" RELATED InChI [ChEBI:] xref: Beilstein:2208018 "Beilstein Registry Number" is_a: CHEBI:39107 [Term] id: CHEBI:39111 name: (Z,S)-pyrethrolone synonym: "(4S)-4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14O2" RELATED FORMULA [ChEBI:] synonym: "CC1=C(C\\C=C/C=C)C(=O)C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2555216 "Beilstein Registry Number" is_a: CHEBI:39110 [Term] id: CHEBI:46944 name: cyclobutenones is_a: CHEBI:36132 [Term] id: CHEBI:48953 name: cyclohexenones is_a: CHEBI:36132 [Term] id: CHEBI:48951 name: cyclohexenone synonym: "cyclohexen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:36404 is_a: CHEBI:48953 [Term] id: CHEBI:15977 name: cyclohex-2-enone alt_id: CHEBI:14047 alt_id: CHEBI:23463 alt_id: CHEBI:4007 synonym: "1-cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "2-cyclohexenone" RELATED [NIST Chemistry WebBook:] synonym: "3-oxocyclohexene" RELATED [ChemIDplus:] synonym: "cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexen-3-one" RELATED [NIST Chemistry WebBook:] synonym: "cyclohex-2-enone" EXACT [IntEnz:] synonym: "2-cyclohexen-1-one" RELATED [ChEBI:] synonym: "2-Cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "Cyclohex-2-enone" EXACT [KEGG COMPOUND:] synonym: "C6H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1280477 "Beilstein Registry Number" xref: Gmelin:2792 "Gmelin Registry Number" xref: NIST Chemistry WebBook:930-68-7 "CAS Registry Number" xref: ChemIDplus:930-68-7 "CAS Registry Number" xref: KEGG COMPOUND:930-68-7 "CAS Registry Number" xref: KEGG COMPOUND:C02395 "KEGG COMPOUND" is_a: CHEBI:48951 [Term] id: CHEBI:4077 name: (4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one synonym: "(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-2,3-diketo-4-deoxy-epi-inositol" RELATED [IntEnz:] synonym: "D-2,3-Diketo 4-deoxy-epi-inositol" RELATED [KEGG COMPOUND:] synonym: "DKDI" RELATED [KEGG COMPOUND:] synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4987708 "Beilstein Registry Number" xref: KEGG COMPOUND:C06891 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:28446 relationship: has_functional_parent CHEBI:15977 [Term] id: CHEBI:16694 name: 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one alt_id: CHEBI:20532 alt_id: CHEBI:2046 alt_id: CHEBI:12098 synonym: "(5S,6S)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" RELATED [KEGG COMPOUND:] synonym: "5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one" RELATED [KEGG COMPOUND:] synonym: "5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" RELATED [IntEnz:] synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H]1CC=C(O)C(=O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04815 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15977 [Term] id: CHEBI:48952 name: cyclohex-3-enone synonym: "3-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "cyclohex-3-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8O" RELATED FORMULA [ChEBI:] synonym: "O=C1CCC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2" RELATED InChI [ChEBI:] xref: Beilstein:1852029 "Beilstein Registry Number" xref: ChemIDplus:4096-34-8 "CAS Registry Number" xref: NIST Chemistry WebBook:4096-34-8 "CAS Registry Number" xref: Gmelin:505485 "Gmelin Registry Number" is_a: CHEBI:48951 [Term] id: CHEBI:37647 name: xanthone synonym: "9-oxoxanthene" RELATED [ChemIDplus:] synonym: "9-xanthenone" RELATED [ChemIDplus:] synonym: "9-xanthone" RELATED [NIST Chemistry WebBook:] synonym: "9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Genicide" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "benzophenone oxide" RELATED [ChemIDplus:] synonym: "dibenzo-gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "diphenylene ketone oxide" RELATED [ChemIDplus:] synonym: "xanthenone" RELATED [ChemIDplus:] synonym: "C13H8O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1c2ccccc2Oc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:140443 "Beilstein Registry Number" xref: Gmelin:166003 "Gmelin Registry Number" xref: ChemIDplus:90-47-1 "CAS Registry Number" xref: NIST Chemistry WebBook:90-47-1 "CAS Registry Number" is_a: CHEBI:3992 is_a: CHEBI:24852 is_a: CHEBI:38835 [Term] id: CHEBI:37963 name: pyranones synonym: "oxopyrans" RELATED [ChEBI:] synonym: "pyranone" RELATED [ChEBI:] synonym: "pyrones" RELATED [ChEBI:] is_a: CHEBI:3992 is_a: CHEBI:26407 [Term] id: CHEBI:37966 name: 4H-pyran-4-one synonym: "4-Pyrone" RELATED [NIST Chemistry WebBook:] synonym: "4-oxo-4H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-pyrone" RELATED [NIST Chemistry WebBook:] synonym: "Pyran-4-one" RELATED [NIST Chemistry WebBook:] synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1C=COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:105293 "Beilstein Registry Number" xref: ChemIDplus:108-97-4 "CAS Registry Number" xref: NIST Chemistry WebBook:108-97-4 "CAS Registry Number" is_a: CHEBI:37963 [Term] id: CHEBI:43572 name: kojic acid alt_id: CHEBI:43568 alt_id: CHEBI:34805 synonym: "5-Hydroxy-2-(hydroxymethyl)-4-pyrone" RELATED [KEGG COMPOUND:] synonym: "5-Hydroxy-2-hydroxymethyl-4-pyrone" RELATED [ChemIDplus:] synonym: "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kojic acid" EXACT [KEGG COMPOUND:] synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1=CC(=O)C(O)=CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" RELATED InChI [ChEBI:] xref: Beilstein:120895 "Beilstein Registry Number" xref: ChemIDplus:501-30-4 "CAS Registry Number" xref: KEGG COMPOUND:501-30-4 "CAS Registry Number" xref: KEGG COMPOUND:C14516 "KEGG COMPOUND" is_a: CHEBI:37963 [Term] id: CHEBI:38230 name: solanapyrones def: "Mycotoxins produced by causal fungi of potato early blight Alternaria solani and chick pea blight Ascochyta rabiei." [] synonym: "solanapyrone" RELATED [ChEBI:] is_a: CHEBI:25442 is_a: CHEBI:37963 [Term] id: CHEBI:38229 name: solanapyrone A synonym: "(-)-solanapyrone A" RELATED [ChemIDplus:] synonym: "4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C(=O)C1=C(OC)C=C(OC1=O)[C@@H]2[C@@H](C)C=C[C@@]3([H])CCCC[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4711945 "Beilstein Registry Number" xref: ChemIDplus:88899-61-0 "CAS Registry Number" is_a: CHEBI:38230 is_a: CHEBI:38234 is_a: CHEBI:38332 [Term] id: CHEBI:38235 name: solanapyrone B synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Solanapyrone E" RELATED [ChemIDplus:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)C3=CC(OC)=C(CO)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4710795 "Beilstein Registry Number" xref: ChemIDplus:88899-60-9 "CAS Registry Number" is_a: CHEBI:38230 [Term] id: CHEBI:38239 name: solanapyrone C synonym: "4-[(2-hydroxyethyl)amino]-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H25NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(ONCCO)C=C(OC1=O)[C@@H]2[C@@H](C)C=C[C@@]3([H])CCCC[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO5/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(25-20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6983685 "Beilstein Registry Number" is_a: CHEBI:38230 is_a: CHEBI:38332 [Term] id: CHEBI:38240 name: solanapyrone D synonym: "4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(OC)C=C(OC1=O)[C@@H]2[C@H](C)C=C[C@]3([H])CCCC[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6960745 "Beilstein Registry Number" is_a: CHEBI:38230 is_a: CHEBI:38332 [Term] id: CHEBI:38241 name: solanapyrone E synonym: "3-(hydroxymethyl)-4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H24O4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)C3=CC(OC)=C(CO)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6935381 "Beilstein Registry Number" is_a: CHEBI:38230 [Term] id: CHEBI:50130 name: monacolin L synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "C19H28O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CC[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]3C[C@@H](O)CC(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:79394-47-1 "CAS Registry Number" is_a: CHEBI:35821 is_a: CHEBI:37963 [Term] id: CHEBI:15817 name: semiquinones alt_id: CHEBI:9103 alt_id: CHEBI:26646 alt_id: CHEBI:15079 def: "Radical anions having the structure (.)O-Z-O(-) where Z is an ortho- or para-arylene group or analogous heteroarylene group; they are formally generated by the addition of an electron to a quinone." [] synonym: "Semidione" RELATED [KEGG COMPOUND:] synonym: "Semiquinone" RELATED [KEGG COMPOUND:] synonym: "Semiquinone radical" RELATED [KEGG COMPOUND:] synonym: "semiquinone" RELATED [IntEnz:] xref: KEGG COMPOUND:C05309 "KEGG COMPOUND" is_a: CHEBI:3992 [Term] id: CHEBI:22730 name: benzosemiquinones is_a: CHEBI:15817 [Term] id: CHEBI:28301 name: o-Benzosemiquinone alt_id: CHEBI:10608 alt_id: CHEBI:25616 is_a: CHEBI:22730 [Term] id: CHEBI:17977 name: benzosemiquinone alt_id: CHEBI:25820 alt_id: CHEBI:3035 alt_id: CHEBI:13881 is_a: CHEBI:22730 [Term] id: CHEBI:28026 name: plastoquinal-9 alt_id: CHEBI:8260 alt_id: CHEBI:26160 is_a: CHEBI:22730 [Term] id: CHEBI:4775 name: ellagic acid synonym: "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione" RELATED [ChEBI:] synonym: "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone" RELATED [ChEBI:] synonym: "Ellagic acid" EXACT [KEGG COMPOUND:] synonym: "Ellagsaeure" RELATED [ChEBI:] synonym: "Lagistase" RELATED [ChemIDplus:] synonym: "benzoaric acid" RELATED [ChemIDplus:] synonym: "C14H6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2-c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" RELATED InChI [ChEBI:] xref: Beilstein:47549 "Beilstein Registry Number" xref: ChemIDplus:476-66-4 "CAS Registry Number" xref: KEGG COMPOUND:476-66-4 "CAS Registry Number" xref: KEGG COMPOUND:C10788 "KEGG COMPOUND" is_a: CHEBI:38163 is_a: CHEBI:3992 [Term] id: CHEBI:48304 name: 1,3-diphenylcyclopenta[I]phenanthren-2-one synonym: "1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H18O" RELATED FORMULA [ChEBI:] synonym: "O=C1C(c2ccccc2)=C3c4ccccc4-c5ccccc5C3=C1c6ccccc6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H" RELATED InChI [ChEBI:] xref: Beilstein:2061817 "Beilstein Registry Number" xref: ChemIDplus:5660-91-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:48388 is_a: CHEBI:3992 [Term] id: CHEBI:48288 name: 7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one synonym: "7,9-Bis-(4-bromo-phenyl)-cyclopenta[a]acenaphthylen-8-on" RELATED [Patent:] synonym: "C27H14Br2O" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(cc1)C2=C3C(=C(C2=O)c4ccc(Br)cc4)c5cccc6cccc3c56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H" RELATED InChI [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_functional_parent CHEBI:48519 is_a: CHEBI:3992 [Term] id: CHEBI:22235 name: adamantanones is_a: CHEBI:35703 relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:3992 [Term] id: CHEBI:19051 name: 1-hydroxy-4-oxahomoadamantan-5-one is_a: CHEBI:22235 [Term] id: CHEBI:20462 name: 4-oxahomoadamantan-5-one is_a: CHEBI:22235 [Term] id: CHEBI:48581 name: idramantone alt_id: CHEBI:48580 alt_id: CHEBI:20579 synonym: "5-Hydroxy-2-adamantanone" RELATED [ChemIDplus:] synonym: "5-hydroxytricyclo[3.3.1.1(3,7)]decanone" RELATED [ChemIDplus:] synonym: "Kemantane" RELATED [ChemIDplus:] synonym: "5-hydroxyadamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "idramantone" RELATED INN [ChemIDplus:] synonym: "C10H14O2" RELATED FORMULA [ChemIDplus:] synonym: "OC12CC3CC(C1)C(=O)C(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:20098-14-0 "CAS Registry Number" xref: ChEBI:c0607 "UM-BBD compID" is_a: CHEBI:22235 [Term] id: CHEBI:40611 name: adamantanone alt_id: CHEBI:22234 alt_id: CHEBI:40604 synonym: "2-adamantanone" RELATED [NIST Chemistry WebBook:] synonym: "2-adamantone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxoadamantane" RELATED [NIST Chemistry WebBook:] synonym: "adamantan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]decan-2-one" RELATED [ChemIDplus:] synonym: "ADAMANTANONE" EXACT [MSDchem:] synonym: "C10H14O" RELATED FORMULA [ChEBI:] synonym: "O=C1C2CC3CC(C2)CC1C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1210235 "Beilstein Registry Number" xref: Gmelin:122962 "Gmelin Registry Number" xref: ChemIDplus:700-58-3 "CAS Registry Number" xref: NIST Chemistry WebBook:700-58-3 "CAS Registry Number" xref: ChEBI:c0604 "UM-BBD compID" xref: MSDchem:ADO "MSDchem" is_a: CHEBI:22235 [Term] id: CHEBI:36812 name: valerophenone synonym: "1-phenyl-1-pentanone" RELATED [ChemIDplus:] synonym: "1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl phenyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "pentanophenone" RELATED [NIST Chemistry WebBook:] synonym: "valerophenone" EXACT [ChemIDplus:] synonym: "C11H14O" RELATED FORMULA [ChEBI:] synonym: "CCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1009-14-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1009-14-9 "CAS Registry Number" xref: Beilstein:1907717 "Beilstein Registry Number" is_a: CHEBI:17087 [Term] id: CHEBI:36814 name: 5-methoxyvalerophenone synonym: "5-methoxy-1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16O2" RELATED FORMULA [ChEBI:] synonym: "COCCCCC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2046709 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36812 is_a: CHEBI:17087 [Term] id: CHEBI:38980 name: 4-benzoylpyrazole synonym: "phenyl pyrazol-4-yl ketone" RELATED [ChEBI:] synonym: "phenyl(1H-pyrazol-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(c1ccccc1)c2cn[nH]c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:776872 "Beilstein Registry Number" is_a: CHEBI:38318 is_a: CHEBI:17087 [Term] id: CHEBI:45116 name: Ro 320-1195 alt_id: CHEBI:38979 alt_id: CHEBI:45111 synonym: "Ro-320-1195" RELATED [ChEBI:] synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE" RELATED [MSDchem:] synonym: "C19H18FN3O4" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cnn1-c2ccc(F)cc2)C(=O)c3cccc(OC[C@@H](O)CO)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:10477862 "Beilstein Registry Number" xref: MSDchem:PQB "MSDchem" relationship: has_functional_parent CHEBI:5115 relationship: has_functional_parent CHEBI:38980 is_a: CHEBI:37699 [Term] id: CHEBI:39086 name: linkable Ro 320-1195 analogue synonym: "[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "linkable Ro-320-1195 analogue" RELATED [ChEBI:] synonym: "C19H19FN4O3" RELATED FORMULA [ChEBI:] synonym: "NCC(O)COc1cccc(c1)C(=O)c2cnn(c2N)-c3ccc(F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:45116 [Term] id: CHEBI:75 name: (-)-anaferine synonym: "(-)-Anaferine" EXACT [KEGG COMPOUND:] synonym: "1,3-di-(2R)-piperidin-2-ylacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCCN1)CC(=O)C[C@@]2([H])CCCCN2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19519-55-2 "CAS Registry Number" xref: KEGG COMPOUND:C11358 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:17087 [Term] id: CHEBI:46640 name: diketones synonym: "diketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17087 [Term] id: CHEBI:14750 name: acetylacetone synonym: "2,4-dioxopentane" RELATED [ChemIDplus:] synonym: "2,4-pentadione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-pentanedione" RELATED [ChemIDplus:] synonym: "ACAC" RELATED [NIST Chemistry WebBook:] synonym: "CH3-CO-CH2-CO-CH3" RELATED [IUPAC:] synonym: "Hacac" RELATED [IUPAC:] synonym: "acetoacetone" RELATED [ChemIDplus:] synonym: "acetyl 2-propanone" RELATED [ChemIDplus:] synonym: "acetylacetone" EXACT [IUPAC:] synonym: "pentan-2,4-dione" RELATED [NIST Chemistry WebBook:] synonym: "pentane-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "pentane-2,4-dione" RELATED [IntEnz:] synonym: "C5H8O2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:123-54-6 "CAS Registry Number" xref: NIST Chemistry WebBook:123-54-6 "CAS Registry Number" xref: Gmelin:2537 "Gmelin Registry Number" xref: Beilstein:741937 "Beilstein Registry Number" is_a: CHEBI:46640 relationship: is_conjugate_acid_of CHEBI:30395 [Term] id: CHEBI:30395 name: acetylacetonate synonym: "2,4-dioxopentan-3-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-pentanedione, ion(1-)" RELATED [ChemIDplus:] synonym: "acac" RELATED [IUPAC:] synonym: "acetyl acetonate" RELATED [ChemIDplus:] synonym: "acetylacetonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7O2" RELATED FORMULA [ChEBI:] synonym: "[H][C-](C(C)=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:17272-66-1 "CAS Registry Number" xref: Gmelin:2539 "Gmelin Registry Number" xref: Beilstein:3536881 "Beilstein Registry Number" is_a: CHEBI:46640 relationship: is_conjugate_base_of CHEBI:14750 [Term] id: CHEBI:16583 name: butane-2,3-dione alt_id: CHEBI:4479 alt_id: CHEBI:14134 synonym: "2,3-Butadione" RELATED [ChemIDplus:] synonym: "2,3-Diketobutane" RELATED [ChemIDplus:] synonym: "2,3-Dioxobutane" RELATED [ChemIDplus:] synonym: "2,3-butandione" RELATED [NIST Chemistry WebBook:] synonym: "Dimethyl glyoxal" RELATED [ChemIDplus:] synonym: "butane-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Butanedione" RELATED [KEGG COMPOUND:] synonym: "Biacetyl" RELATED [KEGG COMPOUND:] synonym: "Diacetyl" RELATED [KEGG COMPOUND:] synonym: "Dimethylglyoxal" RELATED [KEGG COMPOUND:] synonym: "diacetyl" RELATED [IntEnz:] synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:431-03-8 "CAS Registry Number" xref: NIST Chemistry WebBook:431-03-8 "CAS Registry Number" xref: Beilstein:605398 "Beilstein Registry Number" xref: KEGG COMPOUND:431-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C00741 "KEGG COMPOUND" is_a: CHEBI:46640 [Term] id: CHEBI:8066 name: phenindione synonym: "2-Phenyl-1,3-indandione" RELATED [KEGG COMPOUND:] synonym: "2-phenyl-1,3(2H)-Indenedione" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-1,3-diketohydrindene" RELATED [NIST Chemistry WebBook:] synonym: "2-phenyl-1H-indene-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "PID" RELATED [ChemIDplus:] synonym: "Phenindione" EXACT [KEGG COMPOUND:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(c2ccccc2)C(=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] xref: Beilstein:1911699 "Beilstein Registry Number" xref: ChemIDplus:83-12-5 "CAS Registry Number" xref: KEGG COMPOUND:83-12-5 "CAS Registry Number" xref: NIST Chemistry WebBook:83-12-5 "CAS Registry Number" xref: KEGG COMPOUND:C07584 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37911 is_a: CHEBI:46640 [Term] id: CHEBI:36585 name: pseudoketones synonym: "pseudoketone" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudoketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 [Term] id: CHEBI:36588 name: cyclic pseudoketones def: "Cyclic compounds in which a carbonyl group in a ring is bonded to one or two skeletal heteroatoms." [] synonym: "cyclic pseudoketone" RELATED [ChEBI:] is_a: CHEBI:36585 [Term] id: CHEBI:7307 name: N-methylpyrrolidin-2-one synonym: "1-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "1-methylazacyclopentan-2-one" RELATED [NIST Chemistry WebBook:] synonym: "1-methylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "N-Methyl-2-pyrrolidinone" RELATED [KEGG COMPOUND:] synonym: "NMP" RELATED [NIST Chemistry WebBook:] synonym: "C5H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCCC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:106420 "Beilstein Registry Number" xref: Gmelin:2693 "Gmelin Registry Number" xref: ChemIDplus:872-50-4 "CAS Registry Number" xref: KEGG COMPOUND:872-50-4 "CAS Registry Number" xref: NIST Chemistry WebBook:872-50-4 "CAS Registry Number" xref: KEGG COMPOUND:C11118 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:38275 is_a: CHEBI:46775 [Term] id: CHEBI:36592 name: pyrrolidin-2-one synonym: "2-ketopyrrolidine" RELATED [ChemIDplus:] synonym: "2-oxopyrrolidine" RELATED [ChemIDplus:] synonym: "2-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "2-pyrrolidone" RELATED [ChemIDplus:] synonym: "4-aminobutyric acid lactam" RELATED [ChemIDplus:] synonym: "alpha-pyrrolidinone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-pyrrolidone" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutyric acid lactam" RELATED [NIST Chemistry WebBook:] synonym: "gamma-aminobutyric lactam" RELATED [NIST Chemistry WebBook:] synonym: "gamma-butyrolactam" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO" RELATED FORMULA [ChEBI:] synonym: "O=C1CCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:105241 "Beilstein Registry Number" xref: Gmelin:49671 "Gmelin Registry Number" xref: ChemIDplus:616-45-5 "CAS Registry Number" xref: NIST Chemistry WebBook:616-45-5 "CAS Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38275 [Term] id: CHEBI:34023 name: phthalazin-1(2H)-one synonym: "1(2H)-Phthalazinone" RELATED [KEGG COMPOUND:] synonym: "Phthalazin-1-one" RELATED [KEGG COMPOUND:] synonym: "phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "phthalazinone" RELATED [ChemIDplus:] synonym: "phthalazone" RELATED [ChemIDplus:] synonym: "C8H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NN=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:119-39-1 "CAS Registry Number" xref: KEGG COMPOUND:119-39-1 "CAS Registry Number" xref: Beilstein:3654 "Beilstein Registry Number" xref: KEGG COMPOUND:C14473 "KEGG COMPOUND" is_a: CHEBI:36588 is_a: CHEBI:38768 [Term] id: CHEBI:24995 name: lactams def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] synonym: "Laktam" RELATED [ChEBI:] synonym: "Laktame" RELATED [ChEBI:] synonym: "lactam" RELATED [IUPAC:] synonym: "lactams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:23443 is_a: CHEBI:36588 is_a: CHEBI:38101 [Term] id: CHEBI:35627 name: beta-lactams alt_id: CHEBI:22845 alt_id: CHEBI:10426 def: "A beta-lactam is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] synonym: "beta-lactam" RELATED [ChEBI:] synonym: "beta-Lactam" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01866 "KEGG COMPOUND" is_a: CHEBI:24995 [Term] id: CHEBI:27933 name: beta-lactam antibiotics alt_id: CHEBI:22844 alt_id: CHEBI:10427 is_a: CHEBI:35627 is_a: CHEBI:25558 [Term] id: CHEBI:35992 name: penams def: "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified." [] synonym: "penams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27933 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:35991 name: penam synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one" RELATED [IUPAC:] synonym: "penam" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7NOS" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1CCS2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4374479 "Beilstein Registry Number" is_a: CHEBI:35507 is_a: CHEBI:35992 [Term] id: CHEBI:35994 name: penem synonym: "[H][C@@]12CC(=O)N1C=CS2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:35991 is_a: CHEBI:35996 [Term] id: CHEBI:35995 name: cephams def: "Natural and synthetic antibiotics containing the 5-thia-1-azabicyclo[4.2.0]octan-8-one nucleus; generally assumed to have the 6R configuration, unless otherwise specified." [] synonym: "cephams" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27933 is_a: CHEBI:35627 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:35993 name: cepham synonym: "(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one" RELATED [IUPAC:] synonym: "cepham" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NOS" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1CCCS2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:35995 is_a: CHEBI:38419 [Term] id: CHEBI:35996 name: penems is_a: CHEBI:27933 [Term] id: CHEBI:5879 name: imipenem synonym: "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1/f/h13-14,18H" RELATED InChI [ChEBI:] is_a: CHEBI:35996 [Term] id: CHEBI:38311 name: cephems is_a: CHEBI:27933 is_a: CHEBI:35627 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:23066 name: cephalosporins is_a: CHEBI:38311 [Term] id: CHEBI:28084 name: 3-(carbamoyloxymethyl)cephalosporins alt_id: CHEBI:1462 alt_id: CHEBI:19970 synonym: "3-Carbamoyloxymethylcephem" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C03674 "KEGG COMPOUND" is_a: CHEBI:23066 [Term] id: CHEBI:3515 name: cefuroxime synonym: "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC:] synonym: "(7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cefuroxime" EXACT [KEGG COMPOUND:] synonym: "C16H16N4O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)\\C(=N/OC)c3ccco3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1/f/h18,23H,17H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:55268-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C06894 "KEGG COMPOUND" xref: KEGG DRUG:D00262 "KEGG DRUG" is_a: CHEBI:28084 [Term] id: CHEBI:47879 name: 3-hydroxymethylcephalosporins alt_id: CHEBI:1548 alt_id: CHEBI:13599 alt_id: CHEBI:20075 synonym: "3-Hydroxymethyl ceph-3-em-4-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxymethylceph-3-em-4-carboxylate" RELATED [IntEnz:] synonym: "C9H8N2O5SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C04448 "KEGG COMPOUND" is_a: CHEBI:23066 [Term] id: CHEBI:18065 name: deacetylcephalosporin C alt_id: CHEBI:4336 alt_id: CHEBI:23564 alt_id: CHEBI:14100 synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Deacetylcephalosporin C" EXACT [KEGG COMPOUND:] synonym: "deacetylcephalosporin C" EXACT [IntEnz:] synonym: "C14H19N3O7S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1476-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C03112 "KEGG COMPOUND" is_a: CHEBI:47879 [Term] id: CHEBI:15838 name: 7-(5-carboxy-5-oxopentanoylamino)deacetylcephalosporanate alt_id: CHEBI:2254 alt_id: CHEBI:20773 alt_id: CHEBI:12248 synonym: "(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate" RELATED [KEGG COMPOUND:] synonym: "C16H17N2O9S" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h9,12,17H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/p-1/t9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04712 "KEGG COMPOUND" is_a: CHEBI:47879 [Term] id: CHEBI:23064 name: cephalosporanic acid synonym: "(6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1/f/h14H" RELATED InChI [ChEBI:] is_a: CHEBI:23066 [Term] id: CHEBI:15776 name: cephalosporin C alt_id: CHEBI:3539 alt_id: CHEBI:23065 alt_id: CHEBI:13953 synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephalosporin C" EXACT [KEGG COMPOUND:] synonym: "C16H21N3O8S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:61-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C00916 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23064 [Term] id: CHEBI:41425 name: (7R)-7-(4-carboxybutanamido)cephalosporanic acid synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [MSDchem:] synonym: "(7R)-7-(4-Carboxybutanamido)cephalosporanate" RELATED [KEGG COMPOUND:] synonym: "7-Glutarylaminocephalosporanate" RELATED [KEGG COMPOUND:] synonym: "7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID" RELATED [MSDchem:] synonym: "Gl-7-Aca" RELATED [ChemIDplus:] synonym: "Glutaryl-7-aca" RELATED [ChemIDplus:] synonym: "Glutaryl-7-aminocephalosporanic acid" RELATED [ChemIDplus:] synonym: "C15H18N2O8S" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1/f/h16,20,23H" RELATED InChI [ChEBI:] xref: Beilstein:1183847 "Beilstein Registry Number" xref: ChemIDplus:27920-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C15666 "KEGG COMPOUND" xref: MSDchem:CEN "MSDchem" relationship: has_functional_parent CHEBI:23064 [Term] id: CHEBI:2255 name: 7-aminocephalosporanic acid synonym: "(6R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "7-ACA" RELATED [KEGG COMPOUND:] synonym: "7-Aminocephalosporanic acid" EXACT [KEGG COMPOUND:] synonym: "7-Aminocephalosporinic acid" RELATED [KEGG COMPOUND:] synonym: "C10H12N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)C2N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6?,9-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: Beilstein:8919572 "Beilstein Registry Number" xref: ChemIDplus:957-68-6 "CAS Registry Number" xref: KEGG COMPOUND:957-68-6 "CAS Registry Number" xref: KEGG COMPOUND:C07756 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23064 [Term] id: CHEBI:3503 name: cefpirome is_a: CHEBI:37940 is_a: CHEBI:23066 is_a: CHEBI:38099 [Term] id: CHEBI:31378 name: cefpirome sulfate relationship: has_functional_parent CHEBI:3503 is_a: CHEBI:38017 [Term] id: CHEBI:3496 name: cefoselis is_a: CHEBI:38418 is_a: CHEBI:26410 is_a: CHEBI:23066 [Term] id: CHEBI:34616 name: cefoselis sulfate relationship: has_functional_parent CHEBI:3496 is_a: CHEBI:38017 [Term] id: CHEBI:29007 name: ceftriaxone alt_id: CHEBI:23059 alt_id: CHEBI:3513 is_a: CHEBI:23066 is_a: CHEBI:39410 [Term] id: CHEBI:3547 name: cephradine synonym: "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Anspor" RELATED [KEGG DRUG:] synonym: "CED" RELATED [KEGG DRUG:] synonym: "Cefradine" RELATED [KEGG COMPOUND:] synonym: "Cephradin" RELATED [ChemIDplus:] synonym: "Cephradine" EXACT [KEGG COMPOUND:] synonym: "Eskacef" RELATED [ChemIDplus:] synonym: "Sefril" RELATED [ChemIDplus:] synonym: "Velosef" RELATED BRAND_NAME [KEGG DRUG:] synonym: "cefradina" RELATED INN [ChemIDplus:] synonym: "cefradinum" RELATED INN [ChemIDplus:] synonym: "C16H19N3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C3=CCC=CC3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1/f/h18,22H" RELATED InChI [ChEBI:] xref: ChemIDplus:38821-53-3 "CAS Registry Number" xref: KEGG COMPOUND:38821-53-3 "CAS Registry Number" xref: Beilstein:4211105 "Beilstein Registry Number" xref: KEGG DRUG:D00264 "KEGG DRUG" xref: DrugBank:DB01333 "DrugBank" is_a: CHEBI:23066 is_a: CHEBI:36047 [Term] id: CHEBI:42709 name: [(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino\}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is_a: CHEBI:38311 is_a: CHEBI:38418 [Term] id: CHEBI:46633 name: carbapenems is_a: CHEBI:27933 is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:46764 name: 1beta-methylcarbapenem synonym: "(4S,5S)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "1beta-methyl-2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC(=O)N1C=C[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46633 relationship: has_functional_parent CHEBI:46765 [Term] id: CHEBI:46765 name: carbapenem synonym: "(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one" RELATED [IUPAC:] synonym: "2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC=CN1C(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46633 [Term] id: CHEBI:48947 name: clavulanic acid alt_id: CHEBI:3736 alt_id: CHEBI:43442 def: "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes." [] synonym: "MM 14151" RELATED [ChemIDplus:] synonym: "antibiotic MM 14151" RELATED [ChemIDplus:] synonym: "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "acido clavulanico" RELATED INN [ChemIDplus:] synonym: "Clavulanate" RELATED [KEGG COMPOUND:] synonym: "Clavulanic acid" EXACT [KEGG COMPOUND:] synonym: "Clavulansaeure" RELATED [ChemIDplus:] synonym: "acide clavulanique" RELATED INN [ChemIDplus:] synonym: "acidum clavulanicum" RELATED [ChemIDplus:] synonym: "clavulanic acid" RELATED INN [ChemIDplus:] synonym: "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [MSDchem:] synonym: "C8H9NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(\\O2)=C\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1/f/h12H" RELATED InChI [ChEBI:] xref: DrugBank:DB00766 "DrugBank" xref: Patent:DE2517316 "Patent" xref: ChemIDplus:58001-44-8 "CAS Registry Number" xref: KEGG COMPOUND:58001-44-8 "CAS Registry Number" xref: Beilstein:787059 "Beilstein Registry Number" xref: KEGG COMPOUND:C06662 "KEGG COMPOUND" xref: MSDchem:J01 "MSDchem" is_a: CHEBI:35625 is_a: CHEBI:35627 [Term] id: CHEBI:23000 name: caprolactams is_a: CHEBI:24995 [Term] id: CHEBI:28579 name: epsilon-caprolactam alt_id: CHEBI:10555 alt_id: CHEBI:23936 synonym: "2-ketohexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "2-oxohexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "6-caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-caprolactam" EXACT [NIST Chemistry WebBook:] synonym: "Kaprolaktam" RELATED [ChEBI:] synonym: "aminocaproic lactam" RELATED [NIST Chemistry WebBook:] synonym: "azepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "caprolactam" RELATED [NIST Chemistry WebBook:] synonym: "hexahydro-2H-azepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "epsilon-Caprolactam" EXACT [KEGG COMPOUND:] synonym: "C6H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:101802 "Gmelin Registry Number" xref: ChemIDplus:105-60-2 "CAS Registry Number" xref: NIST Chemistry WebBook:105-60-2 "CAS Registry Number" xref: Beilstein:106934 "Beilstein Registry Number" xref: KEGG COMPOUND:105-60-2 "CAS Registry Number" xref: KEGG COMPOUND:C06593 "KEGG COMPOUND" xref: ChEBI:c0432 "UM-BBD compID" is_a: CHEBI:23000 [Term] id: CHEBI:19471 name: 2-aminohexano-6-lactam synonym: "3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminohexahydro-2H-azepin-2-one" RELATED [ChemIDplus:] synonym: "alpha-amino-epsilon-caprolactam" RELATED [IntEnz:] synonym: "C6H12N2O" RELATED FORMULA [ChEBI:] synonym: "NC1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:671-42-1 "CAS Registry Number" xref: Beilstein:80945 "Beilstein Registry Number" is_a: CHEBI:23000 relationship: has_functional_parent CHEBI:28579 [Term] id: CHEBI:29090 name: D-2-aminohexano-6-lactam alt_id: CHEBI:4078 alt_id: CHEBI:20889 alt_id: CHEBI:12885 synonym: "(3R)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D-alpha-amino-epsilon-caprolactam" RELATED [ChEBI:] synonym: "D-2-Amino-hexano-6-lactam" RELATED [KEGG COMPOUND:] synonym: "D-2-aminohexano-6-lactam" EXACT [IntEnz:] synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H]1CCCCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05328 "KEGG COMPOUND" xref: Beilstein:471536 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:17342 is_a: CHEBI:19471 [Term] id: CHEBI:36609 name: cyclic dicarboxylic anhydrides def: "Acid anhydrides derived by loss of water between two carboxylic groups in the same molecule so as to close a ring." [] synonym: "cyclic carboxylic acid anhydrides" RELATED [ChEBI:] synonym: "cyclic carboxylic anhydride" RELATED [ChEBI:] is_a: CHEBI:36607 is_a: CHEBI:35873 is_a: CHEBI:36588 [Term] id: CHEBI:36605 name: phthalic anhydride synonym: "1,2-benzenedicarboxylic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dioxophthalan" RELATED [NIST Chemistry WebBook:] synonym: "1,3-isobenzofurandione" RELATED [NIST Chemistry WebBook:] synonym: "1,3-phthalandione" RELATED [ChemIDplus:] synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "o-phthalic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Phthalsaeureanhydrid" RELATED [ChEBI:] synonym: "phthalic anhydride" EXACT [ChemIDplus:] synonym: "C8H4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC(=O)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:118515 "Beilstein Registry Number" xref: Gmelin:27200 "Gmelin Registry Number" xref: ChemIDplus:85-44-9 "CAS Registry Number" xref: NIST Chemistry WebBook:85-44-9 "CAS Registry Number" is_a: CHEBI:36609 is_a: CHEBI:38831 [Term] id: CHEBI:16445 name: stipitatonic acid alt_id: CHEBI:9273 alt_id: CHEBI:15117 alt_id: CHEBI:26778 synonym: "3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride" RELATED [ChemIDplus:] synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride" RELATED [ChEBI:] synonym: "4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "stipitatonic acid" EXACT [ChemIDplus:] synonym: "Stipitatonate" RELATED [KEGG COMPOUND:] synonym: "stipitatonic acid" EXACT [IntEnz:] synonym: "C9H4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC2=C(C(O)=CC1=O)C(=O)OC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:606-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C02080 "KEGG COMPOUND" xref: ChemIDplus:606-39-3 "CAS Registry Number" is_a: CHEBI:39435 is_a: CHEBI:36609 [Term] id: CHEBI:17696 name: isocyanuric acid alt_id: CHEBI:23439 synonym: "1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "s-triazine-2,4,6-trione" RELATED [NIST Chemistry WebBook:] synonym: "Isocyanursaeure" RELATED [ChEBI:] synonym: "Isozyanursaeure" RELATED [ChEBI:] synonym: "isocyanuric acid" EXACT [NIST Chemistry WebBook:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H" RELATED InChI [ChEBI:] xref: Gmelin:101413 "Gmelin Registry Number" xref: ChemIDplus:108-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:108-80-5 "CAS Registry Number" xref: Beilstein:126982 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:38028 is_a: CHEBI:36588 is_a: CHEBI:38779 is_a: CHEBI:35703 [Term] id: CHEBI:38723 name: 5-methoxy-1,3,4-thiadiazol-2(3H)-one synonym: "2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline" RELATED [ChemIDplus:] synonym: "5-methoxy-1,3,4-thiadiazol-2(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "GS 12956" RELATED [ChemIDplus:] synonym: "GS-12956" RELATED [ChemIDplus:] synonym: "C3H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "COC1=NNC(=O)S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:17605-27-5 "CAS Registry Number" xref: Beilstein:509707 "Beilstein Registry Number" is_a: CHEBI:36588 is_a: CHEBI:38099 relationship: has_parent_hydride CHEBI:39472 [Term] id: CHEBI:38885 name: 6-hydroxy-2-phenylpyridazin-3-one synonym: "6-hydroxy-2-phenylpyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8N2O2" RELATED FORMULA [ChEBI:] synonym: "OC1=NN(C(=O)C=C1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:744349 "Beilstein Registry Number" is_a: CHEBI:36588 is_a: CHEBI:26414 [Term] id: CHEBI:38965 name: 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one synonym: "1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3O" RELATED FORMULA [ChemIDplus:] synonym: "O=C1NN(C=N1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:130911 "Beilstein Registry Number" xref: ChemIDplus:4231-68-9 "CAS Registry Number" is_a: CHEBI:36588 relationship: is_tautomer_of CHEBI:38966 relationship: has_parent_hydride CHEBI:38967 [Term] id: CHEBI:22693 name: barbiturates def: "Pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and derivatives." [] synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC:] synonym: "barbituric acids" RELATED [ChEBI:] is_a: CHEBI:38337 is_a: CHEBI:36588 is_a: CHEBI:50268 [Term] id: CHEBI:22691 name: barbiturate anions is_a: CHEBI:22693 [Term] id: CHEBI:29745 name: barbiturate alt_id: CHEBI:13872 alt_id: CHEBI:22690 synonym: "2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "barbiturate anion" RELATED [NIST Chemistry WebBook:] synonym: "barbiturate" EXACT [IntEnz:] synonym: "C4H3N2O3" RELATED FORMULA [ChEBI:] synonym: "O=C1CC(=O)[N-]C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1/fC4H3N2O3/h5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:601777 "Gmelin Registry Number" xref: ChEBI:C00813 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:16294 is_a: CHEBI:22691 [Term] id: CHEBI:16294 name: barbituric acid alt_id: CHEBI:2993 alt_id: CHEBI:22692 synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "Barbitursaeure" RELATED [ChEBI:] synonym: "Malonylharnstoff" RELATED [ChEBI:] synonym: "pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Barbituric acid" EXACT [KEGG COMPOUND:] synonym: "Malonylurea" RELATED [KEGG COMPOUND:] synonym: "C4H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC(=O)NC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H" RELATED InChI [ChEBI:] xref: Gmelin:101571 "Gmelin Registry Number" xref: Beilstein:120502 "Beilstein Registry Number" xref: ChemIDplus:67-52-7 "CAS Registry Number" xref: NIST Chemistry WebBook:67-52-7 "CAS Registry Number" xref: KEGG COMPOUND:67-52-7 "CAS Registry Number" xref: KEGG COMPOUND:C00813 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29745 is_a: CHEBI:22693 is_a: CHEBI:35703 [Term] id: CHEBI:31252 name: 5,5-diethylbarbituric acid synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5,5-diethylbarbituric acid" EXACT [NIST Chemistry WebBook:] synonym: "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Barbital" RELATED [KEGG COMPOUND:] synonym: "Barbitone" RELATED [ChemIDplus:] synonym: "DEBA" RELATED [ChemIDplus:] synonym: "Veronal" RELATED [NIST Chemistry WebBook:] synonym: "C8H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] xref: Beilstein:163999 "Beilstein Registry Number" xref: Gmelin:4113 "Gmelin Registry Number" xref: ChemIDplus:57-44-3 "CAS Registry Number" xref: KEGG COMPOUND:57-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:57-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C13207 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:45030 name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid alt_id: CHEBI:33201 alt_id: CHEBI:45025 synonym: "5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19FN2O6" RELATED FORMULA [ChEBI:] synonym: "CCOCCC3(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)NC(=O)NC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)" RELATED InChI [ChEBI:] xref: Beilstein:9950446 "Beilstein Registry Number" xref: MSDchem:PFD "MSDchem" is_a: CHEBI:22693 [Term] id: CHEBI:31314 name: 5-butyl-1-cyclohexylbarbituric acid synonym: "5-Butyl-1-cyclohexylbarbituric acid" EXACT [KEGG COMPOUND:] synonym: "5-butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Bucolome" RELATED [KEGG COMPOUND:] synonym: "C14H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)" RELATED InChI [ChEBI:] xref: ChemIDplus:841-73-6 "CAS Registry Number" xref: KEGG COMPOUND:841-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C13122 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:43179 name: 5-methyl-5-(4-phenoxyphenyl)barbituric acid alt_id: CHEBI:33200 alt_id: CHEBI:43175 synonym: "5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE" RELATED [MSDchem:] synonym: "C17H14N2O4" RELATED FORMULA [ChEBI:] synonym: "CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)" RELATED InChI [ChEBI:] xref: Beilstein:8924544 "Beilstein Registry Number" xref: MSDchem:HQQ "MSDchem" is_a: CHEBI:22693 [Term] id: CHEBI:2673 name: amobarbital synonym: "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-ethyl-5-isoamylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-isopentylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Amobarbital" EXACT [KEGG COMPOUND:] synonym: "amylobarbitone" RELATED [ChemIDplus:] synonym: "amytal" RELATED [ChemIDplus:] synonym: "barbamil" RELATED [ChemIDplus:] synonym: "barbamyl" RELATED [NIST Chemistry WebBook:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] xref: Beilstein:211172 "Beilstein Registry Number" xref: Gmelin:281708 "Gmelin Registry Number" xref: ChemIDplus:57-43-2 "CAS Registry Number" xref: KEGG COMPOUND:57-43-2 "CAS Registry Number" xref: NIST Chemistry WebBook:57-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C07536 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:2791 name: aprobarbital synonym: "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-allyl-5-isopropylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "5-isopropyl-5-allylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Allypropymal" RELATED [ChemIDplus:] synonym: "Alurate" RELATED [ChEBI:] synonym: "Aprobarbital" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] xref: Beilstein:180858 "Beilstein Registry Number" xref: Gmelin:281329 "Gmelin Registry Number" xref: ChemIDplus:77-02-1 "CAS Registry Number" xref: KEGG COMPOUND:77-02-1 "CAS Registry Number" xref: NIST Chemistry WebBook:77-02-1 "CAS Registry Number" xref: KEGG COMPOUND:C07826 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:3228 name: butabarbital synonym: "5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(1-methylpropyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "Butabarbital" EXACT [KEGG COMPOUND:] synonym: "Butisol" RELATED [ChemIDplus:] synonym: "secbutabarbital" RELATED [NIST Chemistry WebBook:] synonym: "C10H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] xref: ChemIDplus:125-40-6 "CAS Registry Number" xref: KEGG COMPOUND:125-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:125-40-6 "CAS Registry Number" xref: Beilstein:199127 "Beilstein Registry Number" xref: Gmelin:281370 "Gmelin Registry Number" xref: KEGG COMPOUND:C07827 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:5706 name: hexobarbital synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Evipan" RELATED [ChemIDplus:] synonym: "Hexobarbital" EXACT [KEGG COMPOUND:] synonym: "Hexobarbitone" RELATED [KEGG COMPOUND:] synonym: "methexenyl" RELATED [ChemIDplus:] synonym: "methylhexabital" RELATED [ChemIDplus:] synonym: "C12H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)" RELATED InChI [ChEBI:] xref: Beilstein:253102 "Beilstein Registry Number" xref: Gmelin:282233 "Gmelin Registry Number" xref: ChemIDplus:56-29-1 "CAS Registry Number" xref: KEGG COMPOUND:56-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:56-29-1 "CAS Registry Number" xref: KEGG COMPOUND:C11723 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:7983 name: pentobarbital synonym: "5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [KEGG COMPOUND:] synonym: "5-ethyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(sec-pentyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Nembutal" RELATED [NIST Chemistry WebBook:] synonym: "Pentobarbital" EXACT [KEGG COMPOUND:] synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" RELATED InChI [ChEBI:] xref: Gmelin:281792 "Gmelin Registry Number" xref: ChemIDplus:76-74-4 "CAS Registry Number" xref: KEGG COMPOUND:76-74-4 "CAS Registry Number" xref: NIST Chemistry WebBook:76-74-4 "CAS Registry Number" xref: Beilstein:87067 "Beilstein Registry Number" xref: KEGG COMPOUND:C07422 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:9073 name: secobarbital synonym: "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)barbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [IUPAC:] synonym: "Seconal" RELATED [ChemIDplus:] synonym: "secobarbital" EXACT [NIST Chemistry WebBook:] synonym: "C12H18N2O3" RELATED FORMULA [ChEBI:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] xref: Beilstein:225330 "Beilstein Registry Number" xref: Gmelin:283703 "Gmelin Registry Number" xref: ChemIDplus:76-73-3 "CAS Registry Number" xref: NIST Chemistry WebBook:76-73-3 "CAS Registry Number" xref: KEGG COMPOUND:C07244 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:9536 name: thiamylal synonym: "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid" RELATED [KEGG COMPOUND:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "Thiamylal" EXACT [KEGG COMPOUND:] synonym: "dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "thioseconal" RELATED [ChemIDplus:] synonym: "C12H18N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" RELATED InChI [ChEBI:] xref: Beilstein:225331 "Beilstein Registry Number" xref: ChemIDplus:77-27-0 "CAS Registry Number" xref: NIST Chemistry WebBook:77-27-0 "CAS Registry Number" xref: KEGG COMPOUND:C07846 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:33202 name: 2-thiobarbituric acid synonym: "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiobarbituric acid" EXACT [ChemIDplus:] synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC:] synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "thiobarbituric acid" RELATED [ChemIDplus:] synonym: "C4H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "O=C1CC(=O)NC(=S)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" RELATED InChI [ChEBI:] xref: Gmelin:101333 "Gmelin Registry Number" xref: Beilstein:120663 "Beilstein Registry Number" xref: ChemIDplus:504-17-6 "CAS Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:6758 name: mephobarbital synonym: "1-methylphenobarbital" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenylbarbituric acid" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylphenobarbital" RELATED [NIST Chemistry WebBook:] synonym: "Mebaral" RELATED [ChemIDplus:] synonym: "Mephobarbital" EXACT [KEGG COMPOUND:] synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(=O)NC(=O)N(C)C1=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:115-38-8 "CAS Registry Number" xref: KEGG COMPOUND:115-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:115-38-8 "CAS Registry Number" xref: Beilstein:256144 "Beilstein Registry Number" xref: Gmelin:282754 "Gmelin Registry Number" xref: KEGG COMPOUND:C07829 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:28492 name: 5-methylbarbituric acid alt_id: CHEBI:2093 alt_id: CHEBI:20606 synonym: "5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [ChemIDplus:] synonym: "5-methylbarbituric acid" EXACT [ChemIDplus:] synonym: "5-methylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Methylbarbiturate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:] synonym: "CC1C(=O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/f/h6-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:2417-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C05281 "KEGG COMPOUND" xref: Beilstein:127336 "Beilstein Registry Number" is_a: CHEBI:22693 [Term] id: CHEBI:1543 name: 3-hydroxyhexobarbital synonym: "3-Hydroxyhexobarbital" EXACT [KEGG COMPOUND:] synonym: "5-(cyclohex-1-en-1-yl)-1-hydroxy-3,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)N(O)C(=O)C(C)(C1=O)C2=CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03068 "KEGG COMPOUND" is_a: CHEBI:22693 [Term] id: CHEBI:1643 name: 3-oxohexobarbital synonym: "5-(cyclohex-1-en-1-yl)-3,5-dimethyl-1,2,4,6-tetraoxohexahydropyrimidin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H15N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C2=CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:22693 [Term] id: CHEBI:16535 name: piperazine-2,5-dione alt_id: CHEBI:939 alt_id: CHEBI:19386 alt_id: CHEBI:11455 synonym: "piperazine-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Diazacyclohexane-1,4-dione" RELATED [KEGG COMPOUND:] synonym: "2,5-Dioxopiperazine" RELATED [KEGG COMPOUND:] synonym: "2,5-Piperazinedione" RELATED [KEGG COMPOUND:] synonym: "Diketopiperazine" RELATED [KEGG COMPOUND:] synonym: "Glycine anhydride" RELATED [KEGG COMPOUND:] synonym: "piperazine-2,5-dione" EXACT [IntEnz:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CNC(=O)CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/f/h5-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:106-57-0 "CAS Registry Number" xref: NIST Chemistry WebBook:106-57-0 "CAS Registry Number" xref: Beilstein:112112 "Beilstein Registry Number" xref: Gmelin:217756 "Gmelin Registry Number" xref: KEGG COMPOUND:106-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C02777 "KEGG COMPOUND" is_a: CHEBI:46846 is_a: CHEBI:36588 [Term] id: CHEBI:43574 name: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide is_a: CHEBI:26513 is_a: CHEBI:25477 is_a: CHEBI:29347 is_a: CHEBI:36588 is_a: CHEBI:46948 [Term] id: CHEBI:40338 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is_a: CHEBI:37143 is_a: CHEBI:46947 is_a: CHEBI:46948 is_a: CHEBI:36588 [Term] id: CHEBI:40138 name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one is_a: CHEBI:46947 is_a: CHEBI:46948 is_a: CHEBI:37143 is_a: CHEBI:36588 [Term] id: CHEBI:8212 name: pimozide synonym: "1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Halomonth" RELATED BRAND_NAME [DrugBank:] synonym: "Neoperidole" RELATED BRAND_NAME [DrugBank:] synonym: "Opiran" RELATED BRAND_NAME [DrugBank:] synonym: "Orap" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Pimozide" EXACT [KEGG COMPOUND:] synonym: "pimozida" RELATED INN [ChemIDplus:] synonym: "pimozide" RELATED INN [ChemIDplus:] synonym: "pimozide" EXACT [IUPHAR:] synonym: "pimozidum" RELATED INN [ChemIDplus:] synonym: "C28H29F2N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/f/h31H" RELATED InChI [ChEBI:] xref: ChemIDplus:2062-78-4 "CAS Registry Number" xref: KEGG COMPOUND:2062-78-4 "CAS Registry Number" xref: Beilstein:729089 "Beilstein Registry Number" xref: KEGG COMPOUND:C07566 "KEGG COMPOUND" xref: KEGG DRUG:D00560 "KEGG DRUG" xref: DrugBank:DB01100 "DrugBank" is_a: CHEBI:37955 is_a: CHEBI:48279 is_a: CHEBI:35476 is_a: CHEBI:22715 is_a: CHEBI:36588 is_a: CHEBI:37143 is_a: CHEBI:48585 [Term] id: CHEBI:8871 name: risperidone synonym: "3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Risperdal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Risperin" RELATED BRAND_NAME [DrugBank:] synonym: "Rispolept" RELATED BRAND_NAME [DrugBank:] synonym: "Rispolin" RELATED BRAND_NAME [DrugBank:] synonym: "Sequinan" RELATED BRAND_NAME [DrugBank:] synonym: "risperidona" RELATED INN [ChemIDplus:] synonym: "risperidone" EXACT [IUPHAR:] synonym: "risperidone" RELATED INN [KEGG DRUG:] synonym: "risperidonum" RELATED INN [ChemIDplus:] synonym: "C23H27FN4O2" RELATED FORMULA [KEGG DRUG:] synonym: "CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106266-06-2 "CAS Registry Number" xref: KEGG DRUG:106266-06-2 "CAS Registry Number" xref: Beilstein:4891881 "Beilstein Registry Number" xref: KEGG DRUG:D00426 "KEGG DRUG" xref: DrugBank:DB00734 "DrugBank" xref: Patent:EP196132 "Patent" xref: Patent:US4804663 "Patent" is_a: CHEBI:38932 is_a: CHEBI:46700 is_a: CHEBI:37143 is_a: CHEBI:36588 is_a: CHEBI:48279 is_a: CHEBI:35476 is_a: CHEBI:37890 is_a: CHEBI:37955 is_a: CHEBI:48585 [Term] id: CHEBI:9122 name: sertindole synonym: "1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "SerLect" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Serdolect" RELATED BRAND_NAME [DrugBank:] synonym: "Serlect" RELATED BRAND_NAME [DrugBank:] synonym: "Sertindole" EXACT [KEGG COMPOUND:] synonym: "sertindol" RELATED INN [ChemIDplus:] synonym: "sertindole" RELATED INN [KEGG DRUG:] synonym: "sertindolum" RELATED INN [ChemIDplus:] synonym: "C24H26ClFN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccc(cc1)-n2cc(C3CCN(CC3)CCN4CCNC4=O)c5cc(Cl)ccc25" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:106516-24-9 "CAS Registry Number" xref: KEGG COMPOUND:106516-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C07567 "KEGG COMPOUND" xref: KEGG DRUG:D00561 "KEGG DRUG" xref: DrugBank:DB06144 "DrugBank" is_a: CHEBI:48279 is_a: CHEBI:37890 is_a: CHEBI:37955 is_a: CHEBI:48559 is_a: CHEBI:38261 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:36588 is_a: CHEBI:35476 is_a: CHEBI:48585 [Term] id: CHEBI:44605 name: 8-oxoguanine alt_id: CHEBI:44603 alt_id: CHEBI:29116 synonym: "8-OXOGUANINE" EXACT [MSDchem:] synonym: "2-amino-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N5O2" RELATED FORMULA [MSDchem:] synonym: "NC1=NC2=NC(=O)N=C2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)" RELATED InChI [ChEBI:] xref: MSDchem:OXG "MSDchem" xref: ChemIDplus:82014-86-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:16235 is_a: CHEBI:36588 [Term] id: CHEBI:49040 name: ezetimibe synonym: "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Ezedoc" RELATED BRAND_NAME [DrugBank:] synonym: "Ezetrol" RELATED BRAND_NAME [DrugBank:] synonym: "Zetia" RELATED BRAND_NAME [KEGG DRUG:] synonym: "ezetimibe" RELATED INN [ChemIDplus:] synonym: "C24H21F2NO3" RELATED FORMULA [KEGG DRUG:] synonym: "[H][C@]1([C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c3ccc(F)cc3)c4ccc(O)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:163222-33-1 "CAS Registry Number" xref: Beilstein:7981967 "Beilstein Registry Number" xref: KEGG DRUG:D01966 "KEGG DRUG" xref: DrugBank:DB00973 "DrugBank" is_a: CHEBI:38777 is_a: CHEBI:36588 is_a: CHEBI:37143 is_a: CHEBI:35821 is_a: CHEBI:35679 is_a: CHEBI:35221 [Term] id: CHEBI:2374 name: acanthicifoline synonym: "5-methoxy-1-methyl-1,4-dihydro-2,7-naphthyridin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acanthicifoline" EXACT [KEGG COMPOUND:] synonym: "C10H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CN=CC2=C1CC(=O)NC2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:76193-60-7 "CAS Registry Number" xref: KEGG COMPOUND:C09907 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36629 is_a: CHEBI:36588 [Term] id: CHEBI:2534 name: alamarine synonym: "2-hydroxy-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alamarine" EXACT [KEGG COMPOUND:] synonym: "C19H18N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=C2C(CCN3C(=O)C4=CN=CC([C@@H](C)O)=C4C=C23)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:77156-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C09326 "KEGG COMPOUND" is_a: CHEBI:49316 is_a: CHEBI:36588 is_a: CHEBI:49317 [Term] id: CHEBI:2537 name: alangimarine synonym: "12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangimarine" EXACT [KEGG COMPOUND:] synonym: "C19H16N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)C3=CC4=C(C=C)C=NC=C4C(=O)N3CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3" RELATED InChI [ChEBI:] xref: Beilstein:4552958 "Beilstein Registry Number" xref: KEGG COMPOUND:77156-16-2 "CAS Registry Number" xref: KEGG COMPOUND:C09329 "KEGG COMPOUND" is_a: CHEBI:49316 is_a: CHEBI:36588 is_a: CHEBI:49317 [Term] id: CHEBI:36589 name: acyclic pseudoketones def: "Compounds in which an acyclic carbonyl group is bonded to one or two acyclic skeletal heteroatoms, except nitrogen, halogen, or halogenoid atoms, or to a heteroatom of a ring or ring system." [] synonym: "acyclic pseudoketone" RELATED [IUPAC:] synonym: "acyclic pseudoketones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36585 [Term] id: CHEBI:46754 name: hidden amides def: "Compounds in which an acyclic carbonyl group is bonded to one or two nitrogen atoms of a ring or ring system." [] is_a: CHEBI:36589 is_a: CHEBI:37622 [Term] id: CHEBI:36590 name: monocarboxylic hidden amides is_a: CHEBI:46754 is_a: CHEBI:29347 [Term] id: CHEBI:36591 name: 1-acetylpiperidine synonym: "1-(1-piperidinyl)ethanone" RELATED [NIST Chemistry WebBook:] synonym: "1-(piperidin-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetylpiperidine" EXACT [NIST Chemistry WebBook:] synonym: "N-Acetylpiperidin" RELATED [ChemIDplus:] synonym: "N-acetylpiperidine" RELATED [NIST Chemistry WebBook:] synonym: "methyl 1-piperidyl ketone" RELATED [ChemIDplus:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:109570 "Beilstein Registry Number" xref: Gmelin:26801 "Gmelin Registry Number" xref: ChemIDplus:618-42-8 "CAS Registry Number" xref: NIST Chemistry WebBook:618-42-8 "CAS Registry Number" is_a: CHEBI:36590 is_a: CHEBI:48591 [Term] id: CHEBI:15363 name: N-acetylindoxyl alt_id: CHEBI:7205 alt_id: CHEBI:21612 alt_id: CHEBI:12468 synonym: "1-(3-hydroxy-1H-indol-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-acetyl-1H-indol-3-ol" RELATED [ChEBI:] synonym: "Acetylindoxyl" RELATED [KEGG COMPOUND:] synonym: "N-Acetylindoxyl" EXACT [KEGG COMPOUND:] synonym: "N-acetylindoxyl" EXACT [ChEBI:] synonym: "N-acetylindoxyl" EXACT [IntEnz:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N1C=C(O)C2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02298 "KEGG COMPOUND" is_a: CHEBI:36590 is_a: CHEBI:24702 [Term] id: CHEBI:2670 name: ammodendrine synonym: "1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine" RELATED [IUPAC:] synonym: "1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "Ammodendrine" EXACT [KEGG COMPOUND:] synonym: "Spherocarpine" RELATED [KEGG COMPOUND:] synonym: "C12H20N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCCN1)C2=CN(CCC2)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:27542-15-0 "CAS Registry Number" xref: KEGG COMPOUND:494-15-5 "CAS Registry Number" xref: KEGG COMPOUND:C10125 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:36590 [Term] id: CHEBI:45267 name: praziquantel is_a: CHEBI:48338 is_a: CHEBI:36590 [Term] id: CHEBI:46844 name: N-acylpiperazines is_a: CHEBI:26144 is_a: CHEBI:46754 [Term] id: CHEBI:46917 name: N-carbonylpiperazines is_a: CHEBI:46844 [Term] id: CHEBI:45411 name: (S)-4-\{4-[3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazin-1-ylcarbonyl\}piperidine-1-carboximidamide alt_id: CHEBI:45408 alt_id: CHEBI:40180 is_a: CHEBI:35359 is_a: CHEBI:35358 is_a: CHEBI:46917 is_a: CHEBI:48591 [Term] id: CHEBI:42692 name: 5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl\}-1H-indole is_a: CHEBI:24828 is_a: CHEBI:46917 [Term] id: CHEBI:45885 name: 4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl\}carbonyl)benzonitrile is_a: CHEBI:18379 is_a: CHEBI:37143 is_a: CHEBI:46917 [Term] id: CHEBI:43544 name: 1-acetyl-4-(4-\{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl\}pyridin-2-yl)piperazine is_a: CHEBI:46848 is_a: CHEBI:38193 is_a: CHEBI:38207 is_a: CHEBI:35716 is_a: CHEBI:46917 [Term] id: CHEBI:45321 name: 2-\{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl\}-N-[2-(4-methoxyphenyl)ethyl]acetamide is_a: CHEBI:46848 is_a: CHEBI:46901 is_a: CHEBI:38338 is_a: CHEBI:46917 [Term] id: CHEBI:46919 name: N-carbamoylpiperazines is_a: CHEBI:47857 is_a: CHEBI:46917 [Term] id: CHEBI:4527 name: diethylcarbamazine is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:40496 name: (2S,4S,5S)-5-[((2S)-2-\{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl\}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide is_a: CHEBI:46846 is_a: CHEBI:46845 is_a: CHEBI:29347 is_a: CHEBI:46920 is_a: CHEBI:46919 [Term] id: CHEBI:46741 name: Nutlins def: "Nutlins (for Nutley inhibitors) are a family of cis-imidazoline analogues. They are MDM2 antagonists and are named after the location (Nutley) in which they were developed." [] synonym: "Nutlin" RELATED [ChEBI:] is_a: CHEBI:24780 is_a: CHEBI:35610 is_a: CHEBI:46919 [Term] id: CHEBI:46742 name: Nutlin-3 synonym: "cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one" RELATED [ChEBI:] synonym: "rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "nutlin 3" RELATED [ChEBI:] synonym: "C30H30Cl2N4O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(c(OC(C)C)c1)C2=N[C@@H]([C@@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1/f/h33H" RELATED InChI [ChEBI:] xref: Beilstein:10243211 "Beilstein Registry Number" xref: ChemIDplus:548472-68-0 "CAS Registry Number" is_a: CHEBI:46741 is_a: CHEBI:46846 [Term] id: CHEBI:45727 name: N-[2-(\{4-[3-(isopropylamino)pyridin-2-yl]piperazin-1-yl\}carbonyl)-1H-indol-5-yl]methanesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38207 is_a: CHEBI:46917 is_a: CHEBI:46921 [Term] id: CHEBI:42390 name: 3-\{(2S)-2-[(2-naphthylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl\}benzenecarboximidamide is_a: CHEBI:35359 is_a: CHEBI:35358 is_a: CHEBI:46917 [Term] id: CHEBI:42514 name: 3-\{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-naphthylsulfonyl)amino]-3-oxopropyl\}benzenecarboximidamide is_a: CHEBI:35358 is_a: CHEBI:46917 is_a: CHEBI:35359 [Term] id: CHEBI:43690 name: N-(4-\{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:46917 is_a: CHEBI:46845 is_a: CHEBI:38669 is_a: CHEBI:46921 [Term] id: CHEBI:47759 name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine is_a: CHEBI:36683 is_a: CHEBI:48634 is_a: CHEBI:46917 is_a: CHEBI:48591 [Term] id: CHEBI:47369 name: (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46956 is_a: CHEBI:46917 is_a: CHEBI:46853 [Term] id: CHEBI:46918 name: N-sulfonylpiperazines is_a: CHEBI:46844 is_a: CHEBI:35358 [Term] id: CHEBI:46436 name: 5-\{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl\}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one is_a: CHEBI:38669 is_a: CHEBI:46845 is_a: CHEBI:46918 [Term] id: CHEBI:46295 name: 2-\{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl\}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one is_a: CHEBI:46845 is_a: CHEBI:46906 is_a: CHEBI:46918 [Term] id: CHEBI:39726 name: 6,7-dimethoxy-4-\{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2-(1H)-yl\}quinazoline is_a: CHEBI:24922 is_a: CHEBI:38530 is_a: CHEBI:46918 is_a: CHEBI:46920 [Term] id: CHEBI:43385 name: 5-(2-methylpiperazine-1-sulfonyl)isoquinoline synonym: "1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE" RELATED [MSDchem:] synonym: "1-(5-Isoquinolinesulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine" RELATED [ChemIDplus:] synonym: "5-(2-methylpiperazine-1-sulfonyl)isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H17N3O2S" RELATED FORMULA [ChemIDplus:] synonym: "CC1CNCCN1S(=O)(=O)c2cccc3cnccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:5482740 "Beilstein Registry Number" xref: ChemIDplus:84477-87-2 "CAS Registry Number" xref: MSDchem:IQP "MSDchem" is_a: CHEBI:24922 is_a: CHEBI:46918 is_a: CHEBI:37700 [Term] id: CHEBI:47752 name: 1-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine is_a: CHEBI:36683 is_a: CHEBI:46918 is_a: CHEBI:48634 [Term] id: CHEBI:47750 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:48634 is_a: CHEBI:46846 [Term] id: CHEBI:47747 name: 4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-\{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl\}piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:25477 is_a: CHEBI:46918 is_a: CHEBI:48634 is_a: CHEBI:46846 [Term] id: CHEBI:47751 name: 4-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:36683 is_a: CHEBI:46846 is_a: CHEBI:46918 is_a: CHEBI:48634 [Term] id: CHEBI:47744 name: (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is_a: CHEBI:25477 is_a: CHEBI:36683 is_a: CHEBI:46918 is_a: CHEBI:46846 is_a: CHEBI:48634 is_a: CHEBI:38785 [Term] id: CHEBI:46766 name: N-acylpyrrolidines is_a: CHEBI:38260 is_a: CHEBI:46754 [Term] id: CHEBI:39772 name: N-(trans-4-\{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl\}cyclohexyl)-N-methylacetamide is_a: CHEBI:46766 is_a: CHEBI:46768 [Term] id: CHEBI:40476 name: 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one is_a: CHEBI:46769 is_a: CHEBI:46766 [Term] id: CHEBI:47943 name: aniracetam alt_id: CHEBI:40102 alt_id: CHEBI:31223 synonym: "1-(4-methoxybenzoyl)pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-p-anisoylpyrrolidin-2-one" RELATED [ChEBI:] synonym: "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE" RELATED [MSDchem:] synonym: "Aniracetam" EXACT [KEGG COMPOUND:] synonym: "C12H13NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(=O)N2CCCC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:4807205 "Beilstein Registry Number" xref: ChemIDplus:72432-10-1 "CAS Registry Number" xref: KEGG DRUG:D01883 "KEGG DRUG" xref: MSDchem:4MP "MSDchem" xref: KEGG COMPOUND:72432-10-1 "CAS Registry Number" xref: KEGG COMPOUND:C13355 "KEGG COMPOUND" is_a: CHEBI:38275 is_a: CHEBI:46766 [Term] id: CHEBI:42621 name: N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl\}methyl)benzamide is_a: CHEBI:46766 is_a: CHEBI:22702 [Term] id: CHEBI:45339 name: 6-(4-\{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl\}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium is_a: CHEBI:46746 relationship: has_functional_parent CHEBI:28179 is_a: CHEBI:46766 is_a: CHEBI:46768 [Term] id: CHEBI:39637 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [MSDchem:] synonym: "C15H25N3O" RELATED FORMULA [MSDchem:] synonym: "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:1AD "MSDchem" is_a: CHEBI:22339 is_a: CHEBI:29347 is_a: CHEBI:46766 [Term] id: CHEBI:40697 name: (1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine synonym: "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [MSDchem:] synonym: "C14H23N3O" RELATED FORMULA [MSDchem:] synonym: "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:AIA "MSDchem" is_a: CHEBI:22339 is_a: CHEBI:46766 [Term] id: CHEBI:40161 name: N-\{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl\}methanesulfonamide is_a: CHEBI:26151 is_a: CHEBI:35358 is_a: CHEBI:46766 [Term] id: CHEBI:41590 name: N-[(2R,3S)-1-((2S)-2-\{[(cyclopentylamino)carbonyl]amino\}-3-methylbutanoyl)-2-(1-formylcyclobutan-1-yl)pyrrolidin-3-yl]cyclopropanecarboxamide is_a: CHEBI:29347 is_a: CHEBI:47857 is_a: CHEBI:46766 [Term] id: CHEBI:47535 name: 1-[(3aR)-5-\{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl\}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone is_a: CHEBI:37847 is_a: CHEBI:46771 is_a: CHEBI:46766 is_a: CHEBI:37143 [Term] id: CHEBI:46945 name: N-acyldiazepanes is_a: CHEBI:38823 is_a: CHEBI:46754 [Term] id: CHEBI:46946 name: N-sulfonyldiazepanes is_a: CHEBI:46945 is_a: CHEBI:35358 [Term] id: CHEBI:42923 name: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:43149 name: 1-(1-hydroxyisoquinoline-5-sulfonyl)-1,4-diazepane is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:43871 name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline is_a: CHEBI:46946 is_a: CHEBI:24922 [Term] id: CHEBI:31593 name: fasudil hydrochloride is_a: CHEBI:24922 is_a: CHEBI:46946 [Term] id: CHEBI:46947 name: N-carbonyldiazepanes is_a: CHEBI:46945 [Term] id: CHEBI:48591 name: N-acylpiperidines is_a: CHEBI:26151 is_a: CHEBI:46754 [Term] id: CHEBI:45293 name: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine synonym: "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" RELATED [ChEBI:] synonym: "(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" EXACT [MSDchem:] synonym: "{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H35N3O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)C(=O)N6CCOCC6" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:10618461 "Beilstein Registry Number" xref: MSDchem:RCP "MSDchem" is_a: CHEBI:46955 is_a: CHEBI:38785 is_a: CHEBI:48576 is_a: CHEBI:48591 [Term] id: CHEBI:47163 name: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine is_a: CHEBI:48593 is_a: CHEBI:48585 is_a: CHEBI:48591 is_a: CHEBI:46848 is_a: CHEBI:35358 is_a: CHEBI:36683 [Term] id: CHEBI:45492 name: (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one is_a: CHEBI:48594 is_a: CHEBI:48591 is_a: CHEBI:48590 [Term] id: CHEBI:39688 name: (3R)-1-acetyl-3-methylpiperidine is_a: CHEBI:48591 [Term] id: CHEBI:41171 name: (4-benzylpiperidin-1-yl)-(5-amidinomethyl-3aH-indol-2-yl)methanone is_a: CHEBI:48591 is_a: CHEBI:46921 is_a: CHEBI:35359 [Term] id: CHEBI:45157 name: 1-[3-(1-\{[5-(2-phenylethyl)pyridin-3-yl]carbonyl\}piperidin-4-yl)phenyl]methanamine is_a: CHEBI:48591 is_a: CHEBI:25529 [Term] id: CHEBI:47664 name: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine synonym: "Cc1cnc2c(CCc3cc(Cl)ccc3\\C2=C4/CCN(CC4)C(=O)Cc5ccncc5)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:36683 is_a: CHEBI:48593 is_a: CHEBI:48591 [Term] id: CHEBI:44489 name: [(1R)-2-(3-\{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl\}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:25477 is_a: CHEBI:48591 is_a: CHEBI:48613 [Term] id: CHEBI:41207 name: 3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide is_a: CHEBI:22702 is_a: CHEBI:48591 is_a: CHEBI:35359 [Term] id: CHEBI:47097 name: 4-(2-\{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl\}-2-oxoethyl)piperidine-1-carboxamide is_a: CHEBI:37141 is_a: CHEBI:36683 is_a: CHEBI:48593 is_a: CHEBI:48592 is_a: CHEBI:48591 is_a: CHEBI:48585 [Term] id: CHEBI:47315 name: 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:48591 is_a: CHEBI:48590 [Term] id: CHEBI:40355 name: 5-pentyl-N-\{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl\}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridin-2-carboxamide is_a: CHEBI:22888 is_a: CHEBI:48591 is_a: CHEBI:48634 is_a: CHEBI:25529 [Term] id: CHEBI:42546 name: piperidine-1-carbaldehyde is_a: CHEBI:48591 [Term] id: CHEBI:42150 name: ethyl oxo(piperidin-1-yl)acetate is_a: CHEBI:48591 [Term] id: CHEBI:9233 name: spiperone synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:] synonym: "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Spiropitan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "espiperona" RELATED INN [ChemIDplus:] synonym: "spiperone" RELATED INN [ChemIDplus:] synonym: "spiperonum" RELATED INN [ChemIDplus:] synonym: "C23H26FN3O2" RELATED FORMULA [KEGG DRUG:] synonym: "Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:632204 "Beilstein Registry Number" xref: ChemIDplus:749-02-0 "CAS Registry Number" xref: KEGG DRUG:749-02-0 "CAS Registry Number" xref: KEGG DRUG:D01051 "KEGG DRUG" is_a: CHEBI:48561 is_a: CHEBI:48279 is_a: CHEBI:37890 is_a: CHEBI:35476 is_a: CHEBI:37143 is_a: CHEBI:35624 is_a: CHEBI:36585 [Term] id: CHEBI:36604 name: metal carbonyls synonym: "metal carbonyls" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36586 [Term] id: CHEBI:30372 name: tetracarbonylnickel synonym: "Nickel carbonyl" RELATED [ChemIDplus:] synonym: "Nickel tetracarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "[Ni(CO)4]" RELATED [IUPAC:] synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylnickel(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4NiO4" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Ni](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CO.Ni/c4*1-2;" RELATED InChI [ChEBI:] xref: Gmelin:101586 "Gmelin Registry Number" xref: ChemIDplus:13463-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:13463-39-3 "CAS Registry Number" xref: MolBase:138 "MolBase" xref: Gmelin:3135 "Gmelin Registry Number" xref: Beilstein:6122797 "Beilstein Registry Number" xref: Beilstein:6711606 "Beilstein Registry Number" is_a: CHEBI:35438 is_a: CHEBI:36604 [Term] id: CHEBI:30251 name: pentacarbonyliron synonym: "Iron pentacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "[Fe(CO)5]" RELATED [IUPAC:] synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacarbonyliron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeO5" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CO.Fe/c5*1-2;" RELATED InChI [ChEBI:] xref: ChemIDplus:13463-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13463-40-6 "CAS Registry Number" xref: Gmelin:3567 "Gmelin Registry Number" xref: Gmelin:3568 "Gmelin Registry Number" xref: MolBase:49 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:30840 name: dicarbonyldinitrosyliron synonym: "[Fe(CO)2(NO)2]" RELATED [MolBase:] synonym: "dicarbonyldinitrosyliron" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbonyldinitrosyliron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2FeN2O4" RELATED FORMULA [ChEBI:] synonym: "O=N[Fe](N=O)(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CO.Fe.2NO/c2*1-2;;2*1-2/q;;+2;2*-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13682-74-1 "CAS Registry Number" xref: MolBase:231 "MolBase" xref: Gmelin:26982 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:30666 name: bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo) synonym: "[(OC)3(Cp)MoMo(CO)3(Cp)]" RELATED [ChEBI:] synonym: "[Mo(CO)3(Cp)]2" RELATED [ChEBI:] synonym: "[Mo(Mo(CO)3Cp)(CO)3Cp]" RELATED [MolBase:] synonym: "bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10Mo2O6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo]1234(C#[O])(C#[O])(C5C1C2C3C45)[Mo]6789(C#[O])(C#[O])(C#[O])C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:1051867 "Gmelin Registry Number" xref: MolBase:964 "MolBase" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30668 name: bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+) synonym: "[MoBr(CO)3(diars)](+)" RELATED [IUPAC:] synonym: "[MoBr(CO)3Diars](+)" RELATED [MolBase:] synonym: "bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)" EXACT [IUPAC:] synonym: "C13H16As2BrMoO3" RELATED FORMULA [ChEBI:] synonym: "C[As]1(C)C2=CC=CC=C2[As](C)(C)[Mo-]1(Br)(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18As2.3CO.BrH.Mo/c1-11(2)9-7-5-6-8-10(9)12(3)4;3*1-2;;/h5-8,11-12H,1-4H3;;;;1H;/q+2;;;;;-2/p-1" RELATED InChI [ChEBI:] xref: MolBase:318 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35202 [Term] id: CHEBI:30665 name: carbonylbis(eta(5)-cyclopentadienyl)molybdenum synonym: "[Mo(eta(5)-C5H5)2(CO)]" RELATED [IUPAC:] synonym: "[Mo(CO)Cp2]" RELATED [MolBase:] synonym: "carbonylbis(eta(5)-cyclopentadienyl)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10MoO" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo]123456789C%10C1C2C3C4%10.C5%11C6C7C8C9%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;" RELATED InChI [ChEBI:] xref: Gmelin:51025 "Gmelin Registry Number" xref: MolBase:938 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35202 [Term] id: CHEBI:30670 name: tricarbonyl(diethylenetriamine)molybdenum synonym: "[Mo(CO)3(dien)]" RELATED [IUPAC:] synonym: "[Mo(CO)3Dien]" RELATED [MolBase:] synonym: "tricarbonyl[N-(2-aminoethyl)ethane-1,2-diamine]molybdenum(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13MoN3O3" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]2([H])CC[N]([H])([H])[Mo]12(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H13N3.3CO.Mo/c5-1-3-7-4-2-6;3*1-2;/h7H,1-6H2;;;;" RELATED InChI [ChEBI:] xref: MolBase:279 "MolBase" xref: Gmelin:281041 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30508 name: hexacarbonylmolybdenum synonym: "Molybdenum hexacarbonyl" RELATED [NIST Chemistry WebBook:] synonym: "[Mo(CO)6]" RELATED [MolBase:] synonym: "hexacarbonylmolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylmolybdenum(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6MoO6" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CO.Mo/c6*1-2;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13939-06-5 "CAS Registry Number" xref: MolBase:2 "MolBase" xref: Gmelin:3798 "Gmelin Registry Number" xref: Gmelin:562210 "Gmelin Registry Number" is_a: CHEBI:35202 is_a: CHEBI:36604 [Term] id: CHEBI:30250 name: tetracarbonylferrate(2-) synonym: "[Fe(CO)4](2-)" RELATED [IUPAC:] synonym: "tetracarbonylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracarbonylferrate(-II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4FeO4" RELATED FORMULA [ChEBI:] synonym: "N#C[Fe--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.Fe/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] xref: MolBase:264 "MolBase" xref: Gmelin:82666 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:36604 [Term] id: CHEBI:37856 name: hexacarbonylvanadate(1-) synonym: "[V(CO)6](-)" RELATED [MolBase:] synonym: "hexacarbonylvanadate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylvanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CO.V/c6*1-2;/q;;;;;;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:20644-87-5 "CAS Registry Number" xref: NIST Chemistry WebBook:20644-87-5 "CAS Registry Number" xref: Gmelin:27710 "Gmelin Registry Number" xref: MolBase:407 "MolBase" is_a: CHEBI:36604 is_a: CHEBI:35166 [Term] id: CHEBI:37857 name: hexacarbonylvanadium synonym: "[V(CO)6]" RELATED [MolBase:] synonym: "hexacarbonylvanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacarbonylvanadium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6O6V" RELATED FORMULA [ChEBI:] synonym: "[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CO.V/c6*1-2;" RELATED InChI [ChEBI:] xref: MolBase:274 "MolBase" xref: Gmelin:3893 "Gmelin Registry Number" is_a: CHEBI:36604 is_a: CHEBI:35166 [Term] id: CHEBI:35873 name: carboxylic anhydrides def: "Anhydrides derived from carboxylic acids." [] synonym: "carboxylic anhydride" RELATED [ChEBI:] synonym: "carboxylic anhydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36606 is_a: CHEBI:36586 [Term] id: CHEBI:36631 name: acyclic carboxylic anhydrides synonym: "acyclic carboxylic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic carboxylic anhydride" RELATED [ChEBI:] is_a: CHEBI:35873 is_a: CHEBI:36608 [Term] id: CHEBI:36610 name: acetic anhydride synonym: "Essigsaeureanhydrid" RELATED [ChEBI:] synonym: "acetanhydride" RELATED [NIST Chemistry WebBook:] synonym: "acetic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl oxide" RELATED [ChemIDplus:] synonym: "anhydride acetique" RELATED [ChEBI:] synonym: "ethanoic anhydrate" RELATED [NIST Chemistry WebBook:] synonym: "ethanoic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "C4H6O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-24-7 "CAS Registry Number" xref: NIST Chemistry WebBook:108-24-7 "CAS Registry Number" xref: Gmelin:26415 "Gmelin Registry Number" xref: Beilstein:385737 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:36633 name: acetic benzoic anhydride synonym: "acetic benzoic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O3" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2357699 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:36657 name: formic anhydride synonym: "formic acid anhydride" RELATED [NIST Chemistry WebBook:] synonym: "formic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O3" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OC([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O3/c3-1-5-2-4/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:1041427 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1558-67-4 "CAS Registry Number" xref: Beilstein:1901016 "Beilstein Registry Number" is_a: CHEBI:36631 [Term] id: CHEBI:48500 name: tert-butoxycarbonyl anhydride synonym: "BOC-anhydride" RELATED [ChemIDplus:] synonym: "Boc2O" RELATED [ChEBI:] synonym: "Di(tert-butyl) carbonate" RELATED [ChemIDplus:] synonym: "bis(tert-butoxycarbonyl)oxide" RELATED [ChEBI:] synonym: "di-tert-butyl dicarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H18O5" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3" RELATED InChI [ChEBI:] xref: Beilstein:1911173 "Beilstein Registry Number" xref: ChemIDplus:24424-99-5 "CAS Registry Number" is_a: CHEBI:36631 relationship: has_functional_parent CHEBI:48501 [Term] id: CHEBI:48501 name: dicarbonic acid synonym: "Pyrocarbonic acid" RELATED [ChemIDplus:] synonym: "dicarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)OC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" RELATED InChI [ChEBI:] xref: Beilstein:4957088 "Beilstein Registry Number" xref: ChemIDplus:503-81-1 "CAS Registry Number" is_a: CHEBI:36631 is_a: CHEBI:36961 [Term] id: CHEBI:48002 name: ketenes def: "Carbonyl compounds where the C=O bond is conjugated to an alkylidene group." [] synonym: "[*]C([*])=C=O" RELATED SMILES [ChEBI:] is_a: CHEBI:36586 [Term] id: CHEBI:48003 name: ethenone synonym: "Carbomethene" RELATED [ChemIDplus:] synonym: "Ethylenone" RELATED [NIST Chemistry WebBook:] synonym: "Ketene" RELATED [ChemIDplus:] synonym: "Keto-ethylene" RELATED [ChemIDplus:] synonym: "ethenone" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [ChemIDplus:] synonym: "C=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O/c1-2-3/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1098282 "Beilstein Registry Number" xref: Gmelin:24996 "Gmelin Registry Number" xref: ChemIDplus:463-51-4 "CAS Registry Number" xref: NIST Chemistry WebBook:463-51-4 "CAS Registry Number" is_a: CHEBI:48002 [Term] id: CHEBI:46629 name: oxo group alt_id: CHEBI:44607 alt_id: CHEBI:29353 synonym: "OXO GROUP" EXACT [MSDchem:] synonym: "=O" RELATED [IUPAC:] synonym: "oxo" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] xref: MSDchem:OXO "MSDchem" relationship: is_substituent_group_from CHEBI:15377 is_a: CHEBI:33246 relationship: is_part_of CHEBI:36587 [Term] id: CHEBI:36598 name: heterones def: "Organic compounds having an oxygen atom formally doubly bonded to a heteroatom." [] synonym: "heterone" EXACT IUPAC_NAME [IUPAC:] synonym: "heterones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36587 [Term] id: CHEBI:36599 name: acyclic heterones is_a: CHEBI:36598 [Term] id: CHEBI:36601 name: triphenylphosphane oxide synonym: "Triphenylphosphanoxid" RELATED [NIST Chemistry WebBook:] synonym: "triphenyl phosphine oxide" RELATED [ChemIDplus:] synonym: "triphenyl phosphorus oxide" RELATED [ChemIDplus:] synonym: "triphenyl-lambda(5)-phosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylphosphane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylphosphanoxide" RELATED [NIST Chemistry WebBook:] synonym: "triphenylphosphine oxide" RELATED [ChemIDplus:] synonym: "C18H15OP" RELATED FORMULA [ChEBI:] synonym: "O=P(c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" RELATED InChI [ChEBI:] xref: Gmelin:6758 "Gmelin Registry Number" xref: Beilstein:745854 "Beilstein Registry Number" xref: ChemIDplus:791-28-6 "CAS Registry Number" xref: NIST Chemistry WebBook:791-28-6 "CAS Registry Number" is_a: CHEBI:36599 [Term] id: CHEBI:37195 name: triphenylbismuthane oxide synonym: "(C6H5)3Bi=O" RELATED [IUPAC:] synonym: "[BiOPh3]" RELATED [IUPAC:] synonym: "oxo(triphenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "triphenyl-lambda(5)-bismuthanone" EXACT IUPAC_NAME [IUPAC:] synonym: "triphenylbismuthane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15BiO" RELATED FORMULA [ChEBI:] synonym: "O=[Bi](c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" RELATED InChI [ChEBI:] xref: Gmelin:108240 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37200 is_a: CHEBI:36599 [Term] id: CHEBI:36600 name: cyclic heterones is_a: CHEBI:36598 [Term] id: CHEBI:36603 name: thiophene oxide synonym: "lambda(4)-thiophen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene 1-oxide" RELATED [IUPAC:] synonym: "thiophene oxide" EXACT [IUPAC:] synonym: "C4H4OS" RELATED FORMULA [ChEBI:] synonym: "O=s1cccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4OS/c5-6-3-1-2-4-6/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:1236530 "Beilstein Registry Number" is_a: CHEBI:36600 relationship: has_functional_parent CHEBI:30856 [Term] id: CHEBI:36606 name: acid anhydrides def: "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl." [] synonym: "acid anhydride" RELATED [IUPAC:] synonym: "acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "anhydride d'acide" RELATED [ChEBI:] is_a: CHEBI:33244 [Term] id: CHEBI:36607 name: cyclic acid anhydrides def: "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring." [] synonym: "cyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclic anhydrides" RELATED [IUPAC:] is_a: CHEBI:36606 [Term] id: CHEBI:37798 name: cyclic phosphorus acid anhydrides is_a: CHEBI:36607 [Term] id: CHEBI:16517 name: cyclotriphosphoric acid alt_id: CHEBI:15260 alt_id: CHEBI:29204 alt_id: CHEBI:9726 synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "trimetaphosphate" RELATED [IntEnz:] synonym: "2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclo-triphosphoric acid" RELATED [IUPAC:] synonym: "H3P3O9" RELATED [IUPAC:] synonym: "tri-mu-oxido-tris(hydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "trimetaphosphoric acid" RELATED [ChemIDplus:] synonym: "Trimetaphosphate" RELATED [KEGG COMPOUND:] synonym: "H3O9P3" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)OP(O)(=O)OP(O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)" RELATED InChI [ChEBI:] xref: ChemIDplus:13566-25-1 "CAS Registry Number" xref: KEGG COMPOUND:C02466 "KEGG COMPOUND" is_a: CHEBI:33457 is_a: CHEBI:33596 is_a: CHEBI:37798 [Term] id: CHEBI:36608 name: acyclic acid anhydrides synonym: "acyclic acid anhydride" RELATED [ChEBI:] synonym: "acyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "acyclic anhydrides" RELATED [IUPAC:] is_a: CHEBI:36606 [Term] id: CHEBI:37786 name: acyclic phosphorus acid anhydrides is_a: CHEBI:36608 [Term] id: CHEBI:29664 name: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid is_a: CHEBI:37786 [Term] id: CHEBI:29205 name: diphosphonic acid synonym: "mu-oxido-bis(hydridohydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P2H2O5" RELATED [IUPAC:] synonym: "[(OH)P(H)(O)OP(H)(O)(OH)]" RELATED [IUPAC:] synonym: "diphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrophosphonic acid" RELATED [ChemIDplus:] synonym: "H4O5P2" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(=O)OP([H])(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/f/h1,3H" RELATED InChI [ChEBI:] xref: ChemIDplus:36465-90-4 "CAS Registry Number" xref: Gmelin:82148 "Gmelin Registry Number" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33463 is_a: CHEBI:37786 [Term] id: CHEBI:29888 name: diphosphoric acid alt_id: CHEBI:8683 alt_id: CHEBI:45067 synonym: "Diphosphorsaeure" RELATED [ChEBI:] synonym: "Pyrophosphorsaeure" RELATED [ChEBI:] synonym: "acide diphosphorique" RELATED [ChEBI:] synonym: "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P2O7" RELATED [IUPAC:] synonym: "Pyrophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "[(HO)2P(O)OP(O)(OH)2]" RELATED [IUPAC:] synonym: "diphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PYROPHOSPHATE" RELATED [MSDchem:] synonym: "H4O7P2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:2466-09-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2466-09-3 "CAS Registry Number" xref: Gmelin:82619 "Gmelin Registry Number" xref: KEGG COMPOUND:2466-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C00013 "KEGG COMPOUND" xref: MSDchem:PPV "MSDchem" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33017 is_a: CHEBI:37786 [Term] id: CHEBI:39949 name: triphosphoric acid alt_id: CHEBI:39942 alt_id: CHEBI:29203 synonym: "acide triphosphorique" RELATED [ChEBI:] synonym: "TRIPHOSPHATE" RELATED [MSDchem:] synonym: "triphosphoric acid" EXACT [MSDchem:] synonym: "1,7-dihydrido-2,4,6-trihydroxido-2,4,6-trioxido-1,3,5,7-tetraoxy-2,4,6-triphosphy-[7]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "catena-triphosphoric acid" RELATED [IUPAC:] synonym: "H5P3O10" RELATED [IUPAC:] synonym: "Triphosphorsaeure" RELATED [ChEBI:] synonym: "bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxido-1kappa(2)O,2kappaO,3kappa(2)O-di-mu-oxido-trioxido-1kappaO,2kappaO,3kappaO-triphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H5O10P3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5,7H" RELATED InChI [ChEBI:] xref: MSDchem:3PO "MSDchem" xref: ChemIDplus:10380-08-2 "CAS Registry Number" xref: Gmelin:185379 "Gmelin Registry Number" xref: KEGG COMPOUND:C00536 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:48313 is_a: CHEBI:33457 is_a: CHEBI:37786 [Term] id: CHEBI:32959 name: triphosphate group synonym: "-O-PO(OH)-O-PO(OH)-O-PO(OH)2" RELATED [ChEBI:] synonym: "H4O10P3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:39949 [Term] id: CHEBI:37787 name: acyclic mixed acid anhydrides is_a: CHEBI:36608 [Term] id: CHEBI:16826 name: acyl phosphates alt_id: CHEBI:13725 alt_id: CHEBI:22222 alt_id: CHEBI:2454 alt_id: CHEBI:13246 synonym: "Acyl phosphate" RELATED [KEGG COMPOUND:] synonym: "an acyl phosphate" RELATED [IntEnz:] xref: KEGG COMPOUND:C02133 "KEGG COMPOUND" is_a: CHEBI:37787 is_a: CHEBI:25703 [Term] id: CHEBI:17402 name: 2-methylpropanoyl phosphate alt_id: CHEBI:1213 alt_id: CHEBI:11628 alt_id: CHEBI:19711 synonym: "2-methylpropanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutyryl phosphate" RELATED [ChEBI:] synonym: "2-Methylpropanoyl phosphate" EXACT [KEGG COMPOUND:] synonym: "2-Methylpropionyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03754 "KEGG COMPOUND" is_a: CHEBI:16826 [Term] id: CHEBI:22191 name: acetyl phosphate(2-) synonym: "acetyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2/fC2H3O5P/q-2" RELATED InChI [ChEBI:] xref: UM-BBD:19926-71-7 "CAS Registry Number" xref: Gmelin:325632 "Gmelin Registry Number" xref: Beilstein:3589395 "Beilstein Registry Number" xref: UM-BBD:c0049 "UM-BBD compID" is_a: CHEBI:16826 relationship: is_conjugate_base_of CHEBI:13711 [Term] id: CHEBI:17260 name: butanoyl dihydrogen phosphate alt_id: CHEBI:22952 alt_id: CHEBI:13925 alt_id: CHEBI:3236 alt_id: CHEBI:13927 synonym: "butanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "butanoyl phosphate" RELATED [IntEnz:] synonym: "Butanoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "Butanoylphosphate" RELATED [KEGG COMPOUND:] synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02527 "KEGG COMPOUND" is_a: CHEBI:16826 [Term] id: CHEBI:17672 name: carbamoyl phosphate alt_id: CHEBI:3389 alt_id: CHEBI:41567 alt_id: CHEBI:13942 alt_id: CHEBI:23005 synonym: "Carbamyl phosphate" RELATED [ChemIDplus:] synonym: "aminocarbonyl dihydrogen phosphate" RELATED [ChEBI:] synonym: "carbamic phosphoric monoanhydride" RELATED [CBN:] synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "monocarbamoyl phosphate" RELATED [CBN:] synonym: "Carbamoyl phosphate" RELATED [KEGG COMPOUND:] synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" RELATED [MSDchem:] synonym: "CH4NO5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)" RELATED InChI [ChEBI:] xref: ChemIDplus:590-55-6 "CAS Registry Number" xref: KEGG COMPOUND:C00169 "KEGG COMPOUND" xref: MSDchem:CP "MSDchem" is_a: CHEBI:16826 [Term] id: CHEBI:24090 name: formyl phosphate(2-) synonym: "formyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO5P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2/fCHO5P/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3539822 "Beilstein Registry Number" is_a: CHEBI:16826 relationship: is_conjugate_base_of CHEBI:14280 [Term] id: CHEBI:15350 name: acetyl dihydrogen phosphate alt_id: CHEBI:46262 alt_id: CHEBI:2407 synonym: "(acetyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acetic acid, monoanhydride with phosphoric acid" RELATED [ChemIDplus:] synonym: "acetic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "acetyl phosphate" RELATED [IntEnz:] synonym: "monoacetyl phosphate" RELATED [IUPAC:] synonym: "ACETYLPHOSPHATE" RELATED [MSDchem:] synonym: "Acetyl phosphate" RELATED [KEGG COMPOUND:] synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] xref: Beilstein:1764251 "Beilstein Registry Number" xref: ChemIDplus:590-54-5 "CAS Registry Number" xref: MSDchem:UVW "MSDchem" xref: KEGG COMPOUND:C00227 "KEGG COMPOUND" is_a: CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:13711 [Term] id: CHEBI:13711 name: acetyl phosphate(1-) synonym: "acetyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "acetyl phosphate" RELATED [IntEnz:] synonym: "C2H4O5P" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1/fC2H4O5P/h4H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:22191 relationship: is_conjugate_base_of CHEBI:15350 [Term] id: CHEBI:16729 name: formyl dihydrogen phosphate alt_id: CHEBI:5148 synonym: "(formyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "formic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "formyl dihydrogen phosphate" EXACT [IUPAC:] synonym: "formyl phosphate" RELATED [IntEnz:] synonym: "Formyl phosphate" RELATED [KEGG COMPOUND:] synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02405 "KEGG COMPOUND" is_a: CHEBI:16826 relationship: is_conjugate_acid_of CHEBI:14280 [Term] id: CHEBI:14280 name: formyl phosphate(1-) synonym: "formyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "formyl phosphate" RELATED [IntEnz:] synonym: "CH2O5P" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1/fCH2O5P/h3H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:16826 relationship: is_conjugate_base_of CHEBI:16729 relationship: is_conjugate_acid_of CHEBI:24090 [Term] id: CHEBI:3038 name: benzoyl phosphate is_a: CHEBI:16826 [Term] id: CHEBI:8478 name: propanoyl phosphate synonym: "CCC(=O)OP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H" RELATED InChI [ChEBI:] is_a: CHEBI:16826 [Term] id: CHEBI:37875 name: acyl sulfates is_a: CHEBI:37787 is_a: CHEBI:25704 [Term] id: CHEBI:38532 name: hydrazones def: "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues)." [] synonym: "hydrazones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33244 is_a: CHEBI:35352 [Term] id: CHEBI:2630 name: hydramethylnon synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "Amdro" RELATED [KEGG COMPOUND:] synonym: "Combat" RELATED [ChemIDplus:] synonym: "Hydramethylnon" EXACT [KEGG COMPOUND:] synonym: "Maxforce" RELATED [ChEBI:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" RELATED [ChemIDplus:] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" RELATED [ChemIDplus:] synonym: "C25H24F6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])\\C(=N\\N=C1/NCC(C)(C)CN1)C([H])=C([H])c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/f/h32-33H" RELATED InChI [ChEBI:] xref: ChemIDplus:6015162 "Beilstein Registry Number" xref: ChemIDplus:67485-29-4 "CAS Registry Number" xref: KEGG COMPOUND:67485-29-4 "CAS Registry Number" xref: KEGG COMPOUND:C10994 "KEGG COMPOUND" is_a: CHEBI:38499 is_a: CHEBI:38532 is_a: CHEBI:39447 is_a: CHEBI:37143 [Term] id: CHEBI:38531 name: (E,E)-hydramethylnon synonym: "(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one (5,5-dimethyltetrahydro-2(1H)-pyrimidinylidene)hydrazone" RELATED [NIST Chemistry WebBook:] synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one [(2E)-3-[4-(trifluoromethyl)phenyl]-1-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene]hydrazone" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H24F6N4" RELATED FORMULA [ChEBI:] synonym: "CC1(C)CNC(/NC1)=N\\N=C(\\C=C\\c2ccc(cc2)C(F)(F)F)/C=C/c3ccc(cc3)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+/f/h32-33H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:67485-29-4 "CAS Registry Number" xref: Beilstein:9095665 "Beilstein Registry Number" is_a: CHEBI:2630 [Term] id: CHEBI:33245 name: organic fundamental parents def: "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system." [] synonym: "organic parent hydrides" RELATED [ChEBI:] is_a: CHEBI:25700 is_a: CHEBI:37175 [Term] id: CHEBI:24632 name: hydrocarbons def: "Compounds consisting of carbon and hydrogen only." [] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33245 [Term] id: CHEBI:18310 name: alkanes alt_id: CHEBI:2576 alt_id: CHEBI:22317 alt_id: CHEBI:13435 def: "Acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] synonym: "alkane" RELATED [IntEnz:] synonym: "Alkane" RELATED [KEGG COMPOUND:] synonym: "RH" RELATED [KEGG COMPOUND:] synonym: "Alkan" RELATED [ChEBI:] synonym: "alkane" EXACT IUPAC_NAME [IUPAC:] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01371 "KEGG COMPOUND" is_a: CHEBI:24632 is_a: CHEBI:33653 [Term] id: CHEBI:16148 name: heptadecane alt_id: CHEBI:14393 alt_id: CHEBI:5671 alt_id: CHEBI:24511 synonym: "n-heptadecane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]15-CH3" RELATED [IUPAC:] synonym: "Heptadekan" RELATED [ChEBI:] synonym: "heptadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "heptadecane" EXACT [IntEnz:] synonym: "Heptadecane" EXACT [KEGG COMPOUND:] synonym: "C17H36" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1738898 "Beilstein Registry Number" xref: ChemIDplus:629-78-7 "CAS Registry Number" xref: NIST Chemistry WebBook:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:629-78-7 "CAS Registry Number" xref: KEGG COMPOUND:C01816 "KEGG COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:32925 name: margaryl group synonym: "CH3-[CH2]16-" RELATED [IUPAC:] synonym: "heptadecan-1-yl" RELATED [ChEBI:] synonym: "heptadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "margaryl" RELATED [ChEBI:] synonym: "C17H35" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16148 is_a: CHEBI:22323 [Term] id: CHEBI:16183 name: methane alt_id: CHEBI:25220 alt_id: CHEBI:48800 alt_id: CHEBI:14585 alt_id: CHEBI:6811 synonym: "CH4" RELATED [IUPAC:] synonym: "Methan" RELATED [ChEBI:] synonym: "methane" EXACT [ChEBI:] synonym: "marsh gas" RELATED [NIST Chemistry WebBook:] synonym: "methane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl hydride" RELATED [ChemIDplus:] synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "methane" EXACT [IntEnz:] synonym: "Methane" EXACT [KEGG COMPOUND:] synonym: "CH4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4/h1H4" RELATED InChI [ChEBI:] xref: ChemIDplus:1718732 "Beilstein Registry Number" xref: Gmelin:59 "Gmelin Registry Number" xref: ChemIDplus:74-82-8 "CAS Registry Number" xref: NIST Chemistry WebBook:74-82-8 "CAS Registry Number" xref: UM-BBD:c0095 "UM-BBD compID" xref: KEGG COMPOUND:74-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C01438 "KEGG COMPOUND" is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:29438 is_a: CHEBI:18310 [Term] id: CHEBI:30039 name: methanetetrayl group synonym: ">C<" RELATED [IUPAC:] synonym: "methanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:30040 name: methanediylidene group synonym: "=C=" RELATED [IUPAC:] synonym: "methanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29432 name: methanylylidene group synonym: "-CH=" RELATED [IUPAC:] synonym: "mu-methanylylidene" RELATED [IUPAC:] synonym: "methanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "methene" RELATED [ChEBI:] synonym: "methine" RELATED [IUPAC:] synonym: "methyne" RELATED [JCBN:] synonym: "CH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29433 name: methanetriyl group synonym: "-CH<" RELATED [IUPAC:] synonym: ">CH-" RELATED [ChEBI:] synonym: "mu3-methanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29359 name: methylene group synonym: "-CH2-" RELATED [IUPAC:] synonym: ">CH2" RELATED [IUPAC:] synonym: "Methylen" RELATED [ChEBI:] synonym: "Methylengruppe" RELATED [ChEBI:] synonym: "methylene" RELATED [IUPAC:] synonym: "methanediyl" RELATED [IUPAC:] synonym: "methano" RELATED [IUPAC:] synonym: "methylene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16183 is_a: CHEBI:33471 [Term] id: CHEBI:29358 name: methylidene group synonym: "=CH2" RELATED [IUPAC:] synonym: "CH2=" RELATED [IUPAC:] synonym: "methanylidene" RELATED [IUPAC:] synonym: "methylene" RELATED [ChEBI:] synonym: "methylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29429 name: methylidyne group synonym: "#CH" RELATED [IUPAC:] synonym: "methylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] is_a: CHEBI:33474 relationship: is_substituent_group_from CHEBI:16183 [Term] id: CHEBI:29431 name: methanetriyl synonym: "(CH)(3.)" RELATED [ChEBI:] synonym: "CH(3.)" RELATED [IUPAC:] synonym: "hydridocarbon(3.)(quartet)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:29430 name: hydridocarbon(.)(doublet) synonym: "(CH)(.)" RELATED [IUPAC:] synonym: "hydridocarbon(.)(doublet)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH" RELATED FORMULA [ChEBI:] synonym: "[CH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:39279 name: halomethanes synonym: "halomethane" RELATED [ChEBI:] is_a: CHEBI:24469 relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:23148 name: chloromethanes is_a: CHEBI:23128 is_a: CHEBI:39279 [Term] id: CHEBI:27385 name: tetrachloromethane alt_id: CHEBI:3400 alt_id: CHEBI:23015 synonym: "CCl4" RELATED [IUPAC:] synonym: "Kohlenstofftetrachlorid" RELATED [ChEBI:] synonym: "Tetra" RELATED [ChEBI:] synonym: "Tetrachlorkohlenstoff" RELATED [ChEBI:] synonym: "Tetrachlormethan" RELATED [NIST Chemistry WebBook:] synonym: "tetrachloridocarbon" RELATED [IUPAC:] synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon tetrachloride" RELATED [KEGG COMPOUND:] synonym: "Tetrachloromethane" EXACT [KEGG COMPOUND:] synonym: "CCl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl4/c2-1(3,4)5" RELATED InChI [ChEBI:] xref: Beilstein:1098295 "Beilstein Registry Number" xref: ChemIDplus:56-23-5 "CAS Registry Number" xref: NIST Chemistry WebBook:56-23-5 "CAS Registry Number" xref: KEGG COMPOUND:56-23-5 "CAS Registry Number" xref: KEGG COMPOUND:C07561 "KEGG COMPOUND" xref: Gmelin:2347 "Gmelin Registry Number" xref: UM-BBD:c0486 "UM-BBD compID" is_a: CHEBI:39226 is_a: CHEBI:23148 [Term] id: CHEBI:35255 name: chloroform alt_id: CHEBI:34628 alt_id: CHEBI:23143 synonym: "1,1,1-trichloromethane" RELATED [ChemIDplus:] synonym: "Trichlormethan" RELATED [NIST Chemistry WebBook:] synonym: "chloroforme" RELATED [ChemIDplus:] synonym: "chloroformium pro narcosi" RELATED [ChEBI:] synonym: "trichloromethane" RELATED [ChEBI:] synonym: "Chloroform" EXACT [KEGG COMPOUND:] synonym: "CHCl3" RELATED [IUPAC:] synonym: "chloroform" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromethane" RELATED [NIST Chemistry WebBook:] synonym: "CHCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHCl3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1731042 "Beilstein Registry Number" xref: ChemIDplus:67-66-3 "CAS Registry Number" xref: KEGG COMPOUND:67-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C13827 "KEGG COMPOUND" xref: Gmelin:1837 "Gmelin Registry Number" xref: NIST Chemistry WebBook:67-66-3 "CAS Registry Number" xref: UM-BBD:c0595 "UM-BBD compID" is_a: CHEBI:38870 is_a: CHEBI:23148 [Term] id: CHEBI:36014 name: chloromethane alt_id: CHEBI:25247 alt_id: CHEBI:33185 synonym: "CH3Cl" RELATED [IUPAC:] synonym: "MeCl" RELATED [IUPAC:] synonym: "Methylchlorid" RELATED [NIST Chemistry WebBook:] synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl chloride" RELATED [ChemIDplus:] synonym: "methylchloride" RELATED [ChemIDplus:] synonym: "monochloromethane" RELATED [ChemIDplus:] synonym: "CH3Cl" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])([H])Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3Cl/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1696839 "Beilstein Registry Number" xref: UM-BBD:c0599 "UM-BBD compID" xref: Gmelin:24898 "Gmelin Registry Number" xref: ChemIDplus:74-87-3 "CAS Registry Number" xref: NIST Chemistry WebBook:74-87-3 "CAS Registry Number" is_a: CHEBI:25253 is_a: CHEBI:23148 [Term] id: CHEBI:15767 name: dichloromethane alt_id: CHEBI:23701 alt_id: CHEBI:14139 alt_id: CHEBI:4504 synonym: "DCM" RELATED [NIST Chemistry WebBook:] synonym: "Dichlormethan" RELATED [ChEBI:] synonym: "Methylenchlorid" RELATED [ChEBI:] synonym: "chlorure de methylene" RELATED [ChemIDplus:] synonym: "dichloromethane" EXACT [ChEBI:] synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methane dichloride" RELATED [NIST Chemistry WebBook:] synonym: "methylene bichloride" RELATED [NIST Chemistry WebBook:] synonym: "dichloromethane" EXACT [IntEnz:] synonym: "Dichloromethane" EXACT [KEGG COMPOUND:] synonym: "Methylene chloride" RELATED [KEGG COMPOUND:] synonym: "Methylene dichloride" RELATED [KEGG COMPOUND:] synonym: "CH2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2Cl2/c2-1-3/h1H2" RELATED InChI [ChEBI:] xref: Gmelin:1302 "Gmelin Registry Number" xref: Beilstein:1730800 "Beilstein Registry Number" xref: NIST Chemistry WebBook:75-09-2 "CAS Registry Number" xref: ChemIDplus:75-09-2 "CAS Registry Number" xref: UM-BBD:c0233 "UM-BBD compID" xref: KEGG COMPOUND:75-09-2 "CAS Registry Number" xref: KEGG COMPOUND:C02271 "KEGG COMPOUND" is_a: CHEBI:23148 [Term] id: CHEBI:39278 name: bromomethanes is_a: CHEBI:22929 is_a: CHEBI:39279 [Term] id: CHEBI:39275 name: bromomethane synonym: "BROMOMETHANE" EXACT [MSDchem:] synonym: "Brommethan" RELATED [ChEBI:] synonym: "CH3Br" RELATED [IUPAC:] synonym: "Embafume" RELATED [ChemIDplus:] synonym: "MeBr" RELATED [IUPAC:] synonym: "Methylbromid" RELATED [NIST Chemistry WebBook:] synonym: "Monobrommethan" RELATED [ChEBI:] synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "monobromomethane" RELATED [ChemIDplus:] synonym: "CH3Br" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([H])Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3Br/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1209223 "Beilstein Registry Number" xref: ChemIDplus:74-83-9 "CAS Registry Number" xref: NIST Chemistry WebBook:74-83-9 "CAS Registry Number" xref: Gmelin:916 "Gmelin Registry Number" xref: MSDchem:BMM "MSDchem" is_a: CHEBI:25253 is_a: CHEBI:39277 is_a: CHEBI:39278 [Term] id: CHEBI:38682 name: bromoform alt_id: CHEBI:49730 alt_id: CHEBI:34592 alt_id: CHEBI:29363 synonym: "Tribrommethan" RELATED [NIST Chemistry WebBook:] synonym: "methyl tribromide" RELATED [ChemIDplus:] synonym: "TRIBROMOMETHANE" RELATED [MSDchem:] synonym: "Bromoform" EXACT [KEGG COMPOUND:] synonym: "Tribromomethane" RELATED [KEGG COMPOUND:] synonym: "CHBr3" RELATED [IUPAC:] synonym: "bromoform" EXACT IUPAC_NAME [IUPAC:] synonym: "CHBr3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHBr3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1731048 "Beilstein Registry Number" xref: Gmelin:49500 "Gmelin Registry Number" xref: ChemIDplus:75-25-2 "CAS Registry Number" xref: MSDchem:MBR "MSDchem" xref: KEGG COMPOUND:75-25-2 "CAS Registry Number" xref: KEGG COMPOUND:C14707 "KEGG COMPOUND" xref: NIST Chemistry WebBook:75-25-2 "CAS Registry Number" is_a: CHEBI:39278 [Term] id: CHEBI:47077 name: dibromomethane synonym: "CH2Br2" RELATED [NIST Chemistry WebBook:] synonym: "DIBROMOMETHANE" EXACT [MSDchem:] synonym: "Dibrommethan" RELATED [ChEBI:] synonym: "Methylenbromid" RELATED [ChEBI:] synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene bromide" RELATED [ChemIDplus:] synonym: "methylene dibromide" RELATED [NIST Chemistry WebBook:] synonym: "CH2Br2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2Br2/c2-1-3/h1H2" RELATED InChI [ChEBI:] xref: Gmelin:25649 "Gmelin Registry Number" xref: MSDchem:2BM "MSDchem" xref: ChemIDplus:74-95-3 "CAS Registry Number" xref: NIST Chemistry WebBook:74-95-3 "CAS Registry Number" xref: Beilstein:969143 "Beilstein Registry Number" is_a: CHEBI:39278 [Term] id: CHEBI:47875 name: tetrabromomethane synonym: "CBr4" RELATED [IUPAC:] synonym: "Kohlenstofftetrabromid" RELATED [ChEBI:] synonym: "Tetrabromkohlenstoff" RELATED [ChEBI:] synonym: "Tetrabrommethan" RELATED [ChEBI:] synonym: "carbon bromide" RELATED [NIST Chemistry WebBook:] synonym: "carbon tetrabromide" RELATED [ChemIDplus:] synonym: "methane tetrabromide" RELATED [NIST Chemistry WebBook:] synonym: "tetrabromidocarbon" RELATED [IUPAC:] synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CBr4" RELATED FORMULA [ChEBI:] synonym: "BrC(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/CBr4/c2-1(3,4)5" RELATED InChI [ChEBI:] xref: ChemIDplus:1732799 "Beilstein Registry Number" xref: Gmelin:26450 "Gmelin Registry Number" xref: ChemIDplus:558-13-4 "CAS Registry Number" xref: NIST Chemistry WebBook:558-13-4 "CAS Registry Number" is_a: CHEBI:39278 [Term] id: CHEBI:39281 name: fluoromethanes is_a: CHEBI:39279 [Term] id: CHEBI:28826 name: fluoromethane alt_id: CHEBI:25250 alt_id: CHEBI:5117 synonym: "CH3F" RELATED [IUPAC:] synonym: "Fluormethan" RELATED [ChEBI:] synonym: "Freon 41" RELATED [UM-BBD:] synonym: "MeF" RELATED [IUPAC:] synonym: "Methylfluorid" RELATED [ChEBI:] synonym: "Monofluormethan" RELATED [ChEBI:] synonym: "fluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoromethane" EXACT [KEGG COMPOUND:] synonym: "Methyl fluoride" RELATED [KEGG COMPOUND:] synonym: "CH3F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])([H])F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3F/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1730725 "Beilstein Registry Number" xref: Gmelin:391 "Gmelin Registry Number" xref: ChemIDplus:593-53-3 "CAS Registry Number" xref: NIST Chemistry WebBook:593-53-3 "CAS Registry Number" xref: UM-BBD:c0354 "UM-BBD compID" xref: KEGG COMPOUND:593-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11147 "KEGG COMPOUND" is_a: CHEBI:24067 is_a: CHEBI:37143 is_a: CHEBI:39281 is_a: CHEBI:25253 [Term] id: CHEBI:38825 name: tetrafluoromethane synonym: "CF4" RELATED [IUPAC:] synonym: "Freon 14" RELATED [NIST Chemistry WebBook:] synonym: "Halon 14" RELATED [NIST Chemistry WebBook:] synonym: "Tetrafluorkohlenstoff" RELATED [ChEBI:] synonym: "Tetrafluormethan" RELATED [ChEBI:] synonym: "carbon tetrafluoride" RELATED [ChemIDplus:] synonym: "perfluoromethane" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoridocarbon" RELATED [IUPAC:] synonym: "tetrafluorocarbon" RELATED [ChemIDplus:] synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CF4" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CF4/c2-1(3,4)5" RELATED InChI [ChEBI:] xref: Beilstein:1697288 "Beilstein Registry Number" xref: Gmelin:2016 "Gmelin Registry Number" xref: ChemIDplus:75-73-0 "CAS Registry Number" xref: NIST Chemistry WebBook:75-73-0 "CAS Registry Number" is_a: CHEBI:38824 is_a: CHEBI:39281 [Term] id: CHEBI:50127 name: trifluoromethyl group synonym: "-CF3" RELATED [IUPAC:] synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CF3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:41550 relationship: is_substituent_group_from CHEBI:38825 [Term] id: CHEBI:41550 name: fluoroform alt_id: CHEBI:41543 alt_id: CHEBI:24073 synonym: "TRIFLUOROMETHANE" RELATED [MSDchem:] synonym: "CHF3" RELATED [IUPAC:] synonym: "Freon 23" RELATED [ChemIDplus:] synonym: "Freon F-23" RELATED [NIST Chemistry WebBook:] synonym: "carbon trifluoride" RELATED [UM-BBD:] synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "CHF3" RELATED FORMULA [ChEBI:] synonym: "[H]C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHF3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] xref: MSDchem:CFT "MSDchem" xref: Gmelin:1543 "Gmelin Registry Number" xref: Beilstein:1731035 "Beilstein Registry Number" xref: ChemIDplus:75-46-7 "CAS Registry Number" xref: NIST Chemistry WebBook:75-46-7 "CAS Registry Number" xref: UM-BBD:c0802 "UM-BBD compID" is_a: CHEBI:39281 [Term] id: CHEBI:36810 name: (trifluoromethyl)benzene synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,alpha,alpha-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "omega-trifluorotoluene" RELATED [NIST Chemistry WebBook:] synonym: "benzotrifluoride" RELATED [ChemIDplus:] synonym: "phenylfluoroform" RELATED [NIST Chemistry WebBook:] synonym: "trifluoromethylbenzene" RELATED [ChemIDplus:] synonym: "C7H5F3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1906908 "Beilstein Registry Number" xref: Gmelin:3670 "Gmelin Registry Number" xref: ChemIDplus:98-08-8 "CAS Registry Number" xref: NIST Chemistry WebBook:98-08-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:41550 [Term] id: CHEBI:5118 name: fluoxetine synonym: "(+-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" RELATED [ChemIDplus:] synonym: "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluoxetine" EXACT [KEGG DRUG:] synonym: "Fluoxetine (TN)" RELATED [KEGG DRUG:] synonym: "Prozac" RELATED [ChemIDplus:] synonym: "C17H18F3NO" RELATED FORMULA [KEGG DRUG:] synonym: "CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:39914106 "Beilstein Registry Number" xref: ChemIDplus:54910-89-3 "CAS Registry Number" xref: KEGG DRUG:54910-89-3 "CAS Registry Number" xref: KEGG DRUG:D00326 "KEGG DRUG" is_a: CHEBI:35469 is_a: CHEBI:33836 relationship: has_functional_parent CHEBI:36810 [Term] id: CHEBI:5132 name: flutamide synonym: "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-nitro-3'-trifluoromethylisobutyranilide" RELATED [ChemIDplus:] synonym: "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide" RELATED [ChemIDplus:] synonym: "Eulexin" RELATED [ChemIDplus:] synonym: "Flutamide" EXACT [KEGG COMPOUND:] synonym: "Niftolide" RELATED [ChemIDplus:] synonym: "niftolid" RELATED [ChEBI:] synonym: "C11H11F3N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:13311-84-7 "CAS Registry Number" xref: KEGG COMPOUND:13311-84-7 "CAS Registry Number" xref: ChemIDplus:2157663 "Beilstein Registry Number" xref: KEGG COMPOUND:C07653 "KEGG COMPOUND" xref: KEGG DRUG:D00586 "KEGG DRUG" is_a: CHEBI:35497 relationship: has_functional_parent CHEBI:27798 is_a: CHEBI:29347 relationship: has_functional_parent CHEBI:36810 [Term] id: CHEBI:47855 name: difluoromethane synonym: "CF2H2" RELATED [ChEBI:] synonym: "CH2F2" RELATED [NIST Chemistry WebBook:] synonym: "Difluormethan" RELATED [ChEBI:] synonym: "Freon 32" RELATED [ChemIDplus:] synonym: "difluoromethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene difluoride" RELATED [ChemIDplus:] synonym: "methylene fluoride" RELATED [NIST Chemistry WebBook:] synonym: "CH2F2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2F2/c2-1-3/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1730795 "Beilstein Registry Number" xref: Gmelin:259463 "Gmelin Registry Number" xref: ChemIDplus:75-10-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-10-5 "CAS Registry Number" is_a: CHEBI:39281 [Term] id: CHEBI:39284 name: iodomethanes is_a: CHEBI:39279 is_a: CHEBI:37757 [Term] id: CHEBI:37758 name: iodoform alt_id: CHEBI:29364 alt_id: CHEBI:31706 synonym: "Jodoform" RELATED [NIST Chemistry WebBook:] synonym: "carbon triiodide" RELATED [ChemIDplus:] synonym: "triiodomethane" RELATED [NIST Chemistry WebBook:] synonym: "CHI3" RELATED [IUPAC:] synonym: "iodoform" EXACT IUPAC_NAME [IUPAC:] synonym: "CHI3" RELATED FORMULA [ChEBI:] synonym: "[H]C(I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHI3/c2-1(3)4/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:75-47-8 "CAS Registry Number" xref: NIST Chemistry WebBook:75-47-8 "CAS Registry Number" xref: KEGG DRUG:D01910 "KEGG DRUG" is_a: CHEBI:39284 [Term] id: CHEBI:39282 name: iodomethane synonym: "CH3I" RELATED [IUPAC:] synonym: "Iodmethan" RELATED [ChEBI:] synonym: "Jod-methan" RELATED [NIST Chemistry WebBook:] synonym: "MeI" RELATED [IUPAC:] synonym: "Methyliodid" RELATED [ChEBI:] synonym: "Methyljodid" RELATED [NIST Chemistry WebBook:] synonym: "Monoiodmethan" RELATED [ChEBI:] synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl iodide" RELATED [ChemIDplus:] synonym: "monoiodomethane" RELATED [NIST Chemistry WebBook:] synonym: "CH3I" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([H])I" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3I/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:1233 "Gmelin Registry Number" xref: ChemIDplus:74-88-4 "CAS Registry Number" xref: NIST Chemistry WebBook:74-88-4 "CAS Registry Number" xref: Beilstein:969135 "Beilstein Registry Number" is_a: CHEBI:25253 is_a: CHEBI:39284 is_a: CHEBI:39277 [Term] id: CHEBI:34591 name: bromodichloromethane synonym: "Bromodichloromethane" EXACT [KEGG COMPOUND:] synonym: "CHBrCl2" RELATED [IUPAC:] synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "dichloromonobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "monobromodichloromethane" RELATED [ChemIDplus:] synonym: "CHBrCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHBrCl2/c2-1(3)4/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1697005 "Beilstein Registry Number" xref: Gmelin:25941 "Gmelin Registry Number" xref: ChemIDplus:75-27-4 "CAS Registry Number" xref: KEGG COMPOUND:75-27-4 "CAS Registry Number" xref: NIST Chemistry WebBook:75-27-4 "CAS Registry Number" xref: KEGG COMPOUND:C14708 "KEGG COMPOUND" is_a: CHEBI:39279 [Term] id: CHEBI:48236 name: trichlorofluoromethane synonym: "FC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl3F/c2-1(3,4)5" RELATED InChI [ChEBI:] is_a: CHEBI:39279 [Term] id: CHEBI:25253 name: methyl halides relationship: has_parent_hydride CHEBI:16183 [Term] id: CHEBI:26289 name: propanes is_a: CHEBI:18310 [Term] id: CHEBI:22323 name: alkyl groups def: "Univalent groups -CnH2n+1 derived from alkanes by removal of a hydrogen atom from any carbon atom." [] synonym: "alkyl group" RELATED [IUPAC:] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe alkyle" RELATED [IUPAC:] is_a: CHEBI:33248 relationship: is_part_of CHEBI:47901 relationship: is_substituent_group_from CHEBI:18310 [Term] id: CHEBI:41264 name: butyl group alt_id: CHEBI:22963 alt_id: CHEBI:41260 synonym: "-[CH2]3-CH3" RELATED [ChEBI:] synonym: "n-butyl" RELATED [ChEBI:] synonym: "Bu" RELATED [IUPAC:] synonym: "CH3-[CH2]3-" RELATED [IUPAC:] synonym: "butan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BUTYL GROUP" EXACT [MSDchem:] synonym: "C4H9" RELATED FORMULA [ChEBI:] xref: MSDchem:BUT "MSDchem" is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:37808 [Term] id: CHEBI:23081 name: ceryl group synonym: "CH3-[CH2]25-" RELATED [IUPAC:] synonym: "ceryl" RELATED [ChEBI:] synonym: "hexacosan-1-yl" RELATED [ChEBI:] synonym: "hexacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H53" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32940 [Term] id: CHEBI:23580 name: decyl group synonym: "CH3-[CH2]9-" RELATED [IUPAC:] synonym: "Dec" RELATED [CBN:] synonym: "decan-1-yl" RELATED [ChEBI:] synonym: "decyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H21" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:41808 [Term] id: CHEBI:23870 name: dodecyl group synonym: "CH3-[CH2]11-" RELATED [IUPAC:] synonym: "Dod" RELATED [CBN:] synonym: "dodecan-1-yl" RELATED [ChEBI:] synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "lauryl" RELATED [ChEBI:] synonym: "C12H25" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:28817 [Term] id: CHEBI:24526 name: heptyl group synonym: "CH3-[CH2]6-" RELATED [IUPAC:] synonym: "Hp" RELATED [CBN:] synonym: "heptan-1-yl" RELATED [ChEBI:] synonym: "heptyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:43098 [Term] id: CHEBI:24593 name: hexyl group synonym: "CH3-[CH2]5-" RELATED [IUPAC:] synonym: "Hx" RELATED [CBN:] synonym: "hexan-1-yl" RELATED [ChEBI:] synonym: "hexyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:29021 [Term] id: CHEBI:25453 name: myricyl group synonym: "CH3-[CH2]29-" RELATED [IUPAC:] synonym: "melissyl" RELATED [ChEBI:] synonym: "myricyl" RELATED [ChEBI:] synonym: "triacontyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H61" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:31006 [Term] id: CHEBI:25457 name: myristyl group synonym: "CH3-[CH2]13-" RELATED [IUPAC:] synonym: "myristyl" RELATED [ChEBI:] synonym: "tetradecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H29" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:41253 [Term] id: CHEBI:25589 name: nonyl group synonym: "CH3-[CH2]8-" RELATED [IUPAC:] synonym: "Nn" RELATED [CBN:] synonym: "nonan-1-yl" RELATED [ChEBI:] synonym: "nonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H19" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32892 [Term] id: CHEBI:25657 name: octyl group synonym: "CH3-[CH2]7-" RELATED [IUPAC:] synonym: "Oc" RELATED [CBN:] synonym: "octan-1-yl" RELATED [ChEBI:] synonym: "octyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:17590 [Term] id: CHEBI:25842 name: palmityl group synonym: "CH3-[CH2]15-" RELATED [ChEBI:] synonym: "cetyl group" RELATED [ChEBI:] synonym: "hexadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:45296 [Term] id: CHEBI:25902 name: pentyl group synonym: "CH3-[CH2]4-" RELATED [IUPAC:] synonym: "Pe" RELATED [CBN:] synonym: "pentan-1-yl" RELATED [ChEBI:] synonym: "pentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:37830 [Term] id: CHEBI:26308 name: propyl group synonym: "-[CH2]2-CH3" RELATED [ChEBI:] synonym: "n-propyl" RELATED [ChEBI:] synonym: "CH3-[CH2]2-" RELATED [IUPAC:] synonym: "Pr" RELATED [CBN:] synonym: "propan-1-yl" RELATED [ChEBI:] synonym: "propyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32879 [Term] id: CHEBI:26755 name: stearyl group synonym: "CH3-[CH2]17-" RELATED [IUPAC:] synonym: "octadecan-1-yl" RELATED [ChEBI:] synonym: "octadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H37" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32926 [Term] id: CHEBI:37807 name: ethyl group alt_id: CHEBI:23993 alt_id: CHEBI:23992 alt_id: CHEBI:42374 synonym: "-C2H5" RELATED [ChEBI:] synonym: "-CH2-CH3" RELATED [IUPAC:] synonym: "-Et" RELATED [IUPAC:] synonym: "CH3-CH2-" RELATED [IUPAC:] synonym: "ethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHYL GROUP" EXACT [MSDchem:] synonym: "C2H5" RELATED FORMULA [ChEBI:] xref: MSDchem:ETH "MSDchem" relationship: is_substituent_group_from CHEBI:42266 is_a: CHEBI:22323 [Term] id: CHEBI:32880 name: pentan-2-yl group synonym: "1-methylbutyl" RELATED [IUPAC:] synonym: "CH3-CH2-CH2-CH(CH3)-" RELATED [IUPAC:] synonym: "pentan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37830 is_a: CHEBI:22323 [Term] id: CHEBI:30359 name: isopentyl group synonym: "(CH3)2CH-[CH2]2-" RELATED [IUPAC:] synonym: "3-methylbutan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methylbutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-[CH2]2-CH(CH3)2" RELATED [ChEBI:] synonym: "iPe" RELATED [CBN:] synonym: "isopentyl" RELATED [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30362 is_a: CHEBI:22323 [Term] id: CHEBI:32882 name: 3-methylbutan-2-yl group synonym: "(CH3)2CH(CH3)-" RELATED [IUPAC:] synonym: "1,2-dimethylpropyl" RELATED [IUPAC:] synonym: "3-methylbutan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30362 is_a: CHEBI:22323 [Term] id: CHEBI:30360 name: tert-pentyl group synonym: "1,1-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-C(CH3)2-CH2-CH3" RELATED [ChEBI:] synonym: "t-pentyl" RELATED [ChEBI:] synonym: "tert-pentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CH2-C(CH3)2-" RELATED [IUPAC:] synonym: "tPe" RELATED [CBN:] synonym: "C5H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:30362 [Term] id: CHEBI:30357 name: neopentyl group synonym: "(CH3)3C-CH2-" RELATED [IUPAC:] synonym: "2,2-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "-CH2-C(CH3)3" RELATED [ChEBI:] synonym: "neopentyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30358 is_a: CHEBI:22323 [Term] id: CHEBI:32900 name: undecyl group synonym: "CH3-[CH2]10-" RELATED [IUPAC:] synonym: "Und" RELATED [CBN:] synonym: "undecan-1-yl" RELATED [ChEBI:] synonym: "undecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H23" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46342 is_a: CHEBI:22323 [Term] id: CHEBI:32908 name: tridecyl group synonym: "CH3-[CH2]12-" RELATED [IUPAC:] synonym: "tridecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H27" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35998 is_a: CHEBI:22323 [Term] id: CHEBI:32909 name: pentadecyl group synonym: "CH3-[CH2]14-" RELATED [IUPAC:] synonym: "pentadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H31" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28897 is_a: CHEBI:22323 [Term] id: CHEBI:32928 name: nonadecyl group synonym: "CH3-[CH2]18-" RELATED [IUPAC:] synonym: "nonadecan-1-yl" RELATED [ChEBI:] synonym: "nonadecyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H39" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32927 [Term] id: CHEBI:32930 name: arachidyl group synonym: "CH3-[CH2]19-" RELATED [IUPAC:] synonym: "arachidyl" RELATED [ChEBI:] synonym: "eicosanyl" RELATED [ChEBI:] synonym: "eicosyl" RELATED [ChEBI:] synonym: "icosan-1-yl" RELATED [ChEBI:] synonym: "icosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H41" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:43619 is_a: CHEBI:22323 [Term] id: CHEBI:32932 name: henicosyl group synonym: "CH3-[CH2]20-" RELATED [IUPAC:] synonym: "heneicosyl" RELATED [ChEBI:] synonym: "henicosan-1-yl" RELATED [ChEBI:] synonym: "henicosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H43" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32931 is_a: CHEBI:22323 [Term] id: CHEBI:32933 name: behenyl group synonym: "CH3-[CH2]21-" RELATED [IUPAC:] synonym: "behenyl" RELATED [ChEBI:] synonym: "docosan-1-yl" RELATED [IUPAC:] synonym: "docosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H45" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:46050 [Term] id: CHEBI:32935 name: tricosyl group synonym: "CH3-[CH2]22-" RELATED [IUPAC:] synonym: "tricosan-1-yl" RELATED [ChEBI:] synonym: "tricosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H47" RELATED FORMULA [ChEBI:] is_a: CHEBI:22323 relationship: is_substituent_group_from CHEBI:32934 [Term] id: CHEBI:32937 name: lignoceryl group synonym: "CH3-[CH2]23-" RELATED [IUPAC:] synonym: "lignoceryl" RELATED [ChEBI:] synonym: "tetracosan-1-yl" RELATED [ChEBI:] synonym: "tetracosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H49" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32936 is_a: CHEBI:22323 [Term] id: CHEBI:32939 name: pentacosyl group synonym: "CH3-[CH2]24-" RELATED [IUPAC:] synonym: "pentacosan-1-yl" RELATED [ChEBI:] synonym: "pentacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H51" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32938 is_a: CHEBI:22323 [Term] id: CHEBI:32942 name: heptacosyl group synonym: "CH3-[CH2]26-" RELATED [IUPAC:] synonym: "heptacosan-1-yl" RELATED [ChEBI:] synonym: "heptacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H55" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32941 is_a: CHEBI:22323 [Term] id: CHEBI:32944 name: montanyl group synonym: "CH3-[CH2]27-" RELATED [IUPAC:] synonym: "montanyl" RELATED [ChEBI:] synonym: "octacosan-1-yl" RELATED [ChEBI:] synonym: "octacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H57" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:32943 is_a: CHEBI:22323 [Term] id: CHEBI:32945 name: nonacosyl group synonym: "CH3-[CH2]28-" RELATED [IUPAC:] synonym: "nonacosan-1-yl" RELATED [ChEBI:] synonym: "nonacosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H59" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:7613 is_a: CHEBI:22323 [Term] id: CHEBI:42266 name: ethane alt_id: CHEBI:42260 alt_id: CHEBI:23975 synonym: "ETHANE" EXACT [MSDchem:] synonym: "Aethan" RELATED [ChEBI:] synonym: "C2H6" RELATED [ChEBI:] synonym: "CH3-CH3" RELATED [IUPAC:] synonym: "Ethan" RELATED [ChEBI:] synonym: "bimethyl" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl" RELATED [NIST Chemistry WebBook:] synonym: "ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl hydride" RELATED [NIST Chemistry WebBook:] synonym: "methylmethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H6" RELATED FORMULA [ChEBI:] synonym: "CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6/c1-2/h1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:EHN "MSDchem" xref: Beilstein:1730716 "Beilstein Registry Number" xref: Gmelin:212 "Gmelin Registry Number" xref: ChemIDplus:74-84-0 "CAS Registry Number" xref: NIST Chemistry WebBook:74-84-0 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:29362 name: ethylene group synonym: "-CH2-CH2-" RELATED [IUPAC:] synonym: "ethane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethano" RELATED [IUPAC:] synonym: "ethylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:42266 [Term] id: CHEBI:29853 name: ethylidene group synonym: "=CHCH3" RELATED [IUPAC:] synonym: "ethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 relationship: is_substituent_group_from CHEBI:42266 [Term] id: CHEBI:30347 name: ethylenediamine synonym: "1,2-ethanediamine" RELATED [IUPAC:] synonym: "en" RELATED [IUPAC:] synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylenediamine" EXACT [IUPAC:] synonym: "C2H8N2" RELATED FORMULA [ChEBI:] synonym: "NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8N2/c3-1-2-4/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-15-3 "CAS Registry Number" xref: NIST Chemistry WebBook:107-15-3 "CAS Registry Number" xref: Gmelin:1098 "Gmelin Registry Number" xref: Beilstein:605263 "Beilstein Registry Number" xref: KEGG DRUG:D01114 "KEGG DRUG" is_a: CHEBI:35411 relationship: has_parent_hydride CHEBI:42266 [Term] id: CHEBI:31577 name: ethylenediamine derivatives relationship: has_functional_parent CHEBI:30347 [Term] id: CHEBI:6762 name: mepyramine synonym: "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "Mepyramine" EXACT [KEGG COMPOUND:] synonym: "Pyrilamine" RELATED [KEGG COMPOUND:] synonym: "pyranisamine" RELATED [ChemIDplus:] synonym: "C17H23N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:269019 "Beilstein Registry Number" xref: Gmelin:877512 "Gmelin Registry Number" xref: ChemIDplus:91-84-9 "CAS Registry Number" xref: KEGG COMPOUND:91-84-9 "CAS Registry Number" xref: NIST Chemistry WebBook:91-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C11798 "KEGG COMPOUND" is_a: CHEBI:37955 is_a: CHEBI:31577 [Term] id: CHEBI:32850 name: N,N,N',N'-tetramethylethylenediamine synonym: "N,N,N',N'-tetramethyl-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N,N',N'-tetramethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N,N',N'-tetramethylethylenediamine" EXACT [ChemIDplus:] synonym: "TEMED" RELATED [ChEBI:] synonym: "TMEDA" RELATED [ChemIDplus:] synonym: "tetramethyldiaminoethane" RELATED [ChemIDplus:] synonym: "tmen" RELATED [IUPAC:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:110-18-9 "CAS Registry Number" xref: NIST Chemistry WebBook:110-18-9 "CAS Registry Number" xref: Beilstein:1732991 "Beilstein Registry Number" xref: Gmelin:2707 "Gmelin Registry Number" is_a: CHEBI:31577 [Term] id: CHEBI:6820 name: methapyrilene synonym: "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine" RELATED [IUPAC:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "Histadyl" RELATED [NIST Chemistry WebBook:] synonym: "Lullamin" RELATED [NIST Chemistry WebBook:] synonym: "Methapyrilene" EXACT [KEGG COMPOUND:] synonym: "Pyrathyn" RELATED [ChemIDplus:] synonym: "methypyrilene" RELATED [ChEBI:] synonym: "thenylpyramine" RELATED [ChemIDplus:] synonym: "C14H19N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCN(Cc1cccs1)c2ccccn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:220729 "Beilstein Registry Number" xref: ChemIDplus:91-80-5 "CAS Registry Number" xref: KEGG COMPOUND:91-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:91-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C11114 "KEGG COMPOUND" is_a: CHEBI:37955 is_a: CHEBI:31577 [Term] id: CHEBI:38213 name: methapyrilene hydrochloride synonym: "2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Methoxylene" RELATED [ChemIDplus:] synonym: "Thenylene hydrochloride" RELATED [ChemIDplus:] synonym: "Thenylpyramine hydrochloride" RELATED [ChemIDplus:] synonym: "methypyrilene hydrochloride" RELATED [ChEBI:] synonym: "C14H19N3S.ClH" RELATED FORMULA [ChemIDplus:] synonym: "C14H20ClN3S" RELATED FORMULA [ChEBI:] synonym: "Cl.CN(C)CCN(Cc1cccs1)c2ccccn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H" RELATED InChI [ChEBI:] xref: ChemIDplus:135-23-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:6820 [Term] id: CHEBI:30991 name: tris(ethylenediamine)iron(3+) synonym: "[Fe(en)3](3+)" RELATED [IUPAC:] synonym: "[FeEn3](3+)" RELATED [MolBase:] synonym: "tris(ethylenediamine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(ethylenediamine)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H24FeN6" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]([H])([H])[Fe+3]1234[N]([H])([H])CC[N]2([H])[H].[H][N]3([H])CC[N]4([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3" RELATED InChI [ChEBI:] xref: MolBase:112 "MolBase" xref: Gmelin:985414 "Gmelin Registry Number" is_a: CHEBI:33892 is_a: CHEBI:31577 [Term] id: CHEBI:32879 name: propane synonym: "CH3-CH2-CH3" RELATED [IUPAC:] synonym: "Propan" RELATED [ChEBI:] synonym: "propane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8" RELATED FORMULA [ChEBI:] synonym: "CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8/c1-3-2/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1730718 "Beilstein Registry Number" xref: Gmelin:25044 "Gmelin Registry Number" xref: ChemIDplus:74-98-6 "CAS Registry Number" xref: NIST Chemistry WebBook:74-98-6 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:45887 name: trimethylene group alt_id: CHEBI:45884 alt_id: CHEBI:30962 synonym: "-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "TRIMETHYLENE GROUP" EXACT [MSDchem:] synonym: "propane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "propano" RELATED [IUPAC:] synonym: "C3H6" RELATED FORMULA [ChEBI:] xref: MSDchem:TME "MSDchem" relationship: is_substituent_group_from CHEBI:32879 [Term] id: CHEBI:31980 name: octafluoropropane synonym: "1,1,1,2,2,3,3,3-octafluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "Definity" RELATED [ChemIDplus:] synonym: "FC 218" RELATED [ChemIDplus:] synonym: "Freon 218" RELATED [NIST Chemistry WebBook:] synonym: "Octafluorpropan" RELATED [ChEBI:] synonym: "Oktafluorpropan" RELATED [ChEBI:] synonym: "Perflutren" RELATED [ChemIDplus:] synonym: "octafluoropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoropropane" RELATED [NIST Chemistry WebBook:] synonym: "C3F8" RELATED FORMULA [KEGG DRUG:] synonym: "FC(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3F8/c4-1(5,2(6,7)8)3(9,10)11" RELATED InChI [ChEBI:] xref: Beilstein:1704032 "Beilstein Registry Number" xref: ChemIDplus:76-19-7 "CAS Registry Number" xref: NIST Chemistry WebBook:76-19-7 "CAS Registry Number" xref: Gmelin:83079 "Gmelin Registry Number" xref: KEGG DRUG:D01738 "KEGG DRUG" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:32879 [Term] id: CHEBI:43098 name: heptane alt_id: CHEBI:32891 alt_id: CHEBI:43095 synonym: "n-heptane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]5-CH3" RELATED [IUPAC:] synonym: "Heptan" RELATED [NIST Chemistry WebBook:] synonym: "heptane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H16" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:142-82-5 "CAS Registry Number" xref: NIST Chemistry WebBook:142-82-5 "CAS Registry Number" xref: Beilstein:1730763 "Beilstein Registry Number" xref: Gmelin:49760 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:38847 name: perfluoroheptane synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" RELATED [NIST Chemistry WebBook:] synonym: "hexadecafluoroheptane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-n-heptane" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroheptane" EXACT [ChemIDplus:] synonym: "C7F16" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" RELATED InChI [ChEBI:] xref: ChemIDplus:1716335 "Beilstein Registry Number" xref: Gmelin:275957 "Gmelin Registry Number" xref: ChemIDplus:335-57-9 "CAS Registry Number" xref: NIST Chemistry WebBook:335-57-9 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:43098 [Term] id: CHEBI:32892 name: nonane synonym: "n-nonane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]7-CH3" RELATED [IUPAC:] synonym: "Nonan" RELATED [ChEBI:] synonym: "nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H20" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:111-84-2 "CAS Registry Number" xref: Beilstein:1696917 "Beilstein Registry Number" xref: Gmelin:240576 "Gmelin Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:35986 name: nonan-1-ol alt_id: CHEBI:32893 alt_id: CHEBI:34109 alt_id: CHEBI:42305 synonym: "n-nonanol" RELATED [NIST Chemistry WebBook:] synonym: "Nonylalkohol" RELATED [ChEBI:] synonym: "Pelargonalkohol" RELATED [ChEBI:] synonym: "nonalol" RELATED [NIST Chemistry WebBook:] synonym: "nonan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "nonyl alcohol" RELATED [ChemIDplus:] synonym: "octyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "pelargonic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-Hydroxynonane" RELATED [KEGG COMPOUND:] synonym: "1-Nonanol" RELATED [KEGG COMPOUND:] synonym: "n-Nonyl alcohol" RELATED [KEGG COMPOUND:] synonym: "NONAN-1-OL" EXACT [MSDchem:] synonym: "C9H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:143-08-8 "CAS Registry Number" xref: NIST Chemistry WebBook:143-08-8 "CAS Registry Number" xref: Gmelin:406178 "Gmelin Registry Number" xref: Beilstein:969213 "Beilstein Registry Number" xref: KEGG COMPOUND:143-08-8 "CAS Registry Number" xref: KEGG COMPOUND:C14696 "KEGG COMPOUND" xref: MSDchem:F09 "MSDchem" relationship: has_parent_hydride CHEBI:32892 [Term] id: CHEBI:41808 name: decane alt_id: CHEBI:32894 alt_id: CHEBI:41801 synonym: "n-Dekan" RELATED [ChEBI:] synonym: "n-decane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]8-CH3" RELATED [IUPAC:] synonym: "Dekan" RELATED [ChEBI:] synonym: "decane" EXACT IUPAC_NAME [IUPAC:] synonym: "DECANE" EXACT [MSDchem:] synonym: "C10H22" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:124-18-5 "CAS Registry Number" xref: NIST Chemistry WebBook:124-18-5 "CAS Registry Number" xref: ChemIDplus:1696981 "Beilstein Registry Number" xref: Gmelin:67816 "Gmelin Registry Number" xref: MSDchem:D10 "MSDchem" is_a: CHEBI:18310 [Term] id: CHEBI:38851 name: perfluorodecane synonym: "docosafluorodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorodecane" EXACT [ChemIDplus:] synonym: "C10F22" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32" RELATED InChI [ChEBI:] xref: ChemIDplus:1810507 "Beilstein Registry Number" xref: ChemIDplus:307-45-9 "CAS Registry Number" xref: NIST Chemistry WebBook:307-45-9 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:41808 [Term] id: CHEBI:46342 name: undecane alt_id: CHEBI:32899 alt_id: CHEBI:46341 synonym: "n-undecane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]9-CH3" RELATED [IUPAC:] synonym: "Hendekan" RELATED [ChEBI:] synonym: "Undekan" RELATED [ChEBI:] synonym: "hendecane" RELATED [NIST Chemistry WebBook:] synonym: "undecane" EXACT IUPAC_NAME [IUPAC:] synonym: "UNDECANE" EXACT [MSDchem:] synonym: "C11H24" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1120-21-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1120-21-4 "CAS Registry Number" xref: Gmelin:142928 "Gmelin Registry Number" xref: ChemIDplus:1697099 "Beilstein Registry Number" xref: MSDchem:UND "MSDchem" is_a: CHEBI:18310 [Term] id: CHEBI:35998 name: tridecane alt_id: CHEBI:46104 alt_id: CHEBI:35025 alt_id: CHEBI:32901 synonym: "TRIDECANE" EXACT [MSDchem:] synonym: "Tridecane" EXACT [KEGG COMPOUND:] synonym: "n-tridecane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]11-CH3" RELATED [IUPAC:] synonym: "Tridekan" RELATED [ChEBI:] synonym: "tridecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H28" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:TRD "MSDchem" xref: KEGG COMPOUND:C13834 "KEGG COMPOUND" xref: Gmelin:1222217 "Gmelin Registry Number" xref: Beilstein:1733089 "Beilstein Registry Number" xref: ChemIDplus:629-50-5 "CAS Registry Number" xref: NIST Chemistry WebBook:629-50-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:41253 name: tetradecane alt_id: CHEBI:32907 alt_id: CHEBI:41252 synonym: "n-tetradecane" RELATED [ChemIDplus:] synonym: "CH3-[CH2]12-CH3" RELATED [IUPAC:] synonym: "Tetradekan" RELATED [ChEBI:] synonym: "tetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "TETRADECANE" EXACT [MSDchem:] synonym: "C14H30" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1733859 "Beilstein Registry Number" xref: ChemIDplus:629-59-4 "CAS Registry Number" xref: NIST Chemistry WebBook:629-59-4 "CAS Registry Number" xref: Gmelin:69263 "Gmelin Registry Number" xref: MSDchem:C14 "MSDchem" is_a: CHEBI:18310 [Term] id: CHEBI:28897 name: pentadecane alt_id: CHEBI:7973 alt_id: CHEBI:25466 alt_id: CHEBI:44175 synonym: "CH3-[CH2]13-CH3" RELATED [IUPAC:] synonym: "Pentadekan" RELATED [ChEBI:] synonym: "Pentadecane" EXACT [KEGG COMPOUND:] synonym: "n-Pentadecane" RELATED [KEGG COMPOUND:] synonym: "PENTADECANE" EXACT [MSDchem:] synonym: "C15H32" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1698194 "Beilstein Registry Number" xref: ChemIDplus:629-62-9 "CAS Registry Number" xref: NIST Chemistry WebBook:629-62-9 "CAS Registry Number" xref: KEGG COMPOUND:629-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C08388 "KEGG COMPOUND" xref: MSDchem:MYS "MSDchem" is_a: CHEBI:18310 [Term] id: CHEBI:28817 name: dodecane alt_id: CHEBI:4675 alt_id: CHEBI:25464 alt_id: CHEBI:41713 synonym: "CH3-[CH2]10-CH3" RELATED [IUPAC:] synonym: "Dodekan" RELATED [ChEBI:] synonym: "dodecane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dodecane" EXACT [KEGG COMPOUND:] synonym: "n-Dodecane" RELATED [KEGG COMPOUND:] synonym: "DODECANE" EXACT [MSDchem:] synonym: "C12H26" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-40-3 "CAS Registry Number" xref: NIST Chemistry WebBook:112-40-3 "CAS Registry Number" xref: ChemIDplus:1697175 "Beilstein Registry Number" xref: Gmelin:201408 "Gmelin Registry Number" xref: KEGG COMPOUND:112-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C08374 "KEGG COMPOUND" xref: MSDchem:D12 "MSDchem" is_a: CHEBI:18310 [Term] id: CHEBI:45296 name: hexadecane alt_id: CHEBI:45292 alt_id: CHEBI:32910 synonym: "HEXADECANE" EXACT [MSDchem:] synonym: "n-cetane" RELATED [NIST Chemistry WebBook:] synonym: "n-hexadecane" RELATED [ChemIDplus:] synonym: "CH3-[CH2]14-CH3" RELATED [IUPAC:] synonym: "Cetan" RELATED [ChEBI:] synonym: "Hexadekan" RELATED [ChEBI:] synonym: "Zetan" RELATED [ChEBI:] synonym: "cetane" RELATED [NIST Chemistry WebBook:] synonym: "hexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H34" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:R16 "MSDchem" xref: Gmelin:103739 "Gmelin Registry Number" xref: Beilstein:1736592 "Beilstein Registry Number" xref: ChemIDplus:544-76-3 "CAS Registry Number" xref: NIST Chemistry WebBook:544-76-3 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:39042 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H10" RELATED [ChEBI:] synonym: "F6H10 Hydrocarbon" RELATED [ChemIDplus:] synonym: "C16H21F13" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:147492-59-9 "CAS Registry Number" xref: Beilstein:7543605 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:45296 is_a: CHEBI:38828 is_a: CHEBI:46695 [Term] id: CHEBI:32926 name: octadecane synonym: "n-octadecane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]16-CH3" RELATED [IUPAC:] synonym: "Oktadekan" RELATED [ChEBI:] synonym: "octadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H38" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1740138 "Beilstein Registry Number" xref: Gmelin:263389 "Gmelin Registry Number" xref: ChemIDplus:593-45-3 "CAS Registry Number" xref: NIST Chemistry WebBook:593-45-3 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32154 name: stearyl alcohol synonym: "1-hydroxyoctadecane" RELATED [ChemIDplus:] synonym: "1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-1-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-octadecanol" RELATED [NIST Chemistry WebBook:] synonym: "n-octadecyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "Stearylalkohol" RELATED [ChEBI:] synonym: "octadecan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecanol" RELATED [ChemIDplus:] synonym: "stearyl alcohol" EXACT [ChemIDplus:] synonym: "C18H38O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCCCCCCCCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-92-5 "CAS Registry Number" xref: NIST Chemistry WebBook:112-92-5 "CAS Registry Number" xref: ChemIDplus:1362907 "Beilstein Registry Number" xref: KEGG DRUG:D01924 "KEGG DRUG" relationship: has_parent_hydride CHEBI:32926 [Term] id: CHEBI:32927 name: nonadecane synonym: "n-nonadecane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]17-CH3" RELATED [IUPAC:] synonym: "Nonadekan" RELATED [ChEBI:] synonym: "nonadecane" EXACT [ChEBI:] synonym: "C19H40" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1742892 "Beilstein Registry Number" xref: ChemIDplus:629-92-5 "CAS Registry Number" xref: NIST Chemistry WebBook:629-92-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:43619 name: icosane alt_id: CHEBI:43618 alt_id: CHEBI:32929 synonym: "EICOSANE" RELATED [MSDchem:] synonym: "n-eicosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]18-CH3" RELATED [IUPAC:] synonym: "eicosane" RELATED [NIST Chemistry WebBook:] synonym: "icosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H42" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:LFA "MSDchem" xref: ChemIDplus:112-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:112-95-8 "CAS Registry Number" xref: Beilstein:1700722 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:46050 name: docosane alt_id: CHEBI:46049 alt_id: CHEBI:30271 synonym: "n-docosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]20-CH3" RELATED [IUPAC:] synonym: "Dokosan" RELATED [ChEBI:] synonym: "docosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H46" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:TWT "MSDchem" xref: Beilstein:1702206 "Beilstein Registry Number" xref: ChemIDplus:629-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:629-97-0 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32936 name: tetracosane synonym: "n-tetracosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]22-CH3" RELATED [IUPAC:] synonym: "tetracosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H50" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1758462 "Beilstein Registry Number" xref: ChemIDplus:646-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:646-31-1 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32938 name: pentacosane synonym: "n-pentacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]23-CH3" RELATED [ChEBI:] synonym: "pentacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H52" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1763638 "Beilstein Registry Number" xref: ChemIDplus:629-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:629-99-2 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32934 name: tricosane synonym: "n-tricosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]21-CH3" RELATED [IUPAC:] synonym: "tricosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H48" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1756000 "Beilstein Registry Number" xref: ChemIDplus:638-67-5 "CAS Registry Number" xref: NIST Chemistry WebBook:638-67-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32931 name: henicosane synonym: "n-heneicosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]19-CH3" RELATED [IUPAC:] synonym: "heneicosane" RELATED [ChemIDplus:] synonym: "henicosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H44" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1748500 "Beilstein Registry Number" xref: ChemIDplus:629-94-7 "CAS Registry Number" xref: NIST Chemistry WebBook:629-94-7 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32940 name: hexacosane synonym: "n-hexacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]24-CH3" RELATED [IUPAC:] synonym: "hexacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H54" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1705609 "Beilstein Registry Number" xref: ChemIDplus:630-01-3 "CAS Registry Number" xref: NIST Chemistry WebBook:630-01-3 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32941 name: heptacosane synonym: "n-heptacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]25-CH3" RELATED [IUPAC:] synonym: "heptacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H56" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1706242 "Beilstein Registry Number" xref: ChemIDplus:593-49-7 "CAS Registry Number" xref: NIST Chemistry WebBook:593-49-7 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32943 name: octacosane synonym: "n-octacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]26-CH3" RELATED [IUPAC:] synonym: "octacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H58" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1770570 "Beilstein Registry Number" xref: ChemIDplus:630-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:630-02-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:7613 name: nonacosane synonym: "n-nonacosane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]27-CH3" RELATED [IUPAC:] synonym: "Nonacosane" EXACT [KEGG COMPOUND:] synonym: "nonacosane" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H60" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1724922 "Beilstein Registry Number" xref: ChemIDplus:630-03-5 "CAS Registry Number" xref: KEGG COMPOUND:630-03-5 "CAS Registry Number" xref: NIST Chemistry WebBook:630-03-5 "CAS Registry Number" xref: KEGG COMPOUND:C08384 "KEGG COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:31006 name: triacontane synonym: "n-triacontane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]28-CH3" RELATED [IUPAC:] synonym: "triacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H62" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1777281 "Beilstein Registry Number" xref: ChemIDplus:638-68-6 "CAS Registry Number" xref: NIST Chemistry WebBook:638-68-6 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:5659 name: hentriacontane synonym: "n-hentriacontane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]29-CH3" RELATED [IUPAC:] synonym: "Hentriacontan" RELATED [ChEBI:] synonym: "Hentriacontane" EXACT [KEGG COMPOUND:] synonym: "hentriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H64" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1709817 "Beilstein Registry Number" xref: ChemIDplus:630-04-6 "CAS Registry Number" xref: KEGG COMPOUND:630-04-6 "CAS Registry Number" xref: NIST Chemistry WebBook:630-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C08376 "KEGG COMPOUND" is_a: CHEBI:33231 is_a: CHEBI:18310 [Term] id: CHEBI:5658 name: hentriacontan-16-one synonym: "16-Hentriacontanone" RELATED [KEGG COMPOUND:] synonym: "Hentriacontan-16-one" EXACT [KEGG COMPOUND:] synonym: "dipentadecyl ketone" RELATED [NIST Chemistry WebBook:] synonym: "hentriacontan-16-one" EXACT IUPAC_NAME [IUPAC:] synonym: "palmitone" RELATED [ChemIDplus:] synonym: "C31H62O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1802885 "Beilstein Registry Number" xref: ChemIDplus:502-73-8 "CAS Registry Number" xref: KEGG COMPOUND:502-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:502-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C08379 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:5659 [Term] id: CHEBI:5660 name: hentriacontane-14,16-dione synonym: "Hentriacontane-14,16-dione" EXACT [KEGG COMPOUND:] synonym: "hentriacontane-14,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H60O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1915766 "Beilstein Registry Number" xref: KEGG COMPOUND:24724-84-3 "CAS Registry Number" xref: KEGG COMPOUND:C08377 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:5659 [Term] id: CHEBI:35985 name: hentriacontan-16-ol synonym: "16-hentriacontanol" RELATED [NIST Chemistry WebBook:] synonym: "hentriacontan-16-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C31H64O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1070-54-8 "CAS Registry Number" xref: Beilstein:1712354 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:5659 [Term] id: CHEBI:9751 name: tritriacontane synonym: "n-tritriacontane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]31-CH3" RELATED [IUPAC:] synonym: "Tritriacontane" EXACT [KEGG COMPOUND:] synonym: "C33H68" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1786920 "Beilstein Registry Number" xref: ChemIDplus:630-05-7 "CAS Registry Number" xref: KEGG COMPOUND:630-05-7 "CAS Registry Number" xref: NIST Chemistry WebBook:630-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C08393 "KEGG COMPOUND" is_a: CHEBI:18310 [Term] id: CHEBI:9752 name: tritriacontane-16,18-dione synonym: "N-Tritriacontane-16,18-dione" RELATED [KEGG COMPOUND:] synonym: "Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:] synonym: "tritriacontane-16,18-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H64O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1890841 "Beilstein Registry Number" xref: ChemIDplus:24514-86-1 "CAS Registry Number" xref: KEGG COMPOUND:24514-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C08394 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:9751 [Term] id: CHEBI:36020 name: dotriacontane synonym: "n-dotriacontane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]30-CH3" RELATED [IUPAC:] synonym: "bicetyl" RELATED [NIST Chemistry WebBook:] synonym: "dotriacontane" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H66" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1783260 "Beilstein Registry Number" xref: ChemIDplus:544-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:544-85-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:37808 name: butane alt_id: CHEBI:44430 alt_id: CHEBI:25462 alt_id: CHEBI:22945 synonym: "n-Butan" RELATED [ChEBI:] synonym: "n-C4H10" RELATED [NIST Chemistry WebBook:] synonym: "N-BUTANE" RELATED [MSDchem:] synonym: "n-butane" RELATED [NIST Chemistry WebBook:] synonym: "butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:NBU "MSDchem" xref: ChemIDplus:106-97-8 "CAS Registry Number" xref: NIST Chemistry WebBook:106-97-8 "CAS Registry Number" xref: Gmelin:1148 "Gmelin Registry Number" xref: Beilstein:969129 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:16652 name: 1,4-diguanidinobutane alt_id: CHEBI:11172 alt_id: CHEBI:537 alt_id: CHEBI:18931 synonym: "1,1'-(butane-1,4-diyl)diguanidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Arcaine" RELATED [ChemIDplus:] synonym: "N,N'''-1,4-Butanediylbisguanidine" RELATED [ChemIDplus:] synonym: "Tetramethylenediguanide" RELATED [ChemIDplus:] synonym: "1,4-diguanidinobutane" EXACT [IntEnz:] synonym: "1,4-Diguanidinobutane" EXACT [KEGG COMPOUND:] synonym: "C6H16N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/f/h7,9,11-12H,8,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:544-05-8 "CAS Registry Number" xref: KEGG COMPOUND:C03047 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37808 [Term] id: CHEBI:30363 name: isobutane synonym: "(CH3)2CH-CH3" RELATED [IUPAC:] synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "isobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10" RELATED FORMULA [ChEBI:] synonym: "CC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:1301 "Gmelin Registry Number" xref: Beilstein:1730720 "Beilstein Registry Number" xref: ChemIDplus:75-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-28-5 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:30355 name: tert-butyl group synonym: "(CH3)3C-" RELATED [IUPAC:] synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-C(CH3)3" RELATED [ChEBI:] synonym: "-CMe3" RELATED [ChEBI:] synonym: "t-butyl" RELATED [ChEBI:] synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tBu" RELATED [CBN:] synonym: "C4H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30363 [Term] id: CHEBI:37830 name: pentane alt_id: CHEBI:43771 alt_id: CHEBI:25889 alt_id: CHEBI:25888 synonym: "PENTANE" EXACT [MSDchem:] synonym: "n-pentane" RELATED [NIST Chemistry WebBook:] synonym: "CH3-[CH2]3-CH3" RELATED [IUPAC:] synonym: "Pentan" RELATED [NIST Chemistry WebBook:] synonym: "pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:LNK "MSDchem" xref: ChemIDplus:109-66-0 "CAS Registry Number" xref: NIST Chemistry WebBook:109-66-0 "CAS Registry Number" xref: Gmelin:1766 "Gmelin Registry Number" xref: Beilstein:969132 "Beilstein Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:32881 name: pentan-3-yl group synonym: "(CH3-CH2)2CH-" RELATED [IUPAC:] synonym: "1-ethylpropyl" RELATED [IUPAC:] synonym: "pentan-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H11" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37830 [Term] id: CHEBI:39428 name: perfluoropentane synonym: "dodecafluoropentane" EXACT IUPAC_NAME [ChemIDplus:] synonym: "C5F12" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" RELATED InChI [ChEBI:] xref: Beilstein:1712388 "Beilstein Registry Number" xref: ChemIDplus:678-26-2 "CAS Registry Number" is_a: CHEBI:24067 is_a: CHEBI:37338 relationship: has_functional_parent CHEBI:37830 [Term] id: CHEBI:30362 name: isopentane synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC:] synonym: "1,1,2-trimethylethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1-dimethylpropane" RELATED [NIST Chemistry WebBook:] synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylethylmethane" RELATED [ChemIDplus:] synonym: "iso-C5H12" RELATED [NIST Chemistry WebBook:] synonym: "iso-pentane" RELATED [NIST Chemistry WebBook:] synonym: "isoamylhydride" RELATED [ChemIDplus:] synonym: "isopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1730723 "Beilstein Registry Number" xref: Gmelin:49318 "Gmelin Registry Number" xref: ChemIDplus:78-78-4 "CAS Registry Number" xref: NIST Chemistry WebBook:78-78-4 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:30358 name: neopentane synonym: "(CH3)4C" RELATED [IUPAC:] synonym: "2,2-dimethylpropane" EXACT IUPAC_NAME [IUPAC:] synonym: "neopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H12" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12/c1-5(2,3)4/h1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1730722 "Beilstein Registry Number" xref: Gmelin:1850 "Gmelin Registry Number" xref: ChemIDplus:463-82-1 "CAS Registry Number" xref: NIST Chemistry WebBook:463-82-1 "CAS Registry Number" is_a: CHEBI:18310 [Term] id: CHEBI:17590 name: octane alt_id: CHEBI:14680 alt_id: CHEBI:25465 alt_id: CHEBI:7723 alt_id: CHEBI:44621 alt_id: CHEBI:25645 synonym: "n-Oktan" RELATED [ChEBI:] synonym: "CH3-[CH2]6-CH3" RELATED [IUPAC:] synonym: "Oktan" RELATED [NIST Chemistry WebBook:] synonym: "octane" EXACT IUPAC_NAME [IUPAC:] synonym: "octane" EXACT [IntEnz:] synonym: "Octane" EXACT [KEGG COMPOUND:] synonym: "n-Octane" RELATED [KEGG COMPOUND:] synonym: "N-OCTANE" RELATED [MSDchem:] synonym: "C8H18" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111-65-9 "CAS Registry Number" xref: NIST Chemistry WebBook:111-65-9 "CAS Registry Number" xref: Beilstein:1696875 "Beilstein Registry Number" xref: Gmelin:82412 "Gmelin Registry Number" xref: UM-BBD:c0044 "UM-BBD compID" xref: KEGG COMPOUND:111-65-9 "CAS Registry Number" xref: KEGG COMPOUND:C01387 "KEGG COMPOUND" xref: MSDchem:OCT "MSDchem" is_a: CHEBI:18310 is_a: CHEBI:35703 [Term] id: CHEBI:37868 name: octanol synonym: "n-octanol" RELATED [ChEBI:] synonym: "Oktanol" RELATED [ChEBI:] synonym: "Oktylalkohol" RELATED [ChEBI:] synonym: "octanol" EXACT IUPAC_NAME [IUPAC:] synonym: "octyl alcohol" RELATED [ChEBI:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29063-28-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:16188 name: octan-1-ol alt_id: CHEBI:25642 alt_id: CHEBI:660 alt_id: CHEBI:44579 alt_id: CHEBI:25643 alt_id: CHEBI:11269 synonym: "1-Oktanol" RELATED [ChEBI:] synonym: "1-hydroxyoctane" RELATED [ChemIDplus:] synonym: "n-heptyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "n-octan-1-ol" RELATED [NIST Chemistry WebBook:] synonym: "capryl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "caprylic alcohol" RELATED [ChemIDplus:] synonym: "octan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "primary octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "1-Octanol" RELATED [KEGG COMPOUND:] synonym: "OCTAN-1-OL" EXACT [MSDchem:] synonym: "1-octanol" RELATED [IntEnz:] synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111-87-5 "CAS Registry Number" xref: Beilstein:1697461 "Beilstein Registry Number" xref: Gmelin:82528 "Gmelin Registry Number" xref: NIST Chemistry WebBook:111-87-5 "CAS Registry Number" xref: UM-BBD:c0045 "UM-BBD compID" xref: KEGG COMPOUND:111-87-5 "CAS Registry Number" xref: KEGG COMPOUND:C00756 "KEGG COMPOUND" xref: MSDchem:OC9 "MSDchem" is_a: CHEBI:37868 [Term] id: CHEBI:37869 name: octan-2-ol synonym: "1-methyl-1-heptanol" RELATED [ChemIDplus:] synonym: "1-methylheptyl alcohol" RELATED [ChemIDplus:] synonym: "2-hydroxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "2-octyl alcohol" RELATED [ChemIDplus:] synonym: "n-octan-2-ol" RELATED [NIST Chemistry WebBook:] synonym: "s-octyl alcohol" RELATED [ChemIDplus:] synonym: "sec-caprylic alcohol" RELATED [NIST Chemistry WebBook:] synonym: "sec-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "beta-octyl alcohol" RELATED [NIST Chemistry WebBook:] synonym: "hexyl methyl carbinol" RELATED [ChemIDplus:] synonym: "hexylmethylcarbinol" RELATED [ChemIDplus:] synonym: "methyl hexyl carbinol" RELATED [ChemIDplus:] synonym: "methylhexylcarbinol" RELATED [ChemIDplus:] synonym: "octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "secondary caprylic alcohol" RELATED [ChemIDplus:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:123-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:123-96-6 "CAS Registry Number" xref: Gmelin:131016 "Gmelin Registry Number" xref: Beilstein:1719322 "Beilstein Registry Number" is_a: CHEBI:37868 [Term] id: CHEBI:37870 name: (2S)-octan-2-ol synonym: "(2S)-2-octanol" RELATED [ChemIDplus:] synonym: "(2S)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "(S)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "d-octan-2-ol" RELATED [ChemIDplus:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1719323 "Beilstein Registry Number" xref: Beilstein:3587249 "Beilstein Registry Number" xref: Beilstein:4229684 "Beilstein Registry Number" xref: Gmelin:602006 "Gmelin Registry Number" xref: ChemIDplus:6169-06-8 "CAS Registry Number" xref: NIST Chemistry WebBook:6169-06-8 "CAS Registry Number" is_a: CHEBI:37869 relationship: is_enantiomer_of CHEBI:37871 [Term] id: CHEBI:37871 name: (2R)-octan-2-ol synonym: "(2R)-2-octanol" RELATED [ChemIDplus:] synonym: "(2R)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(-)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "(R)-2-octanol" RELATED [NIST Chemistry WebBook:] synonym: "l-octan-2-ol" RELATED [ChemIDplus:] synonym: "C8H18O" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Gmelin:1006406 "Gmelin Registry Number" xref: Beilstein:1719324 "Beilstein Registry Number" xref: Beilstein:3647928 "Beilstein Registry Number" xref: Beilstein:4349367 "Beilstein Registry Number" xref: ChemIDplus:5978-70-1 "CAS Registry Number" xref: NIST Chemistry WebBook:5978-70-1 "CAS Registry Number" is_a: CHEBI:37869 relationship: is_enantiomer_of CHEBI:37870 [Term] id: CHEBI:37872 name: octanediol relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:44630 name: octane-1,8-diol alt_id: CHEBI:34901 alt_id: CHEBI:44627 synonym: "1,8-Octanediol" RELATED [KEGG COMPOUND:] synonym: "Octan-1,8-diol" RELATED [NIST Chemistry WebBook:] synonym: "Octane-1,8-diol" EXACT [KEGG COMPOUND:] synonym: "octamethylene glycol" RELATED [NIST Chemistry WebBook:] synonym: "octane-1,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "OCTANE-1,8-DIOL" EXACT [MSDchem:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCCCCCCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" RELATED InChI [ChEBI:] xref: Gmelin:1524772 "Gmelin Registry Number" xref: Beilstein:1633499 "Beilstein Registry Number" xref: ChemIDplus:629-41-4 "CAS Registry Number" xref: KEGG COMPOUND:629-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:629-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C14218 "KEGG COMPOUND" xref: MSDchem:ODI "MSDchem" is_a: CHEBI:37872 [Term] id: CHEBI:34056 name: octane-1,2-diol synonym: "1,2-Dihydroxyoctane" RELATED [KEGG COMPOUND:] synonym: "1,2-Octanediol" RELATED [KEGG COMPOUND:] synonym: "1,2-octylene glycol" RELATED [ChemIDplus:] synonym: "octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1117-86-8 "CAS Registry Number" xref: KEGG COMPOUND:1117-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1117-86-8 "CAS Registry Number" xref: Beilstein:1719619 "Beilstein Registry Number" xref: KEGG COMPOUND:C14273 "KEGG COMPOUND" is_a: CHEBI:37872 [Term] id: CHEBI:37873 name: (2S)-octane-1,2-diol synonym: "(2S)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4229717 "Beilstein Registry Number" is_a: CHEBI:34056 relationship: is_enantiomer_of CHEBI:37874 [Term] id: CHEBI:37874 name: (2R)-octane-1,2-diol synonym: "(2R)-octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4652682 "Beilstein Registry Number" is_a: CHEBI:34056 relationship: is_enantiomer_of CHEBI:37873 [Term] id: CHEBI:38872 name: 1,8-dichloro-perfluorooctane synonym: "1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "PFDCO" RELATED [ChEBI:] synonym: "C8Cl2F16" RELATED FORMULA [ChEBI:] xref: Beilstein:2483941 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:17590 is_a: CHEBI:36683 is_a: CHEBI:38849 [Term] id: CHEBI:38826 name: perfluorooctane synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "n-perfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "Perfluoroctan" RELATED [ChEBI:] synonym: "octadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorooctane" EXACT [ChemIDplus:] synonym: "C8F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" RELATED InChI [ChEBI:] xref: ChemIDplus:1717142 "Beilstein Registry Number" xref: ChemIDplus:307-34-6 "CAS Registry Number" xref: NIST Chemistry WebBook:307-34-6 "CAS Registry Number" xref: Gmelin:614859 "Gmelin Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:17590 [Term] id: CHEBI:38803 name: perflubron synonym: "1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-bromoheptadecafluorooctane" RELATED [ChemIDplus:] synonym: "1-bromoperfluorooctane" RELATED [NIST Chemistry WebBook:] synonym: "CF3-(CF2)6-CF2-Br" RELATED [Patent:] synonym: "Imagent GI" RELATED [ChemIDplus:] synonym: "LiquiVent" RELATED [ChemIDplus:] synonym: "PFOB" RELATED [ChEBI:] synonym: "bromure de n-perfluorooctyle" RELATED [Patent:] synonym: "perfluoro-octylbromide" RELATED [Patent:] synonym: "perfluorooctyl bromide" RELATED [ChemIDplus:] synonym: "C8BrF17" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26" RELATED InChI [ChEBI:] xref: Beilstein:2016022 "Beilstein Registry Number" xref: ChemIDplus:423-55-2 "CAS Registry Number" xref: NIST Chemistry WebBook:423-55-2 "CAS Registry Number" xref: Gmelin:613053 "Gmelin Registry Number" xref: Patent:CA2156922 "Patent" xref: Patent:EP0549387 "Patent" xref: Patent:GB1381879 "Patent" xref: Patent:RU2162692 "Patent" xref: Patent:US3975512 "Patent" xref: Patent:US5928663 "Patent" xref: Patent:WO0234297 "Patent" xref: Patent:WO2006059063 "Patent" xref: Patent:WO2007105978 "Patent" xref: Patent:WO2007139827 "Patent" xref: Patent:WO9103267 "Patent" is_a: CHEBI:37338 is_a: CHEBI:24067 relationship: has_parent_hydride CHEBI:17590 is_a: CHEBI:38849 [Term] id: CHEBI:29021 name: hexane alt_id: CHEBI:24568 alt_id: CHEBI:10606 alt_id: CHEBI:43148 alt_id: CHEBI:24566 synonym: "CH3-[CH2]4-CH3" RELATED [IUPAC:] synonym: "Hexan" RELATED [ChEBI:] synonym: "Hexane" EXACT [KEGG COMPOUND:] synonym: "n-Hexane" RELATED [KEGG COMPOUND:] synonym: "HEXANE" EXACT [MSDchem:] synonym: "C6H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:110-54-3 "CAS Registry Number" xref: NIST Chemistry WebBook:110-54-3 "CAS Registry Number" xref: Beilstein:1730733 "Beilstein Registry Number" xref: Gmelin:1985 "Gmelin Registry Number" xref: KEGG COMPOUND:110-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C11271 "KEGG COMPOUND" xref: MSDchem:HEX "MSDchem" is_a: CHEBI:18310 is_a: CHEBI:48355 [Term] id: CHEBI:39427 name: perfluorohexane synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "n-perfluorohexane" RELATED [NIST Chemistry WebBook:] synonym: "n-tetradecafluorohexane" RELATED [ChemIDplus:] synonym: "Perflexane" RELATED [ChemIDplus:] synonym: "Perfluorohexane" EXACT [ChemIDplus:] synonym: "tetradecafluorohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "C6F14" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" RELATED InChI [ChEBI:] xref: Beilstein:1802113 "Beilstein Registry Number" xref: ChemIDplus:355-42-0 "CAS Registry Number" xref: NIST Chemistry WebBook:355-42-0 "CAS Registry Number" xref: Gmelin:569173 "Gmelin Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:29021 is_a: CHEBI:37338 is_a: CHEBI:24067 is_a: CHEBI:48355 [Term] id: CHEBI:39618 name: hexane-1,6-diamine synonym: "1,6-diamino-n-hexane" RELATED [NIST Chemistry WebBook:] synonym: "1,6-diaminohexane" RELATED [ChemIDplus:] synonym: "1,6-hexamethylenediamine" RELATED [ChemIDplus:] synonym: "1,6-hexanediamine" RELATED [NIST Chemistry WebBook:] synonym: "1,6-hexylenediamine" RELATED [ChemIDplus:] synonym: "H2N(CH2)6NH2" RELATED [NIST Chemistry WebBook:] synonym: "HEXANE-1,6-DIAMINE" EXACT [MSDchem:] synonym: "HMDA" RELATED [ChemIDplus:] synonym: "hexamethylene diamine" RELATED [ChemIDplus:] synonym: "hexamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "hexane-1,6-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "hexylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H16N2" RELATED FORMULA [ChEBI:] synonym: "NCCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1098307 "Beilstein Registry Number" xref: ChemIDplus:124-09-4 "CAS Registry Number" xref: NIST Chemistry WebBook:124-09-4 "CAS Registry Number" xref: MSDchem:16D "MSDchem" xref: Gmelin:2578 "Gmelin Registry Number" is_a: CHEBI:35411 relationship: has_parent_hydride CHEBI:29021 [Term] id: CHEBI:24472 name: halogenated hydrocarbons relationship: has_parent_hydride CHEBI:24632 is_a: CHEBI:35703 [Term] id: CHEBI:22926 name: bromohydrocarbons is_a: CHEBI:24472 is_a: CHEBI:37141 [Term] id: CHEBI:19896 name: 3,5-dibromo-4-hydroxybenzamide is_a: CHEBI:22926 [Term] id: CHEBI:22929 name: bromoalkanes synonym: "alkyl bromide" RELATED [ChEBI:] synonym: "alkyl bromides" RELATED [ChEBI:] synonym: "bromoalkane" RELATED [ChEBI:] is_a: CHEBI:22926 is_a: CHEBI:24469 [Term] id: CHEBI:18859 name: 1,2,3-tribromopropane synonym: "1,2,3-tribromopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "glycerol tribromohydrin" RELATED [ChemIDplus:] synonym: "glyceryl tribromohydrin" RELATED [ChemIDplus:] synonym: "s-tribromopropane" RELATED [NIST Chemistry WebBook:] synonym: "sym-tribromopropane" RELATED [ChemIDplus:] synonym: "C3H5Br3" RELATED FORMULA [ChEBI:] synonym: "BrCC(Br)CBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:101184 "Gmelin Registry Number" xref: Beilstein:1732082 "Beilstein Registry Number" xref: ChemIDplus:96-11-7 "CAS Registry Number" xref: NIST Chemistry WebBook:96-11-7 "CAS Registry Number" xref: UM-BBD:c0622 "UM-BBD compID" is_a: CHEBI:22929 [Term] id: CHEBI:28534 name: 1,2-dibromoethane alt_id: CHEBI:18880 alt_id: CHEBI:496 synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dibromoethane" RELATED [NIST Chemistry WebBook:] synonym: "alpha,omega-dibromoethane" RELATED [ChemIDplus:] synonym: "DBE" RELATED [NIST Chemistry WebBook:] synonym: "EDB" RELATED [NIST Chemistry WebBook:] synonym: "ethylene bromide" RELATED [NIST Chemistry WebBook:] synonym: "sym-Dibromoethane" RELATED [ChemIDplus:] synonym: "1,2-Dibromoethane" EXACT [KEGG COMPOUND:] synonym: "Ethylene dibromide" RELATED [KEGG COMPOUND:] synonym: "C2H4Br2" RELATED FORMULA [KEGG COMPOUND:] synonym: "BrCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4Br2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:106-93-4 "CAS Registry Number" xref: NIST Chemistry WebBook:106-93-4 "CAS Registry Number" xref: Gmelin:1913 "Gmelin Registry Number" xref: Beilstein:605266 "Beilstein Registry Number" xref: KEGG COMPOUND:106-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C11088 "KEGG COMPOUND" is_a: CHEBI:22929 is_a: CHEBI:25435 [Term] id: CHEBI:19032 name: 1-bromo-2-chloroethane synonym: "1,2-bromochloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-chlorobromoethane" RELATED [ChemIDplus:] synonym: "1-bromo-2-chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-1-chloroethane" RELATED [ChemIDplus:] synonym: "2-bromoethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "2-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "beta-chloroethyl bromide" RELATED [NIST Chemistry WebBook:] synonym: "ethylene chlorobromide" RELATED [ChemIDplus:] synonym: "C2H4BrCl" RELATED FORMULA [ChEBI:] synonym: "ClCCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-04-0 "CAS Registry Number" xref: NIST Chemistry WebBook:107-04-0 "CAS Registry Number" xref: Beilstein:605265 "Beilstein Registry Number" xref: Gmelin:984479 "Gmelin Registry Number" is_a: CHEBI:22929 is_a: CHEBI:23128 is_a: CHEBI:25435 [Term] id: CHEBI:17194 name: bromochloromethane alt_id: CHEBI:22932 alt_id: CHEBI:3180 alt_id: CHEBI:13919 synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "chloromethyl bromide" RELATED [ChemIDplus:] synonym: "monochloromonobromomethane" RELATED [NIST Chemistry WebBook:] synonym: "Bromochloromethane" EXACT [KEGG COMPOUND:] synonym: "Methylene chlorobromide" RELATED [KEGG COMPOUND:] synonym: "bromochloromethane" EXACT [IntEnz:] synonym: "CH2BrCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2BrCl/c2-1-3/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1730801 "Beilstein Registry Number" xref: Gmelin:25577 "Gmelin Registry Number" xref: ChemIDplus:74-97-5 "CAS Registry Number" xref: NIST Chemistry WebBook:74-97-5 "CAS Registry Number" xref: KEGG COMPOUND:74-97-5 "CAS Registry Number" xref: KEGG COMPOUND:C02661 "KEGG COMPOUND" is_a: CHEBI:22929 is_a: CHEBI:23115 [Term] id: CHEBI:37148 name: bromoarenes synonym: "aryl bromide" RELATED [ChEBI:] synonym: "aryl bromides" RELATED [ChEBI:] synonym: "bromoarene" RELATED [ChEBI:] is_a: CHEBI:22926 [Term] id: CHEBI:37149 name: bromobenzenes is_a: CHEBI:37148 [Term] id: CHEBI:3179 name: bromobenzene synonym: "Bromobenzene" EXACT [KEGG COMPOUND:] synonym: "Monobromobenzene" RELATED [ChemIDplus:] synonym: "Phenyl bromide" RELATED [ChemIDplus:] synonym: "bromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "Brc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:108-86-1 "CAS Registry Number" xref: Beilstein:1236661 "Beilstein Registry Number" xref: KEGG COMPOUND:C11036 "KEGG COMPOUND" is_a: CHEBI:37149 [Term] id: CHEBI:37147 name: dibromobenzene synonym: "dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37149 [Term] id: CHEBI:37150 name: 1,4-dibromobenzene synonym: "1,4-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-bromophenyl bromide" RELATED [ChemIDplus:] synonym: "p-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:106-37-6 "CAS Registry Number" xref: NIST Chemistry WebBook:106-37-6 "CAS Registry Number" xref: Gmelin:122878 "Gmelin Registry Number" xref: Beilstein:1904543 "Beilstein Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:37151 name: 1,3-dibromobenzene synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1cccc(Br)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-36-1 "CAS Registry Number" xref: NIST Chemistry WebBook:108-36-1 "CAS Registry Number" xref: Beilstein:1904538 "Beilstein Registry Number" xref: Gmelin:363342 "Gmelin Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:37152 name: 1,2-dibromobenzene synonym: "1,2-dibromobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "ortho-dibromobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccccc1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:130950 "Gmelin Registry Number" xref: ChemIDplus:583-53-9 "CAS Registry Number" xref: NIST Chemistry WebBook:583-53-9 "CAS Registry Number" xref: Beilstein:970241 "Beilstein Registry Number" is_a: CHEBI:37147 [Term] id: CHEBI:23115 name: chlorohydrocarbons is_a: CHEBI:24472 is_a: CHEBI:36683 [Term] id: CHEBI:18917 name: 1,3-dichloro-2-propanol is_a: CHEBI:23115 [Term] id: CHEBI:28410 name: 2,2-bis(4-chlorophenyl)ethanol alt_id: CHEBI:19285 alt_id: CHEBI:858 synonym: "2,2-bis(4-chlorophenyl)ethanol" EXACT [ChEBI:] synonym: "2,2-Bis(4'-chlorophenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "DDOH" RELATED [KEGG COMPOUND:] synonym: "C14H12Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2" RELATED InChI [ChEBI:] xref: ChEBI:c0500 "UM-BBD compID" xref: KEGG COMPOUND:2642-82-2 "CAS Registry Number" xref: KEGG COMPOUND:C06639 "KEGG COMPOUND" is_a: CHEBI:23115 [Term] id: CHEBI:19503 name: 2-chloro-N-isopropylacetanilide is_a: CHEBI:23115 [Term] id: CHEBI:23128 name: chloroalkanes synonym: "alkyl chloride" RELATED [ChEBI:] synonym: "alkyl chlorides" RELATED [ChEBI:] synonym: "chloroalkane" RELATED [ChEBI:] is_a: CHEBI:23115 is_a: CHEBI:24469 [Term] id: CHEBI:23139 name: chlorocyclohexenes is_a: CHEBI:23128 [Term] id: CHEBI:18903 name: 1,3(R),4(S),5(S),6(R)-pentachlorocyclohexene is_a: CHEBI:23139 [Term] id: CHEBI:28988 name: Delta-3,4,5,6-tetrachlorocyclohexene alt_id: CHEBI:4386 alt_id: CHEBI:23605 is_a: CHEBI:23139 [Term] id: CHEBI:23162 name: chloropropenes is_a: CHEBI:23128 [Term] id: CHEBI:18918 name: 1,3-dichloropropenes is_a: CHEBI:23162 [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene is_a: CHEBI:18918 [Term] id: CHEBI:18809 name: (Z)-1,3-dichloropropene is_a: CHEBI:18918 [Term] id: CHEBI:36016 name: chloroethanes is_a: CHEBI:23128 [Term] id: CHEBI:27789 name: 1,2-dichloroethane alt_id: CHEBI:49557 alt_id: CHEBI:18881 alt_id: CHEBI:497 synonym: "1,2-DCE" RELATED [NIST Chemistry WebBook:] synonym: "1,2-Dichloraethan" RELATED [ChEBI:] synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,beta-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylenchlorid" RELATED [ChEBI:] synonym: "Aethylendichlorid" RELATED [ChEBI:] synonym: "DCE" RELATED [ChemIDplus:] synonym: "EDC" RELATED [ChemIDplus:] synonym: "ethane dichloride" RELATED [ChemIDplus:] synonym: "ethylene chloride" RELATED [ChemIDplus:] synonym: "1,2-DICHLOROETHANE" EXACT [MSDchem:] synonym: "1,2-Dichloroethane" EXACT [KEGG COMPOUND:] synonym: "Dutch liquid" RELATED [KEGG COMPOUND:] synonym: "Ethylene dichloride" RELATED [KEGG COMPOUND:] synonym: "Glycol dichloride" RELATED [KEGG COMPOUND:] synonym: "C2H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-06-2 "CAS Registry Number" xref: NIST Chemistry WebBook:107-06-2 "CAS Registry Number" xref: Beilstein:605264 "Beilstein Registry Number" xref: MSDchem:DCE "MSDchem" xref: Gmelin:49272 "Gmelin Registry Number" xref: UM-BBD:c0001 "UM-BBD compID" xref: KEGG COMPOUND:107-06-2 "CAS Registry Number" xref: KEGG COMPOUND:C06752 "KEGG COMPOUND" is_a: CHEBI:36016 is_a: CHEBI:48355 is_a: CHEBI:25435 [Term] id: CHEBI:36015 name: 1,1,1-trichloroethane synonym: "1,1,1-TCE" RELATED [ChemIDplus:] synonym: "1,1,1-Trichloraethan" RELATED [ChEBI:] synonym: "1,1,1-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-T" RELATED [NIST Chemistry WebBook:] synonym: "alpha-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "methylchloroform" RELATED [NIST Chemistry WebBook:] synonym: "methyltrichloromethane" RELATED [ChemIDplus:] synonym: "trichloro-1,1,1-ethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "CC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1731614 "Beilstein Registry Number" xref: ChemIDplus:71-55-6 "CAS Registry Number" xref: NIST Chemistry WebBook:71-55-6 "CAS Registry Number" xref: Gmelin:82076 "Gmelin Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:36018 name: 1,1,2-trichloroethane synonym: "1,1,2-Trichloraethan" RELATED [ChEBI:] synonym: "1,1,2-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "beta-T" RELATED [NIST Chemistry WebBook:] synonym: "beta-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:] synonym: "ClCC(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1731726 "Beilstein Registry Number" xref: Gmelin:239897 "Gmelin Registry Number" xref: ChemIDplus:79-00-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-00-5 "CAS Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:47554 name: chloroethane alt_id: CHEBI:36019 synonym: "1-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "Aethylchlorid" RELATED [ChEBI:] synonym: "C2H5Cl" RELATED [IUPAC:] synonym: "Chloraethan" RELATED [ChEBI:] synonym: "EtCl" RELATED [IUPAC:] synonym: "Muriatic ether" RELATED [ChemIDplus:] synonym: "aethylii chloridum" RELATED [ChEBI:] synonym: "chlorethyl" RELATED [ChemIDplus:] synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "monochlorethane" RELATED [NIST Chemistry WebBook:] synonym: "monochloroethane" RELATED [ChemIDplus:] synonym: "C2H5Cl" RELATED FORMULA [ChEBI:] synonym: "CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5Cl/c1-2-3/h2H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:100545 "Gmelin Registry Number" xref: Beilstein:1730751 "Beilstein Registry Number" xref: ChemIDplus:75-00-3 "CAS Registry Number" xref: NIST Chemistry WebBook:75-00-3 "CAS Registry Number" is_a: CHEBI:36016 is_a: CHEBI:38870 [Term] id: CHEBI:47553 name: 2-chloroethyl group synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLOROETHYL GROUP" RELATED [MSDchem:] synonym: "chloroethane" RELATED [MSDchem:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] xref: MSDchem:MCE "MSDchem" relationship: is_substituent_group_from CHEBI:47554 [Term] id: CHEBI:48099 name: 1-chloroethyl group synonym: "1-chloroethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4Cl" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47554 [Term] id: CHEBI:34024 name: 1,1,1,2-tetrachloroethane synonym: "1,1,1,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG COMPOUND:] synonym: "1,1,1,2-tetrachlorethane" RELATED [ChemIDplus:] synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl4/c3-1-2(4,5)6/h1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1733216 "Beilstein Registry Number" xref: Gmelin:404970 "Gmelin Registry Number" xref: ChemIDplus:630-20-6 "CAS Registry Number" xref: KEGG COMPOUND:630-20-6 "CAS Registry Number" xref: NIST Chemistry WebBook:630-20-6 "CAS Registry Number" xref: KEGG COMPOUND:C14705 "KEGG COMPOUND" is_a: CHEBI:36016 [Term] id: CHEBI:36026 name: 1,1,2,2-tetrachloroethane synonym: "1,1,2,2-Tetrachloraethan" RELATED [ChEBI:] synonym: "1,1,2,2-tetrachlorethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dichloro-2,2-dichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "acetylene tetrachloride" RELATED [ChemIDplus:] synonym: "s-Tetrachloroethane" RELATED [ChemIDplus:] synonym: "sym-Tetrachloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl4" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:184809 "Gmelin Registry Number" xref: ChemIDplus:79-34-5 "CAS Registry Number" xref: NIST Chemistry WebBook:79-34-5 "CAS Registry Number" xref: Beilstein:969206 "Beilstein Registry Number" is_a: CHEBI:36016 [Term] id: CHEBI:39227 name: hexachloroethane synonym: "1,1,1,2,2,2-hexachloroethane" RELATED [ChemIDplus:] synonym: "C2Cl6" RELATED [IUPAC:] synonym: "Hexachloraethan" RELATED [ChEBI:] synonym: "Hexachlorethan" RELATED [ChEBI:] synonym: "carbon hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2Cl6" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2Cl6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] xref: ChemIDplus:1740341 "Beilstein Registry Number" xref: Gmelin:26648 "Gmelin Registry Number" xref: ChemIDplus:67-72-1 "CAS Registry Number" xref: NIST Chemistry WebBook:67-72-1 "CAS Registry Number" is_a: CHEBI:39226 is_a: CHEBI:36016 [Term] id: CHEBI:23154 name: chlorophenylethanes is_a: CHEBI:23115 [Term] id: CHEBI:16130 name: DDT alt_id: CHEBI:11129 alt_id: CHEBI:472 alt_id: CHEBI:18849 synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-DDT" RELATED [ChemIDplus:] synonym: "p,p'-DDT" RELATED [ChemIDplus:] synonym: "p,p'-dichlorodiphenyltrichloroethane" RELATED [ChemIDplus:] synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" RELATED [NIST Chemistry WebBook:] synonym: "clofenotane" RELATED [ChemIDplus:] synonym: "dichlorodiphenyltrichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [IntEnz:] synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDT" EXACT [KEGG COMPOUND:] synonym: "C14H9Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" RELATED InChI [ChEBI:] xref: ChemIDplus:1882657 "Beilstein Registry Number" xref: ChemIDplus:50-29-3 "CAS Registry Number" xref: NIST Chemistry WebBook:50-29-3 "CAS Registry Number" xref: Gmelin:509864 "Gmelin Registry Number" xref: KEGG COMPOUND:50-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C04623 "KEGG COMPOUND" xref: UM-BBD:c0384 "UM-BBD compID" is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:39161 is_a: CHEBI:39412 relationship: has_functional_parent CHEBI:28763 is_a: CHEBI:23154 [Term] id: CHEBI:34692 name: dicofol synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus:] synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" RELATED [ChemIDplus:] synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" RELATED [NIST Chemistry WebBook:] synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" RELATED [NIST Chemistry WebBook:] synonym: "p,p-dicofol" RELATED [NIST Chemistry WebBook:] synonym: "Acarin" RELATED [ChemIDplus:] synonym: "DTMC" RELATED [NIST Chemistry WebBook:] synonym: "Dicofol" EXACT [KEGG COMPOUND:] synonym: "Kelthane" RELATED [KEGG COMPOUND:] synonym: "Mitigan" RELATED [ChemIDplus:] synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" RELATED [ChemIDplus:] synonym: "C14H9Cl5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" RELATED InChI [ChEBI:] xref: ChemIDplus:115-32-2 "CAS Registry Number" xref: KEGG COMPOUND:115-32-2 "CAS Registry Number" xref: NIST Chemistry WebBook:115-32-2 "CAS Registry Number" xref: ChemIDplus:1886299 "Beilstein Registry Number" xref: KEGG COMPOUND:C14301 "KEGG COMPOUND" is_a: CHEBI:38657 relationship: has_functional_parent CHEBI:16130 [Term] id: CHEBI:27841 name: DDD alt_id: CHEBI:18850 alt_id: CHEBI:473 synonym: "1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]" RELATED [UM-BBD:] synonym: "1,1-dichloro-2,2-bis(p-chlorophenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-DDD" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-TDE" RELATED [NIST Chemistry WebBook:] synonym: "Dilene" RELATED [ChemIDplus:] synonym: "Rhothane" RELATED [ChemIDplus:] synonym: "TDE" RELATED [ChemIDplus:] synonym: "tetrachlorodiphenylethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDD" EXACT [KEGG COMPOUND:] synonym: "Dichlorodiphenyldichloroethane" RELATED [KEGG COMPOUND:] synonym: "C14H10Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1914072 "Beilstein Registry Number" xref: Gmelin:509095 "Gmelin Registry Number" xref: ChemIDplus:72-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:72-54-8 "CAS Registry Number" xref: ChEBI:c0505 "UM-BBD compID" xref: KEGG COMPOUND:72-54-8 "CAS Registry Number" xref: KEGG COMPOUND:C06636 "KEGG COMPOUND" is_a: CHEBI:25705 is_a: CHEBI:23154 [Term] id: CHEBI:28555 name: 1-chloro-2,2-bis(4-chlorophenyl)ethane alt_id: CHEBI:19034 alt_id: CHEBI:618 synonym: "1,1'-(2-chloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2-chloroethylidene)bis(4-chloro)benzene" RELATED [ChemIDplus:] synonym: "1,1-bis(p-chlorophenyl)-2-chloroethane" RELATED [ChemIDplus:] synonym: "1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-DDMS" RELATED [ChemIDplus:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethane" RELATED [KEGG COMPOUND:] synonym: "DDMS" RELATED [KEGG COMPOUND:] synonym: "C14H11Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCC(c1ccc(Cl)cc1)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1979260 "Beilstein Registry Number" xref: ChemIDplus:2642-80-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2642-80-0 "CAS Registry Number" xref: UM-BBD:c0499 "UM-BBD compID" xref: KEGG COMPOUND:2642-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C06638 "KEGG COMPOUND" is_a: CHEBI:23154 [Term] id: CHEBI:23155 name: chlorophenylethylenes is_a: CHEBI:23115 [Term] id: CHEBI:16598 name: DDE alt_id: CHEBI:474 alt_id: CHEBI:11130 alt_id: CHEBI:18851 synonym: "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-DDE" RELATED [ChemIDplus:] synonym: "p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "p,p'-DDE" RELATED [ChemIDplus:] synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "DDE" EXACT [KEGG COMPOUND:] synonym: "1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene" RELATED [IntEnz:] synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" RELATED [ChEBI:] synonym: "C14H8Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)\\C(=C(\\Cl)Cl)c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:72-55-9 "CAS Registry Number" xref: KEGG COMPOUND:72-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C04596 "KEGG COMPOUND" xref: ChEBI:c0406 "UM-BBD compID" is_a: CHEBI:23155 [Term] id: CHEBI:28959 name: 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene alt_id: CHEBI:18852 alt_id: CHEBI:475 synonym: "3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene" RELATED [KEGG COMPOUND:] synonym: "C14H8Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(Cl)C=CC(=C1O)\\C(=C(\\Cl)Cl)C2=CC=C(Cl)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H" RELATED InChI [ChEBI:] xref: ChEBI:c0414 "UM-BBD compID" xref: KEGG COMPOUND:C06644 "KEGG COMPOUND" is_a: CHEBI:23155 [Term] id: CHEBI:27454 name: 1-Chloro-2,2-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:19035 alt_id: CHEBI:619 is_a: CHEBI:23155 [Term] id: CHEBI:27377 name: Unsym-bis(4'-chlorophenyl)ethylene alt_id: CHEBI:27209 alt_id: CHEBI:9880 is_a: CHEBI:23155 [Term] id: CHEBI:23156 name: chlorophenylmethanes is_a: CHEBI:23115 [Term] id: CHEBI:36686 name: chloroarenes synonym: "aryl chloride" RELATED [ChEBI:] synonym: "aryl chlorides" RELATED [ChEBI:] synonym: "chloroarene" RELATED [ChEBI:] is_a: CHEBI:23115 [Term] id: CHEBI:23132 name: chlorobenzenes is_a: CHEBI:36686 [Term] id: CHEBI:28097 name: chlorobenzene alt_id: CHEBI:3623 alt_id: CHEBI:23131 synonym: "PhCl" RELATED [ChEBI:] synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzene chloride" RELATED [KEGG COMPOUND:] synonym: "Chlorobenzene" EXACT [KEGG COMPOUND:] synonym: "Monochlorobenzene" RELATED [KEGG COMPOUND:] synonym: "Phenyl chloride" RELATED [KEGG COMPOUND:] synonym: "C6H5Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:108-90-7 "CAS Registry Number" xref: NIST Chemistry WebBook:108-90-7 "CAS Registry Number" xref: Gmelin:26704 "Gmelin Registry Number" xref: Beilstein:605632 "Beilstein Registry Number" xref: KEGG COMPOUND:108-90-7 "CAS Registry Number" xref: KEGG COMPOUND:C06990 "KEGG COMPOUND" xref: ChEBI:c0105 "UM-BBD compID" is_a: CHEBI:23132 [Term] id: CHEBI:23697 name: dichlorobenzene synonym: "Dichlorbenzol" RELATED [ChEBI:] synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:23132 [Term] id: CHEBI:28618 name: 1,4-dichlorobenzene alt_id: CHEBI:536 alt_id: CHEBI:18930 synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Dichlorbenzol" RELATED [ChemIDplus:] synonym: "p-chlorophenyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "PARA" RELATED [UM-BBD:] synonym: "PDCB" RELATED [UM-BBD:] synonym: "Paradichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "paradichlorobenzene" RELATED [ChemIDplus:] synonym: "1,4-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "p-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:106-46-7 "CAS Registry Number" xref: Beilstein:1680023 "Beilstein Registry Number" xref: Gmelin:49722 "Gmelin Registry Number" xref: KEGG COMPOUND:106-46-7 "CAS Registry Number" xref: KEGG COMPOUND:C07092 "KEGG COMPOUND" xref: NIST Chemistry WebBook:106-46-7 "CAS Registry Number" xref: UM-BBD:c0593 "UM-BBD compID" is_a: CHEBI:23697 [Term] id: CHEBI:35290 name: 1,2-dichlorobenzene alt_id: CHEBI:34045 alt_id: CHEBI:32498 synonym: "1,2-Dichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "o-Dichlorobenzene" RELATED [KEGG COMPOUND:] synonym: "1,2-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dichlorobenzene" RELATED [ChemIDplus:] synonym: "o-dichlorbenzene" RELATED [NIST Chemistry WebBook:] synonym: "o-dichlorbenzol" RELATED [NIST Chemistry WebBook:] synonym: "o-dichlorobenzol" RELATED [NIST Chemistry WebBook:] synonym: "ortho-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "ODB" RELATED [NIST Chemistry WebBook:] synonym: "ODCB" RELATED [NIST Chemistry WebBook:] synonym: "orthodichlorobenzol" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:82493 "Gmelin Registry Number" xref: NIST Chemistry WebBook:95-50-1 "CAS Registry Number" xref: KEGG COMPOUND:95-50-1 "CAS Registry Number" xref: KEGG COMPOUND:C14328 "KEGG COMPOUND" xref: Beilstein:606078 "Beilstein Registry Number" xref: ChemIDplus:95-50-1 "CAS Registry Number" is_a: CHEBI:23697 [Term] id: CHEBI:36693 name: 1,3-dichlorobenzene synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-dichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-phenylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "meta-dichlorobenzene" RELATED [ChemIDplus:] synonym: "metadichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:142106 "Gmelin Registry Number" xref: ChemIDplus:541-73-1 "CAS Registry Number" xref: NIST Chemistry WebBook:541-73-1 "CAS Registry Number" xref: Beilstein:956618 "Beilstein Registry Number" is_a: CHEBI:23697 [Term] id: CHEBI:38639 name: spirodiclofen synonym: "3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "spirodiclofen" EXACT [ChemIDplus:] synonym: "C21H24Cl2O4" RELATED FORMULA [ChEBI:] synonym: "CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:148477-71-8 "CAS Registry Number" xref: Beilstein:9660994 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36693 is_a: CHEBI:38657 [Term] id: CHEBI:26888 name: tetrachlorobenzene synonym: "Tetrachlorbenzol" RELATED [ChEBI:] synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12408-10-5 "CAS Registry Number" is_a: CHEBI:23132 [Term] id: CHEBI:18855 name: 1,2,3,4-tetrachlorobenzene synonym: "1,2,3,4-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "1,2,3,4-benzene tetrachloride" RELATED [UM-BBD:] synonym: "1,2,3,4-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:1910025 "Beilstein Registry Number" xref: Gmelin:3772 "Gmelin Registry Number" xref: ChemIDplus:634-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:634-66-2 "CAS Registry Number" xref: UM-BBD:c0734 "UM-BBD compID" is_a: CHEBI:26888 [Term] id: CHEBI:23310 name: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol synonym: "(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-chlorobenzene dihydrodiol" RELATED [UM-BBD:] synonym: "C6H4Cl4O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+" RELATED InChI [ChEBI:] xref: UM-BBD:c0775 "UM-BBD compID" relationship: has_functional_parent CHEBI:18855 [Term] id: CHEBI:36696 name: 1,2,3,5-tetrachlorobenzene synonym: "1,2,3,5-Tetrachlorbenzol" RELATED [ChEBI:] synonym: "1,2,3,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:1618864 "Beilstein Registry Number" xref: Gmelin:2380319 "Gmelin Registry Number" xref: ChemIDplus:634-90-2 "CAS Registry Number" xref: NIST Chemistry WebBook:634-90-2 "CAS Registry Number" is_a: CHEBI:26888 [Term] id: CHEBI:36697 name: 1,2,4,5-tetrachlorobenzene synonym: "1,2,4,5-Tetrachlorbenzol" RELATED [ChemIDplus:] synonym: "1,2,4,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-tetrachlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:1618315 "Beilstein Registry Number" xref: Gmelin:1925561 "Gmelin Registry Number" xref: ChemIDplus:95-94-3 "CAS Registry Number" xref: NIST Chemistry WebBook:95-94-3 "CAS Registry Number" is_a: CHEBI:26888 [Term] id: CHEBI:27096 name: trichlorobenzene synonym: "Trichlorbenzol" RELATED [ChEBI:] synonym: "trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:23132 [Term] id: CHEBI:35289 name: 1,2,3-trichlorobenzene alt_id: CHEBI:18860 alt_id: CHEBI:34035 synonym: "1,2,6-trichlorobenzene" RELATED [ChemIDplus:] synonym: "vic-trichlorobenzene" RELATED [ChemIDplus:] synonym: "1,2,3-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,2,3-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" RELATED InChI [ChEBI:] xref: Gmelin:847785 "Gmelin Registry Number" xref: ChemIDplus:87-61-6 "CAS Registry Number" xref: NIST Chemistry WebBook:87-61-6 "CAS Registry Number" xref: Beilstein:956882 "Beilstein Registry Number" xref: UM-BBD:c0687 "UM-BBD compID" xref: KEGG COMPOUND:87-61-6 "CAS Registry Number" xref: KEGG COMPOUND:C14408 "KEGG COMPOUND" is_a: CHEBI:27096 [Term] id: CHEBI:28222 name: 1,2,4-trichlorobenzene alt_id: CHEBI:483 alt_id: CHEBI:18861 synonym: "1,2,4-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5-trichlorobenzene" RELATED [UM-BBD:] synonym: "as-trichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "unsym-trichlorobenzene" RELATED [ChemIDplus:] synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG COMPOUND:] synonym: "Trichlorobenzene A" RELATED [KEGG COMPOUND:] synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:120-82-1 "CAS Registry Number" xref: NIST Chemistry WebBook:120-82-1 "CAS Registry Number" xref: Gmelin:261300 "Gmelin Registry Number" xref: Beilstein:956819 "Beilstein Registry Number" xref: KEGG COMPOUND:120-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C06594 "KEGG COMPOUND" xref: UM-BBD:c0465 "UM-BBD compID" is_a: CHEBI:27096 [Term] id: CHEBI:49916 name: 1,3,5-trichlorobenzene alt_id: CHEBI:49914 alt_id: CHEBI:30955 synonym: "1,3,5-TRICHLORO-BENZENE" RELATED [MSDchem:] synonym: "1,3,5-Trichlorbenzol" RELATED [ChEBI:] synonym: "1,3,5-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trichlorobenzene" RELATED [ChemIDplus:] synonym: "sym-trichlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" RELATED InChI [ChEBI:] xref: MSDchem:TCZ "MSDchem" xref: ChemIDplus:108-70-3 "CAS Registry Number" xref: NIST Chemistry WebBook:108-70-3 "CAS Registry Number" xref: Beilstein:1635233 "Beilstein Registry Number" xref: Gmelin:601358 "Gmelin Registry Number" is_a: CHEBI:27096 [Term] id: CHEBI:47136 name: pentachlorobenzene alt_id: CHEBI:47135 alt_id: CHEBI:36698 synonym: "1,2,3,4,5-PENTACHLOROBENZENE" RELATED [MSDchem:] synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "PCB" RELATED [ChemIDplus:] synonym: "Pentachlorbenzol" RELATED [ChEBI:] synonym: "QCB" RELATED [NIST Chemistry WebBook:] synonym: "pentachlorobenzene" EXACT [ChemIDplus:] synonym: "C6HCl5" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" RELATED InChI [ChEBI:] xref: MSDchem:5CL "MSDchem" xref: ChemIDplus:1911550 "Beilstein Registry Number" xref: Gmelin:51144 "Gmelin Registry Number" xref: ChemIDplus:608-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:608-93-5 "CAS Registry Number" is_a: CHEBI:23132 [Term] id: CHEBI:5692 name: hexachlorobenzene synonym: "1,2,3,4,5,6-hexachlorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "HCB" RELATED [ChemIDplus:] synonym: "Hexachlorbenzol" RELATED [ChemIDplus:] synonym: "Hexachlorobenzene" EXACT [KEGG COMPOUND:] synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "perchlorobenzene" RELATED [ChemIDplus:] synonym: "phenyl perchloryl" RELATED [NIST Chemistry WebBook:] synonym: "C6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] xref: ChemIDplus:118-74-1 "CAS Registry Number" xref: KEGG COMPOUND:118-74-1 "CAS Registry Number" xref: NIST Chemistry WebBook:118-74-1 "CAS Registry Number" xref: Beilstein:1912585 "Beilstein Registry Number" xref: Gmelin:27278 "Gmelin Registry Number" xref: KEGG COMPOUND:C11042 "KEGG COMPOUND" is_a: CHEBI:23132 [Term] id: CHEBI:35446 name: chlorobiphenyls is_a: CHEBI:22888 is_a: CHEBI:36686 [Term] id: CHEBI:34666 name: decachlorobiphenyl synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "Decachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "PCB 209" RELATED [ChemIDplus:] synonym: "decachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "perchlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "C12Cl10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" RELATED InChI [ChEBI:] xref: Gmelin:1481615 "Gmelin Registry Number" xref: ChemIDplus:2051-24-3 "CAS Registry Number" xref: KEGG COMPOUND:2051-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-24-3 "CAS Registry Number" xref: Beilstein:2065289 "Beilstein Registry Number" xref: KEGG COMPOUND:C14368 "KEGG COMPOUND" is_a: CHEBI:35446 [Term] id: CHEBI:36717 name: monochlorobiphenyl synonym: "chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorobiphenyl" RELATED [ChemIDplus:] synonym: "chlorodiphenyl" RELATED [ChemIDplus:] synonym: "diphenylchloride" RELATED [ChemIDplus:] synonym: "monochlorobiphenyl" EXACT [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27323-18-8 "CAS Registry Number" is_a: CHEBI:35446 [Term] id: CHEBI:36716 name: 3-chlorobiphenyl synonym: "3-Chlorbiphenyl" RELATED [ChEBI:] synonym: "3-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chlorobiphenyl" EXACT [ChemIDplus:] synonym: "3-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-monochloro-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "3-monochlorobiphenyl" RELATED [ChemIDplus:] synonym: "m-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc(c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H" RELATED InChI [ChEBI:] xref: Beilstein:1863135 "Beilstein Registry Number" xref: ChemIDplus:2051-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-61-8 "CAS Registry Number" is_a: CHEBI:36717 [Term] id: CHEBI:34269 name: 2-chlorobiphenyl synonym: "1-chloro-2-phenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "2-Chlorbiphenyl" RELATED [ChEBI:] synonym: "2-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2-Monochlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "2-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorodiphenyl" RELATED [ChemIDplus:] synonym: "o-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "o-chlorodiphenyl" RELATED [ChemIDplus:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H" RELATED InChI [ChEBI:] xref: Beilstein:1907934 "Beilstein Registry Number" xref: ChemIDplus:2051-60-7 "CAS Registry Number" xref: KEGG COMPOUND:2051-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-60-7 "CAS Registry Number" xref: Gmelin:407900 "Gmelin Registry Number" xref: KEGG COMPOUND:C14353 "KEGG COMPOUND" is_a: CHEBI:36717 [Term] id: CHEBI:27757 name: 4-chlorobiphenyl alt_id: CHEBI:1805 alt_id: CHEBI:20336 synonym: "4-Chlorbiphenyl" RELATED [ChEBI:] synonym: "4-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorobiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p-chlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "1-Chloro-4-phenyl benzene" RELATED [KEGG COMPOUND:] synonym: "4-Chlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "4-Monochloro-biphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H" RELATED InChI [ChEBI:] xref: Gmelin:131583 "Gmelin Registry Number" xref: ChemIDplus:2051-62-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2051-62-9 "CAS Registry Number" xref: Beilstein:774966 "Beilstein Registry Number" xref: KEGG COMPOUND:2051-62-9 "CAS Registry Number" xref: KEGG COMPOUND:C06584 "KEGG COMPOUND" xref: ChEBI:c0177 "UM-BBD compID" is_a: CHEBI:36717 [Term] id: CHEBI:28979 name: 4'-chlorobiphenyl-2,3-diol alt_id: CHEBI:19317 alt_id: CHEBI:883 synonym: "4'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydroxy-4'-chlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1O)-c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H" RELATED InChI [ChEBI:] xref: UM-BBD:119386-13-9 "CAS Registry Number" xref: Beilstein:8410406 "Beilstein Registry Number" xref: ChEBI:c0179 "UM-BBD compID" xref: KEGG COMPOUND:C06586 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16205 relationship: has_functional_parent CHEBI:27757 [Term] id: CHEBI:36718 name: dichlorobiphenyl synonym: "dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35446 [Term] id: CHEBI:34232 name: 2,4'-dichlorobiphenyl synonym: "1,1'-Biphenyl, 2,4'-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c2ccccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:34883-43-7 "CAS Registry Number" xref: KEGG COMPOUND:34883-43-7 "CAS Registry Number" xref: NIST Chemistry WebBook:34883-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C14246 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34246 name: 2,5-dichlorobiphenyl synonym: "1,1'-Biphenyl, 2,5-dichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:34883-39-1 "CAS Registry Number" xref: KEGG COMPOUND:34883-39-1 "CAS Registry Number" xref: NIST Chemistry WebBook:34883-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C14354 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34249 name: 2,6-dichlorobiphenyl synonym: "2,6-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,6-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(Cl)c1-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:33146-45-1 "CAS Registry Number" xref: KEGG COMPOUND:33146-45-1 "CAS Registry Number" xref: NIST Chemistry WebBook:33146-45-1 "CAS Registry Number" xref: KEGG COMPOUND:C14355 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34326 name: 3,5-dichlorobiphenyl synonym: "3,5-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "3,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)cc(c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:34883-41-5 "CAS Registry Number" xref: KEGG COMPOUND:34883-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:34883-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C14356 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:34364 name: 4,4'-dichlorobiphenyl synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-Dichlorobiphenyl" RELATED [ChemIDplus:] synonym: "p,p-DCBP" RELATED [NIST Chemistry WebBook:] synonym: "p,p-Dcbp" RELATED [ChEBI:] synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:2050-68-2 "CAS Registry Number" xref: KEGG COMPOUND:2050-68-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2050-68-2 "CAS Registry Number" xref: KEGG COMPOUND:C14248 "KEGG COMPOUND" is_a: CHEBI:36718 [Term] id: CHEBI:36719 name: trichlorobiphenyl synonym: "trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35446 [Term] id: CHEBI:34215 name: 2,3',5-trichlorobiphenyl synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3',5-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,3'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "3,2',5'-Trichlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c2cc(Cl)ccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:38444-81-4 "CAS Registry Number" xref: KEGG COMPOUND:38444-81-4 "CAS Registry Number" xref: NIST Chemistry WebBook:38444-81-4 "CAS Registry Number" xref: Beilstein:4415968 "Beilstein Registry Number" xref: KEGG COMPOUND:C14358 "KEGG COMPOUND" is_a: CHEBI:36719 [Term] id: CHEBI:34222 name: 2,3,4-trichlorobiphenyl synonym: "1,1'-Biphenyl, 2,3,4-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,4-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4-Trichlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "2,3,4-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:55702-46-0 "CAS Registry Number" xref: KEGG COMPOUND:55702-46-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55702-46-0 "CAS Registry Number" xref: KEGG COMPOUND:C14357 "KEGG COMPOUND" is_a: CHEBI:36719 [Term] id: CHEBI:34225 name: 2,3,6-trichlorobiphenyl synonym: "1,1'-Biphenyl, 2,3,6-trichloro-" RELATED [ChemIDplus:] synonym: "2,3,6-Trichlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,6-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H7Cl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:55702-45-9 "CAS Registry Number" xref: KEGG COMPOUND:55702-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C14359 "KEGG COMPOUND" is_a: CHEBI:36719 [Term] id: CHEBI:36720 name: tetrachlorobiphenyl synonym: "tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35446 [Term] id: CHEBI:34204 name: 2,2',4,4'-tetrachlorobiphenyl synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4'-Tetrachlorodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,2',4'-Tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(c(Cl)c1)-c2ccc(Cl)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2052543 "Beilstein Registry Number" xref: ChemIDplus:2437-79-8 "CAS Registry Number" xref: KEGG COMPOUND:2437-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2437-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C14247 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34205 name: 2,2',4,5-tetrachlorobiphenyl synonym: "2,2',4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',4,5-tetrachlorodiphenyl" RELATED [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(c(Cl)c1)-c2cc(Cl)ccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:6401616 "Beilstein Registry Number" xref: KEGG COMPOUND:70362-47-9 "CAS Registry Number" xref: KEGG COMPOUND:C14360 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34206 name: 2,2',5,5'-tetrachlorobiphenyl synonym: "2,2',5,5'-TCB" RELATED [KEGG COMPOUND:] synonym: "2,2',5,5'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3',5,6'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "2,5,2',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1)-c2cc(Cl)ccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2053828 "Beilstein Registry Number" xref: ChemIDplus:35693-99-3 "CAS Registry Number" xref: KEGG COMPOUND:35693-99-3 "CAS Registry Number" xref: NIST Chemistry WebBook:35693-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C14199 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:49809 name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl alt_id: CHEBI:32921 alt_id: CHEBI:49808 synonym: "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" RELATED [MSDchem:] synonym: "C14H10Cl4O4S2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c2cc(Cl)c(cc2Cl)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2228481 "Beilstein Registry Number" xref: ChemIDplus:66640-68-4 "CAS Registry Number" xref: MSDchem:PCB "MSDchem" relationship: has_functional_parent CHEBI:34206 [Term] id: CHEBI:34218 name: 2,3,4,4'-tetrachlorobiphenyl synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [ChemIDplus:] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,3,4,4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c2ccc(Cl)c(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:33025-41-1 "CAS Registry Number" xref: KEGG COMPOUND:33025-41-1 "CAS Registry Number" xref: NIST Chemistry WebBook:33025-41-1 "CAS Registry Number" xref: Beilstein:5016362 "Beilstein Registry Number" xref: KEGG COMPOUND:C14361 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34221 name: 2,3,4,5-tetrachlorobiphenyl synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "2,3,4,5-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:1971826 "Beilstein Registry Number" xref: ChemIDplus:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:33284-53-6 "CAS Registry Number" xref: NIST Chemistry WebBook:33284-53-6 "CAS Registry Number" xref: KEGG COMPOUND:C14362 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34224 name: 2,3,5,6-tetrachlorobiphenyl synonym: "1,1'-Biphenyl, 2,3,5,6-tetrachloro-" RELATED [ChemIDplus:] synonym: "2,3,5,6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,5,6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:33284-54-7 "CAS Registry Number" xref: KEGG COMPOUND:33284-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C14363 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:34233 name: 2,4,4',6-tetrachlorobiphenyl synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" RELATED [ChemIDplus:] synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,4'-tetrachlorobiphenyl" RELATED [ChEBI:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1)-c2c(Cl)cc(Cl)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:32598-12-2 "CAS Registry Number" xref: KEGG COMPOUND:32598-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C14364 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:1367 name: 3,3',4,4'-tetrachlorobiphenyl synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,4,3',4'-Tetrachlorobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c2ccc(Cl)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2051251 "Beilstein Registry Number" xref: ChemIDplus:32598-13-3 "CAS Registry Number" xref: KEGG COMPOUND:32598-13-3 "CAS Registry Number" xref: NIST Chemistry WebBook:32598-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C11057 "KEGG COMPOUND" is_a: CHEBI:36720 [Term] id: CHEBI:35445 name: 3,3',5,5'-tetrachlorobiphenyl synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" RELATED [NIST Chemistry WebBook:] synonym: "3,3',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus:] synonym: "3,3',5,5'-tetrachlorodiphenyl" RELATED [ChemIDplus:] synonym: "3,5,3',5'-tetrachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:] synonym: "Clc1cc(Cl)cc(c1)-c2cc(Cl)cc(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:1964690 "Beilstein Registry Number" xref: ChemIDplus:33284-52-5 "CAS Registry Number" xref: NIST Chemistry WebBook:33284-52-5 "CAS Registry Number" is_a: CHEBI:36720 [Term] id: CHEBI:35434 name: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol alt_id: CHEBI:34318 alt_id: CHEBI:32920 alt_id: CHEBI:47580 alt_id: CHEBI:49810 synonym: "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL" RELATED [MSDchem:] synonym: "C12H6Cl4O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(Cl)cc(cc1Cl)-c2cc(Cl)c(O)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13049-13-3 "CAS Registry Number" xref: KEGG COMPOUND:C14194 "KEGG COMPOUND" xref: ChemIDplus:13049-13-3 "CAS Registry Number" xref: Beilstein:1886240 "Beilstein Registry Number" xref: MSDchem:PCQ "MSDchem" relationship: has_functional_parent CHEBI:34367 relationship: has_functional_parent CHEBI:35445 [Term] id: CHEBI:36721 name: pentachlorobiphenyl synonym: "pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H5Cl5" RELATED FORMULA [ChEBI:] is_a: CHEBI:35446 [Term] id: CHEBI:34216 name: 2,3,3',4,5-pentachlorobiphenyl synonym: "2,3,3',4,5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,3',4,5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,5,3'-pentachlorobiphenyl" RELATED [ChEBI:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)-c2cc(Cl)c(Cl)c(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:4464227 "Beilstein Registry Number" xref: KEGG COMPOUND:70424-69-0 "CAS Registry Number" xref: KEGG COMPOUND:C14365 "KEGG COMPOUND" is_a: CHEBI:36721 [Term] id: CHEBI:34219 name: 2,3,4,5,6-pentachlorobiphenyl synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" RELATED [ChemIDplus:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [NIST Chemistry WebBook:] synonym: "2,3,4,5,6-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:18259-05-7 "CAS Registry Number" xref: KEGG COMPOUND:18259-05-7 "CAS Registry Number" xref: NIST Chemistry WebBook:18259-05-7 "CAS Registry Number" xref: Beilstein:2056539 "Beilstein Registry Number" xref: KEGG COMPOUND:C14366 "KEGG COMPOUND" is_a: CHEBI:36721 [Term] id: CHEBI:34317 name: 3,3',4,4',5-pentachlorobiphenyl synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,3',4',5'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" RELATED [ChemIDplus:] synonym: "3,4,5,3',4'-Pentachlorobiphenyl" RELATED [ChemIDplus:] synonym: "PCB 126" RELATED [KEGG COMPOUND:] synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(cc1Cl)-c2cc(Cl)c(Cl)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:57465-28-8 "CAS Registry Number" xref: KEGG COMPOUND:57465-28-8 "CAS Registry Number" xref: NIST Chemistry WebBook:57465-28-8 "CAS Registry Number" xref: KEGG COMPOUND:C14573 "KEGG COMPOUND" is_a: CHEBI:36721 [Term] id: CHEBI:36722 name: hexachlorobiphenyl synonym: "hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H4Cl6" RELATED FORMULA [ChEBI:] is_a: CHEBI:35446 [Term] id: CHEBI:34197 name: 2,2',3,3',5,5'-hexachlorobiphenyl synonym: "1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',3,3',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(Cl)c(c1)-c2cc(Cl)cc(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:2288106 "Beilstein Registry Number" xref: ChemIDplus:35694-04-3 "CAS Registry Number" xref: KEGG COMPOUND:35694-04-3 "CAS Registry Number" xref: NIST Chemistry WebBook:35694-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C14367 "KEGG COMPOUND" is_a: CHEBI:36722 [Term] id: CHEBI:34199 name: 2,2',3,3',6,6'-hexachlorobiphenyl synonym: "2,2',3,3',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',3,3',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6,2',3',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cl)c(c1Cl)-c2c(Cl)ccc(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:2294224 "Beilstein Registry Number" xref: ChemIDplus:38411-22-2 "CAS Registry Number" xref: KEGG COMPOUND:38411-22-2 "CAS Registry Number" xref: NIST Chemistry WebBook:38411-22-2 "CAS Registry Number" xref: KEGG COMPOUND:C14369 "KEGG COMPOUND" is_a: CHEBI:36722 [Term] id: CHEBI:34202 name: 2,2',4,4',5,5'-hexachlorobiphenyl synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" RELATED [NIST Chemistry WebBook:] synonym: "2,2',4,4',5,5'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5,2',4',5'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(cc1Cl)-c2cc(Cl)c(Cl)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:1990497 "Beilstein Registry Number" xref: ChemIDplus:35065-27-1 "CAS Registry Number" xref: KEGG COMPOUND:35065-27-1 "CAS Registry Number" xref: NIST Chemistry WebBook:35065-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C14201 "KEGG COMPOUND" is_a: CHEBI:36722 [Term] id: CHEBI:34203 name: 2,2',4,4',6,6'-hexachlorobiphenyl synonym: "2,2',4,4',6,6'-Hcb" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-Hexachlorobiphenyl" EXACT [KEGG COMPOUND:] synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" RELATED [ChemIDplus:] synonym: "2,2',4,4',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6,2',4',6'-Hexachlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c(c(Cl)c1)-c2c(Cl)cc(Cl)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:2058693 "Beilstein Registry Number" xref: ChemIDplus:33979-03-2 "CAS Registry Number" xref: KEGG COMPOUND:33979-03-2 "CAS Registry Number" xref: NIST Chemistry WebBook:33979-03-2 "CAS Registry Number" xref: KEGG COMPOUND:C14202 "KEGG COMPOUND" is_a: CHEBI:36722 [Term] id: CHEBI:39155 name: chlorocycloalkanes is_a: CHEBI:23115 [Term] id: CHEBI:39154 name: chlorocyclohexanes is_a: CHEBI:39155 relationship: has_parent_hydride CHEBI:29005 [Term] id: CHEBI:24536 name: hexachlorocyclohexane synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "BHC" RELATED [ChemIDplus:] synonym: "HCH" RELATED [ChemIDplus:] synonym: "Hexachlorcyclohexan" RELATED [ChEBI:] synonym: "Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "benzene hexachloride" RELATED [ChemIDplus:] synonym: "hexachlorocyclohexane" EXACT [ChemIDplus:] synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:1907331 "Beilstein Registry Number" xref: Gmelin:261134 "Gmelin Registry Number" xref: ChemIDplus:608-73-1 "CAS Registry Number" is_a: CHEBI:39154 [Term] id: CHEBI:28428 name: beta-hexachlorocyclohexane alt_id: CHEBI:22757 alt_id: CHEBI:3071 synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "beta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "beta-HCH" RELATED [NIST Chemistry WebBook:] synonym: "beta-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "beta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "beta-BHC" RELATED [KEGG COMPOUND:] synonym: "beta-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "beta-Lindane" RELATED [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI:] xref: ChemIDplus:1907338 "Beilstein Registry Number" xref: ChemIDplus:319-85-7 "CAS Registry Number" xref: NIST Chemistry WebBook:319-85-7 "CAS Registry Number" xref: UM-BBD:c0139 "UM-BBD compID" xref: KEGG COMPOUND:319-85-7 "CAS Registry Number" xref: KEGG COMPOUND:C06988 "KEGG COMPOUND" is_a: CHEBI:24536 [Term] id: CHEBI:32888 name: gamma-hexachlorocyclohexane alt_id: CHEBI:6473 alt_id: CHEBI:24184 alt_id: CHEBI:10567 synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "gamma-BHC" RELATED [NIST Chemistry WebBook:] synonym: "gamma-HCH" RELATED [NIST Chemistry WebBook:] synonym: "gamma-Hexachlorzyklohexan" RELATED [ChEBI:] synonym: "gamma-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "gamma-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "gamma-lindane" RELATED [NIST Chemistry WebBook:] synonym: "Kwell" RELATED [NIST Chemistry WebBook:] synonym: "Lindan" RELATED [ChEBI:] synonym: "gamma-HCH" RELATED [ChEBI:] synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Lindane" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG COMPOUND:] synonym: "Benzene hexachloride" RELATED [KEGG COMPOUND:] synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:] synonym: "C6H6Cl6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" RELATED InChI [ChEBI:] xref: Gmelin:2179629 "Gmelin Registry Number" xref: NIST Chemistry WebBook:55963-79-6 "CAS Registry Number" xref: Beilstein:1907337 "Beilstein Registry Number" xref: ChemIDplus:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:58-89-9 "CAS Registry Number" xref: NIST Chemistry WebBook:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C07075 "KEGG COMPOUND" xref: UM-BBD:c0141 "UM-BBD compID" xref: KEGG COMPOUND:58-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C06595 "KEGG COMPOUND" is_a: CHEBI:38999 is_a: CHEBI:23457 is_a: CHEBI:33288 is_a: CHEBI:33286 is_a: CHEBI:24127 is_a: CHEBI:33282 is_a: CHEBI:38706 is_a: CHEBI:24536 [Term] id: CHEBI:39095 name: delta-hexachlorocyclohexane synonym: "(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "delta-BHC" RELATED [NIST Chemistry WebBook:] synonym: "delta-benzene hexachloride" RELATED [ChemIDplus:] synonym: "delta-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "delta-lindane" RELATED [NIST Chemistry WebBook:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-" RELATED InChI [ChEBI:] xref: ChemIDplus:1907334 "Beilstein Registry Number" xref: ChemIDplus:319-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:319-86-8 "CAS Registry Number" is_a: CHEBI:24536 [Term] id: CHEBI:39096 name: alpha-hexachlorocyclohexane synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [ChEBI:] synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC:] synonym: "alpha-BHC" RELATED [ChemIDplus:] synonym: "alpha-HCH" RELATED [NIST Chemistry WebBook:] synonym: "alpha-benzene hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hexachlorane" RELATED [NIST Chemistry WebBook:] synonym: "alpha-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "alpha-lindane" RELATED [NIST Chemistry WebBook:] synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1907336 "Beilstein Registry Number" xref: ChemIDplus:319-84-6 "CAS Registry Number" xref: NIST Chemistry WebBook:319-84-6 "CAS Registry Number" xref: Gmelin:794031 "Gmelin Registry Number" is_a: CHEBI:24536 [Term] id: CHEBI:39156 name: monochlorocyclohexane synonym: "Chlorcyclohexan" RELATED [ChEBI:] synonym: "Chlorzyklohexan" RELATED [ChEBI:] synonym: "chlorocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexyl chloride" RELATED [ChemIDplus:] synonym: "monochlorocyclohexane" EXACT [NIST Chemistry WebBook:] synonym: "C6H11Cl" RELATED FORMULA [ChEBI:] synonym: "ClC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1900796 "Beilstein Registry Number" xref: Gmelin:49925 "Gmelin Registry Number" xref: ChemIDplus:542-18-7 "CAS Registry Number" xref: NIST Chemistry WebBook:542-18-7 "CAS Registry Number" is_a: CHEBI:39154 [Term] id: CHEBI:39482 name: chloroolefins is_a: CHEBI:23115 [Term] id: CHEBI:36387 name: chloroalkenes is_a: CHEBI:39482 [Term] id: CHEBI:23142 name: chloroethenes synonym: "chloroethylenes" RELATED [ChEBI:] is_a: CHEBI:36387 relationship: has_parent_hydride CHEBI:18153 [Term] id: CHEBI:18882 name: 1,2-dichloroethene synonym: "1,2-Dichloraethen" RELATED [ChEBI:] synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "acetylene dichloride" RELATED [NIST Chemistry WebBook:] synonym: "C2H2Cl2" RELATED FORMULA [ChEBI:] synonym: "[H]C(Cl)=C([H])Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:100732 "Gmelin Registry Number" xref: ChemIDplus:1719345 "Beilstein Registry Number" xref: ChemIDplus:540-59-0 "CAS Registry Number" xref: NIST Chemistry WebBook:540-59-0 "CAS Registry Number" is_a: CHEBI:23142 [Term] id: CHEBI:28805 name: cis-1,2-dichloroethene alt_id: CHEBI:10455 alt_id: CHEBI:18623 synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "cis-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "cis-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C/Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" RELATED InChI [ChEBI:] xref: Beilstein:1071208 "Beilstein Registry Number" xref: Gmelin:122694 "Gmelin Registry Number" xref: NIST Chemistry WebBook:156-59-2 "CAS Registry Number" xref: UM-BBD:c0357 "UM-BBD compID" xref: KEGG COMPOUND:156-59-2 "CAS Registry Number" xref: KEGG COMPOUND:C06792 "KEGG COMPOUND" xref: ChemIDplus:156-59-2 "CAS Registry Number" is_a: CHEBI:18882 [Term] id: CHEBI:29027 name: trans-1,2-dichloroethene alt_id: CHEBI:10701 alt_id: CHEBI:18808 synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-1,2-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-trans-dichloroethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-1,2-dichloroethylene" RELATED [ChemIDplus:] synonym: "trans-dichloroethylene" RELATED [ChemIDplus:] synonym: "trans-1,2-Dichloroethene" EXACT [KEGG COMPOUND:] synonym: "trans-Acetylene dichloride" RELATED [KEGG COMPOUND:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C\\Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" RELATED InChI [ChEBI:] xref: ChemIDplus:1420761 "Beilstein Registry Number" xref: ChemIDplus:156-60-5 "CAS Registry Number" xref: NIST Chemistry WebBook:156-60-5 "CAS Registry Number" xref: Gmelin:259701 "Gmelin Registry Number" xref: KEGG COMPOUND:540-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C06791 "KEGG COMPOUND" xref: UM-BBD:c0034 "UM-BBD compID" is_a: CHEBI:18882 [Term] id: CHEBI:17300 name: tetrachloroethene alt_id: CHEBI:15216 alt_id: CHEBI:9471 alt_id: CHEBI:26890 synonym: "1,1,2,2-tetrachloroethylene" RELATED [UM-BBD:] synonym: "PERC" RELATED [NIST Chemistry WebBook:] synonym: "PERK" RELATED [ChemIDplus:] synonym: "Tetrachloraethen" RELATED [ChEBI:] synonym: "ethylene tetrachloride" RELATED [ChemIDplus:] synonym: "perchloroethylene" RELATED [ChEBI:] synonym: "tetrachloroethylene" RELATED [ChEBI:] synonym: "tetrachlorethylene" RELATED [ChemIDplus:] synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroethylene" RELATED [ChemIDplus:] synonym: "tetrachloroethene" EXACT [IntEnz:] synonym: "PCE" RELATED [KEGG COMPOUND:] synonym: "Perchloroethylene" RELATED [KEGG COMPOUND:] synonym: "Tetrachloroethene" EXACT [KEGG COMPOUND:] synonym: "C2Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C(Cl)=C(/Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2Cl4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] xref: Gmelin:101142 "Gmelin Registry Number" xref: NIST Chemistry WebBook:127-18-4 "CAS Registry Number" xref: Beilstein:1304635 "Beilstein Registry Number" xref: ChemIDplus:1361721 "Beilstein Registry Number" xref: KEGG COMPOUND:127-18-4 "CAS Registry Number" xref: KEGG COMPOUND:C06789 "KEGG COMPOUND" xref: ChemIDplus:127-18-4 "CAS Registry Number" xref: UM-BBD:c0004 "UM-BBD compID" is_a: CHEBI:39226 is_a: CHEBI:23142 [Term] id: CHEBI:16602 name: trichloroethene alt_id: CHEBI:9686 alt_id: CHEBI:15257 alt_id: CHEBI:27099 synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1-dichloro-2-chloroethylene" RELATED [ChemIDplus:] synonym: "Narcogen" RELATED [NIST Chemistry WebBook:] synonym: "Trichloraethen" RELATED [ChEBI:] synonym: "Trichloraethylen" RELATED [ChEBI:] synonym: "acetylene trichloride" RELATED [UM-BBD:] synonym: "ethinyl trichloride" RELATED [UM-BBD:] synonym: "ethylene trichloride" RELATED [UM-BBD:] synonym: "trichlorethylene" RELATED [ChEBI:] synonym: "trichloraethylenum pro narcosi" RELATED [ChEBI:] synonym: "trichloroethylene" RELATED [ChEBI:] synonym: "trichloroethylenum" RELATED [ChemIDplus:] synonym: "triciene" RELATED [UM-BBD:] synonym: "TCE" RELATED [KEGG COMPOUND:] synonym: "Trichloroethene" EXACT [KEGG COMPOUND:] synonym: "Trichloroethylene" RELATED [KEGG COMPOUND:] synonym: "trichloroethene" EXACT [IntEnz:] synonym: "C2HCl3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl\\C=C(/Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HCl3/c3-1-2(4)5/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1736782 "Beilstein Registry Number" xref: Gmelin:184631 "Gmelin Registry Number" xref: ChemIDplus:79-01-6 "CAS Registry Number" xref: KEGG COMPOUND:79-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C06790 "KEGG COMPOUND" xref: NIST Chemistry WebBook:79-01-6 "CAS Registry Number" xref: UM-BBD:c0009 "UM-BBD compID" is_a: CHEBI:38870 is_a: CHEBI:23142 [Term] id: CHEBI:34031 name: 1,1-dichloroethene synonym: "1,1-Dichloroethylene" RELATED [KEGG COMPOUND:] synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Vinylidene chloride" RELATED [KEGG COMPOUND:] synonym: "vinylidene dichloride" RELATED [ChemIDplus:] synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC(Cl)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2Cl2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] xref: Gmelin:100784 "Gmelin Registry Number" xref: Beilstein:1733365 "Beilstein Registry Number" xref: ChemIDplus:75-35-4 "CAS Registry Number" xref: KEGG COMPOUND:75-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:75-35-4 "CAS Registry Number" xref: KEGG COMPOUND:C14039 "KEGG COMPOUND" is_a: CHEBI:23142 [Term] id: CHEBI:28509 name: chloroethene alt_id: CHEBI:27293 alt_id: CHEBI:9990 synonym: "VC" RELATED [UM-BBD:] synonym: "Vinylchlorid" RELATED [ChEBI:] synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylene monochloride" RELATED [ChemIDplus:] synonym: "monochloroethene" RELATED [ChemIDplus:] synonym: "monochloroethylene" RELATED [ChemIDplus:] synonym: "monovinyl chloride" RELATED [ChemIDplus:] synonym: "Chloroethylene" RELATED [KEGG COMPOUND:] synonym: "Vinyl chloride" RELATED [KEGG COMPOUND:] synonym: "C2H3Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3Cl/c1-2-3/h2H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:75-01-4 "CAS Registry Number" xref: NIST Chemistry WebBook:75-01-4 "CAS Registry Number" xref: UM-BBD:c0358 "UM-BBD compID" xref: KEGG COMPOUND:75-01-4 "CAS Registry Number" xref: KEGG COMPOUND:C06793 "KEGG COMPOUND" is_a: CHEBI:23142 [Term] id: CHEBI:39481 name: chloroprene synonym: "2-Chlor-1,3-butadien" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1,3-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorobutadiene" RELATED [ChemIDplus:] synonym: "chloroprene" EXACT [ChemIDplus:] synonym: "C4H5Cl" RELATED FORMULA [ChEBI:] synonym: "ClC(=C)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:126-99-8 "CAS Registry Number" xref: NIST Chemistry WebBook:126-99-8 "CAS Registry Number" xref: Gmelin:277888 "Gmelin Registry Number" xref: Beilstein:741875 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:39478 is_a: CHEBI:39482 [Term] id: CHEBI:24469 name: haloalkanes synonym: "alkyl halide" RELATED [ChEBI:] synonym: "alkyl halides" RELATED [ChEBI:] synonym: "haloalkane" RELATED [ChEBI:] is_a: CHEBI:24472 [Term] id: CHEBI:24067 name: fluoroalkanes synonym: "fluoroalkane" RELATED [ChEBI:] is_a: CHEBI:24469 is_a: CHEBI:37143 [Term] id: CHEBI:32905 name: hexafluoroethane synonym: "1,1,1,2,2,2-hexafluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "hexafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoroethane" RELATED [ChemIDplus:] synonym: "C2F6" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2F6/c3-1(4,5)2(6,7)8" RELATED InChI [ChEBI:] xref: ChemIDplus:1740328 "Beilstein Registry Number" xref: ChemIDplus:76-16-4 "CAS Registry Number" xref: NIST Chemistry WebBook:76-16-4 "CAS Registry Number" xref: Gmelin:82467 "Gmelin Registry Number" is_a: CHEBI:24067 is_a: CHEBI:38824 [Term] id: CHEBI:38810 name: bis(perfluorobutyl)ethene synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene" RELATED [ChemIDplus:] synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(perfluorobutyl)ethene" EXACT [ChemIDplus:] synonym: "F44E" RELATED [ChemIDplus:] synonym: "Therox" RELATED [ChemIDplus:] synonym: "bis(F-butyl)ethene" RELATED [ChemIDplus:] synonym: "bis-perfluorobutylethene" RELATED [ChemIDplus:] synonym: "bis-perfluorobutylethylene" RELATED [ChemIDplus:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:2026717 "Beilstein Registry Number" xref: ChemIDplus:84551-43-9 "CAS Registry Number" is_a: CHEBI:24067 is_a: CHEBI:38849 [Term] id: CHEBI:46753 name: (E)-bis(perfluorobutyl)ethene synonym: "(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H2F18" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=C(\\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+" RELATED InChI [ChEBI:] xref: Beilstein:4591242 "Beilstein Registry Number" is_a: CHEBI:38810 [Term] id: CHEBI:19044 name: 1-haloalkanes is_a: CHEBI:24469 [Term] id: CHEBI:5615 name: halothane synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" RELATED [NIST Chemistry WebBook:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "Fluothane" RELATED [NIST Chemistry WebBook:] synonym: "Halothane" EXACT [KEGG COMPOUND:] synonym: "Narcotane" RELATED [ChemIDplus:] synonym: "Phthorothanum" RELATED [ChemIDplus:] synonym: "Rhodialothan" RELATED [NIST Chemistry WebBook:] synonym: "bromochlorotrifluoroethane" RELATED [NIST Chemistry WebBook:] synonym: "C2HBrClF3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(Cl)(Br)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:151-67-7 "CAS Registry Number" xref: KEGG COMPOUND:151-67-7 "CAS Registry Number" xref: NIST Chemistry WebBook:151-67-7 "CAS Registry Number" xref: Beilstein:1736947 "Beilstein Registry Number" xref: Gmelin:793752 "Gmelin Registry Number" xref: KEGG COMPOUND:C07515 "KEGG COMPOUND" is_a: CHEBI:24469 is_a: CHEBI:38870 [Term] id: CHEBI:49646 name: (R)-halothane alt_id: CHEBI:49645 alt_id: CHEBI:32895 synonym: "2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE" RELATED [MSDchem:] synonym: "(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:HLT "MSDchem" xref: Beilstein:9997985 "Beilstein Registry Number" is_a: CHEBI:5615 relationship: is_enantiomer_of CHEBI:36065 [Term] id: CHEBI:36065 name: (S)-halothane synonym: "(2S)-2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)[C@@H](Cl)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:9999460 "Beilstein Registry Number" is_a: CHEBI:5615 relationship: is_enantiomer_of CHEBI:49646 [Term] id: CHEBI:37757 name: iodoalkanes synonym: "alkyl iodide" RELATED [ChEBI:] synonym: "alkyl iodides" RELATED [ChEBI:] synonym: "iodoalkane" RELATED [ChEBI:] is_a: CHEBI:24469 [Term] id: CHEBI:33248 name: hydrocarbyl groups def: "Univalent groups formed by removing a hydrogen atom from a hydrocarbon." [] synonym: "groupe hydrocarbyle" RELATED [IUPAC:] synonym: "hydrocarbyl group" RELATED [IUPAC:] synonym: "hydrocarbyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:24632 [Term] id: CHEBI:33338 name: aryl groups def: "Groups derived from arenes by removal of a hydrogen atom from a ring carbon atom." [] synonym: "aryl group" RELATED [IUPAC:] synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe aryle" RELATED [IUPAC:] is_a: CHEBI:33248 relationship: is_part_of CHEBI:33555 relationship: is_substituent_group_from CHEBI:33658 [Term] id: CHEBI:30396 name: phenyl group synonym: "-C6H5" RELATED [ChEBI:] synonym: "C6H5-" RELATED [IUPAC:] synonym: "Ph" RELATED [IUPAC:] synonym: "benzenido" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33338 [Term] id: CHEBI:35447 name: biphenyl-4-yl group synonym: "1,1'-biphenyl-4-yl" RELATED [ChEBI:] synonym: "[1,1'-biphenyl]-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-4-yl" RELATED [ChEBI:] synonym: "phenylphenyl" RELATED [IUPAC:] synonym: "C12H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17097 is_a: CHEBI:33338 [Term] id: CHEBI:33441 name: cycloalkyl groups def: "Univalent groups derived from cycloalkanes by removal of a hydrogen atom from a ring carbon atom." [] synonym: "cycloalkyl group" RELATED [IUPAC:] synonym: "cycloalkyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe cycloalkyle" RELATED [IUPAC:] is_a: CHEBI:33248 relationship: is_substituent_group_from CHEBI:23453 [Term] id: CHEBI:30376 name: cyclobutyl group synonym: "cyclobutanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 [Term] id: CHEBI:30364 name: cyclopropyl group synonym: "cyclopropanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:33441 relationship: is_substituent_group_from CHEBI:30365 [Term] id: CHEBI:37614 name: alkenyl groups def: "Monovalent groups -CnH2n-1 formed from alkenes by removal of one hydrogen atoms from any carbon atom." [] synonym: "alkenyl group" RELATED [ChEBI:] relationship: is_substituent_group_from CHEBI:32878 is_a: CHEBI:33248 [Term] id: CHEBI:25670 name: oleyl group synonym: "(9Z)-octadec-9-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "Z-octadec-9-enyl group" RELATED [ChEBI:] synonym: "C18H35" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37604 is_a: CHEBI:37614 [Term] id: CHEBI:30361 name: allyl group synonym: "-CH2-CH=CH2" RELATED [ChEBI:] synonym: "CH2=CH-CH2-" RELATED [IUPAC:] synonym: "allyl" EXACT IUPAC_NAME [IUPAC:] synonym: "prop-2-en-1-ido" EXACT IUPAC_NAME [IUPAC:] synonym: "prop-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16052 is_a: CHEBI:37614 [Term] id: CHEBI:30354 name: isopropenyl group synonym: "1-methylethen-1-yl" RELATED [IUPAC:] synonym: "-C(CH3)=CH2" RELATED [ChEBI:] synonym: "CH2=C(CH3)-" RELATED [IUPAC:] synonym: "isopropenyl" RELATED [IUPAC:] synonym: "prop-1-en-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:37614 relationship: is_substituent_group_from CHEBI:16052 [Term] id: CHEBI:37603 name: vinyl group synonym: "CH2=CH-" RELATED [IUPAC:] synonym: "ethenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "vinyl" RELATED [IUPAC:] synonym: "C2H3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33477 is_a: CHEBI:37614 relationship: is_substituent_group_from CHEBI:18153 [Term] id: CHEBI:26126 name: phytyl group synonym: "(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-(7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl group" RELATED [ChEBI:] synonym: "C20H39" RELATED FORMULA [ChEBI:] is_a: CHEBI:37614 [Term] id: CHEBI:26249 name: prenyl groups is_a: CHEBI:33248 [Term] id: CHEBI:26201 name: polyprenyl groups is_a: CHEBI:26249 [Term] id: CHEBI:24017 name: farnesyl group synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "farnesyl" RELATED [ChEBI:] synonym: "C15H25" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:24224 name: geranyl group synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-yl group" RELATED [ChEBI:] synonym: "C10H17" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:24231 name: geranylgeranyl group synonym: "(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl group" RELATED [ChEBI:] synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33" RELATED FORMULA [ChEBI:] is_a: CHEBI:26201 [Term] id: CHEBI:26541 name: retinyl group synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "retinyl" RELATED [ChEBI:] synonym: "C20H29" RELATED FORMULA [ChEBI:] is_a: CHEBI:26249 [Term] id: CHEBI:48078 name: adamantan-2-yl group synonym: "2-adamantyl" RELATED [IUPAC:] synonym: "adamantan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:40519 is_a: CHEBI:33248 [Term] id: CHEBI:48886 name: cycloalkenyl groups is_a: CHEBI:33248 [Term] id: CHEBI:33473 name: hydrocarbylidene groups def: "Divalent groups, R2C=, formed by removing two hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a double bond." [] synonym: "R2C=" RELATED [IUPAC:] synonym: "groupe hydrocarbylidene" RELATED [IUPAC:] synonym: "hydrocarbylidene group" RELATED [IUPAC:] synonym: "hydrocarbylidene groups" EXACT IUPAC_NAME [IUPAC:] relationship: is_substituent_group_from CHEBI:24632 is_a: CHEBI:33247 [Term] id: CHEBI:33333 name: alkylidene groups def: "The divalent groups formed from alkanes by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] synonym: "alkylidene group" RELATED [IUPAC:] synonym: "alkylidene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe alkylidene" RELATED [IUPAC:] is_a: CHEBI:33473 [Term] id: CHEBI:29858 name: isopropylidene group synonym: "(CH3)2C=" RELATED [IUPAC:] synonym: "=C(CH3)2" RELATED [ChEBI:] synonym: "=CMe2" RELATED [ChEBI:] synonym: "isopropylidene" RELATED [IUPAC:] synonym: "propan-2-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33333 [Term] id: CHEBI:29856 name: allenylidene group synonym: "=C=C=CH2" RELATED [IUPAC:] synonym: "allenylidene" RELATED [IUPAC:] synonym: "propa-1,2-dienylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33473 relationship: is_substituent_group_from CHEBI:37601 [Term] id: CHEBI:22321 name: alkenylidene groups def: "Divalent groups =CnH2n-2 formed from alkenes by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond." [] is_a: CHEBI:33247 is_a: CHEBI:33473 [Term] id: CHEBI:29854 name: ethenylidene group synonym: "=C=CH2" RELATED [IUPAC:] synonym: "CH2=C=" RELATED [IUPAC:] synonym: "ethenylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylidene" RELATED [IUPAC:] synonym: "C2H2" RELATED FORMULA [ChEBI:] is_a: CHEBI:22321 relationship: is_substituent_group_from CHEBI:18153 [Term] id: CHEBI:48553 name: allylidene group alt_id: CHEBI:29855 alt_id: CHEBI:48084 synonym: "=CH-CH=CH2" RELATED [IUPAC:] synonym: "CH2=CH-CH=" RELATED [IUPAC:] synonym: "allylidene" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "prop-2-enylidene" RELATED [IUPAC:] synonym: "C3H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:22321 relationship: is_substituent_group_from CHEBI:16052 [Term] id: CHEBI:33641 name: olefins def: "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes." [] synonym: "olefin" EXACT IUPAC_NAME [IUPAC:] synonym: "olefins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 [Term] id: CHEBI:33642 name: cyclic olefins def: "The inclusive terms for any cyclic hydrocarbons having any number of double bonds." [] synonym: "cyclic olefin" RELATED [IUPAC:] synonym: "cyclic olefins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33641 is_a: CHEBI:33654 [Term] id: CHEBI:35714 name: polycyclic olefins is_a: CHEBI:33666 is_a: CHEBI:33642 [Term] id: CHEBI:38694 name: bicyclo[3.2.0]hepta-2,6-diene synonym: "Bicyclo(3.2.0)hepta-2,6-diene" RELATED [ChemIDplus:] synonym: "bicyclo[3.2.0]hepta-2,6-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2C=CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:2037021 "Beilstein Registry Number" xref: ChemIDplus:2422-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2422-86-8 "CAS Registry Number" is_a: CHEBI:35714 is_a: CHEBI:35428 [Term] id: CHEBI:36403 name: monocyclic olefins def: "Monocyclic hydrocarbons having any number of double bonds." [] synonym: "monocyclic olefin" RELATED [ChEBI:] is_a: CHEBI:33642 [Term] id: CHEBI:33643 name: cycloalkenes def: "Unsaturated monocyclic hydrocarbons having one endocyclic double bond." [] synonym: "cycloalkene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 is_a: CHEBI:36403 [Term] id: CHEBI:36404 name: cyclohexene synonym: "1,2,3,4-tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexene" RELATED [NIST Chemistry WebBook:] synonym: "3,4,5,6-tetrahydrobenzene" RELATED [ChemIDplus:] synonym: "Zyklohexen" RELATED [ChEBI:] synonym: "benzene tetrahydride" RELATED [NIST Chemistry WebBook:] synonym: "benzenetetrahydride" RELATED [ChemIDplus:] synonym: "cyclohex-1-ene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H10" RELATED FORMULA [ChEBI:] synonym: "C1CCC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:110-83-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-83-8 "CAS Registry Number" xref: Gmelin:1659 "Gmelin Registry Number" xref: Beilstein:906737 "Beilstein Registry Number" is_a: CHEBI:33643 [Term] id: CHEBI:49155 name: cyclopentene synonym: "1-Cyclopentene" RELATED [NIST Chemistry WebBook:] synonym: "cyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8" RELATED FORMULA [ChemIDplus:] synonym: "C1CC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:142-29-0 "CAS Registry Number" xref: NIST Chemistry WebBook:142-29-0 "CAS Registry Number" xref: Beilstein:635707 "Beilstein Registry Number" is_a: CHEBI:33643 [Term] id: CHEBI:49154 name: 1,5,5-trimethylcyclopentene synonym: "1,1,2-Trimethylcyclopenta-2-ene" RELATED [ChemIDplus:] synonym: "1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H14" RELATED FORMULA [ChEBI:] synonym: "CC1=CCCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:2425375 "Beilstein Registry Number" xref: ChemIDplus:62184-83-2 "CAS Registry Number" relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48695 name: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene synonym: "1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten" RELATED [Patent:] synonym: "4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C(=C)C=C)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" relationship: has_parent_hydride CHEBI:39478 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:48694 name: 6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene synonym: "6-(2,2,3-trimethyl-cyclopent-3-enyl)-1-oxa-spiro[2.5]oct-5-en" RELATED [Patent:] synonym: "6-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-oxaspiro[2.5]oct-5-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H22O" RELATED FORMULA [ChEBI:] synonym: "CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3" RELATED InChI [ChEBI:] xref: Patent:EP1849759 "Patent" is_a: CHEBI:37948 relationship: has_parent_hydride CHEBI:49155 [Term] id: CHEBI:36401 name: cycloalkadienes def: "Unsaturated monocyclic hydrocarbons having two endocyclic double bonds." [] synonym: "cycloalkadiene" RELATED [IUPAC:] synonym: "cycloalkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 [Term] id: CHEBI:30664 name: cyclopentadiene synonym: "1,3-cyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "HCp" RELATED [IUPAC:] synonym: "cyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadiene" EXACT [ChemIDplus:] synonym: "pentole" RELATED [ChemIDplus:] synonym: "pyropentylene" RELATED [NIST Chemistry WebBook:] synonym: "C5H6" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] xref: Gmelin:1311 "Gmelin Registry Number" xref: Beilstein:471171 "Beilstein Registry Number" xref: ChemIDplus:542-92-7 "CAS Registry Number" xref: NIST Chemistry WebBook:542-92-7 "CAS Registry Number" is_a: CHEBI:36401 [Term] id: CHEBI:30663 name: cyclopentadienyl group synonym: "C5H5-" RELATED [IUPAC:] synonym: "Cp" RELATED [IUPAC:] synonym: "cyclopentadienido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadienyl" RELATED [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30664 [Term] id: CHEBI:36763 name: eta(5)-cyclopentadienyl group synonym: "eta(5)-C5H5" RELATED [IUPAC:] synonym: "eta(5)-Cp" RELATED [ChEBI:] synonym: "eta(5)-cyclopentadienido" EXACT IUPAC_NAME [IUPAC:] synonym: "eta(5)-cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:30663 [Term] id: CHEBI:36764 name: eta(1)-cyclopentadienyl group synonym: "eta(1)-cyclopentadienyl" RELATED [IUPAC:] synonym: "cyclopenta-2,4-dien-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopenta-2,4-dien-1-yl-kappaC(1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] is_a: CHEBI:30663 [Term] id: CHEBI:36767 name: cyclopentadienide synonym: "(C5H5)(-)" RELATED [IUPAC:] synonym: "Cp(-)" RELATED [ChEBI:] synonym: "cyclopenta-2,4-dienide" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadienide" EXACT [IUPAC:] synonym: "cyclopentadienide anion" RELATED [NIST Chemistry WebBook:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "c1cc[cH-]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12127-83-2 "CAS Registry Number" xref: Beilstein:3587332 "Beilstein Registry Number" xref: Gmelin:81759 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30664 is_a: CHEBI:33847 [Term] id: CHEBI:36769 name: cyclopentadienyl synonym: "cyclopenta-2,4-dien-1-yl" RELATED [IUPAC:] synonym: "cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentadienyl radical" RELATED [NIST Chemistry WebBook:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "[CH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:2070324 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2143-53-5 "CAS Registry Number" xref: Gmelin:323080 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30664 [Term] id: CHEBI:36771 name: cyclopentadienylium synonym: "cyclopenta-2,4-dienylium" RELATED [IUPAC:] synonym: "cyclopentadienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5" RELATED FORMULA [ChEBI:] synonym: "[CH+]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1149693 "Gmelin Registry Number" xref: Beilstein:4124841 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:30664 [Term] id: CHEBI:37613 name: cyclohexadiene synonym: "cyclohexadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrobenzene" RELATED [ChEBI:] synonym: "C6H8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29797-09-9 "CAS Registry Number" is_a: CHEBI:36401 [Term] id: CHEBI:37612 name: cyclohexa-1,2-diene synonym: "1,2-cyclohexadiene" RELATED [ChEBI:] synonym: "cyclohexa-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1CC=C=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2" RELATED InChI [ChEBI:] xref: Beilstein:2408460 "Beilstein Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:37610 name: cyclohexa-1,3-diene synonym: "1,2-dihydrobenzene" RELATED [ChEBI:] synonym: "1,3-cyclohexadiene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" RELATED InChI [ChEBI:] xref: Gmelin:1657 "Gmelin Registry Number" xref: Beilstein:506024 "Beilstein Registry Number" xref: ChemIDplus:592-57-4 "CAS Registry Number" xref: NIST Chemistry WebBook:592-57-4 "CAS Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:37611 name: cyclohexa-1,4-diene synonym: "1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1,4-dihydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" RELATED InChI [ChEBI:] xref: Gmelin:1656 "Gmelin Registry Number" xref: Beilstein:1900733 "Beilstein Registry Number" xref: ChemIDplus:628-41-1 "CAS Registry Number" xref: NIST Chemistry WebBook:628-41-1 "CAS Registry Number" is_a: CHEBI:37613 [Term] id: CHEBI:513 name: 1,3,4,6-tetrachlorocyclohexa-1,4-diene synonym: "1,3,4,6-Tetrachloro-1,4-cyclohexadiene" RELATED [KEGG COMPOUND:] synonym: "1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4Cl4" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=C(Cl)C(Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06597 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37611 is_a: CHEBI:36683 [Term] id: CHEBI:18904 name: (3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene synonym: "(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene" RELATED [UM-BBD:] synonym: "C6H4Cl4" RELATED FORMULA [ChEBI:] synonym: "Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1" RELATED InChI [ChEBI:] xref: UM-BBD:c0522 "UM-BBD compID" is_a: CHEBI:513 [Term] id: CHEBI:36402 name: cycloalkatrienes def: "Unsaturated monocyclic hydrocarbons having three endocyclic double bonds." [] synonym: "cycloalkatriene" RELATED [IUPAC:] synonym: "cycloalkatrienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36403 [Term] id: CHEBI:37891 name: cycloocta-1,3,5-triene synonym: "1,3,5-Cyclooctatriene" RELATED [ChemIDplus:] synonym: "cycloocta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10" RELATED FORMULA [ChEBI:] synonym: "C1CC=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-" RELATED InChI [ChEBI:] xref: ChemIDplus:1871-52-9 "CAS Registry Number" is_a: CHEBI:36402 [Term] id: CHEBI:37892 name: cycloocta-1,3,6-triene synonym: "1,3,6-Cyclooctatriene" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1C=CCC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-" RELATED InChI [ChEBI:] xref: ChemIDplus:3725-30-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3725-30-2 "CAS Registry Number" is_a: CHEBI:36402 [Term] id: CHEBI:33645 name: acyclic olefins def: "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond." [] is_a: CHEBI:33641 [Term] id: CHEBI:32878 name: alkenes alt_id: CHEBI:22320 alt_id: CHEBI:2581 def: "Acyclic branched or unbranched hydrocarbons having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc." [] synonym: "olefin" RELATED [ChEBI:] synonym: "Alkene" RELATED [KEGG COMPOUND:] synonym: "C2H2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C01372 "KEGG COMPOUND" is_a: CHEBI:33645 [Term] id: CHEBI:18153 name: ethene alt_id: CHEBI:4899 alt_id: CHEBI:14230 alt_id: CHEBI:24000 synonym: "Aethen" RELATED [ChEBI:] synonym: "Aethylen" RELATED [ChEBI:] synonym: "CH2=CH2" RELATED [IUPAC:] synonym: "H2C=CH2" RELATED [ChEBI:] synonym: "ethene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylene" RELATED [KEGG COMPOUND:] synonym: "ethylene" RELATED [IntEnz:] synonym: "C2H4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1730731 "Beilstein Registry Number" xref: Gmelin:214 "Gmelin Registry Number" xref: ChemIDplus:74-85-1 "CAS Registry Number" xref: NIST Chemistry WebBook:74-85-1 "CAS Registry Number" xref: KEGG COMPOUND:74-85-1 "CAS Registry Number" xref: KEGG COMPOUND:C06547 "KEGG COMPOUND" xref: UM-BBD:c0359 "UM-BBD compID" is_a: CHEBI:32878 is_a: CHEBI:26158 [Term] id: CHEBI:46880 name: ethene-1,2-diyl group synonym: "-CH=CH-" RELATED [IUPAC:] synonym: "ethene-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylene" RELATED [ChEBI:] synonym: "C2H2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:18153 [Term] id: CHEBI:16052 name: propene alt_id: CHEBI:14906 alt_id: CHEBI:8486 alt_id: CHEBI:26309 synonym: "1-propene" RELATED [NIST Chemistry WebBook:] synonym: "1-propylene" RELATED [NIST Chemistry WebBook:] synonym: "CH2=CH-CH3" RELATED [IUPAC:] synonym: "methylethene" RELATED [NIST Chemistry WebBook:] synonym: "methylethylene" RELATED [NIST Chemistry WebBook:] synonym: "prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "propylene" RELATED [NIST Chemistry WebBook:] synonym: "propene" EXACT [IntEnz:] synonym: "Propene" EXACT [KEGG COMPOUND:] synonym: "C3H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:115-07-1 "CAS Registry Number" xref: Beilstein:1696878 "Beilstein Registry Number" xref: Gmelin:852 "Gmelin Registry Number" xref: KEGG COMPOUND:C11505 "KEGG COMPOUND" xref: ChemIDplus:115-07-1 "CAS Registry Number" xref: UM-BBD:c0067 "UM-BBD compID" is_a: CHEBI:32878 is_a: CHEBI:35703 [Term] id: CHEBI:37606 name: octadecene synonym: "octadecene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:37605 name: octadec-9-ene synonym: "octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:8330440 "Beilstein Registry Number" is_a: CHEBI:37606 [Term] id: CHEBI:37604 name: cis-octadec-9-ene synonym: "(9Z)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "cis-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-" RELATED InChI [ChEBI:] xref: Beilstein:1721559 "Beilstein Registry Number" xref: NIST Chemistry WebBook:1779-13-1 "CAS Registry Number" is_a: CHEBI:37605 [Term] id: CHEBI:37607 name: trans-octadec-9-ene synonym: "(9E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "trans-9-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+" RELATED InChI [ChEBI:] xref: Beilstein:1721558 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-25-9 "CAS Registry Number" is_a: CHEBI:37605 [Term] id: CHEBI:30824 name: octadec-1-ene synonym: "1-octadecene" RELATED [ChemIDplus:] synonym: "alpha-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octadecylene" RELATED [NIST Chemistry WebBook:] synonym: "octadec-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecene-1" RELATED [NIST Chemistry WebBook:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-88-9 "CAS Registry Number" xref: NIST Chemistry WebBook:112-88-9 "CAS Registry Number" xref: Beilstein:1761067 "Beilstein Registry Number" xref: Gmelin:263388 "Gmelin Registry Number" is_a: CHEBI:37606 [Term] id: CHEBI:46696 name: octadec-7-ene synonym: "octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H36" RELATED FORMULA [ChEBI:] is_a: CHEBI:37606 [Term] id: CHEBI:39044 name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "F6H10E" RELATED [ChEBI:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:38828 is_a: CHEBI:46695 relationship: has_parent_hydride CHEBI:46696 [Term] id: CHEBI:46693 name: (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene synonym: "(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+" RELATED InChI [ChEBI:] xref: Beilstein:5310296 "Beilstein Registry Number" is_a: CHEBI:39044 relationship: has_parent_hydride CHEBI:46697 [Term] id: CHEBI:46694 name: (Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene synonym: "(7Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H23F13" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-" RELATED InChI [ChEBI:] xref: Beilstein:4825527 "Beilstein Registry Number" is_a: CHEBI:39044 relationship: has_parent_hydride CHEBI:46698 [Term] id: CHEBI:46697 name: trans-octadec-7-ene synonym: "(7E)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-octadec-7-ene" RELATED [ChEBI:] synonym: "trans-7-octadecene" RELATED [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+" RELATED InChI [ChEBI:] xref: Beilstein:1722660 "Beilstein Registry Number" xref: Beilstein:1758522 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-23-7 "CAS Registry Number" is_a: CHEBI:46696 [Term] id: CHEBI:46698 name: cis-octadec-7-ene synonym: "(7Z)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-7-octadecene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-octadec-7-ene" RELATED [ChEBI:] synonym: "cis-7-octadecene" RELATED [ChEBI:] synonym: "C18H36" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-" RELATED InChI [ChEBI:] xref: Beilstein:1722659 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7206-35-1 "CAS Registry Number" is_a: CHEBI:46696 [Term] id: CHEBI:46709 name: octene synonym: "Okten" RELATED [ChEBI:] synonym: "octene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:46708 name: oct-1-ene synonym: "1-C8H16" RELATED [NIST Chemistry WebBook:] synonym: "1-caprylene" RELATED [ChemIDplus:] synonym: "1-octene" RELATED [ChemIDplus:] synonym: "n-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-octylene" RELATED [NIST Chemistry WebBook:] synonym: "caprylene" RELATED [ChemIDplus:] synonym: "oct-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16" RELATED FORMULA [ChEBI:] synonym: "CCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:111-66-0 "CAS Registry Number" xref: NIST Chemistry WebBook:111-66-0 "CAS Registry Number" xref: Beilstein:1734497 "Beilstein Registry Number" xref: Gmelin:2825 "Gmelin Registry Number" is_a: CHEBI:46709 [Term] id: CHEBI:34118 name: oct-1-en-3-ol synonym: "1-Octen-3-ol" RELATED [KEGG COMPOUND:] synonym: "1-vinylhexanol" RELATED [ChemIDplus:] synonym: "3-hydroxy-1-octene" RELATED [NIST Chemistry WebBook:] synonym: "mushroom alcohol" RELATED [NIST Chemistry WebBook:] synonym: "oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "octene-1-ol-3" RELATED [NIST Chemistry WebBook:] synonym: "vinyl amyl carbinol" RELATED [NIST Chemistry WebBook:] synonym: "vinyl hexanol" RELATED [NIST Chemistry WebBook:] synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1720733 "Beilstein Registry Number" xref: Beilstein:1744110 "Beilstein Registry Number" xref: ChemIDplus:3391-86-4 "CAS Registry Number" xref: KEGG COMPOUND:3391-86-4 "CAS Registry Number" xref: NIST Chemistry WebBook:3391-86-4 "CAS Registry Number" xref: Gmelin:648361 "Gmelin Registry Number" xref: KEGG COMPOUND:C14272 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:46708 [Term] id: CHEBI:39932 name: (R)-oct-1-en-3-ol synonym: "(3R)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-OCTEN-3-OL" RELATED [MSDchem:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720732 "Beilstein Registry Number" xref: MSDchem:3OL "MSDchem" xref: Beilstein:4654096 "Beilstein Registry Number" is_a: CHEBI:34118 relationship: is_enantiomer_of CHEBI:46735 [Term] id: CHEBI:46735 name: (S)-oct-1-en-3-ol synonym: "(3S)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChEBI:] synonym: "CCCCC[C@H](O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1720731 "Beilstein Registry Number" is_a: CHEBI:34118 relationship: is_enantiomer_of CHEBI:39932 [Term] id: CHEBI:48361 name: butene synonym: "Buten" RELATED [ChEBI:] synonym: "Butylen" RELATED [ChEBI:] synonym: "butene" EXACT [ChEBI:] synonym: "butene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:32878 [Term] id: CHEBI:48362 name: but-1-ene synonym: "1-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "1-butene" RELATED [ChemIDplus:] synonym: "1-butylene" RELATED [ChemIDplus:] synonym: "alpha-butene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-butylene" RELATED [NIST Chemistry WebBook:] synonym: "but-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "butene-1" RELATED [NIST Chemistry WebBook:] synonym: "ethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "CCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106-98-9 "CAS Registry Number" xref: NIST Chemistry WebBook:106-98-9 "CAS Registry Number" xref: Beilstein:1098262 "Beilstein Registry Number" xref: Gmelin:25205 "Gmelin Registry Number" is_a: CHEBI:48361 [Term] id: CHEBI:48363 name: but-2-ene synonym: "2-Buten" RELATED [ChEBI:] synonym: "2-butene" RELATED [ChemIDplus:] synonym: "beta-butene" RELATED [NIST Chemistry WebBook:] synonym: "beta-butylene" RELATED [NIST Chemistry WebBook:] synonym: "CH3CH=CHCH3" RELATED [NIST Chemistry WebBook:] synonym: "but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "butene-2" RELATED [ChemIDplus:] synonym: "butylene-2" RELATED [ChemIDplus:] synonym: "pseudobutylene" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C([H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:107-01-7 "CAS Registry Number" xref: NIST Chemistry WebBook:107-01-7 "CAS Registry Number" xref: Beilstein:1718755 "Beilstein Registry Number" xref: Gmelin:25196 "Gmelin Registry Number" is_a: CHEBI:48361 [Term] id: CHEBI:48365 name: trans-but-2-ene synonym: "(2E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(2E)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "(E)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(E)-but-2-ene" RELATED [ChemIDplus:] synonym: "2-trans-butene" RELATED [ChemIDplus:] synonym: "beta-trans-butylene" RELATED [ChemIDplus:] synonym: "trans-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "trans-2-butene" RELATED [ChemIDplus:] synonym: "trans-But-2-en" RELATED [ChEBI:] synonym: "trans-butene" RELATED [NIST Chemistry WebBook:] synonym: "low-boiling butene-2" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(\\[H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" RELATED InChI [ChEBI:] xref: Gmelin:1141 "Gmelin Registry Number" xref: Beilstein:1718756 "Beilstein Registry Number" xref: ChemIDplus:624-64-6 "CAS Registry Number" xref: NIST Chemistry WebBook:624-64-6 "CAS Registry Number" is_a: CHEBI:48363 [Term] id: CHEBI:48366 name: cis-but-2-ene synonym: "(2Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(2Z)-but-2-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-C4H8" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-2-butene" RELATED [NIST Chemistry WebBook:] synonym: "(Z)-but-2-ene" RELATED [ChemIDplus:] synonym: "beta-cis-butylene" RELATED [ChemIDplus:] synonym: "cis-1,2-dimethylethylene" RELATED [NIST Chemistry WebBook:] synonym: "cis-2-butene" RELATED [ChemIDplus:] synonym: "cis-But-2-en" RELATED [ChEBI:] synonym: "cis-butene" RELATED [NIST Chemistry WebBook:] synonym: "cis-butylene" RELATED [NIST Chemistry WebBook:] synonym: "high-boiling butene-2" RELATED [ChemIDplus:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C(/[H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" RELATED InChI [ChEBI:] xref: Gmelin:1140 "Gmelin Registry Number" xref: Beilstein:1361341 "Beilstein Registry Number" xref: ChemIDplus:590-18-1 "CAS Registry Number" xref: NIST Chemistry WebBook:590-18-1 "CAS Registry Number" is_a: CHEBI:48363 [Term] id: CHEBI:24579 name: hexene is_a: CHEBI:32878 [Term] id: CHEBI:33646 name: alkadienes def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon double bonds." [] synonym: "alkadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33645 [Term] id: CHEBI:39479 name: butadiene synonym: "Butadien" RELATED [ChEBI:] synonym: "butadiene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33646 [Term] id: CHEBI:39478 name: buta-1,3-diene synonym: "1,3-Butadien" RELATED [ChEBI:] synonym: "1,3-butadiene" RELATED [ChemIDplus:] synonym: "alpha,gamma-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "Buta-1,3-dien" RELATED [ChEBI:] synonym: "CH2=CH-CH=CH2" RELATED [IUPAC:] synonym: "bivinyl" RELATED [ChemIDplus:] synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "divinyl" RELATED [NIST Chemistry WebBook:] synonym: "vinylethylene" RELATED [ChemIDplus:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "C=CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:106-99-0 "CAS Registry Number" xref: NIST Chemistry WebBook:106-99-0 "CAS Registry Number" xref: Gmelin:25198 "Gmelin Registry Number" xref: Beilstein:605258 "Beilstein Registry Number" is_a: CHEBI:39479 [Term] id: CHEBI:39480 name: buta-1,2-diene synonym: "1,2-Butadien" RELATED [ChEBI:] synonym: "1,2-butadiene" RELATED [NIST Chemistry WebBook:] synonym: "1-methylallene" RELATED [ChemIDplus:] synonym: "Buta-1,2-dien" RELATED [ChEBI:] synonym: "CH2=C=CH-CH3" RELATED [IUPAC:] synonym: "buta-1,2-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "methylallene" RELATED [ChemIDplus:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CC=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3" RELATED InChI [ChEBI:] xref: Gmelin:1144 "Gmelin Registry Number" xref: Beilstein:1730808 "Beilstein Registry Number" xref: ChemIDplus:590-19-2 "CAS Registry Number" xref: NIST Chemistry WebBook:590-19-2 "CAS Registry Number" is_a: CHEBI:39479 is_a: CHEBI:37602 [Term] id: CHEBI:33647 name: alkatrienes def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon double bonds." [] synonym: "alkatriene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatrienes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33645 [Term] id: CHEBI:37835 name: alkatetraenes def: "Acyclic branched or unbranched hydrocarbons having four carbon-carbon double bonds." [] synonym: "alkatetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatetraenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33645 [Term] id: CHEBI:37834 name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-" RELATED InChI [ChEBI:] xref: Beilstein:9499933 "Beilstein Registry Number" is_a: CHEBI:37835 [Term] id: CHEBI:22612 name: arachidonyl group synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(all-Z)-eicosa-5,8,11,14-tetraenyl" RELATED [ChEBI:] synonym: "arachidonyl" RELATED [ChEBI:] synonym: "C20H33" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37834 [Term] id: CHEBI:48088 name: butenyne synonym: "1-buten-3-yne" RELATED [IUPAC:] synonym: "1-butenyne" RELATED [ChemIDplus:] synonym: "3-buten-1-yne" RELATED [ChemIDplus:] synonym: "but-1-en-3-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "monovinylacetylene" RELATED [ChemIDplus:] synonym: "vinyl acetylene" RELATED [ChemIDplus:] synonym: "vinylacetylene" RELATED [ChemIDplus:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4/c1-3-4-2/h1,4H,2H2" RELATED InChI [ChEBI:] xref: Beilstein:1071193 "Beilstein Registry Number" xref: ChemIDplus:689-97-4 "CAS Registry Number" is_a: CHEBI:33650 is_a: CHEBI:33645 [Term] id: CHEBI:48121 name: polyenes def: "Olefins that contain more than one carbon-carbon double bond" [] synonym: "polyene" RELATED [ChEBI:] is_a: CHEBI:33641 [Term] id: CHEBI:26177 name: polyene antibiotic synonym: "polyene antibiotics" RELATED [ChEBI:] is_a: CHEBI:22582 is_a: CHEBI:48121 [Term] id: CHEBI:25615 name: nystanin is_a: CHEBI:26177 [Term] id: CHEBI:33644 name: acetylenes def: "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acetylenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24632 [Term] id: CHEBI:33650 name: acyclic acetylenes def: "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "acyclic acetylenes" EXACT [ChEBI:] is_a: CHEBI:33644 [Term] id: CHEBI:22339 name: alkynes def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." [] synonym: "alkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:27518 name: acetylene alt_id: CHEBI:2419 alt_id: CHEBI:42285 alt_id: CHEBI:22199 synonym: "ethyne" RELATED [ChEBI:] synonym: "Acetylen" RELATED [ChemIDplus:] synonym: "Azetylen" RELATED [ChEBI:] synonym: "C2H2" RELATED [NIST Chemistry WebBook:] synonym: "CH#CH" RELATED [IUPAC:] synonym: "Ethin" RELATED [ChEBI:] synonym: "HC#CH" RELATED [ChEBI:] synonym: "Narcylen" RELATED [ChemIDplus:] synonym: "[CH(CH)]" RELATED [MolBase:] synonym: "acetylene" EXACT [IUPAC:] synonym: "acetylene" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyne" EXACT IUPAC_NAME [IUPAC:] synonym: "vinylene" RELATED [NIST Chemistry WebBook:] synonym: "Acetylene" EXACT [KEGG COMPOUND:] synonym: "Ethyne" RELATED [KEGG COMPOUND:] synonym: "HCCH" RELATED [ChEBI:] synonym: "C2H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:210 "Gmelin Registry Number" xref: ChemIDplus:74-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:74-86-2 "CAS Registry Number" xref: Beilstein:906677 "Beilstein Registry Number" xref: MolBase:936 "MolBase" xref: KEGG COMPOUND:74-86-2 "CAS Registry Number" xref: KEGG COMPOUND:C01548 "KEGG COMPOUND" xref: ChEBI:c0526 "UM-BBD compID" is_a: CHEBI:22339 [Term] id: CHEBI:41778 name: CGP-3466 alt_id: CHEBI:35364 alt_id: CHEBI:41775 synonym: "N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine" RELATED [ChEBI:] synonym: "N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE" RELATED [MSDchem:] synonym: "C19H17NO" RELATED FORMULA [ChEBI:] synonym: "CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3" RELATED InChI [ChEBI:] xref: MSDchem:DB0 "MSDchem" is_a: CHEBI:38926 is_a: CHEBI:22339 [Term] id: CHEBI:44626 name: 3-prop-2-yn-1-yl-1,3-oxazolidin-2-one is_a: CHEBI:38329 is_a: CHEBI:22339 [Term] id: CHEBI:40297 name: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine is_a: CHEBI:38338 is_a: CHEBI:38207 is_a: CHEBI:38785 is_a: CHEBI:22339 [Term] id: CHEBI:48086 name: propyne synonym: "1-propyne" RELATED [ChemIDplus:] synonym: "allylene" RELATED [ChemIDplus:] synonym: "methyl acetylene" RELATED [ChemIDplus:] synonym: "methylacetylene" RELATED [ChemIDplus:] synonym: "prop-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "propine" RELATED [ChemIDplus:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4/c1-3-2/h1H,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:74-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:74-99-7 "CAS Registry Number" xref: Beilstein:878138 "Beilstein Registry Number" is_a: CHEBI:22339 [Term] id: CHEBI:48087 name: but-1-yne synonym: "1-butyne" RELATED [ChemIDplus:] synonym: "but-1-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyl acetylene" RELATED [ChemIDplus:] synonym: "ethylacetylene" RELATED [ChemIDplus:] synonym: "C4H6" RELATED FORMULA [ChEBI:] synonym: "CCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:107-00-6 "CAS Registry Number" xref: NIST Chemistry WebBook:107-00-6 "CAS Registry Number" xref: Beilstein:1304439 "Beilstein Registry Number" is_a: CHEBI:22339 [Term] id: CHEBI:33651 name: alkadiynes def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon triple bonds." [] synonym: "alkadiyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkadiynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:37820 name: buta-1,3-diyne synonym: "1,3-Butadiyne" RELATED [ChemIDplus:] synonym: "Biacetylene" RELATED [NIST Chemistry WebBook:] synonym: "Biethynyl" RELATED [NIST Chemistry WebBook:] synonym: "Butadiyne" RELATED [NIST Chemistry WebBook:] synonym: "Diacetylene" RELATED [NIST Chemistry WebBook:] synonym: "HC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "buta-1,3-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H2" RELATED FORMULA [ChemIDplus:] synonym: "C#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1236317 "Beilstein Registry Number" xref: ChemIDplus:460-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:460-12-8 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37821 name: hexa-1,5-diyne synonym: "1,5-Hexadiyne" RELATED [ChemIDplus:] synonym: "Bipropargyl" RELATED [ChemIDplus:] synonym: "Dipropargyl" RELATED [ChemIDplus:] synonym: "HC#CCH2CH2C#CH" RELATED [NIST Chemistry WebBook:] synonym: "hexa-1,5-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6" RELATED FORMULA [ChemIDplus:] synonym: "C#CCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:505961 "Beilstein Registry Number" xref: ChemIDplus:628-16-0 "CAS Registry Number" xref: NIST Chemistry WebBook:628-16-0 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37822 name: dodeca-2,10-diyne synonym: "2,10-Dodecadiyne" RELATED [ChemIDplus:] synonym: "dodeca-2,10-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "CC#CCCCCCCC#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:31699-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:31699-38-4 "CAS Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:37823 name: deca-1,9-diyne synonym: "1,9-Decadiyne" RELATED [ChemIDplus:] synonym: "deca-1,9-diyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChemIDplus:] synonym: "C#CCCCCCCC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1720-38-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1720-38-3 "CAS Registry Number" xref: Beilstein:1734594 "Beilstein Registry Number" is_a: CHEBI:33651 [Term] id: CHEBI:33652 name: alkatriynes def: "Acyclic branched or unbranched hydrocarbons having three carbon-carbon triple bonds." [] synonym: "alkatriyne" EXACT IUPAC_NAME [IUPAC:] synonym: "alkatriynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33650 [Term] id: CHEBI:9662 name: triacetylene synonym: "1,3,5-Hexatriyne" RELATED [KEGG COMPOUND:] synonym: "HC#C-C#C-C#CH" RELATED [IUPAC:] synonym: "HC#CC#CC#CH" RELATED [NIST Chemistry WebBook:] synonym: "Triacetylene" EXACT [KEGG COMPOUND:] synonym: "hexa-1,3,5-triyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#CC#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H2/c1-3-5-6-4-2/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1731000 "Beilstein Registry Number" xref: Gmelin:277863 "Gmelin Registry Number" xref: KEGG COMPOUND:3161-99-7 "CAS Registry Number" xref: NIST Chemistry WebBook:3161-99-7 "CAS Registry Number" xref: KEGG COMPOUND:C08463 "KEGG COMPOUND" is_a: CHEBI:33652 [Term] id: CHEBI:33649 name: cyclic acetylenes def: "Cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] synonym: "cyclic acetylenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33644 is_a: CHEBI:33654 [Term] id: CHEBI:33648 name: cycloalkynes def: "Unsaturated monocyclic hydrocarbons having one endocyclic triple bond." [] synonym: "cycloalkyne" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 is_a: CHEBI:33649 [Term] id: CHEBI:37815 name: cyclooctyne synonym: "cyclooctyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCC#CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1209275 "Beilstein Registry Number" xref: ChemIDplus:1781-78-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1781-78-8 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37816 name: cyclononyne synonym: "cyclononyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H14" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2" RELATED InChI [ChEBI:] xref: Beilstein:1920441 "Beilstein Registry Number" xref: ChemIDplus:6573-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:6573-52-0 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37817 name: cyclodecyne synonym: "cyclodecyne" EXACT [ChEBI:] synonym: "C10H16" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2" RELATED InChI [ChEBI:] xref: Beilstein:2203338 "Beilstein Registry Number" xref: ChemIDplus:3022-41-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3022-41-1 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37818 name: cycloundecyne synonym: "cycloundecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2" RELATED InChI [ChEBI:] xref: Beilstein:2346592 "Beilstein Registry Number" xref: ChemIDplus:702-32-9 "CAS Registry Number" xref: NIST Chemistry WebBook:702-32-9 "CAS Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:37819 name: cyclododecyne synonym: "cyclododecyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H20" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "C1CCCCCC#CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1129-90-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1129-90-4 "CAS Registry Number" xref: Beilstein:1850994 "Beilstein Registry Number" is_a: CHEBI:33648 [Term] id: CHEBI:33663 name: cyclic hydrocarbons synonym: "cyclic hydrocarbon" RELATED [ChEBI:] is_a: CHEBI:24632 is_a: CHEBI:33598 [Term] id: CHEBI:33658 name: arenes def: "Monocyclic and polycyclic aromatic hydrocarbons." [] synonym: "arene" EXACT IUPAC_NAME [IUPAC:] synonym: "arenes" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33663 is_a: CHEBI:33659 [Term] id: CHEBI:33847 name: monocyclic arenes def: "Monocyclic aromatic hydrocarbons." [] synonym: "monocyclic arene" RELATED [ChEBI:] is_a: CHEBI:33658 [Term] id: CHEBI:33842 name: aromatic annulenes synonym: "aromatic annulene" RELATED [ChEBI:] is_a: CHEBI:33662 is_a: CHEBI:33847 [Term] id: CHEBI:16716 name: benzene alt_id: CHEBI:22703 alt_id: CHEBI:3025 alt_id: CHEBI:41187 alt_id: CHEBI:13876 synonym: "Benzen" RELATED [IUPAC:] synonym: "Benzine" RELATED [UM-BBD:] synonym: "Benzol" RELATED [ChemIDplus:] synonym: "[6]annulene" RELATED [NIST Chemistry WebBook:] synonym: "benzene" EXACT [ChEBI:] synonym: "benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzole" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexatriene" RELATED [UM-BBD:] synonym: "phenyl hydride" RELATED [UM-BBD:] synonym: "Benzene" EXACT [KEGG COMPOUND:] synonym: "BENZENE" EXACT [MSDchem:] synonym: "benzene" EXACT [IntEnz:] synonym: "C6H6" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:1671 "Gmelin Registry Number" xref: ChemIDplus:71-43-2 "CAS Registry Number" xref: NIST Chemistry WebBook:71-43-2 "CAS Registry Number" xref: Beilstein:969212 "Beilstein Registry Number" xref: UM-BBD:c0142 "UM-BBD compID" xref: KEGG COMPOUND:71-43-2 "CAS Registry Number" xref: KEGG COMPOUND:C01407 "KEGG COMPOUND" xref: MSDchem:BNZ "MSDchem" is_a: CHEBI:33842 is_a: CHEBI:48355 is_a: CHEBI:22712 [Term] id: CHEBI:35496 name: fluorobenzenes is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:16716 [Term] id: CHEBI:5115 name: monofluorobenzene synonym: "Fluorbenzol" RELATED [ChEBI:] synonym: "Fluorobenzene" RELATED [KEGG COMPOUND:] synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "monofluorobenzene" EXACT [NIST Chemistry WebBook:] synonym: "phenyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "C6H5F" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:1236623 "Beilstein Registry Number" xref: ChemIDplus:462-06-6 "CAS Registry Number" xref: KEGG COMPOUND:462-06-6 "CAS Registry Number" xref: NIST Chemistry WebBook:462-06-6 "CAS Registry Number" xref: Gmelin:49856 "Gmelin Registry Number" xref: KEGG COMPOUND:C11272 "KEGG COMPOUND" is_a: CHEBI:35496 [Term] id: CHEBI:31618 name: fludiazepam synonym: "7-chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-chloro-5-(o-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "Erispan" RELATED [NIST Chemistry WebBook:] synonym: "fludiazepam" EXACT [ChemIDplus:] synonym: "C16H12ClFN2O" RELATED FORMULA [KEGG DRUG:] synonym: "CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:3900-31-0 "CAS Registry Number" xref: NIST Chemistry WebBook:3900-31-0 "CAS Registry Number" xref: Beilstein:686115 "Beilstein Registry Number" xref: KEGG DRUG:D01354 "KEGG DRUG" xref: Patent:DE1136709 "Patent" xref: Patent:US3051701 "Patent" is_a: CHEBI:35500 is_a: CHEBI:36683 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:5115 relationship: has_functional_parent CHEBI:49575 is_a: CHEBI:35474 [Term] id: CHEBI:49603 name: lapatinib alt_id: CHEBI:49602 alt_id: CHEBI:38636 synonym: "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE" RELATED [MSDchem:] synonym: "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "GW 572016" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "Tykerb" RELATED [ChemIDplus:] synonym: "C29H26ClFN4O4S" RELATED FORMULA [ChemIDplus:] synonym: "CS(=O)(=O)CCNCc1ccc(o1)-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H" RELATED InChI [ChEBI:] xref: MSDchem:FMM "MSDchem" xref: Beilstein:10502247 "Beilstein Registry Number" xref: ChemIDplus:231277-92-2 "CAS Registry Number" is_a: CHEBI:35610 is_a: CHEBI:38637 is_a: CHEBI:37143 is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:5115 is_a: CHEBI:38530 is_a: CHEBI:24129 [Term] id: CHEBI:7936 name: paroxetine synonym: "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine" RELATED [ChemIDplus:] synonym: "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine" RELATED [ChemIDplus:] synonym: "Paroxetine" EXACT [KEGG COMPOUND:] synonym: "C19H20FNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCNC[C@H]1COc2ccc3OCOc3c2)c4ccc(F)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:61869-08-7 "CAS Registry Number" xref: KEGG COMPOUND:61869-08-7 "CAS Registry Number" xref: Beilstein:7467879 "Beilstein Registry Number" xref: KEGG COMPOUND:C07415 "KEGG COMPOUND" xref: KEGG DRUG:D02362 "KEGG DRUG" is_a: CHEBI:26151 is_a: CHEBI:35469 is_a: CHEBI:38298 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:5115 [Term] id: CHEBI:38582 name: difluorobenzene synonym: "Difluorbenzol" RELATED [ChEBI:] synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35496 [Term] id: CHEBI:38583 name: 1,2-difluorobenzene synonym: "1,2-Difluorbenzol" RELATED [ChEBI:] synonym: "1,2-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-difluorobenzene" RELATED [ChemIDplus:] synonym: "ortho-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccccc1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:1905113 "Beilstein Registry Number" xref: Gmelin:260714 "Gmelin Registry Number" xref: ChemIDplus:367-11-3 "CAS Registry Number" xref: NIST Chemistry WebBook:367-11-3 "CAS Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:38584 name: 1,3-difluorobenzene synonym: "1,3-Difluorbenzol" RELATED [ChEBI:] synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-difluorobenzene" RELATED [ChemIDplus:] synonym: "meta-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:1904537 "Beilstein Registry Number" xref: Gmelin:200891 "Gmelin Registry Number" xref: ChemIDplus:372-18-9 "CAS Registry Number" xref: NIST Chemistry WebBook:372-18-9 "CAS Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:34703 name: diflubenzuron synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [ChEBI:] synonym: "Diflubenzuron" EXACT [KEGG COMPOUND:] synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" RELATED [KEGG COMPOUND:] synonym: "difluron" RELATED [NIST Chemistry WebBook:] synonym: "C14H9ClF2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/f/h18-19H" RELATED InChI [ChEBI:] xref: ChemIDplus:2162461 "Beilstein Registry Number" xref: ChemIDplus:35367-38-5 "CAS Registry Number" xref: KEGG COMPOUND:35367-38-5 "CAS Registry Number" xref: NIST Chemistry WebBook:35367-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C14427 "KEGG COMPOUND" is_a: CHEBI:38494 relationship: has_functional_parent CHEBI:38584 is_a: CHEBI:23092 [Term] id: CHEBI:42429 name: 2,6-difluorobenzenesulfonamide alt_id: CHEBI:32406 alt_id: CHEBI:42425 synonym: "2,6-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-DIFLUOROBENZENESULFONAMIDE" EXACT [MSDchem:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)C1=C(F)C=CC=C1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:2725401 "Beilstein Registry Number" xref: MSDchem:FBT "MSDchem" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:42566 name: 3,5-difluorobenzenesulfonamide alt_id: CHEBI:32407 alt_id: CHEBI:42561 synonym: "3,5-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-DIFLUOROBENZENESULFONAMIDE" EXACT [MSDchem:] synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:] synonym: "NS(=O)(=O)C1=CC(F)=CC(F)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:5333160 "Beilstein Registry Number" xref: MSDchem:FBU "MSDchem" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:38584 [Term] id: CHEBI:38585 name: 1,4-difluorobenzene synonym: "1,4-Difluorbenzol" RELATED [ChEBI:] synonym: "1,4-difluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-difluorobenzene" RELATED [ChemIDplus:] synonym: "para-difluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C6H4F2" RELATED FORMULA [ChEBI:] synonym: "Fc1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:142070 "Gmelin Registry Number" xref: Beilstein:1904541 "Beilstein Registry Number" xref: ChemIDplus:540-36-3 "CAS Registry Number" xref: NIST Chemistry WebBook:540-36-3 "CAS Registry Number" is_a: CHEBI:38582 [Term] id: CHEBI:38589 name: hexafluorobenzene synonym: "1,2,3,4,5,6-hexafluorobenzene" RELATED [NIST Chemistry WebBook:] synonym: "Hexafluorbenzol" RELATED [ChEBI:] synonym: "hexafluorobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorobenzene" RELATED [ChemIDplus:] synonym: "C6F6" RELATED FORMULA [ChEBI:] synonym: "Fc1c(F)c(F)c(F)c(F)c1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" RELATED InChI [ChEBI:] xref: Gmelin:101976 "Gmelin Registry Number" xref: Beilstein:1683438 "Beilstein Registry Number" xref: ChemIDplus:392-56-3 "CAS Registry Number" xref: NIST Chemistry WebBook:392-56-3 "CAS Registry Number" is_a: CHEBI:35496 is_a: CHEBI:38824 [Term] id: CHEBI:38976 name: alkylbenzenes synonym: "Alkylbenzol" RELATED [ChEBI:] synonym: "alkylbenzene" RELATED [ChEBI:] is_a: CHEBI:22712 relationship: has_parent_hydride CHEBI:16716 is_a: CHEBI:33847 [Term] id: CHEBI:38975 name: methylbenzenes is_a: CHEBI:38976 [Term] id: CHEBI:38641 name: trimethylbenzene synonym: "methylxylene" RELATED [ChemIDplus:] synonym: "trimethyl benzene" RELATED [ChemIDplus:] synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylbenzenes" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [ChEBI:] xref: ChemIDplus:25551-13-7 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:34833 name: 1,3,5-trimethylbenzene synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-dimethyltoluene" RELATED [ChemIDplus:] synonym: "s-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "sym-trimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "Mesitylene" RELATED [KEGG COMPOUND:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)cc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-67-8 "CAS Registry Number" xref: KEGG COMPOUND:108-67-8 "CAS Registry Number" xref: NIST Chemistry WebBook:108-67-8 "CAS Registry Number" xref: Gmelin:2956 "Gmelin Registry Number" xref: Beilstein:906806 "Beilstein Registry Number" xref: KEGG COMPOUND:C14508 "KEGG COMPOUND" is_a: CHEBI:38641 [Term] id: CHEBI:34037 name: 1,2,3-trimethylbenzene synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Hemimellitene" RELATED [KEGG COMPOUND:] synonym: "hemellitol" RELATED [ChemIDplus:] synonym: "hemimellitol" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1903410 "Beilstein Registry Number" xref: Gmelin:326517 "Gmelin Registry Number" xref: KEGG COMPOUND:526-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:526-73-8 "CAS Registry Number" xref: KEGG COMPOUND:C14518 "KEGG COMPOUND" is_a: CHEBI:38641 [Term] id: CHEBI:34039 name: 1,2,4-trimethylbenzene synonym: "1,2,4-Trimethylbenzene" EXACT [KEGG COMPOUND:] synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "psi-Cumene" RELATED [NIST Chemistry WebBook:] synonym: "Pseudocumene" RELATED [KEGG COMPOUND:] synonym: "Pseudocumol" RELATED [ChemIDplus:] synonym: "Psi-cumene" RELATED [ChemIDplus:] synonym: "Uns-trimethylbenzene" RELATED [ChemIDplus:] synonym: "as-Trimethylbenzene" RELATED [ChemIDplus:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)c(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1903005 "Beilstein Registry Number" xref: ChemIDplus:95-63-6 "CAS Registry Number" xref: KEGG COMPOUND:95-63-6 "CAS Registry Number" xref: NIST Chemistry WebBook:95-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C14533 "KEGG COMPOUND" is_a: CHEBI:38641 [Term] id: CHEBI:27338 name: xylene synonym: "Dimethylbenzol" RELATED [ChEBI:] synonym: "Xylol" RELATED [ChemIDplus:] synonym: "Xylole" RELATED [ChemIDplus:] synonym: "dimethylbenzene" RELATED [IUPAC:] synonym: "methyl toluene" RELATED [ChemIDplus:] synonym: "methyltoluene" RELATED [ChemIDplus:] synonym: "xileno" RELATED [ChEBI:] synonym: "xilenos" RELATED [ChEBI:] synonym: "xylene" EXACT [ChEBI:] synonym: "xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "xylenes" RELATED [ChemIDplus:] synonym: "C8H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1330-20-7 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:28488 name: m-xylene alt_id: CHEBI:10590 alt_id: CHEBI:25100 synonym: "1,3-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-xylene" RELATED [ChemIDplus:] synonym: "m-Xylol" RELATED [UM-BBD:] synonym: "m-dimethylbenzene" RELATED [UM-BBD:] synonym: "m-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "meta-xylene" RELATED [NIST Chemistry WebBook:] synonym: "1,3-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "1,3-Xylene" RELATED [KEGG COMPOUND:] synonym: "m-Xylene" EXACT [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cccc(C)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:101390 "Gmelin Registry Number" xref: NIST Chemistry WebBook:108-38-3 "CAS Registry Number" xref: Beilstein:605441 "Beilstein Registry Number" xref: KEGG COMPOUND:108-38-3 "CAS Registry Number" xref: KEGG COMPOUND:C07208 "KEGG COMPOUND" xref: ChemIDplus:108-38-3 "CAS Registry Number" xref: UM-BBD:c0240 "UM-BBD compID" is_a: CHEBI:27338 [Term] id: CHEBI:28063 name: o-xylene alt_id: CHEBI:10611 alt_id: CHEBI:25623 alt_id: CHEBI:44697 synonym: "1,2-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,2-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-xylene" RELATED [ChemIDplus:] synonym: "3,4-xylene" RELATED [NIST Chemistry WebBook:] synonym: "o-Xylol" RELATED [ChemIDplus:] synonym: "o-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "o-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "o-Xylene" EXACT [KEGG COMPOUND:] synonym: "ORTHO-XYLENE" RELATED [MSDchem:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1815558 "Beilstein Registry Number" xref: Gmelin:67796 "Gmelin Registry Number" xref: ChemIDplus:95-47-6 "CAS Registry Number" xref: KEGG COMPOUND:95-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C07212 "KEGG COMPOUND" xref: NIST Chemistry WebBook:95-47-6 "CAS Registry Number" xref: UM-BBD:c0248 "UM-BBD compID" xref: MSDchem:OXE "MSDchem" is_a: CHEBI:27338 [Term] id: CHEBI:27417 name: p-xylene alt_id: CHEBI:45248 alt_id: CHEBI:25832 alt_id: CHEBI:10633 synonym: "1,4-Dimethylbenzol" RELATED [ChEBI:] synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "4-xylene" RELATED [ChemIDplus:] synonym: "p-Xylol" RELATED [NIST Chemistry WebBook:] synonym: "p-dimethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "para-xylene" RELATED [NIST Chemistry WebBook:] synonym: "PARA-XYLENE" RELATED [MSDchem:] synonym: "1,4-Dimethylbenzene" RELATED [KEGG COMPOUND:] synonym: "p-Methyltoluene" RELATED [KEGG COMPOUND:] synonym: "p-Xylene" EXACT [KEGG COMPOUND:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106-42-3 "CAS Registry Number" xref: Beilstein:1901563 "Beilstein Registry Number" xref: Gmelin:2697 "Gmelin Registry Number" xref: MSDchem:PXY "MSDchem" xref: NIST Chemistry WebBook:106-42-3 "CAS Registry Number" xref: UM-BBD:c0083 "UM-BBD compID" xref: KEGG COMPOUND:106-42-3 "CAS Registry Number" xref: KEGG COMPOUND:C06756 "KEGG COMPOUND" is_a: CHEBI:27338 [Term] id: CHEBI:17578 name: toluene alt_id: CHEBI:15248 alt_id: CHEBI:9624 alt_id: CHEBI:44023 alt_id: CHEBI:27022 synonym: "Toluen" RELATED [NIST Chemistry WebBook:] synonym: "Toluol" RELATED [NIST Chemistry WebBook:] synonym: "phenylmethane" RELATED [ChemIDplus:] synonym: "toluene" EXACT [ChEBI:] synonym: "toluene" EXACT IUPAC_NAME [IUPAC:] synonym: "toluene" EXACT [IntEnz:] synonym: "Toluene" EXACT [KEGG COMPOUND:] synonym: "TOLUENE" EXACT [MSDchem:] synonym: "methylbenzene" RELATED [MSDchem:] synonym: "C7H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:108-88-3 "CAS Registry Number" xref: NIST Chemistry WebBook:108-88-3 "CAS Registry Number" xref: Gmelin:2456 "Gmelin Registry Number" xref: Beilstein:635760 "Beilstein Registry Number" xref: KEGG COMPOUND:108-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C01455 "KEGG COMPOUND" xref: MSDchem:MBN "MSDchem" xref: UM-BBD:c0114 "UM-BBD compID" is_a: CHEBI:38975 is_a: CHEBI:48355 is_a: CHEBI:27024 [Term] id: CHEBI:38977 name: tetramethylbenzene synonym: "tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] is_a: CHEBI:38975 [Term] id: CHEBI:38978 name: durene alt_id: CHEBI:34038 alt_id: CHEBI:33180 synonym: "1,2,4,5-Tetramethylbenzene" RELATED [KEGG COMPOUND:] synonym: "Durene" EXACT [KEGG COMPOUND:] synonym: "1,2,4,5-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dimethyl-p-xylene" RELATED [ChemIDplus:] synonym: "Durol" RELATED [NIST Chemistry WebBook:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(C)c(C)cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:95-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C14534 "KEGG COMPOUND" xref: Gmelin:101593 "Gmelin Registry Number" xref: Beilstein:1903393 "Beilstein Registry Number" xref: ChemIDplus:95-93-2 "CAS Registry Number" xref: NIST Chemistry WebBook:95-93-2 "CAS Registry Number" is_a: CHEBI:38977 [Term] id: CHEBI:38997 name: prehnitene synonym: "1,2,3,4-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Prehnitol" RELATED [NIST Chemistry WebBook:] synonym: "prehnitene" EXACT [ChemIDplus:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" RELATED InChI [ChEBI:] xref: Gmelin:101866 "Gmelin Registry Number" xref: Beilstein:1904390 "Beilstein Registry Number" xref: ChemIDplus:488-23-3 "CAS Registry Number" xref: NIST Chemistry WebBook:488-23-3 "CAS Registry Number" is_a: CHEBI:38977 [Term] id: CHEBI:38998 name: pentamethylbenzene synonym: "1,2,3,4,5-pentamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Pentamethylbenzol" RELATED [ChEBI:] synonym: "pentamethylbenzene" EXACT [ChemIDplus:] synonym: "C11H16" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" RELATED InChI [ChEBI:] xref: Gmelin:101789 "Gmelin Registry Number" xref: Beilstein:1905349 "Beilstein Registry Number" xref: ChemIDplus:700-12-9 "CAS Registry Number" xref: NIST Chemistry WebBook:700-12-9 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:39001 name: hexamethylbenzene synonym: "1,2,3,4,5,6-hexamethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "Hexamethylbenzol" RELATED [ChEBI:] synonym: "hexamethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "mellitene" RELATED [ChemIDplus:] synonym: "C12H18" RELATED FORMULA [ChEBI:] synonym: "Cc1c(C)c(C)c(C)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" RELATED InChI [ChEBI:] xref: Beilstein:1905834 "Beilstein Registry Number" xref: Gmelin:3546 "Gmelin Registry Number" xref: ChemIDplus:87-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:87-85-4 "CAS Registry Number" is_a: CHEBI:38975 [Term] id: CHEBI:43261 name: isobutylbenzene alt_id: CHEBI:43255 alt_id: CHEBI:33181 synonym: "ISOBUTYLBENZENE" EXACT [MSDchem:] synonym: "(2-methylpropyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenyl-2-methylpropane" RELATED [NIST Chemistry WebBook:] synonym: "2-methyl-1-phenylpropane" RELATED [NIST Chemistry WebBook:] synonym: "isobutylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC(C)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" RELATED InChI [ChEBI:] xref: MSDchem:I4B "MSDchem" xref: Beilstein:1852218 "Beilstein Registry Number" xref: Gmelin:261101 "Gmelin Registry Number" xref: ChemIDplus:538-93-2 "CAS Registry Number" xref: NIST Chemistry WebBook:538-93-2 "CAS Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:28768 name: p-cymene alt_id: CHEBI:10624 alt_id: CHEBI:25825 synonym: "1-isopropyl-4-methylbenzene" RELATED [IUPAC:] synonym: "1-methyl-4-(1-methylethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-4-isopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "4-cymene" RELATED [ChemIDplus:] synonym: "4-methyl-1-(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-cimene" RELATED [NIST Chemistry WebBook:] synonym: "p-cymol" RELATED [NIST Chemistry WebBook:] synonym: "p-isopropyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "p-methylcumene" RELATED [NIST Chemistry WebBook:] synonym: "p-methylisopropylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "p-Cymene" EXACT [KEGG COMPOUND:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1903377 "Beilstein Registry Number" xref: Gmelin:305912 "Gmelin Registry Number" xref: ChemIDplus:99-87-6 "CAS Registry Number" xref: NIST Chemistry WebBook:99-87-6 "CAS Registry Number" xref: KEGG COMPOUND:99-87-6 "CAS Registry Number" xref: KEGG COMPOUND:C06575 "KEGG COMPOUND" xref: ChEBI:c0375 "UM-BBD compID" is_a: CHEBI:38976 [Term] id: CHEBI:27607 name: thymol alt_id: CHEBI:9581 alt_id: CHEBI:43365 alt_id: CHEBI:27006 synonym: "1-hydroxy-5-methyl-2-isopropylbenzene" RELATED [ChemIDplus:] synonym: "2-isopropyl-5-methylphenol" RELATED [ChemIDplus:] synonym: "3-p-cymenol" RELATED [ChemIDplus:] synonym: "5-methyl-2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyl-2-isopropylphenol" RELATED [NIST Chemistry WebBook:] synonym: "6-isopropyl-3-methylphenol" RELATED [NIST Chemistry WebBook:] synonym: "6-isopropyl-m-cresol" RELATED [ChemIDplus:] synonym: "Thymol" EXACT [KEGG COMPOUND:] synonym: "5-METHYL-2-(1-METHYLETHYL)PHENOL" RELATED [MSDchem:] synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccc(C)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:89-83-8 "CAS Registry Number" xref: KEGG COMPOUND:89-83-8 "CAS Registry Number" xref: KEGG COMPOUND:C09908 "KEGG COMPOUND" xref: MSDchem:IPB "MSDchem" xref: ChemIDplus:89-83-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:28768 is_a: CHEBI:27311 [Term] id: CHEBI:44194 name: butylbenzene alt_id: CHEBI:44193 alt_id: CHEBI:33182 synonym: "N-BUTYLBENZENE" RELATED [MSDchem:] synonym: "1-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-phenylbutane" RELATED [NIST Chemistry WebBook:] synonym: "n-butylbenzene" RELATED [ChemIDplus:] synonym: "butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CCCCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" RELATED InChI [ChEBI:] xref: MSDchem:N4B "MSDchem" xref: ChemIDplus:104-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:104-51-8 "CAS Registry Number" xref: ChemIDplus:1903395 "Beilstein Registry Number" xref: Gmelin:261411 "Gmelin Registry Number" is_a: CHEBI:38976 [Term] id: CHEBI:35097 name: sec-butylbenzene synonym: "(1-Methylpropyl)benzene" RELATED [KEGG COMPOUND:] synonym: "2-Phenylbutane" RELATED [KEGG COMPOUND:] synonym: "s-butylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "sec-butylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "sec-Butylbenzene" EXACT [KEGG COMPOUND:] synonym: "secondary butylbenzene" RELATED [ChemIDplus:] synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:135-98-8 "CAS Registry Number" xref: KEGG COMPOUND:135-98-8 "CAS Registry Number" xref: NIST Chemistry WebBook:135-98-8 "CAS Registry Number" xref: ChemIDplus:1903902 "Beilstein Registry Number" xref: Gmelin:261109 "Gmelin Registry Number" xref: KEGG COMPOUND:C14142 "KEGG COMPOUND" is_a: CHEBI:38976 [Term] id: CHEBI:39013 name: (R)-sec-butylbenzene synonym: "[(1R)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2410137 "Beilstein Registry Number" xref: Beilstein:4655610 "Beilstein Registry Number" is_a: CHEBI:35097 relationship: is_enantiomer_of CHEBI:39014 [Term] id: CHEBI:39014 name: (S)-sec-butylbenzene synonym: "(S)-(1-methylpropyl)-benzene" RELATED [NIST Chemistry WebBook:] synonym: "[(1S)-1-methylpropyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14" RELATED FORMULA [ChEBI:] synonym: "CC[C@H](C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2410138 "Beilstein Registry Number" xref: Beilstein:4655611 "Beilstein Registry Number" xref: ChemIDplus:5787-28-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5787-28-0 "CAS Registry Number" is_a: CHEBI:35097 relationship: is_enantiomer_of CHEBI:39013 [Term] id: CHEBI:34276 name: 1-ethyl-2-methylbenzene synonym: "1,2-methylethylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1-Ethyl-2-methylbenzene" EXACT [KEGG COMPOUND:] synonym: "1-Methyl-2-ethylbenzene" RELATED [ChemIDplus:] synonym: "1-ethyl-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Ethyltoluene" RELATED [KEGG COMPOUND:] synonym: "o-Ethyltoluene" RELATED [ChemIDplus:] synonym: "o-Methylethylbenzene" RELATED [KEGG COMPOUND:] synonym: "ortho-Ethyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1851237 "Beilstein Registry Number" xref: ChemIDplus:611-14-3 "CAS Registry Number" xref: KEGG COMPOUND:611-14-3 "CAS Registry Number" xref: NIST Chemistry WebBook:611-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C14572 "KEGG COMPOUND" is_a: CHEBI:38976 [Term] id: CHEBI:34333 name: 3-Ethyltoluene is_a: CHEBI:38976 [Term] id: CHEBI:34656 name: cumene synonym: "(1-Methylethyl)benzene" RELATED [ChemIDplus:] synonym: "(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Phenylpropane" RELATED [ChemIDplus:] synonym: "Cumene" EXACT [KEGG COMPOUND:] synonym: "Isopropylbenzene" RELATED [KEGG COMPOUND:] synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1236613 "Beilstein Registry Number" xref: ChemIDplus:98-82-8 "CAS Registry Number" xref: KEGG COMPOUND:98-82-8 "CAS Registry Number" xref: KEGG COMPOUND:C14396 "KEGG COMPOUND" is_a: CHEBI:38976 [Term] id: CHEBI:16101 name: ethylbenzene alt_id: CHEBI:4898 alt_id: CHEBI:45136 alt_id: CHEBI:14229 alt_id: CHEBI:23999 synonym: "alpha-methyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "Aethylbenzol" RELATED [ChEBI:] synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylbenzene" EXACT [KEGG COMPOUND:] synonym: "Ethylbenzol" RELATED [KEGG COMPOUND:] synonym: "Ethylenzene" RELATED [KEGG COMPOUND:] synonym: "Phenylethane" RELATED [KEGG COMPOUND:] synonym: "PHENYLETHANE" RELATED [MSDchem:] synonym: "ethylbenzene" EXACT [IntEnz:] synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1901871 "Beilstein Registry Number" xref: Gmelin:2990 "Gmelin Registry Number" xref: KEGG COMPOUND:100-41-4 "CAS Registry Number" xref: KEGG COMPOUND:C07111 "KEGG COMPOUND" xref: MSDchem:PYL "MSDchem" xref: NIST Chemistry WebBook:100-41-4 "CAS Registry Number" xref: UM-BBD:c0116 "UM-BBD compID" is_a: CHEBI:38976 [Term] id: CHEBI:33849 name: [14]annulene synonym: "[14]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:2552379 "Beilstein Registry Number" is_a: CHEBI:33842 [Term] id: CHEBI:37523 name: (1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene synonym: "(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-" RELATED InChI [ChEBI:] xref: Beilstein:1852856 "Beilstein Registry Number" xref: Beilstein:2498287 "Beilstein Registry Number" is_a: CHEBI:33849 [Term] id: CHEBI:37524 name: (1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene synonym: "(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,14-13-" RELATED InChI [ChEBI:] is_a: CHEBI:33849 [Term] id: CHEBI:33852 name: [18]annulene synonym: "[18]-annulene" RELATED [NIST Chemistry WebBook:] synonym: "[18]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H" RELATED InChI [ChEBI:] xref: Beilstein:1906386 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2040-73-5 "CAS Registry Number" is_a: CHEBI:33842 [Term] id: CHEBI:37520 name: (1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene synonym: "(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-" RELATED InChI [ChEBI:] xref: Beilstein:2041076 "Beilstein Registry Number" is_a: CHEBI:33852 [Term] id: CHEBI:37521 name: (1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene synonym: "(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18" RELATED FORMULA [ChEBI:] synonym: "[H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,18-17-" RELATED InChI [ChEBI:] xref: Beilstein:2041075 "Beilstein Registry Number" is_a: CHEBI:33852 [Term] id: CHEBI:48079 name: cycloheptatrienylium synonym: "cyc-C7H7(+)" RELATED [NIST Chemistry WebBook:] synonym: "cyclohepta-2,4,6-trienylium" EXACT IUPAC_NAME [IUPAC:] synonym: "tropylium" RELATED [ChEBI:] synonym: "C7H7" RELATED FORMULA [ChEBI:] synonym: "c1ccc[cH+]cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1902352 "Beilstein Registry Number" xref: NIST Chemistry WebBook:26811-28-9 "CAS Registry Number" xref: Gmelin:277841 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:37519 is_a: CHEBI:33847 [Term] id: CHEBI:33848 name: polycyclic arenes def: "Polycyclic aromatic hydrocarbons." [] synonym: "PAH" RELATED [ChEBI:] synonym: "PAHs" RELATED [ChEBI:] synonym: "polycyclic arene" RELATED [ChEBI:] synonym: "polycyclic aromatic hydrocarbons" RELATED [ChEBI:] is_a: CHEBI:33658 is_a: CHEBI:33666 [Term] id: CHEBI:35296 name: ortho-fused polycyclic arenes synonym: "ortho-fused polycyclic arene" RELATED [ChEBI:] is_a: CHEBI:33848 is_a: CHEBI:35427 [Term] id: CHEBI:35297 name: acenes def: "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement." [] synonym: "Acen" RELATED [ChEBI:] synonym: "Azen" RELATED [ChEBI:] synonym: "acene" RELATED [IUPAC:] synonym: "acene" RELATED [IUPAC:] synonym: "acenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35296 [Term] id: CHEBI:35298 name: anthracene alt_id: CHEBI:40737 alt_id: CHEBI:29862 alt_id: CHEBI:34538 synonym: "ANTHRACENE" EXACT [MSDchem:] synonym: "Anthrazen" RELATED [ChEBI:] synonym: "anthracene" EXACT IUPAC_NAME [IUPAC:] synonym: "Anthracene" EXACT [KEGG COMPOUND:] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" RELATED InChI [ChEBI:] xref: MSDchem:AN3 "MSDchem" xref: ChemIDplus:120-12-7 "CAS Registry Number" xref: NIST Chemistry WebBook:120-12-7 "CAS Registry Number" xref: Beilstein:1905429 "Beilstein Registry Number" xref: Gmelin:67837 "Gmelin Registry Number" xref: KEGG COMPOUND:120-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C14315 "KEGG COMPOUND" is_a: CHEBI:37089 is_a: CHEBI:46955 is_a: CHEBI:35297 [Term] id: CHEBI:48287 name: anthracen-1-yl group synonym: "1-anthryl" RELATED [IUPAC:] synonym: "anthracen-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35298 [Term] id: CHEBI:48371 name: anthracen-2-yl group synonym: "2-anthryl" RELATED [IUPAC:] synonym: "anthracen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35298 [Term] id: CHEBI:32600 name: tetracene synonym: "2,3-benzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benz[b]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "naphthacene" RELATED [IUPAC:] synonym: "tetracene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4ccccc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1909299 "Beilstein Registry Number" xref: Gmelin:306993 "Gmelin Registry Number" xref: ChemIDplus:92-24-0 "CAS Registry Number" xref: NIST Chemistry WebBook:92-24-0 "CAS Registry Number" is_a: CHEBI:35297 [Term] id: CHEBI:33148 name: pentacene synonym: "2,3:6,7-dibenzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]naphthacene" RELATED [NIST Chemistry WebBook:] synonym: "pentacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:135-48-8 "CAS Registry Number" xref: NIST Chemistry WebBook:135-48-8 "CAS Registry Number" xref: Beilstein:1912418 "Beilstein Registry Number" xref: Gmelin:733903 "Gmelin Registry Number" is_a: CHEBI:35297 [Term] id: CHEBI:33152 name: hexacene synonym: "hexacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H" RELATED InChI [ChEBI:] xref: Beilstein:2217581 "Beilstein Registry Number" xref: ChemIDplus:258-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:258-31-1 "CAS Registry Number" is_a: CHEBI:35297 [Term] id: CHEBI:33156 name: heptacene synonym: "heptacene" EXACT [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H" RELATED InChI [ChEBI:] xref: Beilstein:2295681 "Beilstein Registry Number" is_a: CHEBI:35297 [Term] id: CHEBI:33165 name: octacene synonym: "octacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H" RELATED InChI [ChEBI:] is_a: CHEBI:35297 [Term] id: CHEBI:33170 name: nonacene synonym: "nonacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H" RELATED InChI [ChEBI:] is_a: CHEBI:35297 [Term] id: CHEBI:35302 name: helicenes def: "ortho-Fused polycyclic arenes in which all rings (minimum five) are angularly arranged so as to give helically shaped molecules." [] synonym: "helicenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35296 [Term] id: CHEBI:33150 name: hexahelicene synonym: "[6]helicene" RELATED [NIST Chemistry WebBook:] synonym: "hexahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthro[3,4-c]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3ccc4ccc5ccc6ccccc6c5c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:187-83-7 "CAS Registry Number" xref: NIST Chemistry WebBook:187-83-7 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33153 name: heptahelicene synonym: "dinaphtho[2,1-c:1',2'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "heptahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16914-68-4 "CAS Registry Number" xref: Beilstein:1889441 "Beilstein Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33158 name: octahelicene synonym: "naphtho[2,1-c]phenanthro[4,3-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H" RELATED InChI [ChEBI:] xref: Beilstein:1893211 "Beilstein Registry Number" xref: NIST Chemistry WebBook:20495-12-9 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:33168 name: nonahelicene synonym: "[9]helicene" RELATED [NIST Chemistry WebBook:] synonym: "diphenanthro[3,4-c:4'3'-g]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "nonahelicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3ccc4ccc5ccc6ccc7ccc8ccc9ccccc9c8c7c6c5c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:20495-14-1 "CAS Registry Number" is_a: CHEBI:35302 [Term] id: CHEBI:35426 name: ortho-fused bicyclic arenes synonym: "ortho-fused bicyclic arene" RELATED [ChEBI:] is_a: CHEBI:35296 is_a: CHEBI:35428 [Term] id: CHEBI:16482 name: naphthalene alt_id: CHEBI:14638 alt_id: CHEBI:44619 alt_id: CHEBI:7472 alt_id: CHEBI:25469 synonym: "Naphthalin" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene" EXACT [IntEnz:] synonym: "Naphthalene" EXACT [KEGG COMPOUND:] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:1421310 "Beilstein Registry Number" xref: Gmelin:3347 "Gmelin Registry Number" xref: ChemIDplus:91-20-3 "CAS Registry Number" xref: NIST Chemistry WebBook:91-20-3 "CAS Registry Number" xref: MSDchem:NPY "MSDchem" xref: KEGG COMPOUND:91-20-3 "CAS Registry Number" xref: KEGG COMPOUND:C00829 "KEGG COMPOUND" xref: ChEBI:c0333 "UM-BBD compID" is_a: CHEBI:35426 is_a: CHEBI:25477 [Term] id: CHEBI:35455 name: 1-naphthyl isothiocyanate synonym: "1-Naphthylisothiocyanate" RELATED [ChemIDplus:] synonym: "1-isothiocyanatonaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "ANIT" RELATED [ChemIDplus:] synonym: "alpha-Naphthyl isothiocyanate" RELATED [ChemIDplus:] synonym: "S=C=Nc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:551-06-4 "CAS Registry Number" xref: Beilstein:637868 "Beilstein Registry Number" is_a: CHEBI:24927 relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:24852 [Term] id: CHEBI:35008 name: tetralin synonym: "1,2,3,4-Tetrahydronaphthalene" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetralin" EXACT [KEGG COMPOUND:] synonym: "benzocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene 1,2,3,4-tetrahydride" RELATED [ChemIDplus:] synonym: "tetralene" RELATED [NIST Chemistry WebBook:] synonym: "C10H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:119-64-2 "CAS Registry Number" xref: KEGG COMPOUND:119-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:119-64-2 "CAS Registry Number" xref: Beilstein:1446407 "Beilstein Registry Number" xref: Gmelin:3348 "Gmelin Registry Number" xref: KEGG COMPOUND:C14114 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:16482 is_a: CHEBI:35428 is_a: CHEBI:36786 [Term] id: CHEBI:9123 name: sertraline synonym: "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine" RELATED [ChemIDplus:] synonym: "Sertraline" EXACT [KEGG COMPOUND:] synonym: "C17H17Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@H](NC)c2ccccc12)c3ccc(Cl)c(Cl)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5753709 "Beilstein Registry Number" xref: ChemIDplus:79617-96-2 "CAS Registry Number" xref: KEGG COMPOUND:79617-96-2 "CAS Registry Number" xref: KEGG COMPOUND:C07246 "KEGG COMPOUND" xref: KEGG DRUG:D02360 "KEGG DRUG" relationship: has_parent_hydride CHEBI:35008 is_a: CHEBI:36786 is_a: CHEBI:35469 [Term] id: CHEBI:37880 name: 1,2,3,4-tetrahydronaphthalenediol synonym: "1,2,3,4-tetrahydronaphthalenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:35008 [Term] id: CHEBI:37879 name: 1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1Cc2ccccc2CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:2503837 "Beilstein Registry Number" is_a: CHEBI:37880 [Term] id: CHEBI:37881 name: cis-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-tetrahydronaphthalene-cis-2,3-diol" RELATED [NIST Chemistry WebBook:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+" RELATED InChI [ChEBI:] xref: Beilstein:1871635 "Beilstein Registry Number" xref: NIST Chemistry WebBook:35583-15-4 "CAS Registry Number" is_a: CHEBI:37879 [Term] id: CHEBI:7444 name: nadolol synonym: "(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Corgard" RELATED [ChemIDplus:] synonym: "Nadolol" EXACT [ChemIDplus:] synonym: "Solgol" RELATED [ChEBI:] synonym: "C17H27NO4" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2508986 "Beilstein Registry Number" xref: ChemIDplus:42200-33-9 "CAS Registry Number" xref: NIST Chemistry WebBook:42200-33-9 "CAS Registry Number" xref: KEGG DRUG:D00432 "KEGG DRUG" relationship: has_functional_parent CHEBI:37881 is_a: CHEBI:35530 [Term] id: CHEBI:37884 name: trans-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "rel-(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37879 [Term] id: CHEBI:37883 name: (2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1Cc2ccccc2C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2503838 "Beilstein Registry Number" is_a: CHEBI:37884 relationship: is_enantiomer_of CHEBI:37882 [Term] id: CHEBI:37882 name: (2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol synonym: "(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1Cc2ccccc2C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1953006 "Beilstein Registry Number" is_a: CHEBI:37884 relationship: is_enantiomer_of CHEBI:37883 [Term] id: CHEBI:6438 name: levobunolol synonym: "(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChemIDplus:] synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Levobunolol" EXACT [KEGG COMPOUND:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:47141-42-4 "CAS Registry Number" xref: KEGG COMPOUND:47141-42-4 "CAS Registry Number" xref: Beilstein:6484587 "Beilstein Registry Number" xref: KEGG COMPOUND:C07914 "KEGG COMPOUND" is_a: CHEBI:39456 relationship: has_parent_hydride CHEBI:35008 relationship: is_part_of CHEBI:6439 [Term] id: CHEBI:30268 name: dihydrolevobunolol synonym: "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H27NO3" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6415212 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:6438 [Term] id: CHEBI:16945 name: scytalone alt_id: CHEBI:9064 alt_id: CHEBI:15069 alt_id: CHEBI:26615 synonym: "3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone" RELATED [KEGG COMPOUND:] synonym: "Scytalone" EXACT [KEGG COMPOUND:] synonym: "scytalone" EXACT [IntEnz:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CC(=O)c2c(O)cc(O)cc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:49598-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C00779 "KEGG COMPOUND" xref: ChemIDplus:49598-85-8 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35008 [Term] id: CHEBI:48650 name: 1,5-dimethyltetralin synonym: "1,2,3,4-tetrahydro-1,5-dimethylnaphthalene" RELATED [ChEBI:] synonym: "1,5-DMT" RELATED [Patent:] synonym: "1,5-dimethyl-1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "CC1CCCc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:21564-91-0 "CAS Registry Number" xref: Beilstein:3233494 "Beilstein Registry Number" xref: Patent:EP1849758 "Patent" relationship: has_parent_hydride CHEBI:35008 [Term] id: CHEBI:48853 name: dimethylnaphthalene is_a: CHEBI:25477 relationship: has_functional_parent CHEBI:16482 [Term] id: CHEBI:48615 name: 2,3-dimethylnaphthalene synonym: "2,3-DMN" RELATED [Patent:] synonym: "2,3-dimethylnaphthalene" EXACT [ChEBI:] synonym: "Guajen" RELATED [ChemIDplus:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2ccccc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1852621 "Beilstein Registry Number" xref: ChemIDplus:581-40-8 "CAS Registry Number" xref: NIST Chemistry WebBook:581-40-8 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48614 name: 1,3-dimethylnaphthalene synonym: "1,3-DMN" RELATED [Patent:] synonym: "1,3-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039378 "Beilstein Registry Number" xref: ChemIDplus:575-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:575-41-7 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48612 name: 1,7-dimethylnaphthalene synonym: "1,7-DMN" RELATED [Patent:] synonym: "1,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2cccc(C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039377 "Beilstein Registry Number" xref: ChemIDplus:575-37-1 "CAS Registry Number" xref: NIST Chemistry WebBook:575-37-1 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48610 name: 1,8-dimethylnaphthalene synonym: "1,8-DMN" RELATED [Patent:] synonym: "1,8-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2cccc(C)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039841 "Beilstein Registry Number" xref: ChemIDplus:569-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:569-41-5 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48609 name: 1,4-dimethylnaphthalene synonym: "1,4-DMN" RELATED [Patent:] synonym: "1,4-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(C)c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039842 "Beilstein Registry Number" xref: ChemIDplus:571-58-4 "CAS Registry Number" xref: NIST Chemistry WebBook:571-58-4 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:34052 name: 1,2-dimethylnaphthalene synonym: "1,2-DMN" RELATED [Patent:] synonym: "1,2-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "1,2-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Cc1ccc2ccccc2c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039376 "Beilstein Registry Number" xref: ChemIDplus:573-98-8 "CAS Registry Number" xref: KEGG COMPOUND:573-98-8 "CAS Registry Number" xref: NIST Chemistry WebBook:573-98-8 "CAS Registry Number" xref: KEGG COMPOUND:C14329 "KEGG COMPOUND" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48608 name: 1,5-dimethylnaphthalene synonym: "1,5-DMN" RELATED [Patent:] synonym: "1,5-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c(C)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2039843 "Beilstein Registry Number" xref: ChemIDplus:571-61-9 "CAS Registry Number" xref: NIST Chemistry WebBook:571-61-9 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:34065 name: 1,6-dimethylnaphthalene synonym: "1,6-DMN" RELATED [Patent:] synonym: "1,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "1,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2c(C)cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1854429 "Beilstein Registry Number" xref: ChemIDplus:575-43-9 "CAS Registry Number" xref: KEGG COMPOUND:575-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:575-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C14217 "KEGG COMPOUND" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:34251 name: 2,6-dimethylnaphthalene synonym: "2,6-DMN" RELATED [Patent:] synonym: "2,6-Dimethylnaphthalene" EXACT [KEGG COMPOUND:] synonym: "2,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc(C)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1903544 "Beilstein Registry Number" xref: KEGG COMPOUND:581-42-0 "CAS Registry Number" xref: NIST Chemistry WebBook:581-42-0 "CAS Registry Number" xref: KEGG COMPOUND:C14330 "KEGG COMPOUND" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:48632 name: 2,7-dimethylnaphthalene synonym: "2,7-DMN" RELATED [Patent:] synonym: "2,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H12" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc2ccc(C)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1852737 "Beilstein Registry Number" xref: ChemIDplus:582-16-1 "CAS Registry Number" xref: NIST Chemistry WebBook:582-16-1 "CAS Registry Number" xref: Patent:EP1852409 "Patent" is_a: CHEBI:48853 [Term] id: CHEBI:31249 name: azulene synonym: "Azulen" RELATED [ChEBI:] synonym: "Azulene" EXACT [KEGG COMPOUND:] synonym: "azulene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopentacycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cccc2cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" RELATED InChI [ChEBI:] xref: Gmelin:102129 "Gmelin Registry Number" xref: ChemIDplus:275-51-4 "CAS Registry Number" xref: KEGG COMPOUND:275-51-4 "CAS Registry Number" xref: NIST Chemistry WebBook:275-51-4 "CAS Registry Number" xref: Beilstein:969517 "Beilstein Registry Number" xref: KEGG COMPOUND:C13392 "KEGG COMPOUND" is_a: CHEBI:35426 is_a: CHEBI:38096 [Term] id: CHEBI:33079 name: biphenylene synonym: "1,1'-biphenylene" RELATED [NIST Chemistry WebBook:] synonym: "biphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutadibenzene" RELATED [ChemIDplus:] synonym: "dibenzocyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "diphenylene" RELATED [ChemIDplus:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c3ccccc-23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:1853759 "Beilstein Registry Number" xref: ChemIDplus:259-79-0 "CAS Registry Number" xref: NIST Chemistry WebBook:259-79-0 "CAS Registry Number" xref: Gmelin:27400 "Gmelin Registry Number" is_a: CHEBI:35296 is_a: CHEBI:37089 [Term] id: CHEBI:28266 name: fluorene alt_id: CHEBI:24058 alt_id: CHEBI:5112 synonym: "9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-biphenylenemethane" RELATED [NIST Chemistry WebBook:] synonym: "Fluoren" RELATED [ChEBI:] synonym: "fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Methylenebiphenyl" RELATED [KEGG COMPOUND:] synonym: "Diphenylenemethane" RELATED [KEGG COMPOUND:] synonym: "Fluorene" EXACT [KEGG COMPOUND:] synonym: "C13H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:1363491 "Beilstein Registry Number" xref: Gmelin:28451 "Gmelin Registry Number" xref: ChemIDplus:86-73-7 "CAS Registry Number" xref: NIST Chemistry WebBook:86-73-7 "CAS Registry Number" xref: ChEBI:c0388 "UM-BBD compID" xref: KEGG COMPOUND:86-73-7 "CAS Registry Number" xref: KEGG COMPOUND:C07715 "KEGG COMPOUND" is_a: CHEBI:35296 is_a: CHEBI:37089 is_a: CHEBI:24059 [Term] id: CHEBI:17356 name: 2-acetamidofluorene alt_id: CHEBI:19431 alt_id: CHEBI:40645 alt_id: CHEBI:981 alt_id: CHEBI:11494 synonym: "2-AAF" RELATED [NIST Chemistry WebBook:] synonym: "2-FAA" RELATED [NIST Chemistry WebBook:] synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-fluoren-2-ylacetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-Acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "N-2-Fluorenylacetamide" RELATED [KEGG COMPOUND:] synonym: "2-acetamidofluorene" EXACT [IntEnz:] synonym: "C15H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:2807677 "Beilstein Registry Number" xref: ChemIDplus:53-96-3 "CAS Registry Number" xref: NIST Chemistry WebBook:53-96-3 "CAS Registry Number" xref: KEGG COMPOUND:53-96-3 "CAS Registry Number" xref: KEGG COMPOUND:C02778 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:28266 is_a: CHEBI:19432 [Term] id: CHEBI:35424 name: 2-acetamidofluorene N-sulfate synonym: "2-acetylaminofluorene N-sulfate" RELATED [ChemIDplus:] synonym: "2-acetylaminofluorene-N-sulfate" RELATED [ChemIDplus:] synonym: "N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid" RELATED [ChEBI:] synonym: "N-(sulfoxy)-2-fluorenylacetamide" RELATED [ChemIDplus:] synonym: "N-sulfonyloxy-2-acetylaminofluorene" RELATED [ChemIDplus:] synonym: "C15H13NO5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:16808-85-8 "CAS Registry Number" xref: Beilstein:6874094 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17356 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:38025 [Term] id: CHEBI:1224 name: 2-nitrofluorene synonym: "2-Nitrofluorene" EXACT [KEGG COMPOUND:] synonym: "2-nitro-9H-fluorene" EXACT IUPAC_NAME [IUPAC:] synonym: "NF" RELATED [KEGG COMPOUND:] synonym: "Nitrofluorene" RELATED [ChemIDplus:] synonym: "C13H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:607-57-8 "CAS Registry Number" xref: KEGG COMPOUND:607-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C10923 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28266 is_a: CHEBI:35716 [Term] id: CHEBI:35641 name: dibenzannulenes synonym: "dibenzannulene" RELATED [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:35642 name: dibenzo[a,d][7]annulene synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "5H-dibenzo[a,d]cycloheptene" RELATED [ChEBI:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "C1c2ccccc2C=Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" RELATED InChI [ChEBI:] is_a: CHEBI:35641 [Term] id: CHEBI:28851 name: phenanthrene alt_id: CHEBI:25951 alt_id: CHEBI:44893 alt_id: CHEBI:8051 synonym: "Phenanthren" RELATED [ChemIDplus:] synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "PHENANTHRENE" EXACT [MSDchem:] synonym: "Phenanthracene" RELATED [KEGG COMPOUND:] synonym: "Phenanthrene" EXACT [KEGG COMPOUND:] synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:1905428 "Beilstein Registry Number" xref: Gmelin:28699 "Gmelin Registry Number" xref: ChemIDplus:85-01-8 "CAS Registry Number" xref: NIST Chemistry WebBook:85-01-8 "CAS Registry Number" xref: ChEBI:c0431 "UM-BBD compID" xref: MSDchem:PEY "MSDchem" xref: KEGG COMPOUND:85-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C11422 "KEGG COMPOUND" is_a: CHEBI:35296 is_a: CHEBI:37089 is_a: CHEBI:25961 [Term] id: CHEBI:39423 name: perfluorophenanthrene synonym: "Phenanthrene,tetracosafluorotetradecahydro-" RELATED [ChemIDplus:] synonym: "tetracosafluorotetradecahydrophenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14F24" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C23F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20" RELATED InChI [ChEBI:] xref: Beilstein:2514226 "Beilstein Registry Number" xref: ChemIDplus:306-91-2 "CAS Registry Number" is_a: CHEBI:37338 is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:28851 [Term] id: CHEBI:35299 name: dibenz[a,h]anthracene alt_id: CHEBI:34684 alt_id: CHEBI:18901 synonym: "DBA" RELATED [ChemIDplus:] synonym: "1,2:5,6-Dibenzanthracene" RELATED [KEGG COMPOUND:] synonym: "Dibenz[a,h]anthracene" EXACT [KEGG COMPOUND:] synonym: "C22H14" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:53-70-3 "CAS Registry Number" xref: NIST Chemistry WebBook:53-70-3 "CAS Registry Number" xref: KEGG COMPOUND:53-70-3 "CAS Registry Number" xref: KEGG COMPOUND:C14325 "KEGG COMPOUND" is_a: CHEBI:35296 is_a: CHEBI:25435 [Term] id: CHEBI:33169 name: nonaphene synonym: "nonaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H22" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H" RELATED InChI [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:33160 name: octaphene synonym: "octaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C34H20" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H" RELATED InChI [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:33155 name: heptaphene synonym: "heptaphene" EXACT [ChEBI:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:222-75-3 "CAS Registry Number" xref: NIST Chemistry WebBook:222-75-3 "CAS Registry Number" xref: Beilstein:2295588 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33151 name: hexaphene synonym: "hexaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:222-78-6 "CAS Registry Number" xref: NIST Chemistry WebBook:222-78-6 "CAS Registry Number" xref: Beilstein:2282895 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33147 name: pentaphene synonym: "2,3:6,7-dibenzphenanthrene" RELATED [ChemIDplus:] synonym: "pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:2051200 "Beilstein Registry Number" xref: ChemIDplus:222-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:222-93-5 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33090 name: picene synonym: "1,2:7,8-dibenzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-benzchrysene" RELATED [ChemIDplus:] synonym: "beta,beta-binaphthyleneethene" RELATED [NIST Chemistry WebBook:] synonym: "picene" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1912414 "Beilstein Registry Number" xref: ChemIDplus:213-46-7 "CAS Registry Number" xref: NIST Chemistry WebBook:213-46-7 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33171 name: tetranaphthylene synonym: "tetranaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H24" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc-3c(cc2c1)-c4cc5ccccc5cc4-c6cc7ccccc7cc6-c8cc9ccccc9cc-38" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-" RELATED InChI [ChEBI:] xref: Beilstein:2548315 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33172 name: octaphenylene synonym: "octaphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C48H32" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c3ccccc3-c4ccccc4-c5ccccc5-c6ccccc6-c7ccccc7-c8ccccc8-c9ccccc-29" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-" RELATED InChI [ChEBI:] xref: Beilstein:2550013 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33154 name: trinaphthylene synonym: "trinaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H18" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3c(cc2c1)c4cc5ccccc5cc4c6cc7ccccc7cc36" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:196-62-3 "CAS Registry Number" xref: Beilstein:2059933 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33149 name: tetraphenylene synonym: "tetraphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c3ccccc3-c4ccccc4-c5ccccc-25" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-" RELATED InChI [ChEBI:] xref: Gmelin:1478560 "Gmelin Registry Number" xref: Beilstein:1970701 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33157 name: hexaphenylene synonym: "C36H24" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c3ccccc3-c4ccccc4-c5ccccc5-c6ccccc6-c7ccccc-27" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H24/c1-2-14-26-25(13-1)27-15-3-4-17-29(27)31-19-7-8-21-33(31)35-23-11-12-24-36(35)34-22-10-9-20-32(34)30-18-6-5-16-28(26)30/h1-24H/b27-25-,28-26-,31-29-,32-30-,35-33-,36-34-" RELATED InChI [ChEBI:] xref: Beilstein:2063796 "Beilstein Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33088 name: tetraphene synonym: "1,2-Benzanthrazen" RELATED [ChemIDplus:] synonym: "1,2-benzanthracene" RELATED [NIST Chemistry WebBook:] synonym: "benz[a]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3c(ccc4ccccc34)cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1909298 "Beilstein Registry Number" xref: Gmelin:244702 "Gmelin Registry Number" xref: ChemIDplus:56-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:56-55-3 "CAS Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33087 name: chrysene synonym: "1,2,5,6-dibenzonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "Chrysen" RELATED [ChEBI:] synonym: "benzo[a]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "chrysene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ccc3c4ccccc4ccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1909297 "Beilstein Registry Number" xref: ChemIDplus:218-01-9 "CAS Registry Number" xref: NIST Chemistry WebBook:218-01-9 "CAS Registry Number" xref: Gmelin:262600 "Gmelin Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:33080 name: triphenylene synonym: "9,10-benzophenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "isochrysene" RELATED [NIST Chemistry WebBook:] synonym: "triphenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)c3ccccc3c4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1342908 "Beilstein Registry Number" xref: ChemIDplus:217-59-4 "CAS Registry Number" xref: NIST Chemistry WebBook:217-59-4 "CAS Registry Number" xref: Gmelin:281369 "Gmelin Registry Number" is_a: CHEBI:35296 [Term] id: CHEBI:48388 name: cyclopenta[l]phenanthrene synonym: "2H-cyclopenta[l]phenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H12" RELATED FORMULA [ChEBI:] synonym: "C1C=C2C(=C1)c3ccccc3-c4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2" RELATED InChI [ChEBI:] is_a: CHEBI:35296 [Term] id: CHEBI:35300 name: ortho- and peri-fused polycyclic arenes synonym: "ortho- and peri-fused polycyclic arene" RELATED [ChEBI:] is_a: CHEBI:33639 is_a: CHEBI:33848 [Term] id: CHEBI:33081 name: acenaphthylene synonym: "acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopenta[de]naphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "c1cc2C=Cc3cccc(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H" RELATED InChI [ChEBI:] xref: Gmelin:102938 "Gmelin Registry Number" xref: ChemIDplus:208-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:208-96-8 "CAS Registry Number" xref: Beilstein:774092 "Beilstein Registry Number" is_a: CHEBI:35300 is_a: CHEBI:38033 [Term] id: CHEBI:33082 name: phenalene synonym: "1H-benzonaphthene" RELATED [NIST Chemistry WebBook:] synonym: "1H-phenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "perinaphthene" RELATED [NIST Chemistry WebBook:] synonym: "phenalene" EXACT [ChemIDplus:] synonym: "C13H10" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:1858040 "Beilstein Registry Number" xref: ChemIDplus:203-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:203-80-5 "CAS Registry Number" xref: Gmelin:747032 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33083 name: fluoranthene synonym: "benzo[jk]fluorene" RELATED [NIST Chemistry WebBook:] synonym: "fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc-2c(c1)-c3cccc4cccc-2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:1907918 "Beilstein Registry Number" xref: ChemIDplus:206-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:206-44-0 "CAS Registry Number" xref: Gmelin:262216 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:48302 name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene synonym: "7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-bis-(4-octyl-phenyl)-fluoranthen" RELATED [Patent:] synonym: "C56H56Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1ccc(cc1)-c2c(-c3ccc(CCCCCCCC)cc3)c(-c4ccc(Br)cc4)c5-c6cccc7cccc(-c5c2-c8ccc(Br)cc8)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3" RELATED InChI [ChEBI:] xref: Patent:WO206114364 "Patent" relationship: has_parent_hydride CHEBI:33083 [Term] id: CHEBI:48301 name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene synonym: "7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen" RELATED [Patent:] synonym: "C40H24Br2" RELATED FORMULA [ChEBI:] synonym: "Brc1ccc(cc1)-c2c(-c3ccccc3)c(-c4ccccc4)c(-c5ccc(Br)cc5)c6-c7cccc8cccc(-c26)c78" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H" RELATED InChI [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 [Term] id: CHEBI:48303 name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene synonym: "7,10-Bis-(4-bromo-phenyl)-8-nonyl-9-octyl-fluoranthen" RELATED [Patent:] synonym: "7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H48Br2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c3-c4cccc5cccc(-c3c1-c6ccc(Br)cc6)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H48Br2/c1-3-5-7-9-11-13-19-36-37(20-14-12-10-8-6-4-2)42(33-25-29-35(46)30-26-33)44-39-22-16-18-31-17-15-21-38(40(31)39)43(44)41(36)32-23-27-34(45)28-24-32/h15-18,21-30H,3-14,19-20H2,1-2H3" RELATED InChI [ChEBI:] xref: Patent:WO2006114364 "Patent" relationship: has_parent_hydride CHEBI:33083 [Term] id: CHEBI:33085 name: acephenanthrylene synonym: "4,5-benzoacenaphthylene" RELATED [ChemIDplus:] synonym: "acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc3C=Cc4cccc2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:201-06-9 "CAS Registry Number" xref: NIST Chemistry WebBook:201-06-9 "CAS Registry Number" xref: ChemIDplus:2247468 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33086 name: aceanthrylene synonym: "aceanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c3C=Cc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H" RELATED InChI [ChEBI:] xref: Gmelin:1606293 "Gmelin Registry Number" xref: ChemIDplus:202-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:202-03-9 "CAS Registry Number" xref: ChemIDplus:3603293 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:34342 name: 3-methylcholanthrene synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" RELATED [ChemIDplus:] synonym: "20-MC" RELATED [ChemIDplus:] synonym: "20-Methylcholanthrene" RELATED [ChemIDplus:] synonym: "20-Methylcholanthrene" RELATED [NIST Chemistry WebBook:] synonym: "3-MC" RELATED [ChemIDplus:] synonym: "3-MCA" RELATED [ChemIDplus:] synonym: "3-Methylcholanthrene" EXACT [KEGG COMPOUND:] synonym: "3-methyl-1,2-dihydrobenzo[j]aceanthrylene" RELATED [IUPAC:] synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "MC" RELATED [ChemIDplus:] synonym: "MCA" RELATED [ChemIDplus:] synonym: "Methylcholanthrene" RELATED [ChemIDplus:] synonym: "C21H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1913890 "Beilstein Registry Number" xref: ChemIDplus:56-49-5 "CAS Registry Number" xref: KEGG COMPOUND:56-49-5 "CAS Registry Number" xref: NIST Chemistry WebBook:56-49-5 "CAS Registry Number" xref: KEGG COMPOUND:C14470 "KEGG COMPOUND" is_a: CHEBI:35300 [Term] id: CHEBI:34565 name: benzo[b]fluoranthene synonym: "2,3-Benzfluoranthene" RELATED [ChemIDplus:] synonym: "2,3-Benzofluoranthene" RELATED [ChemIDplus:] synonym: "3,4-Benzfluoranthene" RELATED [KEGG COMPOUND:] synonym: "B(b)F" RELATED [ChemIDplus:] synonym: "BF" RELATED [ChEBI:] synonym: "Benzo[b]fluoranthene" EXACT [KEGG COMPOUND:] synonym: "benzo[e]acephenanthrylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc-2c(c1)-c3cccc4c3c-2cc5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1872553 "Beilstein Registry Number" xref: ChemIDplus:205-99-2 "CAS Registry Number" xref: KEGG COMPOUND:205-99-2 "CAS Registry Number" xref: NIST Chemistry WebBook:205-99-2 "CAS Registry Number" xref: KEGG COMPOUND:C14320 "KEGG COMPOUND" is_a: CHEBI:25435 is_a: CHEBI:35300 [Term] id: CHEBI:35861 name: dibenzo[a,l]pyrene synonym: "1,2,3,4-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "1,2,9,10-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "1,2:3,4-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "1,2:9,10-Dibenzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "2,3:4,5-Dibenzopyrene" RELATED [ChemIDplus:] synonym: "4,5,6,7-Dibenzpyrene" RELATED [ChemIDplus:] synonym: "DBP" RELATED [ChEBI:] synonym: "Db(a,l)p" RELATED [ChemIDplus:] synonym: "Dibenzo(d,e,f,p)chrysene" RELATED [ChemIDplus:] synonym: "Dibenzo[def,p]chrysene" RELATED [NIST Chemistry WebBook:] synonym: "naphtho[1,2,3,4-pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:191-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:191-30-0 "CAS Registry Number" xref: Beilstein:2054068 "Beilstein Registry Number" is_a: CHEBI:25435 is_a: CHEBI:35300 [Term] id: CHEBI:29863 name: coronene synonym: "coronene" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabenzobenzene" RELATED [NIST Chemistry WebBook:] synonym: "C24H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:191-07-1 "CAS Registry Number" xref: NIST Chemistry WebBook:191-07-1 "CAS Registry Number" xref: Gmelin:286459 "Gmelin Registry Number" xref: Beilstein:658468 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:29861 name: perylene synonym: "alpha-perylene" RELATED [ChemIDplus:] synonym: "Perylen" RELATED [ChEBI:] synonym: "dibenz[de,kl]anthracene" RELATED [NIST Chemistry WebBook:] synonym: "peri-dinaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "perilene" RELATED [NIST Chemistry WebBook:] synonym: "perylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H" RELATED InChI [ChEBI:] xref: Gmelin:104944 "Gmelin Registry Number" xref: Beilstein:1911335 "Beilstein Registry Number" xref: ChemIDplus:198-55-0 "CAS Registry Number" xref: NIST Chemistry WebBook:198-55-0 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33091 name: ovalene synonym: "ovalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H14" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c9c2c3c%10c4c5c6c7c%10c89" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H" RELATED InChI [ChEBI:] xref: Gmelin:1621193 "Gmelin Registry Number" xref: Beilstein:1893486 "Beilstein Registry Number" xref: ChemIDplus:190-26-1 "CAS Registry Number" xref: NIST Chemistry WebBook:190-26-1 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33159 name: pyranthrene synonym: "pyranthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cc3ccc4cc5c6ccccc6cc7ccc8cc2c3c4c8c57" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:191-13-9 "CAS Registry Number" xref: NIST Chemistry WebBook:191-13-9 "CAS Registry Number" xref: Beilstein:1915988 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33095 name: rubicene synonym: "rubicene" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H14" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)c3cccc4c5c6ccccc6c7cccc(c2c34)c57" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H" RELATED InChI [ChEBI:] xref: Beilstein:1914846 "Beilstein Registry Number" xref: ChemIDplus:197-61-5 "CAS Registry Number" xref: NIST Chemistry WebBook:197-61-5 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33089 name: pleiadene synonym: "benzopleiadiene" RELATED [ChemIDplus:] synonym: "pleiadene" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H12" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cc3cccc4cccc(cc2c1)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1866100 "Beilstein Registry Number" xref: ChemIDplus:206-92-8 "CAS Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:39106 name: pyrene alt_id: CHEBI:34940 alt_id: CHEBI:29860 synonym: "Pyrene" EXACT [KEGG COMPOUND:] synonym: "beta-pyrene" RELATED [NIST Chemistry WebBook:] synonym: "Pyren" RELATED [ChemIDplus:] synonym: "benzo[def]phenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "pyrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cc2ccc3cccc4ccc(c1)c2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:129-00-0 "CAS Registry Number" xref: KEGG COMPOUND:C14335 "KEGG COMPOUND" xref: ChemIDplus:129-00-0 "CAS Registry Number" xref: NIST Chemistry WebBook:129-00-0 "CAS Registry Number" xref: Beilstein:1307225 "Beilstein Registry Number" xref: Gmelin:84203 "Gmelin Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:48519 name: 8H-cyclopenta[a]acenaphthylene synonym: "8H-cyclopenta[a]acenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10" RELATED FORMULA [ChEBI:] synonym: "C1C=C2C(=C1)c3cccc4cccc2c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:2247523 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:32987 name: kekulene synonym: "[12]kekulene" RELATED [ChEBI:] synonym: "C48H24" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c%13cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc2%13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H" RELATED InChI [ChEBI:] xref: Beilstein:2198243 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:49267 name: bisanthene synonym: "Bisanthen" RELATED [ChEBI:] synonym: "phenanthro[1,10,9,8-opqra]perylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H14" RELATED FORMULA [ChEBI:] synonym: "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:190-39-6 "CAS Registry Number" xref: NIST Chemistry WebBook:190-39-6 "CAS Registry Number" xref: Beilstein:2059422 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:29865 name: benzo[a]pyrene alt_id: CHEBI:3045 alt_id: CHEBI:22716 synonym: "3,4-BP" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Benzopyrene" RELATED [NIST Chemistry WebBook:] synonym: "3,4-Benzpyrene" RELATED [NIST Chemistry WebBook:] synonym: "BP" RELATED [NIST Chemistry WebBook:] synonym: "Benzo(a)pyrene" RELATED [ChemIDplus:] synonym: "benzo[def]chrysene" RELATED [ChEBI:] synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzo[a]pyrene" EXACT [KEGG COMPOUND:] synonym: "Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1911333 "Beilstein Registry Number" xref: Gmelin:262573 "Gmelin Registry Number" xref: ChemIDplus:50-32-8 "CAS Registry Number" xref: NIST Chemistry WebBook:50-32-8 "CAS Registry Number" xref: KEGG COMPOUND:50-32-8 "CAS Registry Number" xref: KEGG COMPOUND:C07535 "KEGG COMPOUND" is_a: CHEBI:35300 [Term] id: CHEBI:34567 name: benzo[e]pyrene synonym: "1,2-Benzopyrene" RELATED [ChemIDplus:] synonym: "1,2-Benzpyrene" RELATED [KEGG COMPOUND:] synonym: "4,5-Benzopyrene" RELATED [ChemIDplus:] synonym: "4,5-Benzpyrene" RELATED [ChemIDplus:] synonym: "9,10-Benzpyrene" RELATED [ChemIDplus:] synonym: "B(e)P" RELATED [ChemIDplus:] synonym: "Benzo(e)pyrene" RELATED [ChemIDplus:] synonym: "Benzo(l)pyrene" RELATED [ChemIDplus:] synonym: "Benzo[e]pyrene" EXACT [KEGG COMPOUND:] synonym: "benzo[e]pyrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)c3cccc4ccc5cccc2c5c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:1911334 "Beilstein Registry Number" is_a: CHEBI:35300 is_a: CHEBI:25435 [Term] id: CHEBI:50074 name: terrylene synonym: "Terrylen" RELATED [ChEBI:] synonym: "chalkacene" RELATED [ChemIDplus:] synonym: "tribenzo[de,kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H16" RELATED FORMULA [ChEBI:] synonym: "c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:188-72-7 "CAS Registry Number" xref: NIST Chemistry WebBook:188-72-7 "CAS Registry Number" xref: Beilstein:1890317 "Beilstein Registry Number" is_a: CHEBI:35300 [Term] id: CHEBI:33664 name: monocyclic hydrocarbons synonym: "monocyclic hydrocarbon" RELATED [ChEBI:] synonym: "monocyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33663 [Term] id: CHEBI:33662 name: annulenes def: "Mancude monocyclic hydrocarbons without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms." [] synonym: "annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "annulenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33664 [Term] id: CHEBI:37519 name: cycloheptatriene synonym: "1,3,5-cycloheptatriene" RELATED [NIST Chemistry WebBook:] synonym: "1H-[7]annulene" RELATED [IUPAC:] synonym: "Cycloheptatrien" RELATED [ChEBI:] synonym: "Tropyliden" RELATED [ChEBI:] synonym: "Zykloheptatrien" RELATED [ChEBI:] synonym: "cyclohepta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloheptatriene" EXACT [ChemIDplus:] synonym: "tropilidene" RELATED [ChemIDplus:] synonym: "tropilidine" RELATED [ChemIDplus:] synonym: "C7H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2" RELATED InChI [ChEBI:] xref: Gmelin:1943 "Gmelin Registry Number" xref: Beilstein:506066 "Beilstein Registry Number" xref: ChemIDplus:544-25-2 "CAS Registry Number" xref: NIST Chemistry WebBook:544-25-2 "CAS Registry Number" is_a: CHEBI:33662 [Term] id: CHEBI:47033 name: antiaromatic annulenes is_a: CHEBI:33662 [Term] id: CHEBI:33657 name: cyclobuta-1,3-diene synonym: "cyclobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclobutadiene" RELATED [NIST Chemistry WebBook:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1120-53-2 "CAS Registry Number" xref: Beilstein:1846716 "Beilstein Registry Number" xref: Gmelin:322920 "Gmelin Registry Number" is_a: CHEBI:47033 [Term] id: CHEBI:47034 name: [8]annulene synonym: "C1=CC=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-" RELATED InChI [ChEBI:] is_a: CHEBI:47033 [Term] id: CHEBI:23453 name: cycloalkanes def: "Saturated monocyclic hydrocarbons (with or without side chains)." [] synonym: "Zyklan" RELATED [ChEBI:] synonym: "Zykloalkan" RELATED [ChEBI:] synonym: "Zykloparaffin" RELATED [ChEBI:] synonym: "cyclane" RELATED [ChEBI:] synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "cycloparaffin" RELATED [ChEBI:] is_a: CHEBI:33654 is_a: CHEBI:33664 [Term] id: CHEBI:23452 name: cycloalkane antibiotics is_a: CHEBI:23453 is_a: CHEBI:22309 [Term] id: CHEBI:29005 name: cyclohexane alt_id: CHEBI:4009 alt_id: CHEBI:41506 alt_id: CHEBI:23472 synonym: "Zyklohexan" RELATED [ChEBI:] synonym: "cyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylene" RELATED [NIST Chemistry WebBook:] synonym: "hexanaphthene" RELATED [NIST Chemistry WebBook:] synonym: "Cyclohexane" EXACT [KEGG COMPOUND:] synonym: "CYCLOHEXANE" EXACT [MSDchem:] synonym: "C6H12" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:110-82-7 "CAS Registry Number" xref: NIST Chemistry WebBook:110-82-7 "CAS Registry Number" xref: Gmelin:1662 "Gmelin Registry Number" xref: Beilstein:1900225 "Beilstein Registry Number" xref: KEGG COMPOUND:110-82-7 "CAS Registry Number" xref: KEGG COMPOUND:C11249 "KEGG COMPOUND" xref: MSDchem:CHX "MSDchem" is_a: CHEBI:23453 [Term] id: CHEBI:30377 name: cyclobutane synonym: "cyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] synonym: "C1CCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8/c1-2-4-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:1900183 "Beilstein Registry Number" xref: ChemIDplus:287-23-0 "CAS Registry Number" xref: NIST Chemistry WebBook:287-23-0 "CAS Registry Number" xref: Gmelin:81684 "Gmelin Registry Number" is_a: CHEBI:23453 [Term] id: CHEBI:31007 name: octafluorocyclobutane synonym: "1,1,2,2,3,3,4,4-octafluorocyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "Freon 318" RELATED [NIST Chemistry WebBook:] synonym: "Freon C 318" RELATED [NIST Chemistry WebBook:] synonym: "Freon C-318" RELATED [ChemIDplus:] synonym: "octafluorocyclobutane" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluorocyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "C4F8" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" RELATED InChI [ChEBI:] xref: ChemIDplus:115-25-3 "CAS Registry Number" xref: NIST Chemistry WebBook:115-25-3 "CAS Registry Number" xref: Gmelin:131113 "Gmelin Registry Number" xref: Beilstein:1909266 "Beilstein Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:30377 [Term] id: CHEBI:23492 name: cyclopentane synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC:] synonym: "pentamethylene" RELATED [NIST Chemistry WebBook:] synonym: "C5H10" RELATED FORMULA [ChEBI:] synonym: "C1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:287-92-3 "CAS Registry Number" xref: NIST Chemistry WebBook:287-92-3 "CAS Registry Number" is_a: CHEBI:23453 [Term] id: CHEBI:37615 name: 1-heptyl-2-octylcyclopentane synonym: "CCCCCCCCC1CCCC1CCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:23453 relationship: has_parent_hydride CHEBI:23492 [Term] id: CHEBI:33022 name: prostane synonym: "(1S,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "prostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35507 is_a: CHEBI:37615 [Term] id: CHEBI:33023 name: 8beta-prostane synonym: "(1R,2S)-1-heptyl-2-octylcyclopentane" RELATED [IUPAC:] synonym: "(8beta)-prostane" RELATED [ChemIDplus:] synonym: "8-isoprostane" RELATED [ChemIDplus:] synonym: "8beta-prostane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H40" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:155976-51-5 "CAS Registry Number" is_a: CHEBI:37615 [Term] id: CHEBI:30365 name: cyclopropane synonym: "Cyclopropan" RELATED [ChEBI:] synonym: "Zyklopropan" RELATED [ChEBI:] synonym: "cyclopropane" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopropanum" RELATED [ChemIDplus:] synonym: "trimethylene" RELATED [NIST Chemistry WebBook:] synonym: "C3H6" RELATED FORMULA [ChEBI:] synonym: "C1CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6/c1-2-3-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:605256 "Beilstein Registry Number" xref: Gmelin:635 "Gmelin Registry Number" xref: ChemIDplus:75-19-4 "CAS Registry Number" xref: NIST Chemistry WebBook:75-19-4 "CAS Registry Number" is_a: CHEBI:23453 is_a: CHEBI:38870 [Term] id: CHEBI:33666 name: polycyclic hydrocarbons synonym: "polycyclic hydrocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "polycyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33663 is_a: CHEBI:35294 [Term] id: CHEBI:35713 name: polycyclic alkanes def: "Polycyclic saturated hydrocarbons." [] synonym: "polycyclic alkane" RELATED [ChEBI:] synonym: "polycycloalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "von Baeyer hydrocarbons" RELATED [IUPAC:] is_a: CHEBI:33666 [Term] id: CHEBI:40519 name: adamantane alt_id: CHEBI:33183 alt_id: CHEBI:40514 synonym: "Adamantan" RELATED [ChEBI:] synonym: "adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "ADAMANTANE" EXACT [MSDchem:] synonym: "C10H16" RELATED FORMULA [ChemIDplus:] synonym: "C1C2CC3CC1CC(C2)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1901173 "Beilstein Registry Number" xref: Gmelin:26963 "Gmelin Registry Number" xref: ChemIDplus:281-23-2 "CAS Registry Number" xref: NIST Chemistry WebBook:281-23-2 "CAS Registry Number" xref: MSDchem:ADM "MSDchem" is_a: CHEBI:35713 [Term] id: CHEBI:47900 name: 1,3-dimethyladamantane synonym: "1,3-dimethyladamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dimethyltricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "C12H20" RELATED FORMULA [ChEBI:] synonym: "CC12CC3CC(C1)CC(C)(C3)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1849176 "Beilstein Registry Number" xref: ChemIDplus:702-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:702-79-4 "CAS Registry Number" is_a: CHEBI:35713 relationship: has_parent_hydride CHEBI:40519 [Term] id: CHEBI:39007 name: perfluoro-1,3-dimethyladamantane synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "F-1,3-DMA" RELATED [ChemIDplus:] synonym: "F-1,3-dimethyladamantane" RELATED [ChEBI:] synonym: "FDMA" RELATED [ChEBI:] synonym: "bis(trifluoromethyl)tetradecafluoroadamantane" RELATED [ChemIDplus:] synonym: "fluoro-1,3-dimethyloadamantane" RELATED [ChemIDplus:] synonym: "C12F20" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26" RELATED InChI [ChEBI:] xref: Beilstein:2196156 "Beilstein Registry Number" xref: ChemIDplus:36481-20-6 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_functional_parent CHEBI:47900 [Term] id: CHEBI:39002 name: perfluoroadamantane synonym: "1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluorotricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "F-adamantane" RELATED [ChEBI:] synonym: "FA" RELATED [ChEBI:] synonym: "hexadecafluoroadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecafluorotricyclo(3.3.1.1(3,7))decane" RELATED [ChemIDplus:] synonym: "C10F16" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] xref: Beilstein:4573810 "Beilstein Registry Number" xref: ChemIDplus:69064-33-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:40519 is_a: CHEBI:38824 [Term] id: CHEBI:39004 name: 1-methyladamantane synonym: "C11H18" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "CC12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1848696 "Beilstein Registry Number" xref: ChemIDplus:768-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:768-91-2 "CAS Registry Number" is_a: CHEBI:35713 relationship: has_parent_hydride CHEBI:40519 [Term] id: CHEBI:39003 name: perfluoro-1-methyladamantane synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "FMA" RELATED [ChEBI:] synonym: "Tricyclo(3.3.1.1(3,7))decane,1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)-" RELATED [ChemIDplus:] synonym: "perfluoromethyladamantane" RELATED [ChEBI:] synonym: "C11F18" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24" RELATED InChI [ChEBI:] xref: Beilstein:2315298 "Beilstein Registry Number" xref: ChemIDplus:60096-00-6 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_functional_parent CHEBI:39004 [Term] id: CHEBI:33612 name: polyhedranes def: "Polycyclic hydrocarbons of the (CH)n series having skeletons corresponding to the regular and semiregular geometrical solids." [] synonym: "polyhedrane" EXACT IUPAC_NAME [IUPAC:] synonym: "polyhedranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33640 is_a: CHEBI:35713 [Term] id: CHEBI:33014 name: cubane synonym: "cubane" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane" RELATED [IUPAC:] synonym: "C8H8" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C1C5C2C3C45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:1901366 "Beilstein Registry Number" xref: NIST Chemistry WebBook:277-10-1 "CAS Registry Number" xref: Gmelin:362982 "Gmelin Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:33013 name: dodecahedrane synonym: "(C20-Ih)[5]fullerane" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecahedrane" EXACT [NIST Chemistry WebBook:] synonym: "hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane" RELATED [IUPAC:] synonym: "C20H20" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1C6C7C2C8C3C9C4C%10C5C6C%11C7C8C9C%10%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H" RELATED InChI [ChEBI:] xref: Gmelin:1326921 "Gmelin Registry Number" xref: Beilstein:1880116 "Beilstein Registry Number" xref: ChemIDplus:4493-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:4493-23-6 "CAS Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:36549 name: tetrahedrane synonym: "tricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C12C3C1C23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4/c1-2-3(1)4(1)2/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:2035811 "Beilstein Registry Number" is_a: CHEBI:33612 [Term] id: CHEBI:36551 name: tetra-tert-butyltetrahedrane synonym: "1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetra-tert-butyltetrahedrane" EXACT [NIST Chemistry WebBook:] synonym: "tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane" RELATED [NIST Chemistry WebBook:] synonym: "C20H36" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3" RELATED InChI [ChEBI:] xref: Beilstein:1934041 "Beilstein Registry Number" xref: NIST Chemistry WebBook:66809-06-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36549 [Term] id: CHEBI:38223 name: diamantane synonym: "congressane" RELATED [ChemIDplus:] synonym: "decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene" RELATED [ChemIDplus:] synonym: "diadamantane" RELATED [NIST Chemistry WebBook:] synonym: "pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20" RELATED FORMULA [ChEBI:] synonym: "C1C2CC3C4CC5CC(C14)C(C2)C3C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1904934 "Beilstein Registry Number" xref: ChemIDplus:2292-79-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2292-79-7 "CAS Registry Number" is_a: CHEBI:33640 is_a: CHEBI:35713 [Term] id: CHEBI:33665 name: arynes def: "An aryne is a hydrocarbon derived from an arene by abstraction of two hydrogen atoms from adjacent carbon atoms. Arynes are commonly represented with a formal triple bond." [] synonym: "1,2-didehydroarene" RELATED [IUPAC:] synonym: "aryne" EXACT IUPAC_NAME [IUPAC:] synonym: "arynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33663 is_a: CHEBI:33659 [Term] id: CHEBI:33668 name: 1,2-didehydrobenzene synonym: "1,2-benzyne" RELATED [ChemIDplus:] synonym: "1,2-didehydrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-cyclohexadien-5-yne" RELATED [ChemIDplus:] synonym: "o-benzyne" RELATED [ChemIDplus:] synonym: "benzyne" RELATED [NIST Chemistry WebBook:] synonym: "cyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] synonym: "c1cc[c]#[c]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:1071221 "Beilstein Registry Number" xref: Gmelin:277764 "Gmelin Registry Number" xref: ChemIDplus:462-80-6 "CAS Registry Number" xref: NIST Chemistry WebBook:462-80-6 "CAS Registry Number" is_a: CHEBI:33667 is_a: CHEBI:33665 [Term] id: CHEBI:33826 name: 1-methoxycyclohexa-1,3-dien-5-yne synonym: "1-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC=CC#C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:4369639 "Beilstein Registry Number" is_a: CHEBI:33667 relationship: has_parent_hydride CHEBI:33668 [Term] id: CHEBI:33831 name: 2-methoxycyclohexa-1,3-dien-5-yne synonym: "2-methoxycyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O" RELATED FORMULA [ChEBI:] synonym: "COC1=CC#CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2960074 "Beilstein Registry Number" is_a: CHEBI:33667 relationship: has_parent_hydride CHEBI:33668 [Term] id: CHEBI:33471 name: hydrocarbylene groups def: "Divalent groups formed by removing two hydrogen atoms from a hydrocarbon, the free valencies of which are not engaged in a double bond." [] synonym: "groupe hydrocarbylene" RELATED [IUPAC:] synonym: "hydrocarbylene group" RELATED [IUPAC:] synonym: "hydrocarbylene groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33247 relationship: is_substituent_group_from CHEBI:24632 [Term] id: CHEBI:33339 name: arylene groups def: "Bivalent groups derived from arenes by removal of a hydrogen atom from each of two ring carbon atoms." [] synonym: "arenediyl groups" RELATED [IUPAC:] synonym: "arylene group" RELATED [IUPAC:] synonym: "arylene groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe arylene" RELATED [IUPAC:] is_a: CHEBI:33247 is_a: CHEBI:33471 [Term] id: CHEBI:30790 name: phenylene group synonym: "-C6H4-" RELATED [IUPAC:] synonym: "phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33339 [Term] id: CHEBI:35448 name: 1,2-phenylene group synonym: "1,2-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-phenylene" RELATED [ChEBI:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:35449 name: 1,3-phenylene group synonym: "1,3-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "m-phenylene" RELATED [ChEBI:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:35450 name: 1,4-phenylene group synonym: "1,4-phenylene" EXACT IUPAC_NAME [IUPAC:] synonym: "p-phenylene" RELATED [ChEBI:] synonym: "C6H4" RELATED FORMULA [ChEBI:] is_a: CHEBI:30790 [Term] id: CHEBI:33474 name: hydrocarbylidyne groups def: "Trivalent groups, RC#, formed by removing three hydrogen atoms from the same carbon atom of a hydrocarbon, the free valencies of which are engaged in a triple bond." [] synonym: "RC#" RELATED [IUPAC:] synonym: "groupe hydrocarbylidyne" RELATED [IUPAC:] synonym: "hydrocarbylidyne group" RELATED [IUPAC:] synonym: "hydrocarbylidyne groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33247 relationship: is_substituent_group_from CHEBI:24632 [Term] id: CHEBI:35507 name: natural product fundamental parents is_a: CHEBI:33245 [Term] id: CHEBI:35506 name: alkaloid fundamental parents is_a: CHEBI:35507 [Term] id: CHEBI:35615 name: tropane synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropane" RELATED [NIST Chemistry WebBook:] synonym: "2,3-dihydro-8-methylnortropidine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-8-azabicyclo[3.2.1]octane" RELATED [NIST Chemistry WebBook:] synonym: "tropane" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15N" RELATED FORMULA [ChEBI:] synonym: "CN1[C@H]2CCC[C@@H]1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" RELATED InChI [ChEBI:] xref: ChemIDplus:529-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:529-17-9 "CAS Registry Number" xref: Beilstein:6379695 "Beilstein Registry Number" is_a: CHEBI:35506 is_a: CHEBI:38295 is_a: CHEBI:37332 is_a: CHEBI:38419 [Term] id: CHEBI:31389 name: chelidonine synonym: "(+)-chelidonine" RELATED [ChemIDplus:] synonym: "Chelidonin" RELATED [ChemIDplus:] synonym: "Chelidonine" EXACT [KEGG COMPOUND:] synonym: "Helidonine" RELATED [ChemIDplus:] synonym: "Khelidonin" RELATED [ChemIDplus:] synonym: "Stylophorin" RELATED [ChemIDplus:] synonym: "chelidonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc5c6OCOc6ccc25" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4275089 "Beilstein Registry Number" xref: ChemIDplus:476-32-4 "CAS Registry Number" xref: KEGG COMPOUND:476-32-4 "CAS Registry Number" xref: Beilstein:97913 "Beilstein Registry Number" xref: KEGG COMPOUND:C12242 "KEGG COMPOUND" is_a: CHEBI:35506 is_a: CHEBI:38517 [Term] id: CHEBI:35920 name: berbaman synonym: "berbaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35506 is_a: CHEBI:38515 is_a: CHEBI:22750 is_a: CHEBI:26901 [Term] id: CHEBI:6566 name: lunarine synonym: "Lunarine" EXACT [KEGG COMPOUND:] synonym: "lunarine" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H31N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)CC[C@@]13\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c4ccc(O2)c3c4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1/f/h27-28H" RELATED InChI [ChEBI:] xref: ChemIDplus:24185-51-1 "CAS Registry Number" xref: KEGG COMPOUND:24185-51-1 "CAS Registry Number" xref: Beilstein:62985 "Beilstein Registry Number" xref: KEGG COMPOUND:C10603 "KEGG COMPOUND" is_a: CHEBI:35506 is_a: CHEBI:38524 [Term] id: CHEBI:36330 name: senecionan synonym: "(3Z,5R,6S,14aR,14bR)-3-ethylidene-5,6-dimethyl-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine" RELATED [IUPAC:] synonym: "senecionan" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29NO2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1\\CO[C@]2([H])CCN3CC=C(COC[C@@H](C)[C@H](C)C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35506 is_a: CHEBI:38521 [Term] id: CHEBI:9107 name: senecionine synonym: "12-hydroxysenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Senecionin" RELATED [ChemIDplus:] synonym: "Senecionine" EXACT [KEGG COMPOUND:] synonym: "aureine" RELATED [ChemIDplus:] synonym: "C18H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:130-01-8 "CAS Registry Number" xref: KEGG COMPOUND:130-01-8 "CAS Registry Number" xref: Beilstein:8162955 "Beilstein Registry Number" xref: Beilstein:934445 "Beilstein Registry Number" xref: Beilstein:94450 "Beilstein Registry Number" xref: KEGG COMPOUND:C06176 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36330 [Term] id: CHEBI:38482 name: indole alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:38484 name: ergoline alt_id: CHEBI:35503 alt_id: CHEBI:23326 synonym: "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline" RELATED [IUPAC:] synonym: "ergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H16N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:478-88-6 "CAS Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 is_a: CHEBI:23943 [Term] id: CHEBI:2215 name: 6-methylergoline synonym: "6-Methylergoline" EXACT [KEGG COMPOUND:] synonym: "6-methylergoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H18N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:109922-46-5 "CAS Registry Number" xref: Beilstein:4255779 "Beilstein Registry Number" xref: Beilstein:4461333 "Beilstein Registry Number" xref: KEGG COMPOUND:C07540 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38484 [Term] id: CHEBI:6604 name: lysergic acid synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid" RELATED [ChemIDplus:] synonym: "Lysergic acid" EXACT [KEGG COMPOUND:] synonym: "C16H16N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:82-58-6 "CAS Registry Number" xref: KEGG COMPOUND:82-58-6 "CAS Registry Number" xref: Beilstein:90713 "Beilstein Registry Number" xref: KEGG COMPOUND:C07541 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:2215 [Term] id: CHEBI:4820 name: ergocornine relationship: has_parent_hydride CHEBI:38484 [Term] id: CHEBI:34502 name: 9,10-dihydroergocornine methanesulfonate relationship: has_functional_parent CHEBI:4820 is_a: CHEBI:38037 [Term] id: CHEBI:4819 name: lysergamide synonym: "(+)-lysergamide" RELATED [ChemIDplus:] synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-didehydro-6-methylergoline-8beta-carboxamide" RELATED [ChEBI:] synonym: "Ergine" RELATED [KEGG COMPOUND:] synonym: "Lysergamide" EXACT [KEGG COMPOUND:] synonym: "lysergic acid amide" RELATED [ChemIDplus:] synonym: "C16H17N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1/f/h17H2" RELATED InChI [ChEBI:] xref: ChemIDplus:478-94-4 "CAS Registry Number" xref: KEGG COMPOUND:478-94-4 "CAS Registry Number" xref: Beilstein:90708 "Beilstein Registry Number" xref: KEGG COMPOUND:C09160 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38484 [Term] id: CHEBI:6605 name: lysergic acid diethylamide synonym: "(+)-LSD" RELATED [NIST Chemistry WebBook:] synonym: "(8R)-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-diethyl-(+)-lysergamide" RELATED [NIST Chemistry WebBook:] synonym: "N,N-diethyl-D-lysergamide" RELATED [ChemIDplus:] synonym: "N,N-diethyllysergamide" RELATED [NIST Chemistry WebBook:] synonym: "D-lysergic acid diethylamide" RELATED [ChemIDplus:] synonym: "LSD" RELATED [KEGG COMPOUND:] synonym: "LSD 25" RELATED [NIST Chemistry WebBook:] synonym: "Lysergic acid diethylamide" EXACT [KEGG COMPOUND:] synonym: "Lysergide" RELATED [KEGG COMPOUND:] synonym: "Lysergsaeurediaethylamid" RELATED [ChEBI:] synonym: "Lysergsaeurediethylamid" RELATED [ChEBI:] synonym: "C20H25N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:50-37-3 "CAS Registry Number" xref: KEGG COMPOUND:50-37-3 "CAS Registry Number" xref: NIST Chemistry WebBook:50-37-3 "CAS Registry Number" xref: Beilstein:94179 "Beilstein Registry Number" xref: KEGG COMPOUND:C07542 "KEGG COMPOUND" is_a: CHEBI:35499 relationship: has_functional_parent CHEBI:4819 [Term] id: CHEBI:36337 name: strychnidine synonym: "strychnidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCN3c4ccccc4[C@]56CCN7CC(=CCO1)[C@]([H])(C[C@@]57[H])[C@]2([H])[C@]36[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:44534 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 is_a: CHEBI:38514 is_a: CHEBI:26509 [Term] id: CHEBI:28973 name: strychnine alt_id: CHEBI:26795 alt_id: CHEBI:9293 synonym: "Strychnin" RELATED [ChemIDplus:] synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Strychnine" EXACT [KEGG COMPOUND:] synonym: "C21H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(=O)N3c4ccccc4[C@]56CCN7CC(=CCO1)[C@]([H])(C[C@@]57[H])[C@]2([H])[C@]36[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:117894 "Gmelin Registry Number" xref: Beilstein:52979 "Beilstein Registry Number" xref: ChemIDplus:57-24-9 "CAS Registry Number" xref: NIST Chemistry WebBook:57-24-9 "CAS Registry Number" xref: KEGG COMPOUND:57-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C06522 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36337 is_a: CHEBI:33289 [Term] id: CHEBI:35654 name: corynoxan synonym: "corynoxan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H28N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]23CNc4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35653 name: corynan synonym: "(2S,3R,12bS)-2,3-diethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine" RELATED [ChEBI:] synonym: "corynan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc3c2[nH]c4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:89894 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:27776 name: geissospermine alt_id: CHEBI:5284 alt_id: CHEBI:24203 relationship: has_parent_hydride CHEBI:35653 relationship: has_parent_hydride CHEBI:33637 [Term] id: CHEBI:5853 name: ibogamine synonym: "Ibogamine" EXACT [KEGG COMPOUND:] synonym: "ibogamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc4c2[nH]c5ccccc45)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:26631 "Beilstein Registry Number" xref: ChemIDplus:481-87-8 "CAS Registry Number" xref: KEGG COMPOUND:481-87-8 "CAS Registry Number" xref: Beilstein:5753131 "Beilstein Registry Number" xref: KEGG COMPOUND:C09215 "KEGG COMPOUND" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35644 name: eburnamenine synonym: "eburnamenine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N3CCC[C@]1(CC)C=Cn4c2c(CC3)c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:34697 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35638 name: 18-oxayohimban synonym: "(4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine" RELATED [IUPAC:] synonym: "18-oxayohimban" EXACT IUPAC_NAME [IUPAC:] synonym: "oxayohimban" RELATED [IUPAC:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCOC[C@@]1([H])CN3CCc4c([nH]c5ccccc45)[C@]3([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:9119 name: serpentine def: "An alkaloid purified from roots of Rauvolfia serpentina." [] synonym: "(19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium" RELATED [ChemIDplus:] synonym: "(4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide" RELATED [IUPAC:] synonym: "Serpentine" EXACT [KEGG COMPOUND:] synonym: "Serpentine (alkaloid)" RELATED [KEGG COMPOUND:] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate" RELATED [IUPAC:] synonym: "C21H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18786-24-8 "CAS Registry Number" xref: KEGG COMPOUND:18786-24-8 "CAS Registry Number" xref: Beilstein:5421116 "Beilstein Registry Number" xref: KEGG COMPOUND:C09241 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35638 [Term] id: CHEBI:32185 name: tazettine synonym: "Sekisanin" RELATED [ChemIDplus:] synonym: "Tazettine" EXACT [KEGG COMPOUND:] synonym: "sekisanolin" RELATED [ChemIDplus:] synonym: "sekisanoline" RELATED [ChemIDplus:] synonym: "tazettine" EXACT IUPAC_NAME [IUPAC:] synonym: "ungernine" RELATED [ChemIDplus:] synonym: "C18H21NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](OC)C=C[C@]13c4cc5OCOc5cc4CO[C@]3(O)CN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:507-79-9 "CAS Registry Number" xref: KEGG COMPOUND:507-79-9 "CAS Registry Number" xref: Beilstein:96615 "Beilstein Registry Number" xref: KEGG COMPOUND:C12179 "KEGG COMPOUND" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:36312 name: sarpagan synonym: "sarpagan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(C)[C@@]2([H])Cc4c3[nH]c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:759382 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:9036 name: sarpagine synonym: "10,17-sarpagandiol" RELATED [ChemIDplus:] synonym: "Sarpagine" EXACT [KEGG COMPOUND:] synonym: "raupin" RELATED [ChemIDplus:] synonym: "sarpagan-10,17-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc4c3[nH]c5ccc(O)cc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:482-68-8 "CAS Registry Number" xref: KEGG COMPOUND:482-68-8 "CAS Registry Number" xref: Beilstein:9293389 "Beilstein Registry Number" xref: KEGG COMPOUND:C09239 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36312 [Term] id: CHEBI:16060 name: 10-deoxysarpagine alt_id: CHEBI:696 alt_id: CHEBI:11301 synonym: "sarpagan-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-Deoxysarpagine" EXACT [KEGG COMPOUND:] synonym: "Sarpagan-17-ol" RELATED [KEGG COMPOUND:] synonym: "10-deoxysarpagine" EXACT [IntEnz:] synonym: "C19H22N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc4c3[nH]c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:604-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C11635 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:9036 [Term] id: CHEBI:36081 name: kopsan synonym: "kopsan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCC[C@]14CC[C@]56Nc7ccccc7[C@]25[C@@H](C[C@@H]6C4)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14+,17+,18-,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:758913 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35948 name: curan synonym: "curan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H]3N(CC[C@]34[C@@H](Nc5ccccc45)[C@@H]1C)C[C@H]2CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:891201 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35918 name: aspidofractinine synonym: "aspidofractinine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCCC14CCC5(CC4)Nc6ccccc6[C@]25CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1589859 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35917 name: alstophyllan synonym: "alstophyllan" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc4c1n(C)c5ccccc45)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5410712 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35916 name: akuammilan synonym: "akuammilan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])[C@@]4([H])C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12-,14-,17+,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:755909 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:37673 name: ajmalan alt_id: CHEBI:22274 alt_id: CHEBI:35913 synonym: "ajmalan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]4C[C@@]5(C[C@@H]24)c6ccccc6N(C)[C@@]35[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14+,17+,18+,19+,20+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:893162 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:28462 name: ajmaline alt_id: CHEBI:22275 alt_id: CHEBI:2525 synonym: "(+)-Ajmaline" RELATED [ChemIDplus:] synonym: "ajmaline" EXACT [IntEnz:] synonym: "Ajmaline" EXACT [KEGG COMPOUND:] synonym: "ajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]4C[C@@]5([C@H](O)[C@@H]34)c6ccccc6N(C)[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:4360-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C06542 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37673 [Term] id: CHEBI:7621 name: norajmaline synonym: "22-norajmalan-17alpha,21alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Norajmaline" EXACT [KEGG COMPOUND:] synonym: "norajmaline" EXACT [IntEnz:] synonym: "C19H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]4C[C@@]5([C@H](O)[C@@H]34)c6ccccc6N[C@@]25[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11810 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28462 [Term] id: CHEBI:35632 name: vincane synonym: "vincane" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N3CCC[C@@]1(CC)CCn4c2c(CC3)c5ccccc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:890345 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:35631 name: yohimban synonym: "deoxyohimbol" RELATED [ChemIDplus:] synonym: "yohimban" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:4909341 "Beilstein Registry Number" xref: ChemIDplus:523-06-8 "CAS Registry Number" xref: Beilstein:90731 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 is_a: CHEBI:27358 [Term] id: CHEBI:35637 name: 17-yohimbol synonym: "yohimban-17-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC(O)C[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:27358 [Term] id: CHEBI:35636 name: 17alpha-yohimbol synonym: "yohimban-17alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:92823 "Beilstein Registry Number" is_a: CHEBI:35637 [Term] id: CHEBI:35633 name: yohimbic acid synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Yohimbinsaeure" RELATED [ChEBI:] synonym: "yohimbic acid" EXACT [ChemIDplus:] synonym: "yohimbinic acid" RELATED [ChemIDplus:] synonym: "C20H24N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:522-87-2 "CAS Registry Number" xref: Beilstein:96991 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:35636 is_a: CHEBI:27358 [Term] id: CHEBI:10093 name: yohimbine def: "An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina." [] synonym: "(+)-yohimbine" RELATED [NIST Chemistry WebBook:] synonym: "(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Johimbin" RELATED [ChEBI:] synonym: "Quebrachin" RELATED [ChemIDplus:] synonym: "Yohimbin" RELATED [ChemIDplus:] synonym: "Yohimbine" EXACT [KEGG COMPOUND:] synonym: "aphrodine" RELATED [ChemIDplus:] synonym: "corynine" RELATED [ChemIDplus:] synonym: "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "quebrachine" RELATED [ChemIDplus:] synonym: "yohimbic acid methyl ester" RELATED [ChemIDplus:] synonym: "C21H26N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:146-48-5 "CAS Registry Number" xref: KEGG COMPOUND:146-48-5 "CAS Registry Number" xref: NIST Chemistry WebBook:146-48-5 "CAS Registry Number" xref: Beilstein:4720812 "Beilstein Registry Number" xref: Beilstein:97276 "Beilstein Registry Number" xref: KEGG COMPOUND:C09256 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:35633 is_a: CHEBI:37890 is_a: CHEBI:48279 is_a: CHEBI:48565 [Term] id: CHEBI:35635 name: 17beta-yohimbol synonym: "epiyohimbol" RELATED [ChemIDplus:] synonym: "yohimban-17beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H24N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:439-70-3 "CAS Registry Number" xref: Beilstein:92822 "Beilstein Registry Number" is_a: CHEBI:35637 [Term] id: CHEBI:28572 name: rescinnamine alt_id: CHEBI:8807 alt_id: CHEBI:26530 synonym: "3,4,5-Trimethoxycinnamoyl methyl reserpate" RELATED [ChemIDplus:] synonym: "Trimethoxy cinnamoyl reserpate de methyl" RELATED [ChemIDplus:] synonym: "Tsuruselpi S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rescinnamine" EXACT [KEGG COMPOUND:] synonym: "C35H42N2O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]4([H])N(CCc5c4[nH]c6cc(OC)ccc56)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:75328 "Beilstein Registry Number" xref: KEGG DRUG:D00198 "KEGG DRUG" xref: DrugBank:DB01180 "DrugBank" xref: KEGG COMPOUND:24815-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C06540 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35631 is_a: CHEBI:38958 [Term] id: CHEBI:36379 name: tubulosan synonym: "tubulosan" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H33N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]4(C[C@@]1([H])NCCc2c1[nH]c3ccccc23)C[C@]5([H])N(CCc6ccccc56)C[C@@H]4CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/t18-,20-,25+,26-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:9775 name: tubulosine synonym: "10,11-dimethoxytubulosan-8'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tubulosine" EXACT [KEGG COMPOUND:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]4(C[C@@]1([H])NCCc2c1[nH]c3ccc(O)cc23)C[C@]5([H])N(CCc6cc(OC)c(OC)cc56)C[C@@H]4CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2632-29-3 "CAS Registry Number" xref: KEGG COMPOUND:2632-29-3 "CAS Registry Number" xref: Beilstein:772464 "Beilstein Registry Number" xref: KEGG COMPOUND:C09248 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36379 [Term] id: CHEBI:27375 name: vincaleukoblastine alt_id: CHEBI:46447 alt_id: CHEBI:27287 alt_id: CHEBI:9983 synonym: "VLB" RELATED [ChemIDplus:] synonym: "vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" RELATED [MSDchem:] synonym: "Vinblastine" RELATED [KEGG COMPOUND:] synonym: "C46H58N4O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N(C)c3cc(OC)c(cc3[C@@]14CCN5CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]45[H])[C@]6(C[C@@H]7C[N@H](CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4779207 "Beilstein Registry Number" xref: MSDchem:VLB "MSDchem" xref: ChemIDplus:865-21-4 "CAS Registry Number" xref: KEGG COMPOUND:865-21-4 "CAS Registry Number" xref: KEGG COMPOUND:C07201 "KEGG COMPOUND" is_a: CHEBI:27288 is_a: CHEBI:38482 [Term] id: CHEBI:28445 name: vincristine alt_id: CHEBI:27289 alt_id: CHEBI:9987 synonym: "22-oxovincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "leurocristine" RELATED [ChemIDplus:] synonym: "22-Oxovincaleukoblastine" RELATED [KEGG COMPOUND:] synonym: "Vincristine" EXACT [KEGG COMPOUND:] synonym: "C46H56N4O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12N3CC[C@@]14c5cc(c(OC)cc5N(C=O)[C@@]4([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]6(C[C@@H]7C[N@H](CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4779289 "Beilstein Registry Number" xref: ChemIDplus:57-22-7 "CAS Registry Number" xref: KEGG COMPOUND:57-22-7 "CAS Registry Number" xref: KEGG COMPOUND:C07204 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:27375 is_a: CHEBI:27288 [Term] id: CHEBI:9984 name: vincaleukoblastine sulfate synonym: "Exal (TN)" RELATED [KEGG DRUG:] synonym: "VLB monosulfate" RELATED [ChemIDplus:] synonym: "Velban (TN)" RELATED [KEGG DRUG:] synonym: "Vinblastine 5" RELATED [ChemIDplus:] synonym: "Vinblastine sulfate" RELATED [KEGG COMPOUND:] synonym: "Vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "C46H58N4O9.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C46H60N4O13S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@@]12N3CC[C@@]14c5cc(c(OC)cc5N(C)[C@@]4([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]6(C[C@@H]7C[N@H](CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:143-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C11626 "KEGG COMPOUND" xref: KEGG DRUG:D01068 "KEGG DRUG" relationship: has_functional_parent CHEBI:27375 is_a: CHEBI:38013 [Term] id: CHEBI:36373 name: vindesine synonym: "3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:] synonym: "desacetylvinblastine amide" RELATED [ChemIDplus:] synonym: "methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H55N5O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)c3cc(OC)c(cc3[C@@]14CCN5CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(N)=O)[C@@]45[H])[C@]6(C[C@@H]7C[N@H](CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1/f/h44H2" RELATED InChI [ChEBI:] xref: ChemIDplus:53643-48-4 "CAS Registry Number" xref: Beilstein:7162300 "Beilstein Registry Number" is_a: CHEBI:27288 relationship: has_functional_parent CHEBI:27375 [Term] id: CHEBI:32295 name: vindesine sulfate synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" RELATED [ChemIDplus:] synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Desacetylvinblastine amide sulfate" RELATED [ChemIDplus:] synonym: "Eldesine" RELATED [ChemIDplus:] synonym: "Eldisine" RELATED [ChemIDplus:] synonym: "Fildesin (TN)" RELATED [KEGG DRUG:] synonym: "Vindesine sulfate" EXACT [KEGG DRUG:] synonym: "Vindesine sulfate salt" RELATED [ChemIDplus:] synonym: "C43H55N5O7.H2O4S" RELATED FORMULA [KEGG DRUG:] synonym: "C43H57N5O11S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.[H][C@@]12N(C)c3cc(OC)c(cc3[C@@]14CCN5CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(N)=O)[C@@]45[H])[C@]6(C[C@@H]7C[N@H](CCc8c6[nH]c9ccccc89)C[C@](O)(CC)C7)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1/f/h44H2;1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:59917-39-4 "CAS Registry Number" xref: KEGG DRUG:D01769 "KEGG DRUG" relationship: has_functional_parent CHEBI:36373 is_a: CHEBI:38013 is_a: CHEBI:35610 [Term] id: CHEBI:36372 name: vobasan synonym: "vobasan" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H26N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:10015 name: vobasine synonym: "3-oxovobasan-17-oic acid, methyl ester" RELATED [ChemIDplus:] synonym: "Vobasine" EXACT [KEGG COMPOUND:] synonym: "methyl 3-oxovobasan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c([nH]c4ccccc34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2134-83-0 "CAS Registry Number" xref: KEGG COMPOUND:2134-83-0 "CAS Registry Number" xref: Beilstein:95955 "Beilstein Registry Number" xref: KEGG COMPOUND:C09253 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36372 [Term] id: CHEBI:36185 name: ergotaman synonym: "ergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H33N5O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]4CN(C)[C@]5([H])Cc6c[nH]c7cccc(C5=C4)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:4826 name: ergotamine synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" RELATED [NIST Chemistry WebBook:] synonym: "Ergotamin" RELATED [ChemIDplus:] synonym: "Ergotamine" EXACT [KEGG COMPOUND:] synonym: "ergotaminum" RELATED [ChemIDplus:] synonym: "C33H35N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]5(C)O[C@]6(O)N([C@@H](Cc7ccccc7)C(=O)N8CCC[C@@]68[H])C5=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1/f/h35H" RELATED InChI [ChEBI:] xref: ChemIDplus:113-15-5 "CAS Registry Number" xref: KEGG COMPOUND:113-15-5 "CAS Registry Number" xref: NIST Chemistry WebBook:113-15-5 "CAS Registry Number" xref: Beilstein:78890 "Beilstein Registry Number" xref: KEGG COMPOUND:C07544 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36185 is_a: CHEBI:23943 [Term] id: CHEBI:4823 name: ergosine synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "Ergosine" EXACT [KEGG COMPOUND:] synonym: "C30H37N5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]5(C)O[C@]6(O)N([C@@H](CC(C)C)C(=O)N7CCC[C@@]67[H])C5=O)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1/f/h32H" RELATED InChI [ChEBI:] xref: Beilstein:102152 "Beilstein Registry Number" xref: ChemIDplus:561-94-4 "CAS Registry Number" xref: KEGG COMPOUND:561-94-4 "CAS Registry Number" xref: KEGG COMPOUND:C09167 "KEGG COMPOUND" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:36185 [Term] id: CHEBI:3181 name: bromocriptine synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione" RELATED [ChemIDplus:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman" RELATED [IUPAC:] synonym: "2-bromo-alpha-ergocryptine" RELATED [Patent:] synonym: "2-bromo-alpha-ergokryptin" RELATED [ChemIDplus:] synonym: "2-bromo-alpha-ergokryptine" RELATED [ChemIDplus:] synonym: "Bromocriptine" EXACT [KEGG COMPOUND:] synonym: "bromocriptine" RELATED INN [ChemIDplus:] synonym: "bromocriptinum" RELATED INN [ChemIDplus:] synonym: "bromocryptine" RELATED [IUPHAR:] synonym: "bromoergocriptine" RELATED [ChemIDplus:] synonym: "C32H40BrN5O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]5(O[C@]6(O)N([C@@H](CC(C)C)C(=O)N7CCC[C@@]67[H])C5=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1/f/h35H" RELATED InChI [ChEBI:] xref: ChemIDplus:25614-03-3 "CAS Registry Number" xref: KEGG COMPOUND:25614-03-3 "CAS Registry Number" xref: Beilstein:741357 "Beilstein Registry Number" xref: KEGG COMPOUND:C06856 "KEGG COMPOUND" xref: KEGG DRUG:D03165 "KEGG DRUG" xref: DrugBank:DB01200 "DrugBank" xref: Patent:DE1926045 "Patent" xref: Patent:US3752814 "Patent" relationship: has_parent_hydride CHEBI:36185 relationship: is_part_of CHEBI:3182 is_a: CHEBI:38958 [Term] id: CHEBI:38486 name: aspidospermidine alt_id: CHEBI:22664 alt_id: CHEBI:35791 synonym: "aspidospermidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c5ccccc5N2)[C@@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1587608 "Beilstein Registry Number" is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:28463 name: aspidospermine alt_id: CHEBI:22665 alt_id: CHEBI:2889 relationship: has_parent_hydride CHEBI:38486 [Term] id: CHEBI:35946 name: formosanan synonym: "formosanan" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H22N2O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12COC=C[C@@]1([H])C[C@]3([H])N(CC[C@]34CNc5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:36282 name: lycorenan synonym: "lycorenan" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c4ccccc4CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38482 is_a: CHEBI:38958 [Term] id: CHEBI:5623 name: harman is_a: CHEBI:38958 is_a: CHEBI:38482 [Term] id: CHEBI:28121 name: harmine alt_id: CHEBI:24477 alt_id: CHEBI:5624 relationship: has_parent_hydride CHEBI:5623 [Term] id: CHEBI:27943 name: harmalol alt_id: CHEBI:24476 alt_id: CHEBI:5622 relationship: has_parent_hydride CHEBI:5623 [Term] id: CHEBI:28172 name: harmaline alt_id: CHEBI:5621 alt_id: CHEBI:24475 relationship: has_parent_hydride CHEBI:5623 [Term] id: CHEBI:38513 name: indolizine alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:35646 name: galanthan synonym: "galanthan" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H19N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8326915 "Beilstein Registry Number" is_a: CHEBI:38513 is_a: CHEBI:38511 [Term] id: CHEBI:35645 name: erythrinan synonym: "(4aS,13bS)-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline" RELATED [ChEBI:] synonym: "erythrinan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@@]23[C@@H](C1)CC[N@@H]2CCc4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1429226 "Beilstein Registry Number" is_a: CHEBI:38513 is_a: CHEBI:38511 [Term] id: CHEBI:6601 name: lycorine is_a: CHEBI:38513 is_a: CHEBI:38511 [Term] id: CHEBI:38514 name: quinoline alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:35933 name: cinchonan synonym: "cinchonan" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N2" RELATED FORMULA [ChEBI:] synonym: "C=C[C@H]1C[N@@H]2CC[C@H]1C[C@@H]2Cc3ccnc4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:88420 "Beilstein Registry Number" is_a: CHEBI:26509 is_a: CHEBI:26518 is_a: CHEBI:38514 [Term] id: CHEBI:28593 name: quinidine alt_id: CHEBI:26494 alt_id: CHEBI:8719 synonym: "(+)-Quinidine" RELATED [ChemIDplus:] synonym: "(8R,9S)-Quinidine" RELATED [ChemIDplus:] synonym: "(9S)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol" RELATED [NIST Chemistry WebBook:] synonym: "beta-Quinine" RELATED [NIST Chemistry WebBook:] synonym: "Conchinin" RELATED [ChemIDplus:] synonym: "Conquinine" RELATED [ChemIDplus:] synonym: "Pitayine" RELATED [ChemIDplus:] synonym: "Quinidine" EXACT [KEGG COMPOUND:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@H]2CC[N@H]1C[C@@H]2C=C)[C@@H](O)c3ccnc4ccc(OC)cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:56-54-2 "CAS Registry Number" xref: NIST Chemistry WebBook:56-54-2 "CAS Registry Number" xref: KEGG COMPOUND:56-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C06527 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35933 is_a: CHEBI:37890 is_a: CHEBI:38068 [Term] id: CHEBI:28482 name: quinidine sulfate alt_id: CHEBI:8722 alt_id: CHEBI:26497 is_a: CHEBI:38013 relationship: has_functional_parent CHEBI:28593 [Term] id: CHEBI:15854 name: quinine alt_id: CHEBI:26499 alt_id: CHEBI:15001 alt_id: CHEBI:8723 synonym: "(9R)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "quinine" EXACT [IntEnz:] synonym: "Quinine" EXACT [KEGG COMPOUND:] synonym: "C20H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCN(C[C@@H]1C=C)[C@@]([H])(C2)[C@H](O)C3=CC=NC4=CC=C(OC)C=C34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:130-95-0 "CAS Registry Number" xref: KEGG COMPOUND:C06526 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35933 [Term] id: CHEBI:28582 name: cupreine alt_id: CHEBI:23413 alt_id: CHEBI:3959 synonym: "(9R)-cinchonan-6',9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6'-Hydroxycinchonidine" RELATED [ChemIDplus:] synonym: "Cupreine" EXACT [KEGG COMPOUND:] synonym: "C19H22N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@H]2CCN1C[C@@H]2C=C)[C@H](O)C3=C4C=C(O)C=CC4=NC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:524-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C06530 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35933 [Term] id: CHEBI:27509 name: cinchonine alt_id: CHEBI:23241 alt_id: CHEBI:3704 relationship: has_parent_hydride CHEBI:35933 [Term] id: CHEBI:38515 name: isoquinoline alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:35649 name: morphinan synonym: "morphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]13CCN[C@@H]2Cc4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1375527 "Beilstein Registry Number" is_a: CHEBI:25418 is_a: CHEBI:38515 [Term] id: CHEBI:17303 name: morphine alt_id: CHEBI:14622 alt_id: CHEBI:25419 alt_id: CHEBI:44202 alt_id: CHEBI:7001 synonym: "(-)-Morphine" RELATED [ChemIDplus:] synonym: "(5R,6S,9R,13S,14R)-4,5-Epoxy-N-methyl-7-morphinen-3,6-diol" RELATED [ChemIDplus:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Morphia" RELATED [ChemIDplus:] synonym: "Morphium" RELATED [ChemIDplus:] synonym: "morphine" EXACT [IntEnz:] synonym: "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL" RELATED [MSDchem:] synonym: "Morphine" EXACT [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:57-27-2 "CAS Registry Number" xref: MSDchem:MOI "MSDchem" xref: KEGG COMPOUND:57-27-2 "CAS Registry Number" xref: KEGG COMPOUND:C01516 "KEGG COMPOUND" is_a: CHEBI:35482 is_a: CHEBI:38164 relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:25418 [Term] id: CHEBI:7003 name: morphine sulfate relationship: has_functional_parent CHEBI:17303 is_a: CHEBI:38013 [Term] id: CHEBI:16315 name: morphinone alt_id: CHEBI:14623 alt_id: CHEBI:7004 alt_id: CHEBI:25420 synonym: "3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one" RELATED [ChemIDplus:] synonym: "morphinone" EXACT [IntEnz:] synonym: "Morphinone" EXACT [KEGG COMPOUND:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01735 "KEGG COMPOUND" xref: ChemIDplus:467-02-7 "CAS Registry Number" relationship: has_functional_parent CHEBI:17303 is_a: CHEBI:25418 [Term] id: CHEBI:27808 name: heroin alt_id: CHEBI:5680 alt_id: CHEBI:24528 synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-Diacetylmorphine" RELATED [ChemIDplus:] synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" RELATED [ChemIDplus:] synonym: "Diacetylmorphine" RELATED [ChemIDplus:] synonym: "O,O'-Diacetylmorphine" RELATED [ChemIDplus:] synonym: "Heroin" EXACT [KEGG COMPOUND:] synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:561-27-3 "CAS Registry Number" xref: NIST Chemistry WebBook:561-27-3 "CAS Registry Number" xref: KEGG COMPOUND:561-27-3 "CAS Registry Number" xref: KEGG COMPOUND:C06534 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17303 [Term] id: CHEBI:16714 name: codeine alt_id: CHEBI:3803 alt_id: CHEBI:14006 alt_id: CHEBI:23348 synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "O(3)-methylmorphine" RELATED [ChemIDplus:] synonym: "l-codeine" RELATED [ChemIDplus:] synonym: "Codein" RELATED [ChEBI:] synonym: "Codicept" RELATED BRAND_NAME [DrugBank:] synonym: "Coducept" RELATED BRAND_NAME [DrugBank:] synonym: "codeine" RELATED INN [ChEBI:] synonym: "codeina" RELATED INN [ChEBI:] synonym: "codeine" RELATED INN [ChEBI:] synonym: "codeine anhydrous" RELATED [DrugBank:] synonym: "methylmorphine" RELATED [ChemIDplus:] synonym: "morphine 3-methyl ether" RELATED [ChemIDplus:] synonym: "morphine monomethyl ether" RELATED [ChemIDplus:] synonym: "morphine-3-methyl ether" RELATED [ChemIDplus:] synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" RELATED [KEGG COMPOUND:] synonym: "Codeine" EXACT [KEGG COMPOUND:] synonym: "codeine" EXACT [IntEnz:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:232454 "Gmelin Registry Number" xref: Beilstein:5303198 "Beilstein Registry Number" xref: Beilstein:5768734 "Beilstein Registry Number" xref: NIST Chemistry WebBook:76-57-3 "CAS Registry Number" xref: Beilstein:94996 "Beilstein Registry Number" xref: DrugBank:DB00318 "DrugBank" xref: KEGG COMPOUND:76-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C06174 "KEGG COMPOUND" xref: ChemIDplus:76-57-3 "CAS Registry Number" is_a: CHEBI:35482 relationship: has_functional_parent CHEBI:17303 [Term] id: CHEBI:31489 name: dihydrocodeine phosphate relationship: has_functional_parent CHEBI:16714 is_a: CHEBI:37506 is_a: CHEBI:37509 [Term] id: CHEBI:18399 name: codeinone alt_id: CHEBI:23349 alt_id: CHEBI:2248 alt_id: CHEBI:14007 synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-didehydro-4,5-epoxy-3-methoxy-17-methoxy-(5alpha)-morphinan-6-one" RELATED [ChEBI:] synonym: "Codeinone" EXACT [KEGG COMPOUND:] synonym: "codeinone" EXACT [IntEnz:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C=CC(=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:467-13-0 "CAS Registry Number" xref: KEGG COMPOUND:C06171 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17303 [Term] id: CHEBI:17225 name: salutaridine alt_id: CHEBI:15062 alt_id: CHEBI:9015 alt_id: CHEBI:26598 synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sinoacutine" RELATED [ChemIDplus:] synonym: "salutaridine" EXACT [IntEnz:] synonym: "5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one" RELATED [KEGG COMPOUND:] synonym: "Salutaridine" EXACT [KEGG COMPOUND:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]4(C=C(OC)C(=O)C=C34)c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1630083 "Beilstein Registry Number" xref: Beilstein:4788633 "Beilstein Registry Number" xref: KEGG COMPOUND:1936-18-1 "CAS Registry Number" xref: KEGG COMPOUND:C05179 "KEGG COMPOUND" xref: ChemIDplus:1936-18-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:25418 [Term] id: CHEBI:26600 name: salutaridinol synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1552911 "Beilstein Registry Number" is_a: CHEBI:25418 relationship: has_parent_hydride CHEBI:35649 [Term] id: CHEBI:18373 name: (7S)-salutaridinol alt_id: CHEBI:15063 alt_id: CHEBI:26599 alt_id: CHEBI:1994 synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7alpha-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "salutaridinol-II" RELATED [ChEBI:] synonym: "salutaridinol" RELATED [IntEnz:] synonym: "5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol" RELATED [KEGG COMPOUND:] synonym: "Salutaridinol" RELATED [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1552912 "Beilstein Registry Number" xref: KEGG COMPOUND:C05220 "KEGG COMPOUND" is_a: CHEBI:26600 [Term] id: CHEBI:16184 name: 7-O-acetylsalutaridinol alt_id: CHEBI:12253 alt_id: CHEBI:20777 alt_id: CHEBI:2279 synonym: "4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "7-O-acetylsalutaridinol" EXACT [IntEnz:] synonym: "7-O-acetylsalutaridinol" EXACT [ChEBI:] synonym: "7-O-Acetylsalutaridinol" EXACT [KEGG COMPOUND:] synonym: "Salutaridinol acetate" RELATED [KEGG COMPOUND:] synonym: "C21H25NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6826994 "Beilstein Registry Number" xref: KEGG COMPOUND:C05322 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18373 [Term] id: CHEBI:38103 name: (7R)-salutaridinol synonym: "3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "7-epi-salutaridinol" RELATED [ChEBI:] synonym: "salutaridinol-I" RELATED [ChEBI:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1552913 "Beilstein Registry Number" is_a: CHEBI:26600 [Term] id: CHEBI:7510 name: neopinone synonym: "3-methoxy-17-methyl-8,14-didehydro-4,5-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Neopinone" EXACT [KEGG COMPOUND:] synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)CC=C35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17?,18+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:105762-42-3 "CAS Registry Number" xref: Beilstein:509-66-0 "CAS Registry Number" xref: KEGG COMPOUND:C06172 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35649 is_a: CHEBI:25418 is_a: CHEBI:38164 [Term] id: CHEBI:35647 name: hasubanan synonym: "hasubanan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H21N" RELATED FORMULA [ChEBI:] synonym: "C1CC[C@]23CCN[C@@]2(C1)CCc4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1573964 "Beilstein Registry Number" is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:35643 name: aporphine synonym: "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" RELATED [IUPAC:] synonym: "aporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2cccc3-c4ccccc4CC1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:192257 "Beilstein Registry Number" xref: ChemIDplus:478-57-9 "CAS Registry Number" is_a: CHEBI:24921 is_a: CHEBI:38515 [Term] id: CHEBI:48538 name: apomorphine synonym: "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [IUPAC:] synonym: "(-)-10,11-dihydroxyaporphine" RELATED [ChemIDplus:] synonym: "(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol" RELATED [NIST Chemistry WebBook:] synonym: "6abeta-aporphine-10,11-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "R-(-)-apomorphine" RELATED [ChemIDplus:] synonym: "Apomorphin" RELATED [ChEBI:] synonym: "apomorphine" EXACT [IUPHAR:] synonym: "C17H17NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3ccc(O)c(O)c3-c4cccc(CCN1C)c24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:29319 "Beilstein Registry Number" xref: Beilstein:3653944 "Beilstein Registry Number" xref: ChemIDplus:58-00-4 "CAS Registry Number" xref: NIST Chemistry WebBook:58-00-4 "CAS Registry Number" xref: DrugBank:DB00714 "DrugBank" relationship: has_parent_hydride CHEBI:35643 is_a: CHEBI:48539 is_a: CHEBI:48278 is_a: CHEBI:24921 [Term] id: CHEBI:6066 name: isothebaine synonym: "(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Hydroxy-2,11-dimethoxyaporphine" RELATED [ChemIDplus:] synonym: "1-hydroxy-2,11-dimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,11-Dimethoxy-1-hydroxyaporphine" RELATED [ChemIDplus:] synonym: "Isothebaine" EXACT [KEGG COMPOUND:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3=CC=CC(OC)=C3C4=C1C(CCN2C)=CC(OC)=C4O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:568-21-8 "CAS Registry Number" xref: KEGG COMPOUND:568-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C09550 "KEGG COMPOUND" is_a: CHEBI:24921 relationship: has_parent_hydride CHEBI:35643 [Term] id: CHEBI:36327 name: tubocuraran synonym: "tubocuraran" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38515 is_a: CHEBI:22750 is_a: CHEBI:26901 [Term] id: CHEBI:9774 name: tubocurarine synonym: "(+)-tubocurarine" RELATED [ChemIDplus:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium" RELATED [ChemIDplus:] synonym: "Tubocurarin" RELATED [ChemIDplus:] synonym: "Tubocurarine" EXACT [KEGG COMPOUND:] synonym: "C37H41N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1/fC37H41N2O6/h40-41H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3898737 "Beilstein Registry Number" xref: ChemIDplus:57-95-4 "CAS Registry Number" xref: KEGG COMPOUND:C07547 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36327 [Term] id: CHEBI:31958 name: pancracine synonym: "Pancracine" EXACT [KEGG COMPOUND:] synonym: "pancracine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]3C[N@@H]2Cc4cc5OCOc5cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1086590 "Beilstein Registry Number" xref: KEGG COMPOUND:C12186 "KEGG COMPOUND" is_a: CHEBI:24921 is_a: CHEBI:38515 [Term] id: CHEBI:8886 name: rodiasine synonym: "Rodiasine" EXACT [KEGG COMPOUND:] synonym: "rodiasine" EXACT IUPAC_NAME [IUPAC:] synonym: "C38H42N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(O)c(c3)-c4cc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1070583 "Beilstein Registry Number" xref: KEGG COMPOUND:6391-64-6 "CAS Registry Number" xref: KEGG COMPOUND:C09624 "KEGG COMPOUND" is_a: CHEBI:38515 [Term] id: CHEBI:36323 name: oxyacanthan synonym: "oxyacanthan" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H30N2O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38515 [Term] id: CHEBI:7853 name: oxyacanthine synonym: "6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxyacanthine" EXACT [KEGG COMPOUND:] synonym: "oxycanthine" RELATED [ChemIDplus:] synonym: "C37H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:548-40-3 "CAS Registry Number" xref: KEGG COMPOUND:548-40-3 "CAS Registry Number" xref: Beilstein:78855 "Beilstein Registry Number" xref: KEGG COMPOUND:C09598 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36323 [Term] id: CHEBI:35611 name: berbine synonym: "5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C3Cc4ccccc4CN13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:483-49-8 "CAS Registry Number" xref: Beilstein:86068 "Beilstein Registry Number" is_a: CHEBI:22754 is_a: CHEBI:38515 [Term] id: CHEBI:35612 name: alpha-berbine synonym: "(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "13aalpha-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "berbine" RELATED [ChemIDplus:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3ccccc3CN1CCc4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:131-10-2 "CAS Registry Number" xref: Beilstein:1347085 "Beilstein Registry Number" is_a: CHEBI:35611 relationship: is_enantiomer_of CHEBI:35614 [Term] id: CHEBI:35614 name: beta-berbine synonym: "(R)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" RELATED [ChEBI:] synonym: "13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Cc3ccccc3CN1CCc4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1622047 "Beilstein Registry Number" is_a: CHEBI:35611 relationship: is_enantiomer_of CHEBI:35612 [Term] id: CHEBI:36380 name: emetan synonym: "emetan" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H32N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]3(C[C@@]1([H])NCCc2ccccc12)C[C@]4([H])N(CCc5ccccc45)C[C@@H]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:4781 name: emetine synonym: "6',7',10,11-tetramethoxyemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "Emetin" RELATED [ChemIDplus:] synonym: "Emetine" EXACT [KEGG COMPOUND:] synonym: "cephaeline methyl ether" RELATED [ChemIDplus:] synonym: "methyl cephaeline" RELATED [ChemIDplus:] synonym: "C29H40N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]3(C[C@@]1([H])NCCc2cc(OC)c(OC)cc12)C[C@]4([H])N(CCc5cc(OC)c(OC)cc45)C[C@@H]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100834 "Beilstein Registry Number" xref: ChemIDplus:483-18-1 "CAS Registry Number" xref: KEGG COMPOUND:483-18-1 "CAS Registry Number" xref: Beilstein:6253162 "Beilstein Registry Number" xref: KEGG COMPOUND:C09421 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36380 relationship: has_functional_parent CHEBI:3533 [Term] id: CHEBI:4780 name: emetamine synonym: "6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan" EXACT IUPAC_NAME [IUPAC:] synonym: "Emetamine" EXACT [KEGG COMPOUND:] synonym: "C29H36N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]3(Cc1nccc2cc(OC)c(OC)cc12)C[C@]4([H])N(CCc5cc(OC)c(OC)cc45)C[C@@H]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100605 "Beilstein Registry Number" xref: KEGG COMPOUND:483-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C09420 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4781 [Term] id: CHEBI:3533 name: cephaeline synonym: "7',10,11-trimethoxyemetan-6'-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Cephaelin" RELATED [ChemIDplus:] synonym: "Cephaeline" EXACT [KEGG COMPOUND:] synonym: "C28H38N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]3(C[C@@]1([H])NCCc2cc(O)c(OC)cc12)C[C@]4([H])N(CCc5cc(OC)c(OC)cc45)C[C@@H]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:100615 "Beilstein Registry Number" xref: ChemIDplus:483-17-0 "CAS Registry Number" xref: KEGG COMPOUND:483-17-0 "CAS Registry Number" xref: KEGG COMPOUND:C09390 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36380 [Term] id: CHEBI:36057 name: crinan synonym: "crinan" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H19NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]13CC[N@H]2Cc4cc5OCOc5cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6149358 "Beilstein Registry Number" xref: Beilstein:89796 "Beilstein Registry Number" is_a: CHEBI:38515 is_a: CHEBI:24921 [Term] id: CHEBI:38516 name: steroid alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:36324 name: samandarine synonym: "1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol" RELATED [JCBN:] synonym: "samandarine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H31NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]5CN[C@H](C2)O5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:14646 "Beilstein Registry Number" xref: ChemIDplus:467-51-6 "CAS Registry Number" is_a: CHEBI:38516 [Term] id: CHEBI:38525 name: terpene alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:38526 name: quinolizidine alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:28827 name: sparteine alt_id: CHEBI:26730 alt_id: CHEBI:117 synonym: "(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "6beta,7alpha,9alpha,11alpha-pachycarpine" RELATED [NIST Chemistry WebBook:] synonym: "l-sparteine" RELATED [ChemIDplus:] synonym: "[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [NIST Chemistry WebBook:] synonym: "lupinidine" RELATED [ChemIDplus:] synonym: "sparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Sparteine" RELATED [KEGG COMPOUND:] synonym: "Sparteine" EXACT [KEGG COMPOUND:] synonym: "C15H26N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCCN1C[C@@H]3C[C@H]2CN4CCCC[C@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:218976 "Gmelin Registry Number" xref: Beilstein:5253541 "Beilstein Registry Number" xref: Beilstein:7744881 "Beilstein Registry Number" xref: Beilstein:82447 "Beilstein Registry Number" xref: ChemIDplus:90-39-1 "CAS Registry Number" xref: NIST Chemistry WebBook:90-39-1 "CAS Registry Number" xref: KEGG COMPOUND:90-39-1 "CAS Registry Number" xref: KEGG COMPOUND:C10783 "KEGG COMPOUND" is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:28193 name: lupanine alt_id: CHEBI:6569 alt_id: CHEBI:25081 relationship: has_parent_hydride CHEBI:28827 [Term] id: CHEBI:18328 name: 13-hydroxylupanine alt_id: CHEBI:19148 alt_id: CHEBI:751 alt_id: CHEBI:11321 synonym: "(2S,7R,7aR,14R,14aR)-2-hydroxydodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one" EXACT IUPAC_NAME [IUPAC:] synonym: "13alpha-hydroxyspartein-2-one" RELATED [ChEBI:] synonym: "(+)-13alpha-Hydroxylupanine" RELATED [KEGG COMPOUND:] synonym: "13-Hydroxylupanine" EXACT [KEGG COMPOUND:] synonym: "13-Hydroxylupinine" RELATED [KEGG COMPOUND:] synonym: "13-hydroxylupinine" RELATED [IntEnz:] synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]3C[C@@H]2CN4CC[C@H](O)C[C@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15358-48-2 "CAS Registry Number" xref: KEGG COMPOUND:C02621 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28193 [Term] id: CHEBI:18360 name: 13-(2-methylcrotonoyloxy)lupanine alt_id: CHEBI:11318 alt_id: CHEBI:19146 alt_id: CHEBI:749 synonym: "(2S,7R,7aR,14R,14aR)-2-hydroxy-11-oxododecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl (2E)-2-methylbut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxospartein-13beta-yl 2-methylcrotonate" RELATED [ChEBI:] synonym: "13-(2-methylcrotonoyl)oxylupinine" RELATED [IntEnz:] synonym: "(+)-13alpha-Tigloyloxylupanine" RELATED [KEGG COMPOUND:] synonym: "13-(2-Methylcrotonoyl)oxylupanine" RELATED [KEGG COMPOUND:] synonym: "13-(2-Methylcrotonoyl)oxylupinine" RELATED [KEGG COMPOUND:] synonym: "C20H30N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCC(=O)N1C[C@H]3C[C@@H]2CN4CC[C@@](O)(C[C@]34[H])OC(=O)\\C(C)=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30N2O4/c1-3-13(2)19(24)26-20(25)7-8-21-11-14-9-15(17(21)10-20)12-22-16(14)5-4-6-18(22)23/h3,14-17,25H,4-12H2,1-2H3/b13-3+/t14-,15-,16-,17-,20+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04170 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28193 [Term] id: CHEBI:29130 name: 2,3-didehydrosparteine synonym: "(7S,7aR,14R,14aS)-1,3,4,7,7a,8,9,13,14,14a-decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" RELATED [ChEBI:] synonym: "2,3-didehydrosparteine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dehydrosparteine" RELATED [ChemIDplus:] synonym: "C15H24N2" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12CCCCN1C[C@@H]3C[C@H]2CN4C=CCC[C@]34[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/t12-,13-,14+,15-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:67528-17-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:28827 [Term] id: CHEBI:35648 name: matridine synonym: "matridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:82443 "Beilstein Registry Number" is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:35639 name: lycopodane synonym: "lycopodane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H25N" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26515 is_a: CHEBI:38526 [Term] id: CHEBI:6597 name: lycopodine synonym: "(15R)-15-methyllycopodan-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Lycopodine" EXACT [KEGG COMPOUND:] synonym: "C16H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN3CCC[C@]4([H])C(=O)C[C@@H]1C[C@@H](C)C[C@]234" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:14682 "Beilstein Registry Number" xref: ChemIDplus:466-61-5 "CAS Registry Number" xref: KEGG COMPOUND:466-61-5 "CAS Registry Number" xref: KEGG COMPOUND:C09883 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35639 [Term] id: CHEBI:2433 name: acrifoline synonym: "(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrifoline" EXACT [KEGG COMPOUND:] synonym: "C16H23NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:664-24-4 "CAS Registry Number" xref: KEGG COMPOUND:C09850 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6597 [Term] id: CHEBI:36286 name: ormosanine synonym: "ormosanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H35N3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN[C@@]1([H])[C@]3(CN4CCCC[C@]4([H])[C@@]([H])(C2)C3)[C@@]5([H])CCCCN5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6892989 "Beilstein Registry Number" is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:36285 name: nupharidine synonym: "nupharidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H23NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c3ccoc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1216715 "Beilstein Registry Number" xref: Beilstein:18873 "Beilstein Registry Number" is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:36283 name: lythran synonym: "lythran" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H27NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c4ccccc4-c5cccc(C=CCO2)c5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38526 is_a: CHEBI:26515 [Term] id: CHEBI:38527 name: benzazepine alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:36325 name: rheadan synonym: "rheadan" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12NCCc3ccccc3[C@@]1([H])OCc4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/t16-,17-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:3540 name: cephalotaxine synonym: "Cephalotaxine" EXACT [KEGG COMPOUND:] synonym: "cephalotaxine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12[C@H](O)C(OC)=C[C@@]13CCCN3CCc4cc5OCOc5cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:24316-19-6 "CAS Registry Number" xref: KEGG COMPOUND:24316-19-6 "CAS Registry Number" xref: Beilstein:628324 "Beilstein Registry Number" xref: KEGG COMPOUND:C10580 "KEGG COMPOUND" is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:42944 name: galanthamine alt_id: CHEBI:42935 alt_id: CHEBI:5264 synonym: "(-)-GALANTHAMINE" RELATED [MSDchem:] synonym: "Galantamine" RELATED [KEGG COMPOUND:] synonym: "Galanthamine" EXACT [KEGG COMPOUND:] synonym: "galanthamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@@H](O)C=C[C@]13CCN(C)Cc4ccc(OC)c(O2)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:GNT "MSDchem" xref: ChemIDplus:357-70-0 "CAS Registry Number" xref: KEGG COMPOUND:357-70-0 "CAS Registry Number" xref: Beilstein:93736 "Beilstein Registry Number" xref: KEGG COMPOUND:C08526 "KEGG COMPOUND" is_a: CHEBI:38523 is_a: CHEBI:38527 [Term] id: CHEBI:38528 name: pyridine alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:35934 name: evonine synonym: "evonine" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]4(C)O[C@@]5([C@]([H])(OC(C)=O)[C@]4([H])C(=O)[C@@H](OC(C)=O)[C@]5(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:33458-64-9 "CAS Registry Number" xref: Beilstein:4946284 "Beilstein Registry Number" is_a: CHEBI:26416 is_a: CHEBI:38528 [Term] id: CHEBI:35947 name: evonimine synonym: "evonimine" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H43NO17" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]4(C)O[C@@]5([C@]([H])(OC(C)=O)[C@]4([H])C(=O)[C@@H](OC(C)=O)[C@]5(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5419708 "Beilstein Registry Number" is_a: CHEBI:38528 is_a: CHEBI:26416 [Term] id: CHEBI:38529 name: piperidine alkaloid fundamental parents is_a: CHEBI:35506 [Term] id: CHEBI:36374 name: veratraman synonym: "veratraman" EXACT IUPAC_NAME [IUPAC:] synonym: "C27H43N" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]2([H])CC[C@]3([H])C(C[C@@]4([H])[C@@]3([H])CC=C5CCCC[C@]45C)=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:26147 is_a: CHEBI:38529 [Term] id: CHEBI:9951 name: veratramine synonym: "(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,23beta)-14,15,16,17-tetradehydroveratraman-3,23-diol" RELATED [ChemIDplus:] synonym: "Veratramine" EXACT [KEGG COMPOUND:] synonym: "C27H39NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])Cc4c(C)c(ccc24)[C@H](C)[C@]5([H])NC[C@@H](C)C[C@H]5O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:55515 "Beilstein Registry Number" xref: ChemIDplus:60-70-8 "CAS Registry Number" xref: KEGG COMPOUND:60-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C10829 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36374 [Term] id: CHEBI:36284 name: lythranidine synonym: "lythranidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H35NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c4cc(CC[C@H](O)C1)ccc4O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1555440 "Beilstein Registry Number" xref: ChemIDplus:70832-04-1 "CAS Registry Number" is_a: CHEBI:26147 is_a: CHEBI:38529 [Term] id: CHEBI:35662 name: terpenoid fundamental parents is_a: CHEBI:35507 [Term] id: CHEBI:35707 name: trichothecane synonym: "(2R,7R,9S,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.0(2,7)]dodecane" RELATED [IUPAC:] synonym: "trichothecane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H26O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]3(C)CCC(C)C[C@@]3([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H26O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h10-13H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 [Term] id: CHEBI:36506 name: picrasane synonym: "picrasane" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H34O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]4([H])CC[C@H](C)[C@]([H])(CCO1)[C@]24C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:35662 [Term] id: CHEBI:36548 name: podocarpane synonym: "(4aR,4bS,8aR,10aS)-1,1,4a-trimethyltetradecahydrophenanthrene" RELATED [IUPAC:] synonym: "podocarpane" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H30" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2430453 "Beilstein Registry Number" is_a: CHEBI:35662 [Term] id: CHEBI:8277 name: podocarpic acid synonym: "(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid" RELATED [ChemIDplus:] synonym: "(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid" RELATED [IUPAC:] synonym: "12-hydroxypodocarpa-8,11,13-trien-16-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Podocarpic acid" EXACT [KEGG COMPOUND:] synonym: "C17H22O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:2220888 "Beilstein Registry Number" xref: ChemIDplus:5947-49-9 "CAS Registry Number" xref: KEGG COMPOUND:5947-49-9 "CAS Registry Number" xref: KEGG COMPOUND:C09171 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:36548 [Term] id: CHEBI:35794 name: tetrapyrrole fundamental parents is_a: CHEBI:35507 is_a: CHEBI:26932 [Term] id: CHEBI:8337 name: porphyrin synonym: "21H,23H-Porphin" RELATED [NIST Chemistry WebBook:] synonym: "21H,23H-porphine" RELATED [NIST Chemistry WebBook:] synonym: "Porphyrin" EXACT [KEGG COMPOUND:] synonym: "porphine" RELATED [ChemIDplus:] synonym: "porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H14N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] xref: ChemIDplus:101-60-0 "CAS Registry Number" xref: KEGG COMPOUND:101-60-0 "CAS Registry Number" xref: NIST Chemistry WebBook:101-60-0 "CAS Registry Number" xref: Beilstein:1222991 "Beilstein Registry Number" xref: Gmelin:205920 "Gmelin Registry Number" xref: Beilstein:36080 "Beilstein Registry Number" xref: Beilstein:622855 "Beilstein Registry Number" xref: KEGG COMPOUND:C05113 "KEGG COMPOUND" is_a: CHEBI:26214 is_a: CHEBI:35794 [Term] id: CHEBI:37447 name: 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin synonym: "4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)" EXACT IUPAC_NAME [IUPAC:] synonym: "5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "tetra(4-N-methylpyridyl)porphine" RELATED [ChemIDplus:] synonym: "C44H38N8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)-c2c3ccc(n3)c(-c4cc[n+](C)cc4)c5ccc([nH]5)c(-c6cc[n+](C)cc6)c7ccc(n7)c(-c8cc[n+](C)cc8)c9ccc2[nH]9" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-/fC44H38N8/h45,48H/q+4" RELATED InChI [ChEBI:] xref: Beilstein:3586693 "Beilstein Registry Number" xref: ChemIDplus:38673-65-3 "CAS Registry Number" xref: Gmelin:87183 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:8337 [Term] id: CHEBI:33221 name: corrin synonym: "Crn" RELATED [CBN:] synonym: "Korrin" RELATED [ChEBI:] synonym: "corrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H22N4" RELATED FORMULA [ChEBI:] synonym: "C1CC2=CC3=NC(CC3)=CC4=NC(CC4)=CC5=NC(CC5)C1N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-" RELATED InChI [ChEBI:] xref: ChemIDplus:262-76-0 "CAS Registry Number" xref: Beilstein:576248 "Beilstein Registry Number" is_a: CHEBI:23392 is_a: CHEBI:35794 [Term] id: CHEBI:35799 name: bilin synonym: "Bilin" EXACT [ChEBI:] synonym: "bilatriene" RELATED [ChEBI:] synonym: "bilin" EXACT [JCBN:] synonym: "biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35794 is_a: CHEBI:22869 [Term] id: CHEBI:35797 name: 21H-bilin synonym: "21H-Bilin" EXACT [ChEBI:] synonym: "21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=CC3=NC(C=C3)=Cc4ccc[nH]4)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H" RELATED InChI [ChEBI:] is_a: CHEBI:35799 [Term] id: CHEBI:35798 name: 22H-bilin synonym: "22H-Bilin" EXACT [ChEBI:] synonym: "22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=CC2=NC(C=C2)=Cc3ccc(C=C4C=CC=N4)[nH]3)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H" RELATED InChI [ChEBI:] is_a: CHEBI:35799 [Term] id: CHEBI:34921 name: phthalocyanine synonym: "29H,31H-Phthalocyanine" RELATED [KEGG COMPOUND:] synonym: "Phthalocyanine" EXACT [KEGG COMPOUND:] synonym: "Pigment blue 16" RELATED [KEGG COMPOUND:] synonym: "phthalocyanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H18N8" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c7ccccc67)c8ccccc58)c9ccccc49)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)/f/h33,36H/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-" RELATED InChI [ChEBI:] xref: Gmelin:100183 "Gmelin Registry Number" xref: Beilstein:378323 "Beilstein Registry Number" xref: ChemIDplus:574-93-6 "CAS Registry Number" xref: KEGG COMPOUND:574-93-6 "CAS Registry Number" xref: NIST Chemistry WebBook:574-93-6 "CAS Registry Number" xref: KEGG COMPOUND:C14077 "KEGG COMPOUND" is_a: CHEBI:35794 [Term] id: CHEBI:26213 name: porphyrinogen synonym: "5,10,15,20,22,24-hexahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "porphyrinogen" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N4" RELATED FORMULA [ChEBI:] synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2" RELATED InChI [ChEBI:] xref: Beilstein:7545460 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:36321 [Term] id: CHEBI:36303 name: chlorin synonym: "2,3-dihydro-21H,23H-porphine" RELATED [ChemIDplus:] synonym: "2,3-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H16N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-" RELATED InChI [ChEBI:] xref: Beilstein:1224199 "Beilstein Registry Number" xref: ChemIDplus:2683-84-3 "CAS Registry Number" xref: Beilstein:309943 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:33910 [Term] id: CHEBI:36304 name: bacteriochlorin synonym: "7,8,17,18-tetrahydroporphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "bacteriochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H18N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-" RELATED InChI [ChEBI:] xref: Beilstein:1163146 "Beilstein Registry Number" xref: Gmelin:1747681 "Gmelin Registry Number" xref: ChemIDplus:2683-78-5 "CAS Registry Number" xref: Beilstein:6741871 "Beilstein Registry Number" is_a: CHEBI:35794 [Term] id: CHEBI:33222 name: corrole synonym: "corrole" EXACT [CBN:] synonym: "octadehydrocorrin" RELATED [CBN:] synonym: "C19H14N4" RELATED FORMULA [ChEBI:] synonym: "c1cc2nc1cc3ccc(cc4ccc(cc5ccc2[nH]5)[nH]4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-" RELATED InChI [ChEBI:] xref: Beilstein:1150134 "Beilstein Registry Number" is_a: CHEBI:23393 is_a: CHEBI:35794 [Term] id: CHEBI:36305 name: bilane synonym: "5,10,15,22,23,24-hexahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilane" EXACT [JCBN:] synonym: "bilinogen" RELATED [JCBN:] synonym: "C19H20N4" RELATED FORMULA [ChEBI:] synonym: "C(c1ccc[nH]1)c2ccc(Cc3ccc(Cc4ccc[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2" RELATED InChI [ChEBI:] xref: Beilstein:8008279 "Beilstein Registry Number" is_a: CHEBI:35794 is_a: CHEBI:22866 [Term] id: CHEBI:38671 name: flavanoid fundamental parents is_a: CHEBI:35507 is_a: CHEBI:38672 [Term] id: CHEBI:36099 name: neoflavan synonym: "4-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "neoflavan" EXACT [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1CC(c2ccccc2)c3ccccc3O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2" RELATED InChI [ChEBI:] xref: Beilstein:154168 "Beilstein Registry Number" is_a: CHEBI:38671 [Term] id: CHEBI:38740 name: isoflavan alt_id: CHEBI:24891 alt_id: CHEBI:36098 synonym: "C1Oc2ccccc2CC1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2" RELATED InChI [ChEBI:] is_a: CHEBI:38671 is_a: CHEBI:38673 [Term] id: CHEBI:36101 name: (R)-isoflavan synonym: "(3R)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@@H]1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7250036 "Beilstein Registry Number" is_a: CHEBI:38740 relationship: is_enantiomer_of CHEBI:36100 [Term] id: CHEBI:36100 name: (S)-isoflavan synonym: "(3S)-3-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C[C@H]1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1426524 "Beilstein Registry Number" is_a: CHEBI:38740 relationship: is_enantiomer_of CHEBI:36101 [Term] id: CHEBI:38691 name: flavan alt_id: CHEBI:24039 alt_id: CHEBI:36097 synonym: "2-Phenylchroman" RELATED [ChemIDplus:] synonym: "2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "flavan" EXACT [NIST Chemistry WebBook:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2OC1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" RELATED InChI [ChEBI:] xref: Beilstein:383899 "Beilstein Registry Number" xref: ChemIDplus:494-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:494-12-2 "CAS Registry Number" is_a: CHEBI:38671 is_a: CHEBI:38672 [Term] id: CHEBI:36102 name: (2R)-flavan synonym: "(2R)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@H]1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:38691 relationship: is_enantiomer_of CHEBI:36103 [Term] id: CHEBI:36105 name: (2R)-flavanone synonym: "(2R)-2-phenyl-2,3-dihydro-4H-chromen-4-one" RELATED [ChEBI:] synonym: "C15H12O2" RELATED FORMULA [ChEBI:] synonym: "O=C1C[C@@H](Oc2ccccc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5379357 "Beilstein Registry Number" xref: Beilstein:85289 "Beilstein Registry Number" is_a: CHEBI:5070 relationship: is_enantiomer_of CHEBI:15606 relationship: has_parent_hydride CHEBI:36102 [Term] id: CHEBI:48020 name: (2R)-7-hydroxyflavanone synonym: "(2R)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@@H](Oc2c1)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1288738 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36105 is_a: CHEBI:34483 relationship: is_enantiomer_of CHEBI:41888 [Term] id: CHEBI:36103 name: (2S)-flavan synonym: "(2S)-2-phenylchromane" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2O[C@@H]1c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6921727 "Beilstein Registry Number" xref: Beilstein:8683796 "Beilstein Registry Number" is_a: CHEBI:38691 relationship: is_enantiomer_of CHEBI:36102 [Term] id: CHEBI:15606 name: (2S)-flavanone alt_id: CHEBI:18547 alt_id: CHEBI:18549 alt_id: CHEBI:188 alt_id: CHEBI:10868 synonym: "(2S)-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-Flavanone" EXACT [KEGG COMPOUND:] synonym: "(2S)-flavanone" EXACT [IntEnz:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C[C@H](Oc2ccccc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5379356 "Beilstein Registry Number" xref: Beilstein:85288 "Beilstein Registry Number" xref: KEGG COMPOUND:C02099 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:36105 relationship: has_parent_hydride CHEBI:36103 is_a: CHEBI:5070 [Term] id: CHEBI:41888 name: (2S)-7-hydroxyflavanone synonym: "(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-HYDROXY-2-PHENYL-CHROMAN-4-ONE" RELATED [MSDchem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:7134185 "Beilstein Registry Number" xref: MSDchem:DDC "MSDchem" is_a: CHEBI:34483 relationship: has_functional_parent CHEBI:15606 relationship: is_enantiomer_of CHEBI:48020 [Term] id: CHEBI:5070 name: flavanone synonym: "2,3-Dihydroflavone" RELATED [KEGG COMPOUND:] synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-phenyl-4-chromanone" RELATED [NIST Chemistry WebBook:] synonym: "Flavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC(Oc2ccccc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" RELATED InChI [ChEBI:] xref: Beilstein:183227 "Beilstein Registry Number" xref: ChemIDplus:487-26-3 "CAS Registry Number" xref: KEGG COMPOUND:487-26-3 "CAS Registry Number" xref: NIST Chemistry WebBook:487-26-3 "CAS Registry Number" xref: Beilstein:85290 "Beilstein Registry Number" xref: KEGG COMPOUND:C00766 "KEGG COMPOUND" is_a: CHEBI:28863 relationship: has_parent_hydride CHEBI:38691 [Term] id: CHEBI:35552 name: heterocyclic organic fundamental parents synonym: "heterocyclic fundamental parent" RELATED [ChEBI:] synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC:] synonym: "organic heterocyclic fundamental parents" RELATED [ChEBI:] is_a: CHEBI:33245 [Term] id: CHEBI:35571 name: mancude organic heterocyclic parents synonym: "mancude-ring organic heterocyclic parents" RELATED [ChEBI:] is_a: CHEBI:35573 is_a: CHEBI:35552 [Term] id: CHEBI:35555 name: mancude organic heteromonocyclic parents synonym: "mancude-ring organic heteromonocyclic parents" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:35571 [Term] id: CHEBI:16069 name: imidazole alt_id: CHEBI:14434 alt_id: CHEBI:5872 alt_id: CHEBI:24772 synonym: "1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Him" RELATED [IUPAC:] synonym: "imidazole" EXACT [IUPAC:] synonym: "imidazole" EXACT [IntEnz:] synonym: "1,3-Diazole" RELATED [KEGG COMPOUND:] synonym: "Glyoxaline" RELATED [KEGG COMPOUND:] synonym: "Imidazole" EXACT [KEGG COMPOUND:] synonym: "1,3-diazole" RELATED [ChEBI:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1c[nH]cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:103853 "Beilstein Registry Number" xref: Gmelin:1417 "Gmelin Registry Number" xref: ChemIDplus:288-32-4 "CAS Registry Number" xref: NIST Chemistry WebBook:288-32-4 "CAS Registry Number" xref: KEGG COMPOUND:288-32-4 "CAS Registry Number" xref: KEGG COMPOUND:C01589 "KEGG COMPOUND" is_a: CHEBI:35555 is_a: CHEBI:38179 relationship: is_conjugate_acid_of CHEBI:30366 relationship: is_conjugate_base_of CHEBI:50059 is_a: CHEBI:24780 [Term] id: CHEBI:50052 name: imidazolyl group synonym: "1H-imidazolyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16069 [Term] id: CHEBI:50053 name: imidazol-1-yl group synonym: "1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50054 name: imidazol-2-yl group synonym: "1H-imidazol-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50055 name: imidazol-5-yl group synonym: "1H-imidazol-5-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:50056 name: imidazol-4-yl group synonym: "1H-imidazol-4-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:50052 [Term] id: CHEBI:35556 name: pyrrole synonym: "pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26455 is_a: CHEBI:38179 [Term] id: CHEBI:19203 name: 1H-pyrrole synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus:] synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyrrol" RELATED [NIST Chemistry WebBook:] synonym: "divinyleneimine" RELATED [ChemIDplus:] synonym: "divinylenimine" RELATED [NIST Chemistry WebBook:] synonym: "imidole" RELATED [ChemIDplus:] synonym: "monopyrrole" RELATED [ChemIDplus:] synonym: "pyrrole" RELATED [ChemIDplus:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "c1cc[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:109-97-7 "CAS Registry Number" xref: NIST Chemistry WebBook:109-97-7 "CAS Registry Number" xref: Beilstein:1159 "Beilstein Registry Number" xref: Gmelin:1705 "Gmelin Registry Number" is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35558 relationship: is_tautomer_of CHEBI:35557 [Term] id: CHEBI:35557 name: 3H-pyrrole synonym: "3H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "C1C=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35558 relationship: is_tautomer_of CHEBI:19203 [Term] id: CHEBI:35558 name: 2H-pyrrole synonym: "2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] xref: Beilstein:1633591 "Beilstein Registry Number" is_a: CHEBI:35556 relationship: is_tautomer_of CHEBI:35557 relationship: is_tautomer_of CHEBI:19203 [Term] id: CHEBI:16227 name: pyridine alt_id: CHEBI:26415 alt_id: CHEBI:8662 alt_id: CHEBI:14974 synonym: "py" RELATED [IUPAC:] synonym: "pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Azabenzene" RELATED [KEGG COMPOUND:] synonym: "Pyridine" EXACT [KEGG COMPOUND:] synonym: "C5H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:103233 "Beilstein Registry Number" xref: ChemIDplus:110-86-1 "CAS Registry Number" xref: NIST Chemistry WebBook:110-86-1 "CAS Registry Number" xref: Gmelin:1996 "Gmelin Registry Number" xref: KEGG COMPOUND:110-86-1 "CAS Registry Number" xref: KEGG COMPOUND:C00747 "KEGG COMPOUND" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:26421 [Term] id: CHEBI:50309 name: esomeprazole magnesium is_a: CHEBI:49200 is_a: CHEBI:41275 is_a: CHEBI:49201 is_a: CHEBI:16227 [Term] id: CHEBI:50275 name: esomeprazol synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1/f/h19H" RELATED InChI [ChEBI:] is_a: CHEBI:7772 relationship: is_part_of CHEBI:50309 [Term] id: CHEBI:30953 name: pyrazine synonym: "1,4-diazine" RELATED [NIST Chemistry WebBook:] synonym: "p-diazine" RELATED [NIST Chemistry WebBook:] synonym: "paradiazine" RELATED [NIST Chemistry WebBook:] synonym: "pyrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyz" RELATED [IUPAC:] synonym: "C4H4N2" RELATED FORMULA [ChEBI:] synonym: "c1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103905 "Beilstein Registry Number" xref: Gmelin:1733 "Gmelin Registry Number" xref: ChemIDplus:290-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:290-37-9 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38314 [Term] id: CHEBI:30954 name: pyridazine synonym: "1,2-diazine" RELATED [NIST Chemistry WebBook:] synonym: "o-diazine" RELATED [ChemIDplus:] synonym: "orthodiazine" RELATED [NIST Chemistry WebBook:] synonym: "pyridazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N2" RELATED FORMULA [ChEBI:] synonym: "c1ccnnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103906 "Beilstein Registry Number" xref: ChemIDplus:289-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:289-80-5 "CAS Registry Number" xref: Gmelin:49310 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:37921 is_a: CHEBI:38179 [Term] id: CHEBI:35559 name: furan alt_id: CHEBI:34767 alt_id: CHEBI:30855 synonym: "Furan" EXACT [KEGG COMPOUND:] synonym: "furan" EXACT IUPAC_NAME [IUPAC:] synonym: "furane" RELATED [NIST Chemistry WebBook:] synonym: "oxole" RELATED [NIST Chemistry WebBook:] synonym: "C4H4O" RELATED FORMULA [ChEBI:] synonym: "c1ccoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4O/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103221 "Beilstein Registry Number" xref: ChemIDplus:110-00-9 "CAS Registry Number" xref: NIST Chemistry WebBook:110-00-9 "CAS Registry Number" xref: Gmelin:25716 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:24129 is_a: CHEBI:38179 [Term] id: CHEBI:24131 name: furyl group synonym: "furanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35559 [Term] id: CHEBI:19586 name: 2-furyl group synonym: "2-furanyl" RELATED [ChEBI:] synonym: "2-furyl" RELATED [IUPAC:] synonym: "furan-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24131 [Term] id: CHEBI:20025 name: 3-furyl group synonym: "3-furanyl" RELATED [ChEBI:] synonym: "3-furyl" RELATED [IUPAC:] synonym: "furan-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24131 [Term] id: CHEBI:16898 name: pyrimidine alt_id: CHEBI:44847 alt_id: CHEBI:8675 alt_id: CHEBI:14982 synonym: "m-diazine" RELATED [NIST Chemistry WebBook:] synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Diazine" RELATED [KEGG COMPOUND:] synonym: "Metadiazine" RELATED [KEGG COMPOUND:] synonym: "Pyrimidine" EXACT [KEGG COMPOUND:] synonym: "pyrimidine" EXACT [IntEnz:] synonym: "C4H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103894 "Beilstein Registry Number" xref: ChemIDplus:289-95-2 "CAS Registry Number" xref: NIST Chemistry WebBook:289-95-2 "CAS Registry Number" xref: Gmelin:49324 "Gmelin Registry Number" xref: KEGG COMPOUND:289-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C00396 "KEGG COMPOUND" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:39447 [Term] id: CHEBI:30857 name: selenophene synonym: "selenophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4Se" RELATED FORMULA [ChEBI:] synonym: "c1cc[se]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4Se/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:100994 "Gmelin Registry Number" xref: Beilstein:103223 "Beilstein Registry Number" xref: NIST Chemistry WebBook:288-05-1 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38416 [Term] id: CHEBI:30858 name: tellurophene synonym: "tellurophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4Te" RELATED FORMULA [ChEBI:] synonym: "c1cc[te]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4Te/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103225 "Beilstein Registry Number" xref: NIST Chemistry WebBook:288-08-4 "CAS Registry Number" xref: Gmelin:647889 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38415 [Term] id: CHEBI:30856 name: thiophene synonym: "Thiophen" RELATED [NIST Chemistry WebBook:] synonym: "thiofuran" RELATED [NIST Chemistry WebBook:] synonym: "thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4S" RELATED FORMULA [ChEBI:] synonym: "c1ccsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:103222 "Beilstein Registry Number" xref: ChemIDplus:110-02-1 "CAS Registry Number" xref: NIST Chemistry WebBook:110-02-1 "CAS Registry Number" xref: Gmelin:26113 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:26961 is_a: CHEBI:38179 [Term] id: CHEBI:37991 name: thienyl group synonym: "thienyl" RELATED [IUPAC:] synonym: "thiophenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33470 relationship: is_substituent_group_from CHEBI:30856 [Term] id: CHEBI:35849 name: 2-thienyl group synonym: "2-thienyl" RELATED [IUPAC:] synonym: "thiophen-2-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-yl" RELATED [ChEBI:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37991 [Term] id: CHEBI:37992 name: 3-thienyl group synonym: "3-thienyl" RELATED [IUPAC:] synonym: "thiophen-3-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-3-yl" RELATED [ChEBI:] synonym: "C4H3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37991 [Term] id: CHEBI:35594 name: pyran synonym: "pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26407 [Term] id: CHEBI:35592 name: 2H-pyran synonym: "2H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "C1OC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:3535541 "Beilstein Registry Number" is_a: CHEBI:35594 relationship: is_tautomer_of CHEBI:35593 [Term] id: CHEBI:35593 name: 4H-pyran synonym: "4H-pyran" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H6O" RELATED FORMULA [ChEBI:] synonym: "C1C=COC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:1421312 "Beilstein Registry Number" xref: NIST Chemistry WebBook:289-65-6 "CAS Registry Number" is_a: CHEBI:35594 relationship: is_tautomer_of CHEBI:35592 [Term] id: CHEBI:35595 name: isoxazole synonym: "1,2-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxa-2-azacyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "isooxazole" RELATED [NIST Chemistry WebBook:] synonym: "isoxazole" EXACT [ChemIDplus:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "c1cnoc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:103773 "Beilstein Registry Number" xref: Gmelin:1041679 "Gmelin Registry Number" xref: ChemIDplus:288-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:288-14-2 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:46813 [Term] id: CHEBI:35597 name: oxazole synonym: "1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "oxazole" EXACT [ChemIDplus:] synonym: "C3H3NO" RELATED FORMULA [ChEBI:] synonym: "c1cocn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:103851 "Beilstein Registry Number" xref: ChemIDplus:288-42-6 "CAS Registry Number" xref: NIST Chemistry WebBook:288-42-6 "CAS Registry Number" xref: Gmelin:485850 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:35790 is_a: CHEBI:38179 [Term] id: CHEBI:35598 name: tetrazole synonym: "tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27988-97-2 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:35689 is_a: CHEBI:38179 [Term] id: CHEBI:33193 name: 1H-tetrazole synonym: "1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraazacyclopentadiene" RELATED [NIST Chemistry WebBook:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "c1nnn[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] xref: Beilstein:105799 "Beilstein Registry Number" xref: Gmelin:1790 "Gmelin Registry Number" xref: ChemIDplus:288-94-8 "CAS Registry Number" xref: NIST Chemistry WebBook:288-94-8 "CAS Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33194 relationship: is_tautomer_of CHEBI:35599 [Term] id: CHEBI:33194 name: 2H-tetrazole synonym: "2H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "c1nn[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:100043-29-6 "CAS Registry Number" xref: Gmelin:1996628 "Gmelin Registry Number" xref: Beilstein:506742 "Beilstein Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33193 relationship: is_tautomer_of CHEBI:35599 [Term] id: CHEBI:35599 name: 5H-tetrazole synonym: "5H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2N4" RELATED FORMULA [ChEBI:] synonym: "C1N=NN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1209499 "Beilstein Registry Number" is_a: CHEBI:35598 relationship: is_tautomer_of CHEBI:33193 relationship: is_tautomer_of CHEBI:33194 [Term] id: CHEBI:43732 name: thiazole alt_id: CHEBI:43728 alt_id: CHEBI:30637 synonym: "THIAZOLE" EXACT [MSDchem:] synonym: "1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "thiazole" EXACT [IUPAC:] synonym: "tz" RELATED [IUPAC:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "c1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H" RELATED InChI [ChEBI:] xref: MSDchem:LOM "MSDchem" xref: Beilstein:103852 "Beilstein Registry Number" xref: Gmelin:2172 "Gmelin Registry Number" xref: ChemIDplus:288-47-1 "CAS Registry Number" xref: NIST Chemistry WebBook:288-47-1 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38418 is_a: CHEBI:38179 [Term] id: CHEBI:35600 name: isothiazole synonym: "1,2-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiazole" EXACT [NIST Chemistry WebBook:] synonym: "C3H3NS" RELATED FORMULA [ChEBI:] synonym: "c1cnsc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:103774 "Beilstein Registry Number" xref: ChemIDplus:288-16-4 "CAS Registry Number" xref: NIST Chemistry WebBook:288-16-4 "CAS Registry Number" xref: Gmelin:636385 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:48902 [Term] id: CHEBI:36120 name: pyrylium synonym: "pyrylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5O" RELATED FORMULA [ChEBI:] synonym: "c1cc[o+]cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1421881 "Beilstein Registry Number" xref: Gmelin:558560 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:26407 [Term] id: CHEBI:37177 name: arsole synonym: "arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:287-77-4 "CAS Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 is_a: CHEBI:38414 [Term] id: CHEBI:33131 name: 1H-arsole synonym: "1H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "[AsH]1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37179 relationship: is_tautomer_of CHEBI:37178 [Term] id: CHEBI:37178 name: 2H-arsole synonym: "2H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=[As]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37179 relationship: is_tautomer_of CHEBI:33131 [Term] id: CHEBI:37179 name: 3H-arsole synonym: "3H-arsole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5As" RELATED FORMULA [ChEBI:] synonym: "C1C=C[As]=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:37177 relationship: is_tautomer_of CHEBI:37178 relationship: is_tautomer_of CHEBI:33131 [Term] id: CHEBI:38056 name: triazine synonym: "Triazin" RELATED [ChEBI:] synonym: "triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:38102 is_a: CHEBI:38179 [Term] id: CHEBI:30259 name: 1,3,5-triazine synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "s-triazine" RELATED [ChemIDplus:] synonym: "sym-triazine" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:104790 "Beilstein Registry Number" xref: Gmelin:1813 "Gmelin Registry Number" xref: ChemIDplus:290-87-9 "CAS Registry Number" xref: NIST Chemistry WebBook:290-87-9 "CAS Registry Number" is_a: CHEBI:38056 is_a: CHEBI:26588 [Term] id: CHEBI:38057 name: 1,2,4-triazine synonym: "1,2,4-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "as-triazine" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cnncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3/c1-2-5-6-3-4-1/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:290-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:290-38-0 "CAS Registry Number" xref: Beilstein:741944 "Beilstein Registry Number" is_a: CHEBI:38056 is_a: CHEBI:39410 [Term] id: CHEBI:38058 name: 1,2,3-triazine synonym: "1,2,3-triazabenzene" RELATED [ChemIDplus:] synonym: "1,2,3-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cnnnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3/c1-2-4-6-5-3-1/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:289-96-3 "CAS Registry Number" xref: NIST Chemistry WebBook:289-96-3 "CAS Registry Number" xref: Beilstein:741943 "Beilstein Registry Number" is_a: CHEBI:38056 [Term] id: CHEBI:14973 name: pyrazole synonym: "Pyrazol" RELATED [ChEBI:] synonym: "pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 is_a: CHEBI:26410 is_a: CHEBI:38179 [Term] id: CHEBI:38595 name: 3H-pyrazole synonym: "3H-Pyrazol" RELATED [ChEBI:] synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "C1C=CN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:506329 "Beilstein Registry Number" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:17241 relationship: is_tautomer_of CHEBI:38599 [Term] id: CHEBI:17241 name: 1H-pyrazole alt_id: CHEBI:26408 alt_id: CHEBI:45151 alt_id: CHEBI:8658 synonym: "1H-Pyrazol" RELATED [ChEBI:] synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Hpz" RELATED [IUPAC:] synonym: "PYRAZOLE" RELATED [MSDchem:] synonym: "1,2-Diazole" RELATED [KEGG COMPOUND:] synonym: "Pyrazole" RELATED [KEGG COMPOUND:] synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:103775 "Beilstein Registry Number" xref: Gmelin:1360 "Gmelin Registry Number" xref: ChemIDplus:288-13-1 "CAS Registry Number" xref: NIST Chemistry WebBook:288-13-1 "CAS Registry Number" xref: MSDchem:PZO "MSDchem" xref: KEGG COMPOUND:288-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C00481 "KEGG COMPOUND" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:38595 relationship: is_conjugate_acid_of CHEBI:30367 relationship: is_tautomer_of CHEBI:38599 relationship: is_conjugate_base_of CHEBI:33140 [Term] id: CHEBI:5011 name: fenpyroximate synonym: "t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate" RELATED [ChemIDplus:] synonym: "tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Fenpyroximate" EXACT [KEGG COMPOUND:] synonym: "C24H27N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc3ccc(cc3)C(=O)OC(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+" RELATED InChI [ChEBI:] xref: ChemIDplus:134098-61-6 "CAS Registry Number" xref: KEGG COMPOUND:134098-61-6 "CAS Registry Number" xref: Beilstein:8352707 "Beilstein Registry Number" xref: KEGG COMPOUND:C11098 "KEGG COMPOUND" is_a: CHEBI:38498 relationship: has_parent_hydride CHEBI:17241 is_a: CHEBI:38602 [Term] id: CHEBI:5141 name: fomepizole synonym: "4-Methylpyrazol" RELATED [ChemIDplus:] synonym: "4-Methylpyrazole" RELATED [KEGG COMPOUND:] synonym: "4-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Antizol" RELATED BRAND_NAME [DrugBank:] synonym: "fomepizol" RELATED INN [DrugBank:] synonym: "fomepizole" RELATED INN [DrugBank:] synonym: "fomepizolum" RELATED INN [DrugBank:] synonym: "C4H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cn[nH]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H" RELATED InChI [ChEBI:] xref: Beilstein:105204 "Beilstein Registry Number" xref: ChemIDplus:7554-65-6 "CAS Registry Number" xref: KEGG COMPOUND:C07837 "KEGG COMPOUND" xref: KEGG DRUG:D00707 "KEGG DRUG" xref: DrugBank:DB01213 "DrugBank" is_a: CHEBI:50247 is_a: CHEBI:50267 is_a: CHEBI:50269 is_a: CHEBI:17241 [Term] id: CHEBI:38599 name: 4H-pyrazole synonym: "4H-Pyrazol" RELATED [ChEBI:] synonym: "4H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "C1C=NN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2" RELATED InChI [ChEBI:] xref: Gmelin:2355958 "Gmelin Registry Number" xref: Beilstein:5860011 "Beilstein Registry Number" is_a: CHEBI:14973 relationship: is_tautomer_of CHEBI:38595 relationship: is_tautomer_of CHEBI:17241 relationship: is_conjugate_acid_of CHEBI:38600 [Term] id: CHEBI:38597 name: triazole synonym: "triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35727 is_a: CHEBI:38179 is_a: CHEBI:35555 [Term] id: CHEBI:35562 name: 1,2,3-triazole synonym: "1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 [Term] id: CHEBI:35565 name: 1H-1,2,3-triazole synonym: "1H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1c[nH]nn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] xref: Beilstein:104766 "Beilstein Registry Number" xref: Gmelin:1404595 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-36-8 "CAS Registry Number" is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35566 relationship: is_tautomer_of CHEBI:35567 [Term] id: CHEBI:35566 name: 2H-1,2,3-triazole synonym: "2H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "osotriazole" RELATED [ChemIDplus:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1cn[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H" RELATED InChI [ChEBI:] xref: Gmelin:277705 "Gmelin Registry Number" xref: ChemIDplus:288-35-7 "CAS Registry Number" xref: NIST Chemistry WebBook:288-35-7 "CAS Registry Number" xref: Beilstein:741945 "Beilstein Registry Number" is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35565 relationship: is_tautomer_of CHEBI:35567 [Term] id: CHEBI:35567 name: 4H-1,2,3-triazole synonym: "4H-1,2,3-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "C1C=NN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:35562 relationship: is_tautomer_of CHEBI:35565 relationship: is_tautomer_of CHEBI:35566 [Term] id: CHEBI:35560 name: 1,2,4-triazole synonym: "1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38597 [Term] id: CHEBI:35550 name: 1H-1,2,4-triazole synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "s-Triazole" RELATED [NIST Chemistry WebBook:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1nc[nH]n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:104767 "Beilstein Registry Number" xref: Gmelin:122679 "Gmelin Registry Number" xref: NIST Chemistry WebBook:288-88-0 "CAS Registry Number" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35561 relationship: is_tautomer_of CHEBI:46077 [Term] id: CHEBI:35561 name: 3H-1,2,4-triazole synonym: "3H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "C1N=CN=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1H,2H2" RELATED InChI [ChEBI:] xref: Gmelin:362238 "Gmelin Registry Number" xref: Beilstein:506536 "Beilstein Registry Number" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35550 relationship: is_tautomer_of CHEBI:46077 [Term] id: CHEBI:46077 name: 4H-1,2,4-triazole alt_id: CHEBI:35548 alt_id: CHEBI:46076 synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4-TRIAZOLE" RELATED [MSDchem:] synonym: "C2H3N3" RELATED FORMULA [ChEBI:] synonym: "c1nnc[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] xref: Gmelin:323206 "Gmelin Registry Number" xref: Beilstein:605619 "Beilstein Registry Number" xref: ChemIDplus:63598-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:63598-71-0 "CAS Registry Number" xref: MSDchem:TRI "MSDchem" is_a: CHEBI:35560 relationship: is_tautomer_of CHEBI:35550 relationship: is_tautomer_of CHEBI:35561 [Term] id: CHEBI:39321 name: tetrazine synonym: "Tetrazin" RELATED [ChEBI:] synonym: "tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:39320 name: 1,2,4,5-tetrazine synonym: "1,2,4,5-tetraazine" RELATED [NIST Chemistry WebBook:] synonym: "1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "s-tetrazine" RELATED [ChemIDplus:] synonym: "sym-tetrazine" RELATED [ChemIDplus:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1nncnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N4/c1-3-5-2-6-4-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1559 "Beilstein Registry Number" xref: ChemIDplus:290-96-0 "CAS Registry Number" xref: NIST Chemistry WebBook:290-96-0 "CAS Registry Number" xref: Gmelin:323490 "Gmelin Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39315 name: clofentezine synonym: "3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine" RELATED [ChemIDplus:] synonym: "Apollo" RELATED [ChemIDplus:] synonym: "Bisclofentazin" RELATED [ChemIDplus:] synonym: "Bisclofentazine" RELATED [ChemIDplus:] synonym: "C14H8Cl2N4" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccc1-c2nnc(nn2)-c3ccccc3Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:7137128 "Beilstein Registry Number" xref: ChemIDplus:74115-24-5 "CAS Registry Number" is_a: CHEBI:38657 is_a: CHEBI:39316 is_a: CHEBI:36820 is_a: CHEBI:39318 relationship: has_parent_hydride CHEBI:39320 [Term] id: CHEBI:39322 name: 1,2,3,4-tetrazine synonym: "1,2,3,4-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1cnnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N4/c1-2-4-6-5-3-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1209497 "Beilstein Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39324 name: 1,2,3,5-tetrazine synonym: "1,2,3,5-tetrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N4" RELATED FORMULA [ChEBI:] synonym: "c1ncnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N4/c1-3-2-5-6-4-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1209498 "Beilstein Registry Number" is_a: CHEBI:39321 [Term] id: CHEBI:39467 name: thiadiazole synonym: "thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:38099 is_a: CHEBI:35555 [Term] id: CHEBI:39468 name: 1,2,3-thiadiazole synonym: "1,2,3-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1csnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-2-5-4-3-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:104769 "Beilstein Registry Number" xref: ChemIDplus:288-48-2 "CAS Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39469 name: 1,2,5-thiadiazole synonym: "1,2,5-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,1,3-thiadiazole" RELATED [ChemIDplus:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1cnsn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-2-4-5-3-1/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:100848 "Gmelin Registry Number" xref: ChemIDplus:288-39-1 "CAS Registry Number" xref: Beilstein:605622 "Beilstein Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39465 name: timolol synonym: "1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:555286 "Beilstein Registry Number" is_a: CHEBI:38099 relationship: has_parent_hydride CHEBI:39469 is_a: CHEBI:38785 [Term] id: CHEBI:9599 name: (S)-timolol synonym: "(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" RELATED [ChemIDplus:] synonym: "(S)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol" RELATED [ChemIDplus:] synonym: "S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole" RELATED [ChemIDplus:] synonym: "Timolol" RELATED [KEGG COMPOUND:] synonym: "C13H24N4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1084707 "Beilstein Registry Number" xref: ChemIDplus:26839-75-8 "CAS Registry Number" xref: KEGG COMPOUND:26839-75-8 "CAS Registry Number" xref: KEGG COMPOUND:C07141 "KEGG COMPOUND" is_a: CHEBI:39456 is_a: CHEBI:39465 relationship: is_enantiomer_of CHEBI:39466 [Term] id: CHEBI:39466 name: (R)-timolol synonym: "(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H24N4O3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5292185 "Beilstein Registry Number" is_a: CHEBI:39465 relationship: is_enantiomer_of CHEBI:9599 [Term] id: CHEBI:39471 name: 1,2,4-thiadiazole synonym: "1,2,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1ncsn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-3-2-5-4-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:104770 "Beilstein Registry Number" xref: ChemIDplus:288-92-6 "CAS Registry Number" xref: Gmelin:600663 "Gmelin Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:39472 name: 1,3,4-thiadiazole synonym: "1,3,4-thiadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2N2S" RELATED FORMULA [ChEBI:] synonym: "c1nncs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2N2S/c1-3-4-2-5-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:104768 "Beilstein Registry Number" xref: ChemIDplus:289-06-5 "CAS Registry Number" xref: Gmelin:600662 "Gmelin Registry Number" is_a: CHEBI:39467 [Term] id: CHEBI:27690 name: acetazolamide alt_id: CHEBI:22167 alt_id: CHEBI:22168 alt_id: CHEBI:41007 alt_id: CHEBI:2388 synonym: "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide" RELATED [NIST Chemistry WebBook:] synonym: "Diamox" RELATED [ChemIDplus:] synonym: "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide" RELATED [ChEBI:] synonym: "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE" RELATED [MSDchem:] synonym: "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide" RELATED [ChEBI:] synonym: "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetazolamide" EXACT [KEGG COMPOUND:] synonym: "C4H6N4O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1nnc(s1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:212994 "Beilstein Registry Number" xref: Gmelin:365421 "Gmelin Registry Number" xref: ChemIDplus:59-66-5 "CAS Registry Number" xref: NIST Chemistry WebBook:59-66-5 "CAS Registry Number" xref: MSDchem:AZM "MSDchem" xref: KEGG COMPOUND:59-66-5 "CAS Registry Number" xref: KEGG COMPOUND:C06805 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:38099 is_a: CHEBI:29347 relationship: has_parent_hydride CHEBI:39472 is_a: CHEBI:23018 [Term] id: CHEBI:47848 name: azirine synonym: "azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:30970 name: 1H-azirine synonym: "1H-azirene" RELATED [ChEBI:] synonym: "1H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "N1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N/c1-2-3-1/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:1560150 "Beilstein Registry Number" is_a: CHEBI:47848 [Term] id: CHEBI:30971 name: 2H-azirine synonym: "2H-azirene" RELATED [ChEBI:] synonym: "2H-azirine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [Beilstein:] synonym: "C1C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N/c1-2-3-1/h1H,2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:157-16-4 "CAS Registry Number" xref: Beilstein:1633516 "Beilstein Registry Number" is_a: CHEBI:47848 [Term] id: CHEBI:47849 name: phosphole synonym: "phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] is_a: CHEBI:35555 [Term] id: CHEBI:33134 name: 1H-phosphole synonym: "1H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-phospholeaindene" RELATED [ChemIDplus:] synonym: "phosphole" RELATED [ChemIDplus:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "P1C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI:] xref: Gmelin:1124172 "Gmelin Registry Number" xref: ChemIDplus:288-01-7 "CAS Registry Number" xref: NIST Chemistry WebBook:288-01-7 "CAS Registry Number" xref: Beilstein:969375 "Beilstein Registry Number" is_a: CHEBI:47849 [Term] id: CHEBI:47850 name: 2H-phosphole synonym: "2H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=P1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-3H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:47849 [Term] id: CHEBI:47851 name: 3H-phosphole synonym: "3H-phosphole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5P" RELATED FORMULA [ChEBI:] synonym: "C1C=CP=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:47849 [Term] id: CHEBI:30978 name: oxazirene synonym: "oxazirene" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O1C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c1-2-3-1/h1H" RELATED InChI [ChEBI:] xref: Beilstein:1209286 "Beilstein Registry Number" xref: Gmelin:647262 "Gmelin Registry Number" xref: Gmelin:647264 "Gmelin Registry Number" is_a: CHEBI:35555 is_a: CHEBI:38179 [Term] id: CHEBI:35570 name: mancude organic heterobicyclic parents synonym: "mancude-ring organic heterobicyclic parents" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:35571 [Term] id: CHEBI:35581 name: indole synonym: "indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:24828 [Term] id: CHEBI:16881 name: 1H-indole alt_id: CHEBI:14444 alt_id: CHEBI:24794 alt_id: CHEBI:5900 alt_id: CHEBI:43537 synonym: "1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Indol" RELATED [NIST Chemistry WebBook:] synonym: "indole" RELATED [IntEnz:] synonym: "2,3-Benzopyrrole" RELATED [KEGG COMPOUND:] synonym: "Indole" RELATED [KEGG COMPOUND:] synonym: "INDOLE" RELATED [MSDchem:] synonym: "C8H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" RELATED InChI [ChEBI:] xref: Beilstein:107693 "Beilstein Registry Number" xref: ChemIDplus:120-72-9 "CAS Registry Number" xref: NIST Chemistry WebBook:120-72-9 "CAS Registry Number" xref: Gmelin:3477 "Gmelin Registry Number" xref: KEGG COMPOUND:120-72-9 "CAS Registry Number" xref: KEGG COMPOUND:C00463 "KEGG COMPOUND" xref: MSDchem:IND "MSDchem" is_a: CHEBI:35581 relationship: is_tautomer_of CHEBI:35579 is_a: CHEBI:38180 [Term] id: CHEBI:35579 name: 3H-indole synonym: "3H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:107688 "Beilstein Registry Number" xref: Gmelin:2037578 "Gmelin Registry Number" xref: ChemIDplus:271-26-1 "CAS Registry Number" is_a: CHEBI:35581 relationship: is_tautomer_of CHEBI:16881 [Term] id: CHEBI:35582 name: isoindole synonym: "isoindole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:24897 [Term] id: CHEBI:33178 name: 1H-isoindole synonym: "1H-isoindole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "C1N=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:636123 "Beilstein Registry Number" xref: Gmelin:774198 "Gmelin Registry Number" is_a: CHEBI:35582 relationship: is_tautomer_of CHEBI:33179 [Term] id: CHEBI:33179 name: 2H-isoindole synonym: "2H-isoindole" EXACT [ChEBI:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H" RELATED InChI [ChEBI:] xref: Beilstein:1280861 "Beilstein Registry Number" xref: ChemIDplus:270-68-8 "CAS Registry Number" xref: Gmelin:720191 "Gmelin Registry Number" is_a: CHEBI:35582 relationship: is_tautomer_of CHEBI:33178 is_a: CHEBI:38180 [Term] id: CHEBI:35583 name: indolizine synonym: "Indolizin" RELATED [NIST Chemistry WebBook:] synonym: "indolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrrocoline" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolo[1,2-a]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "c1ccn2cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:107591 "Beilstein Registry Number" xref: ChemIDplus:274-40-8 "CAS Registry Number" xref: NIST Chemistry WebBook:274-40-8 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38485 [Term] id: CHEBI:17362 name: quinoline alt_id: CHEBI:8727 alt_id: CHEBI:15007 synonym: "Chinolin" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinoline" EXACT [KEGG COMPOUND:] synonym: "quinoline" EXACT [IntEnz:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:107477 "Beilstein Registry Number" xref: Gmelin:27201 "Gmelin Registry Number" xref: ChemIDplus:91-22-5 "CAS Registry Number" xref: NIST Chemistry WebBook:91-22-5 "CAS Registry Number" xref: KEGG COMPOUND:91-22-5 "CAS Registry Number" xref: KEGG COMPOUND:C06413 "KEGG COMPOUND" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:26513 [Term] id: CHEBI:16092 name: isoquinoline alt_id: CHEBI:6051 alt_id: CHEBI:14479 alt_id: CHEBI:43484 alt_id: CHEBI:24920 synonym: "Isochinolin" RELATED [NIST Chemistry WebBook:] synonym: "isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Benzazine" RELATED [KEGG COMPOUND:] synonym: "Benzo[c]pyridine" RELATED [KEGG COMPOUND:] synonym: "Isoquinoline" EXACT [KEGG COMPOUND:] synonym: "isoquinoline" EXACT [IntEnz:] synonym: "ISOQUINOLINE" EXACT [MSDchem:] synonym: "2-benzazine" RELATED [ChEBI:] synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:107549 "Beilstein Registry Number" xref: ChemIDplus:119-65-3 "CAS Registry Number" xref: NIST Chemistry WebBook:119-65-3 "CAS Registry Number" xref: Gmelin:3676 "Gmelin Registry Number" xref: KEGG COMPOUND:119-65-3 "CAS Registry Number" xref: KEGG COMPOUND:C06323 "KEGG COMPOUND" xref: MSDchem:ISQ "MSDchem" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:24922 [Term] id: CHEBI:38859 name: perfluoro-N-methyldecahydroisoquinoline synonym: "1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluorodecahydro-2-(trifluoromethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "FMIQ" RELATED [ChEBI:] synonym: "Perfluoro-fmiq" RELATED [ChemIDplus:] synonym: "heptadecafluorodecahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10F19N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18" RELATED InChI [ChEBI:] xref: Beilstein:6016981 "Beilstein Registry Number" xref: ChemIDplus:86714-34-3 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_parent_hydride CHEBI:16092 is_a: CHEBI:38849 [Term] id: CHEBI:35584 name: purine synonym: "purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 [Term] id: CHEBI:17258 name: 7H-purine alt_id: CHEBI:8639 alt_id: CHEBI:14968 synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "Purine" RELATED [KEGG COMPOUND:] synonym: "purine" RELATED [IntEnz:] synonym: "C5H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ncc2[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h7H" RELATED InChI [ChEBI:] xref: ChemIDplus:120-73-0 "CAS Registry Number" xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" xref: Beilstein:3200 "Beilstein Registry Number" xref: Gmelin:601779 "Gmelin Registry Number" xref: KEGG COMPOUND:120-73-0 "CAS Registry Number" xref: KEGG COMPOUND:C00465 "KEGG COMPOUND" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:35586 relationship: is_tautomer_of CHEBI:35588 relationship: is_tautomer_of CHEBI:35589 [Term] id: CHEBI:35586 name: 1H-purine synonym: "1H-purine" EXACT [ChEBI:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1nc2c[nH]cnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h6H" RELATED InChI [ChEBI:] xref: Gmelin:2379911 "Gmelin Registry Number" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35589 relationship: is_tautomer_of CHEBI:35588 [Term] id: CHEBI:35588 name: 3H-purine synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1nc2cnc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35586 relationship: is_tautomer_of CHEBI:35589 [Term] id: CHEBI:35589 name: 9H-purine synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1ncc2nc[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h9H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number" xref: Gmelin:3120 "Gmelin Registry Number" xref: Beilstein:606899 "Beilstein Registry Number" is_a: CHEBI:35584 relationship: is_tautomer_of CHEBI:17258 relationship: is_tautomer_of CHEBI:35588 relationship: is_tautomer_of CHEBI:35586 [Term] id: CHEBI:16708 name: adenine alt_id: CHEBI:2470 alt_id: CHEBI:13733 alt_id: CHEBI:22236 alt_id: CHEBI:40579 synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Ade" RELATED [CBN:] synonym: "Adenin" RELATED [NIST Chemistry WebBook:] synonym: "6-Aminopurine" RELATED [KEGG COMPOUND:] synonym: "Adenine" EXACT [KEGG COMPOUND:] synonym: "A" RELATED [ChEBI:] synonym: "ADENINE" EXACT [MSDchem:] synonym: "C5H5N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2" RELATED InChI [ChEBI:] xref: Gmelin:3903 "Gmelin Registry Number" xref: Beilstein:608603 "Beilstein Registry Number" xref: ChemIDplus:73-24-5 "CAS Registry Number" xref: NIST Chemistry WebBook:73-24-5 "CAS Registry Number" xref: KEGG COMPOUND:73-24-5 "CAS Registry Number" xref: KEGG COMPOUND:C00147 "KEGG COMPOUND" xref: MSDchem:ADE "MSDchem" is_a: CHEBI:26386 relationship: has_parent_hydride CHEBI:35589 is_a: CHEBI:20706 [Term] id: CHEBI:29146 name: 1H-imidazo[2,1-i]purine synonym: "1,N(6)-ethenoadenine" RELATED [ChemIDplus:] synonym: "1H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "ethenoadenine" RELATED [ChEBI:] synonym: "C7H5N5" RELATED FORMULA [ChemIDplus:] synonym: "c1cn2cnc3nc[nH]c3c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:13875-63-3 "CAS Registry Number" is_a: CHEBI:25435 relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:36690 relationship: is_tautomer_of CHEBI:42173 [Term] id: CHEBI:25272 name: methyladenines relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:18083 name: 1-methyladenine alt_id: CHEBI:21802 alt_id: CHEBI:642 alt_id: CHEBI:11265 synonym: "1-methyl-1,9-dihydro-6H-purin-6-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-methyladenine" RELATED [ChEBI:] synonym: "1-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "1-methyladenine" EXACT [IntEnz:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C=NC2=C(N=CN2)C1=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5142-22-3 "CAS Registry Number" xref: KEGG COMPOUND:C02216 "KEGG COMPOUND" is_a: CHEBI:25272 [Term] id: CHEBI:38635 name: 3-methyladenine alt_id: CHEBI:1590 alt_id: CHEBI:21828 alt_id: CHEBI:40596 synonym: "3-methyl-3H-adenine" RELATED [ChemIDplus:] synonym: "6-amino-3-methylpurine" RELATED [NIST Chemistry WebBook:] synonym: "3-Methyladenine" EXACT [KEGG COMPOUND:] synonym: "3-methyl-3H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyladenine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-METHYL-3H-PURIN-6-YLAMINE" RELATED [MSDchem:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cn1cnc(N)c2ncnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:146087 "Beilstein Registry Number" xref: Gmelin:279109 "Gmelin Registry Number" xref: NIST Chemistry WebBook:5142-23-4 "CAS Registry Number" xref: KEGG COMPOUND:5142-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C00913 "KEGG COMPOUND" xref: ChemIDplus:5142-23-4 "CAS Registry Number" xref: MSDchem:ADK "MSDchem" is_a: CHEBI:25272 [Term] id: CHEBI:28871 name: 6-methylaminopurine alt_id: CHEBI:2214 alt_id: CHEBI:21890 synonym: "6-MAP" RELATED [ChemIDplus:] synonym: "6-Methyladenine" RELATED [ChemIDplus:] synonym: "N-methyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6-Monomethyladenine" RELATED [ChemIDplus:] synonym: "6-Methylaminopurine" EXACT [KEGG COMPOUND:] synonym: "N6-Methyladenine" RELATED [KEGG COMPOUND:] synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)/f/h7,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:443-72-1 "CAS Registry Number" xref: Beilstein:610040 "Beilstein Registry Number" xref: KEGG COMPOUND:443-72-1 "CAS Registry Number" xref: KEGG COMPOUND:C08434 "KEGG COMPOUND" is_a: CHEBI:21880 is_a: CHEBI:25272 [Term] id: CHEBI:28921 name: 7-methyladenine alt_id: CHEBI:2273 alt_id: CHEBI:21899 is_a: CHEBI:25272 [Term] id: CHEBI:38643 name: 6-isopentenylaminopurines alt_id: CHEBI:24908 alt_id: CHEBI:38642 relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:19717 name: 2-methylthio-N(6)-isopentenyladenine is_a: CHEBI:38643 is_a: CHEBI:35666 [Term] id: CHEBI:24289 name: glucosyl-N(6)-isopentenyladenines is_a: CHEBI:38643 is_a: CHEBI:23530 [Term] id: CHEBI:17660 name: N(6)-dimethylallyladenine alt_id: CHEBI:46485 alt_id: CHEBI:7407 alt_id: CHEBI:12669 alt_id: CHEBI:12658 alt_id: CHEBI:21866 synonym: "N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(gamma,gamma-Dimethylallylamino)purine" RELATED [KEGG COMPOUND:] synonym: "N6-(3-Methylbut-2-enyl)adenine" RELATED [KEGG COMPOUND:] synonym: "N6-(delta2-Isopentenyl)-adenine" RELATED [KEGG COMPOUND:] synonym: "N6-Dimethylallyladenine" RELATED [KEGG COMPOUND:] synonym: "N6-(3-methylbut-2-enyl)adenine" RELATED [ChEBI:] synonym: "N6-(delta2-isopentenyl)adenine" RELATED [ChEBI:] synonym: "iP" RELATED [ChEBI:] synonym: "C10H13N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)/f/h11,13H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2365-40-4 "CAS Registry Number" xref: KEGG COMPOUND:C04083 "KEGG COMPOUND" is_a: CHEBI:38643 is_a: CHEBI:23530 [Term] id: CHEBI:15333 name: zeatin synonym: "2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:1217241 "Beilstein Registry Number" is_a: CHEBI:38643 is_a: CHEBI:23530 [Term] id: CHEBI:16522 name: trans-zeatin alt_id: CHEBI:10107 alt_id: CHEBI:12882 alt_id: CHEBI:27359 synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [IUBMB:] synonym: "(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol" RELATED [ChemIDplus:] synonym: "(E)-zeatin" RELATED [ChemIDplus:] synonym: "(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" RELATED [KEGG COMPOUND:] synonym: "N6-(4-Hydroxyisopentenyl)adenine" RELATED [KEGG COMPOUND:] synonym: "Zeatin" RELATED [KEGG COMPOUND:] synonym: "C10H13N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/f/h11,13H" RELATED InChI [ChEBI:] xref: Beilstein:616241 "Beilstein Registry Number" xref: KEGG COMPOUND:32771-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C00371 "KEGG COMPOUND" xref: ChemIDplus:1637-39-4 "CAS Registry Number" is_a: CHEBI:15333 [Term] id: CHEBI:46570 name: cis-zeatin alt_id: CHEBI:46569 alt_id: CHEBI:12800 synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol" RELATED [MSDchem:] synonym: "(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H13N5O" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C\\CNc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-/f/h11,13H" RELATED InChI [ChEBI:] xref: MSDchem:ZEA "MSDchem" xref: Beilstein:1217242 "Beilstein Registry Number" is_a: CHEBI:15333 [Term] id: CHEBI:21880 name: 6-alkylaminopurines relationship: has_functional_parent CHEBI:16708 [Term] id: CHEBI:17874 name: dihydrozeatin alt_id: CHEBI:23794 alt_id: CHEBI:4596 alt_id: CHEBI:14165 synonym: "2-methyl-4-(1H-purin-6-ylamino)butan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-4-(9H-purin-6-ylamino)butan-1-ol" RELATED [ChEBI:] synonym: "N(6)-(4-hydroxyisopentanyl)adenine" RELATED [IUBMB:] synonym: "2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol" RELATED [KEGG COMPOUND:] synonym: "Dihydrozeatin" EXACT [KEGG COMPOUND:] synonym: "N6-(4-Hydroxyisopentanyl)adenine" RELATED [KEGG COMPOUND:] synonym: "dihydrozeatin" EXACT [IntEnz:] synonym: "C10H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CO)CCNC1=C2N=CN=C2N=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:23599-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C02029 "KEGG COMPOUND" is_a: CHEBI:21880 is_a: CHEBI:23530 [Term] id: CHEBI:43130 name: N(6)-(furan-2-ylmethyl)adenine relationship: has_functional_parent CHEBI:16708 is_a: CHEBI:24129 [Term] id: CHEBI:30756 name: adenin-9-yl group synonym: "6-amino-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "adenine group" RELATED [ChEBI:] synonym: "C5H4N5" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16708 [Term] id: CHEBI:16235 name: guanine alt_id: CHEBI:42948 alt_id: CHEBI:14372 alt_id: CHEBI:24443 alt_id: CHEBI:14371 alt_id: CHEBI:5563 synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Gua" RELATED [CBN:] synonym: "GUANINE" EXACT [MSDchem:] synonym: "G" RELATED [ChEBI:] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG COMPOUND:] synonym: "Guanine" EXACT [KEGG COMPOUND:] synonym: "C5H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2[nH]cnc2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h8,10H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:147911 "Beilstein Registry Number" xref: Gmelin:431879 "Gmelin Registry Number" xref: ChemIDplus:73-40-5 "CAS Registry Number" xref: NIST Chemistry WebBook:73-40-5 "CAS Registry Number" xref: MSDchem:GUN "MSDchem" xref: KEGG COMPOUND:73-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C00242 "KEGG COMPOUND" is_a: CHEBI:26386 relationship: has_parent_hydride CHEBI:35589 is_a: CHEBI:25810 is_a: CHEBI:20702 [Term] id: CHEBI:25305 name: methylguanines relationship: has_functional_parent CHEBI:16235 [Term] id: CHEBI:20689 name: 6-O-methylguanine is_a: CHEBI:25305 [Term] id: CHEBI:21803 name: 1-methylguanine is_a: CHEBI:25305 [Term] id: CHEBI:21818 name: N(2)-methylguanine is_a: CHEBI:25305 [Term] id: CHEBI:1604 name: 3-methylguanine synonym: "3-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:2958-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C02230 "KEGG COMPOUND" is_a: CHEBI:25305 [Term] id: CHEBI:27564 name: 2-amino-3-methyl-3,7-dihydro-6H-purin-6-one alt_id: CHEBI:20133 synonym: "2-amino-3-methyl-3,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "N(3)-methylguanine" RELATED [ChemIDplus:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "CN1C(N)=NC(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h8H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:981316 "Beilstein Registry Number" xref: ChemIDplus:2958-98-7 "CAS Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:46892 relationship: is_tautomer_of CHEBI:46893 [Term] id: CHEBI:46892 name: 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one synonym: "2-amino-3-methyl-3,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] xref: Beilstein:979248 "Beilstein Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:27564 relationship: is_tautomer_of CHEBI:46893 [Term] id: CHEBI:46893 name: 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one synonym: "2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "CN1C(=N)NC(=O)c2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h7,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:4424493 "Beilstein Registry Number" is_a: CHEBI:1604 relationship: is_tautomer_of CHEBI:27564 relationship: is_tautomer_of CHEBI:46892 [Term] id: CHEBI:2274 name: 7-methylguanine synonym: "7-Methylguanine" EXACT [KEGG COMPOUND:] synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:578-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C02242 "KEGG COMPOUND" is_a: CHEBI:25305 [Term] id: CHEBI:28664 name: 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one alt_id: CHEBI:20793 synonym: "2-amino-1,7-dihydro-7-methyl-6H-purin-6-one" RELATED [ChemIDplus:] synonym: "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-7-methylhypoxanthine" RELATED [ChemIDplus:] synonym: "7-methylguanine" RELATED [ChemIDplus:] synonym: "N(7)-methylguanine" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2N=C(N)NC(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h10H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:174245 "Beilstein Registry Number" xref: Gmelin:201577 "Gmelin Registry Number" xref: NIST Chemistry WebBook:578-76-7 "CAS Registry Number" xref: ChemIDplus:578-76-7 "CAS Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:46894 relationship: is_tautomer_of CHEBI:46897 [Term] id: CHEBI:46894 name: 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one synonym: "2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2NC(=N)NC(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h7,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:1110391 "Beilstein Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:28664 relationship: is_tautomer_of CHEBI:46897 [Term] id: CHEBI:46897 name: 2-amino-7-methyl-7H-purin-6-ol synonym: "2-amino-7-methyl-7H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N5O" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2nc(N)nc(O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h12H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:647372 "Beilstein Registry Number" is_a: CHEBI:2274 relationship: is_tautomer_of CHEBI:28664 relationship: is_tautomer_of CHEBI:46894 [Term] id: CHEBI:35602 name: chromene synonym: "chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:23232 [Term] id: CHEBI:35601 name: 2H-chromene synonym: "1,2-benzopyran" RELATED [ChemIDplus:] synonym: "2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "Delta-3-chromene" RELATED [NIST Chemistry WebBook:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:109871 "Beilstein Registry Number" xref: ChemIDplus:254-04-6 "CAS Registry Number" xref: NIST Chemistry WebBook:254-04-6 "CAS Registry Number" is_a: CHEBI:35602 relationship: is_tautomer_of CHEBI:35603 [Term] id: CHEBI:2367 name: abyssinone I synonym: "(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abyssinone I" EXACT [KEGG COMPOUND:] synonym: "C20H18O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(C)Oc2ccc(cc2C=C1)[C@@H]3CC(=O)c4ccc(O)cc4O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:77263-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C09318 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:35601 is_a: CHEBI:38748 [Term] id: CHEBI:35603 name: 4H-chromene synonym: "4H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "4H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1C=COc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:111589 "Beilstein Registry Number" xref: NIST Chemistry WebBook:254-03-5 "CAS Registry Number" is_a: CHEBI:35602 relationship: is_tautomer_of CHEBI:35601 [Term] id: CHEBI:27601 name: pteridine alt_id: CHEBI:26372 alt_id: CHEBI:8626 synonym: "1,3,5,8-tetraazanaphthalene" RELATED [ChemIDplus:] synonym: "azinepurine" RELATED [ChemIDplus:] synonym: "pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pteridine" EXACT [KEGG COMPOUND:] synonym: "C6H4N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cnc2ncncc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:115341 "Beilstein Registry Number" xref: Gmelin:364077 "Gmelin Registry Number" xref: ChemIDplus:91-18-9 "CAS Registry Number" xref: KEGG COMPOUND:91-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C07581 "KEGG COMPOUND" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:26373 [Term] id: CHEBI:36114 name: chromenylium synonym: "chromenium" RELATED [ChEBI:] synonym: "chromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[o+]cccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1562952 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:23232 [Term] id: CHEBI:36117 name: isochromene synonym: "isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38761 [Term] id: CHEBI:36115 name: 1H-isochromene synonym: "1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1OC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:109937 "Beilstein Registry Number" is_a: CHEBI:36117 relationship: is_tautomer_of CHEBI:36116 [Term] id: CHEBI:36116 name: 3H-isochromene synonym: "3H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8O" RELATED FORMULA [ChEBI:] synonym: "C1OC=C2C=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36117 relationship: is_tautomer_of CHEBI:36115 [Term] id: CHEBI:36119 name: isochromenylium synonym: "isochromenium" RELATED [ChEBI:] synonym: "isochromenylium" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c[o+]ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38761 [Term] id: CHEBI:36597 name: phthalazine synonym: "2,3-benzodiazine" RELATED [ChemIDplus:] synonym: "2,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "beta-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[d]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "phthalazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cnncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109240 "Beilstein Registry Number" xref: Gmelin:218064 "Gmelin Registry Number" xref: ChemIDplus:253-52-1 "CAS Registry Number" xref: NIST Chemistry WebBook:253-52-1 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38768 [Term] id: CHEBI:36616 name: quinoxaline synonym: "1,4-benzodiazine" RELATED [ChemIDplus:] synonym: "1,4-diazanaphthalene" RELATED [ChemIDplus:] synonym: "1,4-naphthyridine" RELATED [NIST Chemistry WebBook:] synonym: "Chinoxalin" RELATED [ChEBI:] synonym: "benzo[a]pyrazine" RELATED [NIST Chemistry WebBook:] synonym: "benzoparadiazine" RELATED [ChemIDplus:] synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109351 "Beilstein Registry Number" xref: Gmelin:82755 "Gmelin Registry Number" xref: ChemIDplus:91-19-0 "CAS Registry Number" xref: NIST Chemistry WebBook:91-19-0 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38771 [Term] id: CHEBI:38890 name: quinoxalin-2-ol synonym: "Oc1cnc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:36616 is_a: CHEBI:38891 [Term] id: CHEBI:36617 name: cinnoline synonym: "1,2-benzodiazine" RELATED [ChemIDplus:] synonym: "1,2-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-phenodiazine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]pyridazine" RELATED [NIST Chemistry WebBook:] synonym: "cinnoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109227 "Beilstein Registry Number" xref: Gmelin:1126565 "Gmelin Registry Number" xref: ChemIDplus:253-66-7 "CAS Registry Number" xref: NIST Chemistry WebBook:253-66-7 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38770 [Term] id: CHEBI:36620 name: quinolizine synonym: "quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38063 [Term] id: CHEBI:36618 name: 4H-quinolizine synonym: "4H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C=CC=CN12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2" RELATED InChI [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36619 relationship: is_tautomer_of CHEBI:36645 [Term] id: CHEBI:36619 name: 9aH-quinolizine synonym: "9aH-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C=CC=CN2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H" RELATED InChI [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36618 relationship: is_tautomer_of CHEBI:36645 [Term] id: CHEBI:36645 name: 2H-quinolizine synonym: "2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CN2C=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:36620 relationship: is_tautomer_of CHEBI:36618 relationship: is_tautomer_of CHEBI:36619 [Term] id: CHEBI:36621 name: quinazoline synonym: "1,3-benzodiazine" RELATED [NIST Chemistry WebBook:] synonym: "1,3-diazanaphthalene" RELATED [ChemIDplus:] synonym: "5,6-benzopyrimidine" RELATED [ChemIDplus:] synonym: "Chinazolin" RELATED [ChEBI:] synonym: "benzo[a]pyrimidine" RELATED [ChEBI:] synonym: "phenmiazine" RELATED [ChemIDplus:] synonym: "quinazoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2ncncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109370 "Beilstein Registry Number" xref: ChemIDplus:253-82-7 "CAS Registry Number" xref: NIST Chemistry WebBook:253-82-7 "CAS Registry Number" xref: Gmelin:663230 "Gmelin Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38530 [Term] id: CHEBI:36622 name: benzimidazole synonym: "Benzimidazol" RELATED [ChEBI:] synonym: "benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:22715 [Term] id: CHEBI:41275 name: 1H-benzimidazole alt_id: CHEBI:3028 alt_id: CHEBI:41272 synonym: "1,3-benzodiazole" RELATED [ChemIDplus:] synonym: "1,3-diazaindene" RELATED [ChemIDplus:] synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "o-benzimidazole" RELATED [NIST Chemistry WebBook:] synonym: "Benzimidazole" RELATED [KEGG COMPOUND:] synonym: "Hbim" RELATED [IUPAC:] synonym: "Hbzim" RELATED [IUPAC:] synonym: "azindole" RELATED [ChemIDplus:] synonym: "benzimidazole" RELATED [IUPAC:] synonym: "benzoglyoxaline" RELATED [ChemIDplus:] synonym: "BENZIMIDAZOLE" RELATED [MSDchem:] synonym: "C7H6N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]cnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:109682 "Beilstein Registry Number" xref: Gmelin:3106 "Gmelin Registry Number" xref: ChemIDplus:51-17-2 "CAS Registry Number" xref: KEGG COMPOUND:51-17-2 "CAS Registry Number" xref: NIST Chemistry WebBook:51-17-2 "CAS Registry Number" xref: KEGG COMPOUND:C02009 "KEGG COMPOUND" xref: MSDchem:BZI "MSDchem" is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:36623 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36641 is_a: CHEBI:38180 [Term] id: CHEBI:45979 name: thiabendazole alt_id: CHEBI:45977 alt_id: CHEBI:9526 synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" RELATED [MSDchem:] synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-benzimidazolyl)thiazole" RELATED [ChemIDplus:] synonym: "Equizole" RELATED BRAND_NAME [ChemIDplus:] synonym: "MK 360" RELATED [ChemIDplus:] synonym: "Mintezol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "TBZ" RELATED [ChemIDplus:] synonym: "Thiabendazole" EXACT [KEGG COMPOUND:] synonym: "Thibenzole" RELATED BRAND_NAME [ChemIDplus:] synonym: "Tiabendazole" RELATED [KEGG COMPOUND:] synonym: "C10H7N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2[nH]c(nc2c1)-c3cscn3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: DrugBank:DB00730 "DrugBank" xref: Patent:US3017415 "Patent" xref: MSDchem:TMG "MSDchem" xref: ChemIDplus:148-79-8 "CAS Registry Number" xref: Beilstein:611403 "Beilstein Registry Number" xref: KEGG DRUG:D00372 "KEGG DRUG" relationship: has_parent_hydride CHEBI:41275 is_a: CHEBI:22715 is_a: CHEBI:35444 [Term] id: CHEBI:40205 name: 5-methyl-1H-benzimidazole alt_id: CHEBI:40201 alt_id: CHEBI:33069 synonym: "5-METHYLBENZIMIDAZOLE" RELATED [MSDchem:] synonym: "5-methyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "6-methyl-1H-benzimidazole" RELATED [MSDchem:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=C2NC=NC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)" RELATED InChI [ChEBI:] xref: MSDchem:5MB "MSDchem" xref: Beilstein:2628 "Beilstein Registry Number" xref: ChemIDplus:614-97-1 "CAS Registry Number" xref: NIST Chemistry WebBook:614-97-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:41275 [Term] id: CHEBI:6704 name: mebendazole synonym: "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "MBDZ" RELATED [ChemIDplus:] synonym: "Mebendazole" EXACT [KEGG COMPOUND:] synonym: "Vermox" RELATED [ChemIDplus:] synonym: "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H13N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H" RELATED InChI [ChEBI:] xref: ChemIDplus:31431-39-7 "CAS Registry Number" xref: Beilstein:759809 "Beilstein Registry Number" xref: KEGG DRUG:D00368 "KEGG DRUG" is_a: CHEBI:35444 relationship: has_parent_hydride CHEBI:41275 is_a: CHEBI:22715 [Term] id: CHEBI:36623 name: 4H-benzimidazole synonym: "4H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2N=CN=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36641 [Term] id: CHEBI:36639 name: 2H-benzimidazole synonym: "2H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1N=C2C=CC=CC2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36623 relationship: is_tautomer_of CHEBI:36641 [Term] id: CHEBI:36641 name: 3aH-benzimidazole synonym: "3aH-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC2N=CN=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" RELATED InChI [ChEBI:] is_a: CHEBI:36622 relationship: is_tautomer_of CHEBI:41275 relationship: is_tautomer_of CHEBI:36639 relationship: is_tautomer_of CHEBI:36623 [Term] id: CHEBI:36624 name: naphthyridine synonym: "naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38180 [Term] id: CHEBI:36625 name: 1,5-naphthyridine synonym: "1,5-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,5-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,5-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109350 "Beilstein Registry Number" xref: ChemIDplus:254-79-5 "CAS Registry Number" xref: NIST Chemistry WebBook:254-79-5 "CAS Registry Number" xref: Gmelin:279001 "Gmelin Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36626 name: 1,7-naphthyridine synonym: "1,7-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2cnccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109360 "Beilstein Registry Number" xref: ChemIDplus:253-69-0 "CAS Registry Number" xref: NIST Chemistry WebBook:253-69-0 "CAS Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36627 name: 1,6-naphthyridine synonym: "1,6-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ccncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109369 "Beilstein Registry Number" xref: Gmelin:2399721 "Gmelin Registry Number" xref: ChemIDplus:253-72-5 "CAS Registry Number" xref: NIST Chemistry WebBook:253-72-5 "CAS Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36628 name: 1,8-naphthyridine synonym: "1,8-diazanaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-pyridopyridine" RELATED [NIST Chemistry WebBook:] synonym: "napy" RELATED [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109347 "Beilstein Registry Number" xref: ChemIDplus:254-60-4 "CAS Registry Number" xref: NIST Chemistry WebBook:254-60-4 "CAS Registry Number" xref: Gmelin:27124 "Gmelin Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36629 name: 2,7-naphthyridine synonym: "2,7-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2ccncc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:109228 "Beilstein Registry Number" xref: ChemIDplus:253-45-2 "CAS Registry Number" xref: NIST Chemistry WebBook:253-45-2 "CAS Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36630 name: 2,6-naphthyridine synonym: "2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cnccc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:1043067 "Gmelin Registry Number" xref: ChemIDplus:253-50-9 "CAS Registry Number" xref: NIST Chemistry WebBook:253-50-9 "CAS Registry Number" xref: Beilstein:606137 "Beilstein Registry Number" is_a: CHEBI:36624 [Term] id: CHEBI:36646 name: quinolizinylium synonym: "2,5-didehydro-2H-quinolizin-5-ium" RELATED [IUPAC:] synonym: "4a-azonianaphthalene" RELATED [IUPAC:] synonym: "5lambda(5)-quinolizin-5-ylium" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolizinium" RELATED [IUPAC:] synonym: "C9H8N" RELATED FORMULA [ChEBI:] synonym: "c1cc[n+]2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1423269 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38180 is_a: CHEBI:38063 [Term] id: CHEBI:36671 name: indazole synonym: "indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38769 is_a: CHEBI:38180 [Term] id: CHEBI:36669 name: 1H-indazole synonym: "1,2-diazaindene" RELATED [ChemIDplus:] synonym: "1H-benzopyrazole" RELATED [NIST Chemistry WebBook:] synonym: "1H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-azaindole" RELATED [NIST Chemistry WebBook:] synonym: "indazole" RELATED [ChemIDplus:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2[nH]ncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:271-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:271-44-3 "CAS Registry Number" is_a: CHEBI:36671 relationship: is_tautomer_of CHEBI:36670 [Term] id: CHEBI:36670 name: 2H-indazole synonym: "2H-indazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2n[nH]cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:36671 relationship: is_tautomer_of CHEBI:36669 [Term] id: CHEBI:36672 name: pyrrolizine synonym: "pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38522 [Term] id: CHEBI:36653 name: 1H-pyrrolizine synonym: "1H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cn2cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36672 relationship: is_tautomer_of CHEBI:36673 [Term] id: CHEBI:36673 name: 3H-pyrrolizine synonym: "3H-pyrrolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H7N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccn12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36672 relationship: is_tautomer_of CHEBI:36653 [Term] id: CHEBI:36790 name: benzofuran synonym: "benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] is_a: CHEBI:35259 is_a: CHEBI:35570 [Term] id: CHEBI:35260 name: 1-benzofuran alt_id: CHEBI:34570 alt_id: CHEBI:33075 alt_id: CHEBI:41220 synonym: "Benzofuran" RELATED [KEGG COMPOUND:] synonym: "1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[b]furan" RELATED [NIST Chemistry WebBook:] synonym: "coumaron" RELATED [ChemIDplus:] synonym: "coumarone" RELATED [NIST Chemistry WebBook:] synonym: "cumarone" RELATED [NIST Chemistry WebBook:] synonym: "BENZOFURAN" RELATED [MSDchem:] synonym: "C8H6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2occc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:271-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C14512 "KEGG COMPOUND" xref: Beilstein:107704 "Beilstein Registry Number" xref: Gmelin:260881 "Gmelin Registry Number" xref: ChemIDplus:271-89-6 "CAS Registry Number" xref: NIST Chemistry WebBook:271-89-6 "CAS Registry Number" xref: MSDchem:BZF "MSDchem" is_a: CHEBI:36790 is_a: CHEBI:38830 [Term] id: CHEBI:35261 name: 2-benzofuran synonym: "2-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "isobenzofuran" RELATED [IUPAC:] synonym: "C8H6O" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cocc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:1305644 "Beilstein Registry Number" is_a: CHEBI:36790 is_a: CHEBI:38831 [Term] id: CHEBI:35857 name: benzothiophene synonym: "benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35570 is_a: CHEBI:38767 [Term] id: CHEBI:35858 name: 1-benzothiophene synonym: "1-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "1-thiaindene" RELATED [ChemIDplus:] synonym: "benzo[b]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "benzothiofuran" RELATED [ChemIDplus:] synonym: "thianaphthene" RELATED [ChemIDplus:] synonym: "C8H6S" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2sccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:142782 "Gmelin Registry Number" xref: Beilstein:80580 "Beilstein Registry Number" xref: ChemIDplus:95-15-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-15-8 "CAS Registry Number" is_a: CHEBI:35857 is_a: CHEBI:38836 [Term] id: CHEBI:10112 name: zileuton synonym: "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea" RELATED [ChEBI:] synonym: "1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea" RELATED [ChEBI:] synonym: "Leutrol" RELATED [ChemIDplus:] synonym: "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea" RELATED [ChemIDplus:] synonym: "Zileuton" EXACT [KEGG DRUG:] synonym: "Zyflo (TN)" RELATED [KEGG DRUG:] synonym: "C11H12N2O2S" RELATED FORMULA [KEGG DRUG:] synonym: "CC(N(O)C(N)=O)c1cc2ccccc2s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/f/h12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:111406-87-2 "CAS Registry Number" xref: KEGG DRUG:111406-87-2 "CAS Registry Number" xref: KEGG DRUG:D00414 "KEGG DRUG" is_a: CHEBI:35856 relationship: has_parent_hydride CHEBI:35858 is_a: CHEBI:47857 is_a: CHEBI:38836 [Term] id: CHEBI:36953 name: 2-benzothiophene synonym: "2-benzothiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "benzo[c]thiophene" RELATED [NIST Chemistry WebBook:] synonym: "C8H6S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2cscc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:1280862 "Beilstein Registry Number" xref: ChemIDplus:270-82-6 "CAS Registry Number" xref: NIST Chemistry WebBook:270-82-6 "CAS Registry Number" xref: Gmelin:874374 "Gmelin Registry Number" is_a: CHEBI:35857 is_a: CHEBI:38837 [Term] id: CHEBI:38430 name: 1-benzazepine synonym: "1H-1-benzazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "N1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H" RELATED InChI [ChEBI:] xref: Beilstein:1363726 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:35676 is_a: CHEBI:38180 [Term] id: CHEBI:38431 name: 1,4-benzodiazepine synonym: "1H-1,4-benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "N1C=CN=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:264-64-2 "CAS Registry Number" is_a: CHEBI:22720 is_a: CHEBI:35570 [Term] id: CHEBI:5103 name: flumazenil synonym: "Anexate" RELATED BRAND_NAME [DrugBank:] synonym: "Lanexat" RELATED BRAND_NAME [DrugBank:] synonym: "ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "flumazenil" RELATED INN [ChemIDplus:] synonym: "flumazenilo" RELATED INN [ChemIDplus:] synonym: "flumazenilum" RELATED INN [ChemIDplus:] synonym: "C15H14FN3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)c1ncn-2c1CN(C)C(=O)c3cc(F)ccc-23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:4763661 "Beilstein Registry Number" xref: ChemIDplus:78755-81-4 "CAS Registry Number" xref: KEGG COMPOUND:C07825 "KEGG COMPOUND" xref: KEGG DRUG:D00697 "KEGG DRUG" xref: DrugBank:DB01205 "DrugBank" is_a: CHEBI:38431 is_a: CHEBI:50247 is_a: CHEBI:50267 is_a: CHEBI:50268 [Term] id: CHEBI:38581 name: oxazolo[4,5-b]pyridine synonym: "[1,3]oxazolo[4,5-b]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H4N2O" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ncoc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:3537692 "Beilstein Registry Number" is_a: CHEBI:35570 is_a: CHEBI:38765 [Term] id: CHEBI:35874 name: imidazo[1,2-c]pyrimidine synonym: "imidazo[1,2-c]pyrimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cc2nccn2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:606563 "Beilstein Registry Number" is_a: CHEBI:35875 is_a: CHEBI:35570 is_a: CHEBI:38180 [Term] id: CHEBI:29147 name: 3,N(4)-ethenocytosine synonym: "3,N(4)-Ethanocytosine" RELATED [ChemIDplus:] synonym: "ethenocytosine" RELATED [ChEBI:] synonym: "imidazo[1,2-c]pyrimidin-5(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N3O" RELATED FORMULA [ChemIDplus:] synonym: "O=C1NC=CC2NC=CN12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-5,7H,(H,8,10)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:55662-66-3 "CAS Registry Number" xref: Beilstein:607434 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:16040 relationship: has_parent_hydride CHEBI:35874 is_a: CHEBI:25435 [Term] id: CHEBI:38814 name: benzoxazole synonym: "1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Oxa-3-aza-1H-indene" RELATED [ChemIDplus:] synonym: "1-Oxa-3-azaindene" RELATED [ChemIDplus:] synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2ocnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:273-53-0 "CAS Registry Number" is_a: CHEBI:35570 is_a: CHEBI:46700 [Term] id: CHEBI:39097 name: benzotriazine synonym: "benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38180 is_a: CHEBI:35570 [Term] id: CHEBI:38011 name: 1,2,4-benzotriazine synonym: "1,2,4-Benzotriazene" RELATED [ChemIDplus:] synonym: "1,2,4-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2nncnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:111679 "Beilstein Registry Number" xref: ChemIDplus:254-87-5 "CAS Registry Number" is_a: CHEBI:39097 [Term] id: CHEBI:38010 name: apazone synonym: "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine" RELATED [ChemIDplus:] synonym: "5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione" RELATED [ChemIDplus:] synonym: "5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Azapropazone" RELATED [ChemIDplus:] synonym: "C16H20N4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCC1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13539-59-8 "CAS Registry Number" xref: Beilstein:623763 "Beilstein Registry Number" is_a: CHEBI:35841 is_a: CHEBI:35475 relationship: has_parent_hydride CHEBI:38011 [Term] id: CHEBI:38586 name: 1,2,3-benzotriazine synonym: "1,2,3-benzotriazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nnncc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:606374 "Beilstein Registry Number" is_a: CHEBI:39097 [Term] id: CHEBI:50092 name: 1H-pyrazolo[4,3-d]pyrimidine synonym: "C5H4N4" RELATED FORMULA [ChEBI:] synonym: "c1ncc2[nH]ncc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:3198 "Beilstein Registry Number" is_a: CHEBI:35570 [Term] id: CHEBI:40279 name: allopurinol alt_id: CHEBI:40276 alt_id: CHEBI:2601 synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "1H-pyrazolo[4,3-d]pyrimidin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Pyrazolo(3,4-d)pyrimidin-4-ol" RELATED [ChemIDplus:] synonym: "4-HPP" RELATED [NIST Chemistry WebBook:] synonym: "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine" RELATED [ChemIDplus:] synonym: "7H-purin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Allopurinol" EXACT [KEGG DRUG:] synonym: "Zyloprim (TN)" RELATED [KEGG DRUG:] synonym: "C5H4N4O" RELATED FORMULA [KEGG DRUG:] synonym: "Oc1ncnc2cn[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)/f/h9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:315-30-0 "CAS Registry Number" xref: KEGG DRUG:315-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:315-30-0 "CAS Registry Number" xref: KEGG DRUG:D00224 "KEGG DRUG" relationship: has_parent_hydride CHEBI:50092 is_a: CHEBI:35221 is_a: CHEBI:35634 [Term] id: CHEBI:36416 name: mancude organic heterotricyclic parents synonym: "mancude-ring organic heterotricyclic parents" RELATED [ChEBI:] is_a: CHEBI:35571 is_a: CHEBI:26979 [Term] id: CHEBI:36417 name: phenanthroline synonym: "phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12678-01-2 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:48835 [Term] id: CHEBI:44975 name: 1,10-phenanthroline alt_id: CHEBI:476 alt_id: CHEBI:44973 synonym: "1,10-Phenanthroline" EXACT [KEGG COMPOUND:] synonym: "1,10-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-diazaphenanthrene" RELATED [ChemIDplus:] synonym: "o-Phenanthroline" RELATED [KEGG COMPOUND:] synonym: "orthophenanthroline" RELATED [ChemIDplus:] synonym: "phen" RELATED [IUPAC:] synonym: "1,10-PHENANTHROLINE" EXACT [MSDchem:] synonym: "C12H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1cnc2c(c1)ccc3cccnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:126461 "Beilstein Registry Number" xref: Gmelin:4040 "Gmelin Registry Number" xref: ChemIDplus:66-71-7 "CAS Registry Number" xref: KEGG COMPOUND:66-71-7 "CAS Registry Number" xref: NIST Chemistry WebBook:66-71-7 "CAS Registry Number" xref: KEGG COMPOUND:C00604 "KEGG COMPOUND" xref: MSDchem:PHN "MSDchem" is_a: CHEBI:36417 [Term] id: CHEBI:36418 name: 1,7-phenanthroline synonym: "1,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2c(c1)ccc3ncccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:230-46-6 "CAS Registry Number" xref: NIST Chemistry WebBook:230-46-6 "CAS Registry Number" xref: Gmelin:306761 "Gmelin Registry Number" xref: Beilstein:4759 "Beilstein Registry Number" is_a: CHEBI:36417 [Term] id: CHEBI:36419 name: 4,7-phenanthroline synonym: "4,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cnc2ccc3ncccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:126303 "Beilstein Registry Number" xref: Gmelin:218514 "Gmelin Registry Number" xref: ChemIDplus:230-07-9 "CAS Registry Number" xref: NIST Chemistry WebBook:230-07-9 "CAS Registry Number" is_a: CHEBI:36417 [Term] id: CHEBI:36421 name: phenanthridine synonym: "3,4-benzoisoquinoline" RELATED [ChemIDplus:] synonym: "3,4-benzoquinoline" RELATED [NIST Chemistry WebBook:] synonym: "6-phenanthridine" RELATED [ChemIDplus:] synonym: "9-azaphenanthrene" RELATED [NIST Chemistry WebBook:] synonym: "benzo[c]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)cnc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:229-87-8 "CAS Registry Number" xref: NIST Chemistry WebBook:229-87-8 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:39206 [Term] id: CHEBI:42478 name: ethidium def: "The fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA." [] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "ETHIDIUM" EXACT [MSDchem:] synonym: "ethidium cation" RELATED [ChemIDplus:] synonym: "homidium" RELATED [ChemIDplus:] synonym: "C21H20N3" RELATED FORMULA [ChEBI:] synonym: "CC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1/fC21H20N3/h23H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:3546-21-2 "CAS Registry Number" xref: ChemIDplus:3627183 "Beilstein Registry Number" xref: Gmelin:981639 "Gmelin Registry Number" xref: MSDchem:ET "MSDchem" relationship: is_part_of CHEBI:4883 relationship: has_parent_hydride CHEBI:36421 is_a: CHEBI:24853 [Term] id: CHEBI:36420 name: acridine synonym: "10-azaanthracene" RELATED [ChemIDplus:] synonym: "2,3,5,6-dibenzopyridine" RELATED [ChemIDplus:] synonym: "2,3-benzoquinoline" RELATED [ChemIDplus:] synonym: "9-azaanthracene" RELATED [ChemIDplus:] synonym: "Akridin" RELATED [NIST Chemistry WebBook:] synonym: "acridine" EXACT IUPAC_NAME [IUPAC:] synonym: "acrydine" RELATED [NIST Chemistry WebBook:] synonym: "benzo[b]quinoline" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,e]pyridine" RELATED [NIST Chemistry WebBook:] synonym: "C13H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" RELATED InChI [ChEBI:] xref: Beilstein:120200 "Beilstein Registry Number" xref: Gmelin:143403 "Gmelin Registry Number" xref: ChemIDplus:260-94-6 "CAS Registry Number" xref: NIST Chemistry WebBook:260-94-6 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:22213 [Term] id: CHEBI:3391 name: carbazole synonym: "Carbazole" EXACT [KEGG COMPOUND:] synonym: "carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:86-74-8 "CAS Registry Number" xref: KEGG COMPOUND:C08060 "KEGG COMPOUND" is_a: CHEBI:36416 is_a: CHEBI:48513 [Term] id: CHEBI:27543 name: 9H-carbazole alt_id: CHEBI:40336 alt_id: CHEBI:23006 synonym: "9-azafluorene" RELATED [ChemIDplus:] synonym: "9H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "carbazole" RELATED [ChemIDplus:] synonym: "dibenzo[b,d]pyrrole" RELATED [NIST Chemistry WebBook:] synonym: "diphenylenimide" RELATED [ChemIDplus:] synonym: "diphenylenimine" RELATED [ChemIDplus:] synonym: "diphenylenimine" RELATED [NIST Chemistry WebBook:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)[nH]c3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" RELATED InChI [ChEBI:] xref: Gmelin:102490 "Gmelin Registry Number" xref: Beilstein:3956 "Beilstein Registry Number" xref: ChemIDplus:86-74-8 "CAS Registry Number" xref: NIST Chemistry WebBook:86-74-8 "CAS Registry Number" xref: UM-BBD:c0444 "UM-BBD compID" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36422 name: 3H-carbazole synonym: "3H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36423 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36423 name: 1H-carbazole synonym: "1H-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C1=Nc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:9478749 "Beilstein Registry Number" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:36424 [Term] id: CHEBI:36424 name: 4aH-carbazole synonym: "4aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C(C=C1)=Nc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H" RELATED InChI [ChEBI:] is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36425 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 [Term] id: CHEBI:36425 name: 8aH-carbazole synonym: "8aH-carbazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1=CC2N=C3C=CC=CC3=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H" RELATED InChI [ChEBI:] xref: Beilstein:9477591 "Beilstein Registry Number" is_a: CHEBI:3391 relationship: is_tautomer_of CHEBI:36424 relationship: is_tautomer_of CHEBI:27543 relationship: is_tautomer_of CHEBI:36422 relationship: is_tautomer_of CHEBI:36423 [Term] id: CHEBI:36430 name: perimidine synonym: "perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39204 [Term] id: CHEBI:36426 name: 1H-perimidine synonym: "1H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "perimidine" RELATED [ChemIDplus:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "N1C=Nc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:129318 "Beilstein Registry Number" xref: ChemIDplus:204-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:204-02-4 "CAS Registry Number" is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36427 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36428 name: 4H-perimidine synonym: "4H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3ncnc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36427 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36427 name: 6H-perimidine synonym: "6H-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ncnc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36429 [Term] id: CHEBI:36429 name: 9bH-perimidine synonym: "9bH-perimidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC=CC3=NC=NC(=C1)C23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H" RELATED InChI [ChEBI:] is_a: CHEBI:36430 relationship: is_tautomer_of CHEBI:36426 relationship: is_tautomer_of CHEBI:36428 relationship: is_tautomer_of CHEBI:36427 [Term] id: CHEBI:36440 name: xanthene synonym: "xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38835 [Term] id: CHEBI:10057 name: 9H-xanthene synonym: "10H-9-oxaanthracene" RELATED [ChemIDplus:] synonym: "9H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthan" RELATED [KEGG COMPOUND:] synonym: "Xanthene" RELATED [KEGG COMPOUND:] synonym: "dibenzo[a,e]pyran" RELATED [NIST Chemistry WebBook:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1c2ccccc2Oc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:133939 "Beilstein Registry Number" xref: Gmelin:83576 "Gmelin Registry Number" xref: ChemIDplus:92-83-1 "CAS Registry Number" xref: KEGG COMPOUND:92-83-1 "CAS Registry Number" xref: NIST Chemistry WebBook:92-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C01464 "KEGG COMPOUND" is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:36441 relationship: is_tautomer_of CHEBI:36442 [Term] id: CHEBI:36441 name: 3H-xanthene synonym: "3H-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Cc3ccccc3OC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:10057 relationship: is_tautomer_of CHEBI:36442 [Term] id: CHEBI:36442 name: 4aH-xanthene synonym: "4aH-xanthene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10O" RELATED FORMULA [ChEBI:] synonym: "O1C2C=CC=CC2=Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H" RELATED InChI [ChEBI:] is_a: CHEBI:36440 relationship: is_tautomer_of CHEBI:36441 relationship: is_tautomer_of CHEBI:10057 [Term] id: CHEBI:36674 name: phenazine synonym: "9,10-diazaanthracene" RELATED [ChemIDplus:] synonym: "acridizine" RELATED [ChemIDplus:] synonym: "azophenylene" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo-p-diazine" RELATED [NIST Chemistry WebBook:] synonym: "dibenzoparadiazine" RELATED [ChemIDplus:] synonym: "dibenzopyrazine" RELATED [NIST Chemistry WebBook:] synonym: "phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ccccc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:126500 "Beilstein Registry Number" xref: Gmelin:201469 "Gmelin Registry Number" xref: ChemIDplus:92-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:92-82-0 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:36680 is_a: CHEBI:38180 is_a: CHEBI:39201 [Term] id: CHEBI:36677 name: benzo[de]isoquinoline synonym: "benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39200 [Term] id: CHEBI:36676 name: 1H-benzo[de]isoquinoline synonym: "1H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1N=Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:6844162 "Beilstein Registry Number" is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36678 relationship: is_tautomer_of CHEBI:36679 [Term] id: CHEBI:36678 name: 4H-benzo[de]isoquinoline synonym: "4H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cccc3cncc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36676 relationship: is_tautomer_of CHEBI:36679 [Term] id: CHEBI:36679 name: 6H-benzo[de]isoquinoline synonym: "6H-benzo[de]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9N" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2cncc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36677 relationship: is_tautomer_of CHEBI:36678 relationship: is_tautomer_of CHEBI:36676 [Term] id: CHEBI:36690 name: imidazo[2,1-i]purine synonym: "imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N5" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:39202 [Term] id: CHEBI:42173 name: 3H-imidazo[2,1-i]purine alt_id: CHEBI:36689 alt_id: CHEBI:42167 synonym: "3H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N5" RELATED FORMULA [ChEBI:] synonym: "c1cn2cnc3[nH]cnc3c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1107778 "Beilstein Registry Number" is_a: CHEBI:36690 relationship: is_tautomer_of CHEBI:29146 [Term] id: CHEBI:36708 name: 1H-imidazo[4,5-c]quinoline synonym: "1H-imidazo[4,5-c]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7N3" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc3nc[nH]c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38776 [Term] id: CHEBI:37321 name: benzo[g]pteridine synonym: "benzo[g]pteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc2nc3ncncc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H" RELATED InChI [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:38925 [Term] id: CHEBI:37932 name: phenothiazine synonym: "Phenothiazin" RELATED [ChEBI:] synonym: "phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] is_a: CHEBI:36416 is_a: CHEBI:24852 is_a: CHEBI:38093 [Term] id: CHEBI:37931 name: 10H-phenothiazine synonym: "10H-Phenothiazin" RELATED [NIST Chemistry WebBook:] synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzo-1,4-thiazine" RELATED [ChemIDplus:] synonym: "phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "N1c2ccccc2Sc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" RELATED InChI [ChEBI:] xref: Beilstein:143237 "Beilstein Registry Number" xref: ChemIDplus:92-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:92-84-2 "CAS Registry Number" is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37933 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:37933 name: 4aH-phenothiazine synonym: "4aH-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "S1C2C=CC=CC2=Nc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" RELATED InChI [ChEBI:] xref: Beilstein:1211644 "Beilstein Registry Number" is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:37934 name: 1H-phenothiazine synonym: "1H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2Sc3ccccc3N=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37933 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37935 [Term] id: CHEBI:37935 name: 3H-phenothiazine synonym: "3H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H9NS" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=Nc3ccccc3SC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" RELATED InChI [ChEBI:] is_a: CHEBI:37932 relationship: is_tautomer_of CHEBI:37934 relationship: is_tautomer_of CHEBI:37931 relationship: is_tautomer_of CHEBI:37933 [Term] id: CHEBI:38053 name: tri-s-triazine synonym: "1,3,4,6,7,9,9b-heptaazaphenalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7" RELATED FORMULA [ChEBI:] synonym: "C1=NC2=NC=NC3=NC=NC(=N1)N23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:204-34-2 "CAS Registry Number" xref: NIST Chemistry WebBook:204-34-2 "CAS Registry Number" xref: Beilstein:5529795 "Beilstein Registry Number" is_a: CHEBI:36416 is_a: CHEBI:39193 [Term] id: CHEBI:23681 name: dibenzothiophene synonym: "9-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-thiafluorene" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-diyl sulfide" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,d]thiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "dibenzothiophene" EXACT [ChemIDplus:] synonym: "diphenylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "C12H8S" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)sc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:121101 "Beilstein Registry Number" xref: ChemIDplus:132-65-0 "CAS Registry Number" xref: NIST Chemistry WebBook:132-65-0 "CAS Registry Number" xref: Gmelin:83631 "Gmelin Registry Number" xref: ChEBI:c0118 "UM-BBD compID" is_a: CHEBI:23684 is_a: CHEBI:36416 [Term] id: CHEBI:17212 name: dibenzothiophene-1,2-diol alt_id: CHEBI:505 alt_id: CHEBI:11157 synonym: "dibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxydibenzothiophene" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydroxydibenzothiophene" RELATED [IntEnz:] synonym: "C12H8O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C2SC3=C(C=CC=C3)C2=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06722 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:23681 is_a: CHEBI:23684 [Term] id: CHEBI:28891 name: oxanthrene alt_id: CHEBI:23678 alt_id: CHEBI:4497 synonym: "dibenzo[1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[1,4]dioxine" RELATED [IUPAC:] synonym: "dibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "dibenzo[b,e][1,4]dioxine" RELATED [IUPAC:] synonym: "dibenzodioxin" RELATED [ChemIDplus:] synonym: "diphenylene dioxide" RELATED [ChemIDplus:] synonym: "oxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "phenodioxin" RELATED [NIST Chemistry WebBook:] synonym: "Dibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O1c2ccccc2Oc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:143227 "Beilstein Registry Number" xref: NIST Chemistry WebBook:262-12-4 "CAS Registry Number" xref: Gmelin:280302 "Gmelin Registry Number" xref: ChemIDplus:262-12-4 "CAS Registry Number" xref: UM-BBD:c0426 "UM-BBD compID" xref: KEGG COMPOUND:262-12-4 "CAS Registry Number" xref: KEGG COMPOUND:C07732 "KEGG COMPOUND" is_a: CHEBI:36680 is_a: CHEBI:36416 is_a: CHEBI:38180 is_a: CHEBI:38104 is_a: CHEBI:23825 [Term] id: CHEBI:47802 name: 5H-dibenzo[b,f]azepine synonym: "2,2'-iminostilbene" RELATED [ChemIDplus:] synonym: "2,3,6,7-dibenzazepine" RELATED [NIST Chemistry WebBook:] synonym: "5H-Dibenz[b,f]azepin" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC:] synonym: "o,o'-iminostilbene" RELATED [NIST Chemistry WebBook:] synonym: "dibenz(b,f)azepine" RELATED [NIST Chemistry WebBook:] synonym: "iminostilbene" RELATED [ChemIDplus:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] synonym: "N1c2ccccc2C=Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" RELATED InChI [ChEBI:] xref: Beilstein:1343358 "Beilstein Registry Number" xref: ChemIDplus:256-96-2 "CAS Registry Number" xref: NIST Chemistry WebBook:256-96-2 "CAS Registry Number" is_a: CHEBI:36416 is_a: CHEBI:47804 [Term] id: CHEBI:36388 name: saturated organic heterocyclic parents synonym: "saturated heterocyclic parent hydride" RELATED [ChEBI:] synonym: "saturated heterocyclic parent hydrides" RELATED [ChEBI:] is_a: CHEBI:35552 [Term] id: CHEBI:36389 name: saturated organic heteromonocyclic parents synonym: "saturated heteromonocyclic parent hydride" RELATED [ChEBI:] synonym: "saturated heteromonocyclic parent hydrides" RELATED [ChEBI:] is_a: CHEBI:36388 is_a: CHEBI:25693 [Term] id: CHEBI:27561 name: oxirane alt_id: CHEBI:24001 alt_id: CHEBI:4900 synonym: "1,2-epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "Anprolene" RELATED [NIST Chemistry WebBook:] synonym: "epoxyethane" RELATED [NIST Chemistry WebBook:] synonym: "ethene oxide" RELATED [NIST Chemistry WebBook:] synonym: "oxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Ethylene oxide" RELATED [KEGG COMPOUND:] synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:102378 "Beilstein Registry Number" xref: Gmelin:676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:75-21-8 "CAS Registry Number" xref: ChemIDplus:75-21-8 "CAS Registry Number" xref: ChEBI:c0527 "UM-BBD compID" xref: KEGG COMPOUND:75-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C06548 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:25435 [Term] id: CHEBI:30721 name: epoxy group synonym: "epoxy" RELATED [ChEBI:] synonym: "oxirane-2,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27561 [Term] id: CHEBI:29129 name: 2-chlorooxirane synonym: "1-Chlorooxirane" RELATED [ChemIDplus:] synonym: "2-Chlorooxirane" EXACT [ChemIDplus:] synonym: "2-chlorooxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroepoxyethane" RELATED [ChemIDplus:] synonym: "Chloroethylene oxide" RELATED [ChemIDplus:] synonym: "Chlorooxirane" RELATED [ChemIDplus:] synonym: "Monochloroethylene oxide" RELATED [ChemIDplus:] synonym: "C2H3ClO" RELATED FORMULA [ChemIDplus:] synonym: "ClC1CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3ClO/c3-2-1-4-2/h2H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7763-77-1 "CAS Registry Number" relationship: has_parent_hydride CHEBI:27561 is_a: CHEBI:36683 [Term] id: CHEBI:33135 name: pyrrolidine synonym: "azolidine" RELATED [ChemIDplus:] synonym: "pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydropyrrole" RELATED [ChemIDplus:] synonym: "tetramethylenimine" RELATED [ChemIDplus:] synonym: "C4H9N" RELATED FORMULA [ChEBI:] synonym: "C1CCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102395 "Beilstein Registry Number" xref: ChemIDplus:123-75-1 "CAS Registry Number" xref: NIST Chemistry WebBook:123-75-1 "CAS Registry Number" xref: Gmelin:1704 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38260 is_a: CHEBI:37949 [Term] id: CHEBI:28568 name: piperazine alt_id: CHEBI:26143 alt_id: CHEBI:8235 synonym: "Vermizine (TN)" RELATED [KEGG DRUG:] synonym: "piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Diethylenediamine" RELATED [KEGG COMPOUND:] synonym: "Piperazine" EXACT [KEGG COMPOUND:] synonym: "C4H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102555 "Beilstein Registry Number" xref: ChemIDplus:110-85-0 "CAS Registry Number" xref: NIST Chemistry WebBook:110-85-0 "CAS Registry Number" xref: Gmelin:25695 "Gmelin Registry Number" xref: KEGG DRUG:D00807 "KEGG DRUG" xref: KEGG COMPOUND:110-85-0 "CAS Registry Number" xref: KEGG COMPOUND:C07973 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:37949 is_a: CHEBI:26144 [Term] id: CHEBI:33138 name: pyrazolidine synonym: "pyrazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "C1CNNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102461 "Beilstein Registry Number" xref: NIST Chemistry WebBook:504-70-1 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38312 is_a: CHEBI:37949 [Term] id: CHEBI:33137 name: imidazolidine synonym: "imidazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2" RELATED FORMULA [ChEBI:] synonym: "C1CNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102462 "Beilstein Registry Number" xref: ChemIDplus:504-74-5 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38261 is_a: CHEBI:37949 [Term] id: CHEBI:34856 name: morpholine synonym: "Morpholine" EXACT [KEGG COMPOUND:] synonym: "Tetrahydro-1,4-oxazine" RELATED [KEGG COMPOUND:] synonym: "morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1COCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102549 "Beilstein Registry Number" xref: ChemIDplus:110-91-8 "CAS Registry Number" xref: KEGG COMPOUND:110-91-8 "CAS Registry Number" xref: NIST Chemistry WebBook:110-91-8 "CAS Registry Number" xref: Gmelin:1803 "Gmelin Registry Number" xref: KEGG COMPOUND:C14452 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:38785 [Term] id: CHEBI:36392 name: thiomorpholine synonym: "1,4-Thiazan" RELATED [NIST Chemistry WebBook:] synonym: "1,4-thiazane" RELATED [NIST Chemistry WebBook:] synonym: "1-thia-4-azacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "parathiazan" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-1,4-thiazine" RELATED [NIST Chemistry WebBook:] synonym: "thiamorpholine" RELATED [ChemIDplus:] synonym: "thiazolidinane" RELATED [ChemIDplus:] synonym: "thiomorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NS" RELATED FORMULA [ChEBI:] synonym: "C1CSCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102550 "Beilstein Registry Number" xref: ChemIDplus:123-90-0 "CAS Registry Number" xref: NIST Chemistry WebBook:123-90-0 "CAS Registry Number" xref: Gmelin:362726 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:36393 [Term] id: CHEBI:30965 name: oxetane synonym: "1,3-epoxypropane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-propylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "1,3-trimethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "oxetane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O" RELATED FORMULA [ChEBI:] synonym: "C1COC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O/c1-2-4-3-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102382 "Beilstein Registry Number" xref: Gmelin:239520 "Gmelin Registry Number" xref: ChemIDplus:503-30-0 "CAS Registry Number" xref: NIST Chemistry WebBook:503-30-0 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38784 [Term] id: CHEBI:33132 name: arsolane synonym: "arsolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9As" RELATED FORMULA [ChEBI:] synonym: "C1CC[AsH]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9As/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102399 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38783 [Term] id: CHEBI:37391 name: 1,4,7,10-tetraazacyclododecane synonym: "1,4,7,10-tetraazacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[12]aneN4" RELATED [IUPAC:] synonym: "cyclen" RELATED [ChemIDplus:] synonym: "C8H20N4" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:294-90-6 "CAS Registry Number" xref: Gmelin:50235 "Gmelin Registry Number" xref: Beilstein:606114 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37411 is_a: CHEBI:37949 [Term] id: CHEBI:37401 name: 1,4,8,11-tetraazacyclotetradecane synonym: "1,4,8,11-tetraazacyclo-tetradecane" RELATED [NIST Chemistry WebBook:] synonym: "1,4,8,11-tetraazacyclotetradecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[14]aneN4" RELATED [IUPAC:] synonym: "cyclam" RELATED [ChemIDplus:] synonym: "C10H24N4" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2" RELATED InChI [ChEBI:] xref: Beilstein:111811 "Beilstein Registry Number" xref: ChemIDplus:295-37-4 "CAS Registry Number" xref: NIST Chemistry WebBook:295-37-4 "CAS Registry Number" xref: Gmelin:4059 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37411 relationship: is_part_of CHEBI:37402 relationship: is_part_of CHEBI:38076 is_a: CHEBI:37949 [Term] id: CHEBI:37405 name: 1,4,7-triazonane synonym: "1,4,7-triazacyclononane" RELATED [ChemIDplus:] synonym: "1,4,7-triazonane" EXACT IUPAC_NAME [IUPAC:] synonym: "[9]aneN3" RELATED [IUPAC:] synonym: "tacn" RELATED [IUPAC:] synonym: "C6H15N3" RELATED FORMULA [ChEBI:] synonym: "C1CNCCNCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2" RELATED InChI [ChEBI:] xref: Gmelin:2614 "Gmelin Registry Number" xref: ChemIDplus:4730-54-5 "CAS Registry Number" xref: Beilstein:773877 "Beilstein Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37411 is_a: CHEBI:37949 [Term] id: CHEBI:37418 name: 1,4,7-trithionane synonym: "1,4,7-trithionane" EXACT IUPAC_NAME [IUPAC:] synonym: "[9]aneS3" RELATED [IUPAC:] synonym: "C6H12S3" RELATED FORMULA [ChEBI:] synonym: "C1CSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1616445 "Beilstein Registry Number" xref: Gmelin:49987 "Gmelin Registry Number" xref: ChemIDplus:6573-11-1 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:37437 [Term] id: CHEBI:37438 name: 1,4,7,10-tetrathiacyclododecane synonym: "1,4,7,10-tetrathiacyclododecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[12]aneS4" RELATED [IUPAC:] synonym: "C8H16S4" RELATED FORMULA [ChEBI:] synonym: "C1CSCCSCCSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" RELATED InChI [ChEBI:] xref: Beilstein:1680242 "Beilstein Registry Number" xref: ChemIDplus:25423-56-7 "CAS Registry Number" xref: NIST Chemistry WebBook:25423-56-7 "CAS Registry Number" xref: Gmelin:3535 "Gmelin Registry Number" is_a: CHEBI:37437 is_a: CHEBI:36389 [Term] id: CHEBI:38026 name: triazinane synonym: "triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38778 is_a: CHEBI:37949 [Term] id: CHEBI:38027 name: 1,3,5-triazinane synonym: "1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1NCNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:110-90-7 "CAS Registry Number" xref: Beilstein:635765 "Beilstein Registry Number" is_a: CHEBI:38026 is_a: CHEBI:38779 [Term] id: CHEBI:38040 name: 1,2,3-triazinane synonym: "1,2,3-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1CNNNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] is_a: CHEBI:38026 [Term] id: CHEBI:38041 name: 1,2,4-triazinane synonym: "1,2,4-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3" RELATED FORMULA [ChEBI:] synonym: "C1CNNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:8477997 "Beilstein Registry Number" is_a: CHEBI:38026 [Term] id: CHEBI:38335 name: dithiolane alt_id: CHEBI:38334 alt_id: CHEBI:38078 synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:39192 is_a: CHEBI:38106 is_a: CHEBI:36389 [Term] id: CHEBI:38226 name: 1,2-dithiolane synonym: "1,2-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S2/c1-2-4-5-3-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102454 "Beilstein Registry Number" xref: Gmelin:1029938 "Gmelin Registry Number" xref: ChemIDplus:557-22-2 "CAS Registry Number" xref: NIST Chemistry WebBook:557-22-2 "CAS Registry Number" is_a: CHEBI:38335 [Term] id: CHEBI:38079 name: 1,3-dithiolane synonym: "1,3-dithiacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S2" RELATED FORMULA [ChEBI:] synonym: "C1CSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S2/c1-2-5-3-4-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102455 "Beilstein Registry Number" xref: ChemIDplus:4829-04-3 "CAS Registry Number" xref: NIST Chemistry WebBook:4829-04-3 "CAS Registry Number" xref: Gmelin:82036 "Gmelin Registry Number" is_a: CHEBI:38335 [Term] id: CHEBI:26911 name: oxolane synonym: "1,4-epoxybutane" RELATED [ChemIDplus:] synonym: "THF" RELATED [ChemIDplus:] synonym: "butane alpha,delta-oxide" RELATED [NIST Chemistry WebBook:] synonym: "butylene oxide" RELATED [UM-BBD:] synonym: "furanidine" RELATED [UM-BBD:] synonym: "oxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydrofuran" RELATED [IUPAC:] synonym: "tetramethylene oxide" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O" RELATED FORMULA [ChEBI:] synonym: "C1CCOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102391 "Beilstein Registry Number" xref: ChemIDplus:109-99-9 "CAS Registry Number" xref: NIST Chemistry WebBook:109-99-9 "CAS Registry Number" xref: Gmelin:1767 "Gmelin Registry Number" xref: UM-BBD:c0019 "UM-BBD compID" is_a: CHEBI:26912 is_a: CHEBI:36389 [Term] id: CHEBI:30968 name: azetidine synonym: "azacyclobutane" RELATED [NIST Chemistry WebBook:] synonym: "azetidine" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylene imine" RELATED [NIST Chemistry WebBook:] synonym: "trimethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "C3H7N" RELATED FORMULA [ChEBI:] synonym: "C1CNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102384 "Beilstein Registry Number" xref: ChemIDplus:503-29-7 "CAS Registry Number" xref: NIST Chemistry WebBook:503-29-7 "CAS Registry Number" xref: Gmelin:986 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38777 is_a: CHEBI:37949 [Term] id: CHEBI:30969 name: aziridine alt_id: CHEBI:2954 alt_id: CHEBI:24004 synonym: "EI" RELATED [NIST Chemistry WebBook:] synonym: "azacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "dimethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "ethyleneimine" RELATED [ChemIDplus:] synonym: "ethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "Aziridine" EXACT [KEGG COMPOUND:] synonym: "aziridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:102380 "Beilstein Registry Number" xref: ChemIDplus:151-56-4 "CAS Registry Number" xref: KEGG COMPOUND:151-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:151-56-4 "CAS Registry Number" xref: Gmelin:616 "Gmelin Registry Number" xref: KEGG COMPOUND:C11687 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:22681 is_a: CHEBI:37949 is_a: CHEBI:22333 [Term] id: CHEBI:48050 name: acetimidoyl group relationship: has_parent_hydride CHEBI:30969 is_a: CHEBI:33456 [Term] id: CHEBI:18049 name: piperidine alt_id: CHEBI:26146 alt_id: CHEBI:45123 alt_id: CHEBI:14841 alt_id: CHEBI:8238 synonym: "pip" RELATED [IUPAC:] synonym: "piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "piperidine" EXACT [IntEnz:] synonym: "Azacyclohexane" RELATED [KEGG COMPOUND:] synonym: "Hexahydropyridine" RELATED [KEGG COMPOUND:] synonym: "Piperidine" EXACT [KEGG COMPOUND:] synonym: "C5H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:110-89-4 "CAS Registry Number" xref: KEGG COMPOUND:C01746 "KEGG COMPOUND" is_a: CHEBI:36389 is_a: CHEBI:37949 is_a: CHEBI:26151 [Term] id: CHEBI:38330 name: oxazolidine synonym: "oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38329 [Term] id: CHEBI:50310 name: 1,3-oxazolidine synonym: "1,3-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "oxazolidine" RELATED [ChemIDplus:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "C1COCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102468 "Beilstein Registry Number" xref: ChemIDplus:504-76-7 "CAS Registry Number" is_a: CHEBI:38330 [Term] id: CHEBI:50311 name: 1,2-oxazolidine synonym: "1,2-oxazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-oxazolidine" EXACT [NIST Chemistry WebBook:] synonym: "1-oxa-2-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "2-isoxazolidine" RELATED [NIST Chemistry WebBook:] synonym: "isoxazolidine" RELATED [ChemIDplus:] synonym: "C3H7NO" RELATED FORMULA [ChEBI:] synonym: "C1CNOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102452 "Beilstein Registry Number" xref: ChemIDplus:504-72-3 "CAS Registry Number" xref: NIST Chemistry WebBook:504-72-3 "CAS Registry Number" is_a: CHEBI:38330 [Term] id: CHEBI:38333 name: thiazolidine is_a: CHEBI:36389 is_a: CHEBI:35622 [Term] id: CHEBI:50120 name: 1,3-thiazolidine synonym: "1,3-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-thia-3-azacyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydrothiazole" RELATED [ChemIDplus:] synonym: "thiazolidine" RELATED [ChemIDplus:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] synonym: "C1CSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102469 "Beilstein Registry Number" xref: Gmelin:2171 "Gmelin Registry Number" xref: ChemIDplus:504-78-9 "CAS Registry Number" xref: NIST Chemistry WebBook:504-78-9 "CAS Registry Number" is_a: CHEBI:38333 [Term] id: CHEBI:50121 name: 1,2-thiazolidine synonym: "1,2-thiazolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiazolidine" RELATED [IUPAC:] synonym: "C3H7NS" RELATED FORMULA [ChEBI:] xref: Beilstein:9899203 "Beilstein Registry Number" is_a: CHEBI:38333 [Term] id: CHEBI:38492 name: 1,3,5-thiadiazinane synonym: "1,3,5-thiadiazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N2S" RELATED FORMULA [ChEBI:] synonym: "C1NCSCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2" RELATED InChI [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:38781 [Term] id: CHEBI:38540 name: pentathiepane is_a: CHEBI:36389 is_a: CHEBI:38782 [Term] id: CHEBI:6408 name: lenthionine synonym: "1,2,3,5,6-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "Lenthionin" RELATED [NIST Chemistry WebBook:] synonym: "Lenthionine" EXACT [KEGG COMPOUND:] synonym: "lenthionine" EXACT [ChemIDplus:] synonym: "C2H4S5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1SSCSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1340910 "Beilstein Registry Number" xref: ChemIDplus:292-46-6 "CAS Registry Number" xref: KEGG COMPOUND:292-46-6 "CAS Registry Number" xref: NIST Chemistry WebBook:292-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C08382 "KEGG COMPOUND" is_a: CHEBI:38540 [Term] id: CHEBI:38541 name: 1,2,3,4,5-pentathiepane synonym: "1,2,3,4,5-pentathiepane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "C1CSSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1633873 "Beilstein Registry Number" is_a: CHEBI:38540 [Term] id: CHEBI:38543 name: 1,2,3,4,6-pentathiepane synonym: "1,2,3,4,6-pentathiepane" EXACT [ChEBI:] synonym: "C2H4S5" RELATED FORMULA [ChEBI:] synonym: "C1SCSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2" RELATED InChI [ChEBI:] is_a: CHEBI:38540 [Term] id: CHEBI:38043 name: 1,3,5-trioxane synonym: "1,3,5-Trioxan" RELATED [ChemIDplus:] synonym: "1,3,5-trioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trioxane" RELATED [ChemIDplus:] synonym: "sym-trioxane" RELATED [NIST Chemistry WebBook:] synonym: "formaldehyde, trimer" RELATED [NIST Chemistry WebBook:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] synonym: "C1OCOCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102769 "Beilstein Registry Number" xref: ChemIDplus:110-88-3 "CAS Registry Number" xref: NIST Chemistry WebBook:110-88-3 "CAS Registry Number" xref: Gmelin:2230 "Gmelin Registry Number" is_a: CHEBI:38044 is_a: CHEBI:36389 [Term] id: CHEBI:38789 name: 1,3,5,7-tetrazocane synonym: "1,3,5,7-tetraazacyclooctane" RELATED [ChEBI:] synonym: "1,3,5,7-tetrazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "octahydro-1,3,5,7-tetrazocine" RELATED [ChemIDplus:] synonym: "C4H12N4" RELATED FORMULA [ChEBI:] synonym: "C1NCNCNCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:6054-74-6 "CAS Registry Number" is_a: CHEBI:38788 is_a: CHEBI:36389 is_a: CHEBI:37949 [Term] id: CHEBI:38792 name: azocane synonym: "azacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "azocane" EXACT IUPAC_NAME [IUPAC:] synonym: "heptamethyleneimine" RELATED [ChemIDplus:] synonym: "heptamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "octahydroazocine" RELATED [NIST Chemistry WebBook:] synonym: "perhydroazocine" RELATED [ChemIDplus:] synonym: "C7H15N" RELATED FORMULA [ChEBI:] synonym: "C1CCCNCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" RELATED InChI [ChEBI:] xref: Beilstein:102615 "Beilstein Registry Number" xref: ChemIDplus:1121-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1121-92-2 "CAS Registry Number" xref: Gmelin:130714 "Gmelin Registry Number" is_a: CHEBI:36389 is_a: CHEBI:38791 is_a: CHEBI:37949 [Term] id: CHEBI:39195 name: trithiane synonym: "Trithian" RELATED [ChEBI:] synonym: "trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 [Term] id: CHEBI:39194 name: 1,2,3-trithiane synonym: "1,2,3-Trithian" RELATED [ChEBI:] synonym: "1,2,3-trithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S3/c1-2-4-6-5-3-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:1236363 "Beilstein Registry Number" xref: ChemIDplus:3325-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3325-33-5 "CAS Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:4947 name: thiocyclam synonym: "5-(dimethylamino)-1,2,3-trithiane" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-1,2,3-trithian-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-1,2,3-trithian-5-ylamine" RELATED [ChemIDplus:] synonym: "Evisect" RELATED [KEGG COMPOUND:] synonym: "Thiocyclam" EXACT [KEGG COMPOUND:] synonym: "C5H11NS3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:31895-21-3 "CAS Registry Number" xref: KEGG COMPOUND:31895-21-3 "CAS Registry Number" xref: ChemIDplus:4738857 "Beilstein Registry Number" xref: KEGG COMPOUND:C11473 "KEGG COMPOUND" is_a: CHEBI:39191 relationship: has_parent_hydride CHEBI:39194 [Term] id: CHEBI:39196 name: 1,3,5-trithiane synonym: "1,3,5-Trithian" RELATED [ChEBI:] synonym: "1,3,5-trithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,3,5-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "sym-Trithian" RELATED [NIST Chemistry WebBook:] synonym: "sym-trithiane" RELATED [NIST Chemistry WebBook:] synonym: "thioform" RELATED [NIST Chemistry WebBook:] synonym: "trimethylene trisulfide" RELATED [ChemIDplus:] synonym: "trithioformaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1SCSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2" RELATED InChI [ChEBI:] xref: Gmelin:26380 "Gmelin Registry Number" xref: ChemIDplus:291-21-4 "CAS Registry Number" xref: NIST Chemistry WebBook:291-21-4 "CAS Registry Number" xref: Beilstein:79834 "Beilstein Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:39197 name: 1,2,4-trithiane synonym: "1,2,4-trithiacyclohexane" RELATED [ChEBI:] synonym: "1,2,4-trithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6S3" RELATED FORMULA [ChEBI:] synonym: "C1CSSCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6S3/c1-2-5-6-3-4-1/h1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:6964730 "Beilstein Registry Number" is_a: CHEBI:39195 [Term] id: CHEBI:46923 name: dioxane synonym: "dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 is_a: CHEBI:46926 [Term] id: CHEBI:46924 name: 1,3-dioxane synonym: "1,3-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,3-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-propanediol formal" RELATED [NIST Chemistry WebBook:] synonym: "m-dioxane" RELATED [ChemIDplus:] synonym: "meta-dioxane" RELATED [ChemIDplus:] synonym: "dihydro-m-dioxin" RELATED [ChemIDplus:] synonym: "trimethylene glycol methylene ether" RELATED [ChemIDplus:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "C1COCOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102532 "Beilstein Registry Number" xref: ChemIDplus:505-22-6 "CAS Registry Number" xref: NIST Chemistry WebBook:505-22-6 "CAS Registry Number" is_a: CHEBI:46923 [Term] id: CHEBI:47032 name: 1,4-dioxane alt_id: CHEBI:41951 alt_id: CHEBI:46925 alt_id: CHEBI:34064 synonym: "1,4-Dioxan" RELATED [NIST Chemistry WebBook:] synonym: "1,4-dioxacyclohexane" RELATED [ChemIDplus:] synonym: "1,4-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dioxan-1,4" RELATED [ChemIDplus:] synonym: "di(ethylene oxide)" RELATED [ChemIDplus:] synonym: "dioxane-1,4" RELATED [ChemIDplus:] synonym: "glycol ethylene ether" RELATED [ChemIDplus:] synonym: "tetrahydro-1,4-dioxin" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-p-dioxin" RELATED [ChemIDplus:] synonym: "tetrahydro-para-dioxin" RELATED [ChemIDplus:] synonym: "1,4-DIETHYLENE DIOXIDE" RELATED [MSDchem:] synonym: "1,4-Dioxane" EXACT [KEGG COMPOUND:] synonym: "p-Dioxane" RELATED [KEGG COMPOUND:] synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1COCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102551 "Beilstein Registry Number" xref: ChemIDplus:123-91-1 "CAS Registry Number" xref: NIST Chemistry WebBook:123-91-1 "CAS Registry Number" xref: MSDchem:DIO "MSDchem" xref: KEGG COMPOUND:123-91-1 "CAS Registry Number" xref: KEGG COMPOUND:C14440 "KEGG COMPOUND" is_a: CHEBI:46923 [Term] id: CHEBI:48426 name: 1,2-dioxane synonym: "1,2-dioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "o-dioxane" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydro-o-dioxin" RELATED [NIST Chemistry WebBook:] synonym: "C4H8O2" RELATED FORMULA [ChEBI:] synonym: "C1CCOOC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5703-46-8 "CAS Registry Number" xref: NIST Chemistry WebBook:5703-46-8 "CAS Registry Number" is_a: CHEBI:46923 [Term] id: CHEBI:46941 name: oxane synonym: "2H-tetrahydropyran" RELATED [ChEBI:] synonym: "Oxacyclohexane" RELATED [ChemIDplus:] synonym: "Pentamethylene oxide" RELATED [ChemIDplus:] synonym: "THP" RELATED [ChemIDplus:] synonym: "Tetrahydro-2H-pyran" RELATED [NIST Chemistry WebBook:] synonym: "Tetrahydropyran" RELATED [ChemIDplus:] synonym: "oxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H10O" RELATED FORMULA [ChemIDplus:] synonym: "C1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2" RELATED InChI [ChEBI:] xref: Beilstein:102436 "Beilstein Registry Number" xref: ChemIDplus:142-68-7 "CAS Registry Number" xref: NIST Chemistry WebBook:142-68-7 "CAS Registry Number" is_a: CHEBI:36389 is_a: CHEBI:46942 [Term] id: CHEBI:47843 name: dithiane synonym: "Dithian" RELATED [ChEBI:] synonym: "dithiacyclohexane" RELATED [ChEBI:] synonym: "dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36389 [Term] id: CHEBI:540 name: 1,4-dithiane synonym: "1,4-Dithian" RELATED [ChEBI:] synonym: "1,4-Dithiane" EXACT [KEGG COMPOUND:] synonym: "1,4-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,4-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "p-dithiane" RELATED [ChemIDplus:] synonym: "para-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "diethylene disulfide" RELATED [ChemIDplus:] synonym: "tetrahydro-1,4-dithiin" RELATED [ChemIDplus:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CSCCS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102553 "Beilstein Registry Number" xref: Gmelin:2182 "Gmelin Registry Number" xref: ChemIDplus:505-29-3 "CAS Registry Number" xref: KEGG COMPOUND:505-29-3 "CAS Registry Number" xref: NIST Chemistry WebBook:505-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C01871 "KEGG COMPOUND" is_a: CHEBI:47843 [Term] id: CHEBI:47844 name: 1,2-dithiane synonym: "1,2-Dithian" RELATED [ChEBI:] synonym: "1,2-dithiacyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "o-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "tetramethylene disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "C1CCSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102504 "Beilstein Registry Number" xref: ChemIDplus:505-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:505-20-4 "CAS Registry Number" is_a: CHEBI:47843 [Term] id: CHEBI:28059 name: cis-1,2-dithiane-4,5-diol alt_id: CHEBI:1750 alt_id: CHEBI:11922 alt_id: CHEBI:20267 synonym: "4,5-cis-Dihydroxy-1,2-dithiacyclohexane" RELATED [KEGG COMPOUND:] synonym: "(4R,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-cis-dihydroxy-1,2-dithiacyclohexane" RELATED [IntEnz:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+" RELATED InChI [ChEBI:] xref: Beilstein:1280352 "Beilstein Registry Number" xref: KEGG COMPOUND:C06484 "KEGG COMPOUND" is_a: CHEBI:35489 relationship: has_parent_hydride CHEBI:47844 [Term] id: CHEBI:47845 name: 1,3-dithiane synonym: "1,3-Dithian" RELATED [ChEBI:] synonym: "1,3-dithiacyclohexane" RELATED [ChemIDplus:] synonym: "1,3-dithiane" EXACT IUPAC_NAME [IUPAC:] synonym: "m-dithiane" RELATED [NIST Chemistry WebBook:] synonym: "dithiane-1,3" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [ChEBI:] synonym: "C1CSCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S2/c1-2-5-4-6-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102534 "Beilstein Registry Number" xref: Gmelin:26321 "Gmelin Registry Number" xref: ChemIDplus:505-23-7 "CAS Registry Number" xref: NIST Chemistry WebBook:505-23-7 "CAS Registry Number" is_a: CHEBI:47843 [Term] id: CHEBI:48458 name: tetrahydrothiophene synonym: "tetramethylene sulfide" RELATED [ChemIDplus:] synonym: "thiacyclopentane" RELATED [ChemIDplus:] synonym: "thiolan" RELATED [NIST Chemistry WebBook:] synonym: "thiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophane" RELATED [ChemIDplus:] synonym: "C4H8S" RELATED FORMULA [ChEBI:] synonym: "C1CCSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S/c1-2-4-5-3-1/h1-4H2" RELATED InChI [ChEBI:] xref: Beilstein:102392 "Beilstein Registry Number" xref: ChemIDplus:110-01-0 "CAS Registry Number" xref: NIST Chemistry WebBook:110-01-0 "CAS Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:49106 name: oxepane synonym: "C1CCCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36389 [Term] id: CHEBI:33133 name: phospholane synonym: "phospholane" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9P" RELATED FORMULA [ChEBI:] synonym: "C1CCPC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9P/c1-2-4-5-3-1/h5H,1-4H2" RELATED InChI [ChEBI:] xref: Gmelin:323930 "Gmelin Registry Number" xref: ChemIDplus:3466-00-0 "CAS Registry Number" xref: Beilstein:605298 "Beilstein Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:30977 name: thiirane synonym: "2,3-dihydrothiirene" RELATED [NIST Chemistry WebBook:] synonym: "ethylene sulfide" RELATED [NIST Chemistry WebBook:] synonym: "ethylene sulphide" RELATED [NIST Chemistry WebBook:] synonym: "thiacyclopropane" RELATED [NIST Chemistry WebBook:] synonym: "thiirane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4S" RELATED FORMULA [Beilstein:] synonym: "C1CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4S/c1-2-3-1/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:102379 "Beilstein Registry Number" xref: Gmelin:1278 "Gmelin Registry Number" xref: ChemIDplus:420-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:420-12-2 "CAS Registry Number" is_a: CHEBI:36389 [Term] id: CHEBI:38419 name: saturated organic heterobicyclic parents is_a: CHEBI:36388 is_a: CHEBI:27171 [Term] id: CHEBI:38420 name: quinuclidine synonym: "1,4-ethanopiperidine" RELATED [ChemIDplus:] synonym: "1,4-ethylenepiperidine" RELATED [NIST Chemistry WebBook:] synonym: "1-azabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-azabicyclo[2.2.2]octane" RELATED [NIST Chemistry WebBook:] synonym: "Chinuclidin" RELATED [ChEBI:] synonym: "quinuclidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13N" RELATED FORMULA [ChEBI:] synonym: "C1CN2CCC1CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:100-76-5 "CAS Registry Number" xref: NIST Chemistry WebBook:100-76-5 "CAS Registry Number" xref: Beilstein:103111 "Beilstein Registry Number" xref: Beilstein:1679273 "Beilstein Registry Number" xref: Gmelin:26726 "Gmelin Registry Number" xref: Beilstein:5238377 "Beilstein Registry Number" is_a: CHEBI:38419 is_a: CHEBI:26518 [Term] id: CHEBI:35573 name: organic mancude parents synonym: "organic mancude-ring parents" RELATED [ChEBI:] is_a: CHEBI:35568 is_a: CHEBI:33245 [Term] id: CHEBI:33247 name: organic groups def: "An organic group is any substituent group containing carbon." [] is_a: CHEBI:24433 relationship: is_substituent_group_from CHEBI:25700 [Term] id: CHEBI:33249 name: organyl groups def: "An organyl group is any organic substituent group, regardless of functional type, having one free valence at a carbon atom." [] synonym: "groupe organyle" RELATED [IUPAC:] synonym: "organyl group" RELATED [IUPAC:] synonym: "organyl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33247 relationship: is_part_of CHEBI:33551 [Term] id: CHEBI:33453 name: organic heterocyclyl groups def: "An organic heterocyclyl group is a univalent group formed by removing a hydrogen atom from any ring atom of an organic heterocyclic compound." [] synonym: "organic heterocyclyl group" RELATED [ChEBI:] is_a: CHEBI:33249 relationship: is_substituent_group_from CHEBI:24532 is_a: CHEBI:48271 [Term] id: CHEBI:33470 name: heteroaryl groups def: "The class of heterocyclyl groups derived from heteroarenes by removal of a hydrogen atom from any ring atom." [] synonym: "groupe heteroaryle" RELATED [IUPAC:] synonym: "groupe hetaryle" RELATED [IUPAC:] synonym: "hetaryl group" RELATED [ChEBI:] synonym: "hetaryl groups" RELATED [IUPAC:] synonym: "heteroaryl group" RELATED [IUPAC:] synonym: "heteroaryl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33453 relationship: is_substituent_group_from CHEBI:33833 [Term] id: CHEBI:33451 name: allylic groups def: "The group CH2=CHCH2- (allyl) and derivatives formed by substitution." [] synonym: "allylic group" RELATED [IUPAC:] synonym: "allylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe allylique" RELATED [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:33477 name: vinylic groups def: "The vinyl or ethenyl group (CH2=CH-) and derivatives formed by substitution." [] synonym: "groupe vinylique" RELATED [IUPAC:] synonym: "vinylic group" RELATED [IUPAC:] synonym: "vinylic groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:33452 name: benzylic groups def: "Arylmethyl groups and derivatives formed by substitution: ArCR2-." [] synonym: "benzylic group" RELATED [IUPAC:] synonym: "benzylic groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe benzylique" RELATED [IUPAC:] is_a: CHEBI:33249 [Term] id: CHEBI:50325 name: canonical amino-acid side-chains synonym: "canonical amino-acid side-chain" RELATED [ChEBI:] is_a: CHEBI:33249 [Term] id: CHEBI:22221 name: acyl groups def: "Groups formed by removing one or more hydroxy groups from oxoacids that have the general structure RkE(=O)l(OH)m (l =/= 0), and replacement analogues of such acyl groups." [] synonym: "acyl group" RELATED [IUPAC:] synonym: "acyl groups" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe acyle" RELATED [IUPAC:] is_a: CHEBI:33247 [Term] id: CHEBI:33456 name: organoheteryl groups def: "Univalent groups containing carbon, which are thus organic, but which have their free valence at an atom other than carbon." [] synonym: "groupe organoheteryle" RELATED [IUPAC:] synonym: "organoelement group" RELATED [IUPAC:] synonym: "organoheteryl group" RELATED [IUPAC:] synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33247 [Term] id: CHEBI:22332 name: alkylamino groups def: "Alkyl substituents attached to the remainder of a molecule via nitrogen." [] is_a: CHEBI:33456 [Term] id: CHEBI:22338 name: alkyloxy groups def: "Alkyl substituents attached to the remainder of a molecule via oxygen." [] synonym: "alkoxy groups" RELATED [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:48349 name: carbamoylamino group alt_id: CHEBI:48227 alt_id: CHEBI:27221 synonym: "(aminocarbonyl)amino" RELATED [IUPAC:] synonym: "H2N-CO-NH-" RELATED [IUPAC:] synonym: "ureido" RELATED [IUPAC:] synonym: "-NH-CO-NH2" RELATED [ChEBI:] synonym: "carbamoylamino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] relationship: is_tautomer_of CHEBI:48350 relationship: is_substituent_group_from CHEBI:16199 relationship: is_tautomer_of CHEBI:48231 is_a: CHEBI:33456 [Term] id: CHEBI:30872 name: oxaloamino group synonym: "(carboxycarbonyl)amino" RELATED [IUPAC:] synonym: "-NH-CO-COOH" RELATED [ChEBI:] synonym: "HOOC-CO-NH-" RELATED [IUPAC:] synonym: "oxaloamino" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O3N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:18058 [Term] id: CHEBI:30874 name: oxalosulfanyl group synonym: "(carboxycarbonyl)sulfanyl" RELATED [IUPAC:] synonym: "-S-CO-COOH" RELATED [ChEBI:] synonym: "HOOC-CO-S-" RELATED [IUPAC:] synonym: "oxalosulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 [Term] id: CHEBI:33478 name: silyl groups def: "Organoheteryl groups with their single valence at a silicon atom." [] relationship: is_substituent_group_from CHEBI:26677 is_a: CHEBI:33456 [Term] id: CHEBI:30541 name: silyl group synonym: "-SiH3" RELATED [IUPAC:] synonym: "silyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 is_a: CHEBI:33478 [Term] id: CHEBI:48350 name: (C-hydroxycarbonimidoyl)amino group synonym: "(C-hydroxycarbonimidoyl)amino" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isoureido" RELATED [IUPAC:] synonym: "HN=C(OH)-NH-" RELATED [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33456 relationship: is_tautomer_of CHEBI:48349 relationship: is_tautomer_of CHEBI:48231 [Term] id: CHEBI:48225 name: carbamothioyl group relationship: is_substituent_group_from CHEBI:36946 is_a: CHEBI:33456 [Term] id: CHEBI:48083 name: carbamoylcarbamoyl group relationship: is_substituent_group_from CHEBI:9889 is_a: CHEBI:33456 [Term] id: CHEBI:48053 name: acetylhydrazino group synonym: "2-acetylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "acetohydrazido" RELATED [IUPAC:] synonym: "acetohydrazino" RELATED [IUPAC:] synonym: "acetylhydrazino" RELATED [IUPAC:] synonym: "acetylhydrazinyl" RELATED [IUPAC:] synonym: "C2H5N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:2422 is_a: CHEBI:33456 [Term] id: CHEBI:48223 name: C-aminocarbonohydrazonoyl group relationship: is_substituent_group_from CHEBI:28306 is_a: CHEBI:33456 [Term] id: CHEBI:48244 name: 2-(aminomethylidene)hydrazinyl group is_a: CHEBI:33456 relationship: is_substituent_group_from CHEBI:28306 [Term] id: CHEBI:48246 name: oxamoyl group relationship: is_substituent_group_from CHEBI:18058 is_a: CHEBI:33456 [Term] id: CHEBI:48247 name: oxamoylamino group relationship: is_substituent_group_from CHEBI:48248 is_a: CHEBI:33456 [Term] id: CHEBI:50319 name: nucleotide residues is_a: CHEBI:33456 [Term] id: CHEBI:50320 name: nucleoside residues is_a: CHEBI:33456 [Term] id: CHEBI:48510 name: triflate group synonym: "(trifluoromethanesulfonyl)oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "(trifluoromethylsulfonyl)oxy" RELATED [IUPAC:] synonym: "1,1,1-trifluoromethanesulfonate" RELATED [ChEBI:] synonym: "-OSO2CF3" RELATED [ChEBI:] synonym: "-OTf" RELATED [ChEBI:] synonym: "CF3SO3-" RELATED [ChEBI:] synonym: "Triflat-Rest" RELATED [ChEBI:] synonym: "Triflatgruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxy" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxygruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonyloxyrest" RELATED [ChEBI:] synonym: "perfluoromethanesulfonate" RELATED [ChEBI:] synonym: "trifluoromethanesulfonate group" RELATED [ChEBI:] synonym: "CF3O3S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48511 relationship: is_part_of CHEBI:48485 is_a: CHEBI:33456 [Term] id: CHEBI:23020 name: carbonyl groups def: "Groups containing a carbon atom joined by a double bond to an oxygen atom. The carbon atom is joined to the remainder of the molecule by two single bonds or one double bond." [] is_a: CHEBI:33247 [Term] id: CHEBI:49063 name: thioacyl groups def: "Groups formed by removing one or more hydroxy groups from thioxoacids that have the general structure RkE(=S)l(OH)m (l =/= 0), and replacement analogues of such thioacyl groups." [] synonym: "thioacyl group" RELATED [ChEBI:] is_a: CHEBI:33247 [Term] id: CHEBI:49066 name: carbothioacyl groups synonym: "carbothioacyl group" RELATED [ChEBI:] is_a: CHEBI:49063 [Term] id: CHEBI:49067 name: univalent carbothioacyl groups def: "A univalent carbothioacyl group is a group formed by loss of OH from the thiocarboxy group of a thiocarboxylic acid." [] synonym: "univalent carbothioacyl group" RELATED [ChEBI:] is_a: CHEBI:49066 [Term] id: CHEBI:49068 name: divalent carbothioacyl groups def: "A divalent carbothioacyl group is a group formed by loss of OH from two thiocarboxy groups of a polythiocarboxylic acid." [] synonym: "divalent carbothioacyl group" RELATED [ChEBI:] is_a: CHEBI:49066 [Term] id: CHEBI:33285 name: heteroorganic entities def: "A heteroorganic entity is one in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." [] synonym: "organoelement compounds" RELATED [ChEBI:] is_a: CHEBI:25700 [Term] id: CHEBI:25710 name: organophosphorus compounds def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] synonym: "organophosphorus compound" RELATED [ChEBI:] is_a: CHEBI:26082 is_a: CHEBI:33285 [Term] id: CHEBI:25716 name: organothiophosphorus compounds def: "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond." [] is_a: CHEBI:26835 is_a: CHEBI:25710 [Term] id: CHEBI:25703 name: organic phosphates synonym: "organic phosphate" RELATED [ChEBI:] is_a: CHEBI:26020 is_a: CHEBI:26079 is_a: CHEBI:25710 [Term] id: CHEBI:37506 name: alkaloid phosphates is_a: CHEBI:25703 [Term] id: CHEBI:31496 name: dimemorfan phosphate is_a: CHEBI:37506 is_a: CHEBI:24921 is_a: CHEBI:37509 [Term] id: CHEBI:37509 name: organoammonium phosphates is_a: CHEBI:25703 is_a: CHEBI:37853 is_a: CHEBI:46850 [Term] id: CHEBI:4658 name: disopyramide phosphate relationship: has_functional_parent CHEBI:4657 is_a: CHEBI:37509 [Term] id: CHEBI:32006 name: piperazine phosphate is_a: CHEBI:37509 is_a: CHEBI:46849 [Term] id: CHEBI:31261 name: benproperine trihydrogen phosphate is_a: CHEBI:37509 relationship: has_functional_parent CHEBI:37560 [Term] id: CHEBI:32268 name: trolnitrate phosphate is_a: CHEBI:37509 [Term] id: CHEBI:37773 name: organic phosphoramidates is_a: CHEBI:25703 [Term] id: CHEBI:38598 name: chlorfenvinfos synonym: "2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate" RELATED [ChemIDplus:] synonym: "beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate" RELATED [NIST Chemistry WebBook:] synonym: "chlorfenvinphos" RELATED [ChemIDplus:] synonym: "diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester" RELATED [ChemIDplus:] synonym: "C12H14Cl3O4P" RELATED FORMULA [ChemIDplus:] synonym: "CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2338385 "Beilstein Registry Number" xref: ChemIDplus:470-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:470-90-6 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:25703 is_a: CHEBI:25708 is_a: CHEBI:37733 is_a: CHEBI:25705 is_a: CHEBI:38657 is_a: CHEBI:33286 [Term] id: CHEBI:38861 name: dialkyl aryl phosphates synonym: "dialkyl aryl phosphate" RELATED [ChEBI:] is_a: CHEBI:25703 [Term] id: CHEBI:37592 name: organic phosphonates alt_id: CHEBI:25709 alt_id: CHEBI:37591 is_a: CHEBI:25710 is_a: CHEBI:26066 [Term] id: CHEBI:45407 name: [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:39430 is_a: CHEBI:37592 relationship: is_enantiomer_of CHEBI:45634 [Term] id: CHEBI:45634 name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate is_a: CHEBI:37592 is_a: CHEBI:39430 relationship: is_enantiomer_of CHEBI:45407 [Term] id: CHEBI:39093 name: organophosphorus pesticide synonym: "organophosphorus pesticides" RELATED [ChEBI:] is_a: CHEBI:25710 is_a: CHEBI:25944 [Term] id: CHEBI:25711 name: organophosphorus insecticide synonym: "organophosphorus insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:39093 [Term] id: CHEBI:25708 name: organophosphate insecticide synonym: "organophosphate insecticides" RELATED [ChEBI:] is_a: CHEBI:25711 [Term] id: CHEBI:25715 name: organothiophosphate insecticide synonym: "organophosphorothioate insecticide" RELATED [ChEBI:] synonym: "organothiophosphate insecticides" RELATED [ChEBI:] is_a: CHEBI:25711 [Term] id: CHEBI:28055 name: Aminoparathion alt_id: CHEBI:2657 alt_id: CHEBI:22518 is_a: CHEBI:25715 [Term] id: CHEBI:39092 name: organophosphorus nematicide synonym: "organophosphorus nematicides" RELATED [ChEBI:] is_a: CHEBI:39093 is_a: CHEBI:25491 [Term] id: CHEBI:39094 name: organophosphate nematicide synonym: "organophosphate nematicides" RELATED [ChEBI:] is_a: CHEBI:39092 [Term] id: CHEBI:24532 name: organic heterocyclic compounds def: "Cyclic compounds having as ring members atoms of carbon and at least of one other element." [] synonym: "organic heterocycle" RELATED [ChEBI:] synonym: "organic heterocyclic compound" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:5686 is_a: CHEBI:33832 [Term] id: CHEBI:25693 name: organic heteromonocyclic compounds is_a: CHEBI:24532 is_a: CHEBI:33670 [Term] id: CHEBI:22681 name: aziridines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:23677 name: diazoles is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:24780 name: imidazoles is_a: CHEBI:23677 [Term] id: CHEBI:20432 name: imidazolones is_a: CHEBI:24780 [Term] id: CHEBI:28470 name: imidazol-4-one alt_id: CHEBI:2083 alt_id: CHEBI:20428 alt_id: CHEBI:1884 synonym: "3,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:] synonym: "Imidazolone" RELATED [KEGG COMPOUND:] synonym: "imidazol-4-one" EXACT [IntEnz:] synonym: "4-Imidazolone" RELATED [KEGG COMPOUND:] synonym: "C3H4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CN=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)" RELATED InChI [ChEBI:] xref: Beilstein:105893 "Beilstein Registry Number" xref: KEGG COMPOUND:C06195 "KEGG COMPOUND" is_a: CHEBI:20432 [Term] id: CHEBI:27850 name: 4-oxo-4,5-dihydroimidazole-5-acetic acid alt_id: CHEBI:20429 alt_id: CHEBI:1885 synonym: "(4-oxo-4,5-dihydro-1H-imidazol-5-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-imidazoleacetate" RELATED [ChEBI:] synonym: "4-imidazolone-5-acetate" RELATED [ChEBI:] synonym: "4-Imidazolone-5-acetate" RELATED [KEGG COMPOUND:] synonym: "Imidazolone acetate" RELATED [KEGG COMPOUND:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05133 "KEGG COMPOUND" is_a: CHEBI:20432 [Term] id: CHEBI:27384 name: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid alt_id: CHEBI:1886 alt_id: CHEBI:11730 alt_id: CHEBI:20430 alt_id: CHEBI:20431 synonym: "OC(=O)CCC1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)" RELATED InChI [ChEBI:] is_a: CHEBI:20432 [Term] id: CHEBI:22512 name: aminoimidazoles is_a: CHEBI:24780 [Term] id: CHEBI:20544 name: 5-aminoimidazole-4-carboxamide is_a: CHEBI:22512 is_a: CHEBI:29347 [Term] id: CHEBI:16607 name: 4-aminoimidazole alt_id: CHEBI:11963 alt_id: CHEBI:1788 alt_id: CHEBI:20543 alt_id: CHEBI:2033 synonym: "1H-imidazol-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-aminoimidazole" EXACT [IntEnz:] synonym: "4-Aminoimidazole" EXACT [KEGG COMPOUND:] synonym: "5-Aminoimidazole" RELATED [KEGG COMPOUND:] synonym: "C3H5N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=CNC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4919-03-3 "CAS Registry Number" xref: KEGG COMPOUND:C05239 "KEGG COMPOUND" is_a: CHEBI:22512 [Term] id: CHEBI:43314 name: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:22512 is_a: CHEBI:29347 [Term] id: CHEBI:28674 name: tetrahydrozoline alt_id: CHEBI:9491 alt_id: CHEBI:26927 synonym: "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline" RELATED [NIST Chemistry WebBook:] synonym: "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole" RELATED [NIST Chemistry WebBook:] synonym: "Tetryzoline" RELATED [KEGG COMPOUND:] synonym: "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrozoline" EXACT [KEGG COMPOUND:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CC(C2=NCCN2)c3ccccc3C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:11442 "Beilstein Registry Number" xref: ChemIDplus:84-22-0 "CAS Registry Number" xref: NIST Chemistry WebBook:84-22-0 "CAS Registry Number" xref: KEGG COMPOUND:84-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C07912 "KEGG COMPOUND" is_a: CHEBI:35524 is_a: CHEBI:24780 [Term] id: CHEBI:28502 name: tolazoline alt_id: CHEBI:9614 alt_id: CHEBI:27018 synonym: "2-Benzyl-2-imidazoline" RELATED [ChemIDplus:] synonym: "2-Benzyl-4,5-imidazoline" RELATED [ChemIDplus:] synonym: "2-Benzylimidazoline" RELATED [ChemIDplus:] synonym: "2-benzyl-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole" RELATED [KEGG COMPOUND:] synonym: "Tolazoline" EXACT [KEGG COMPOUND:] synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C(Cc2ccccc2)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:128757 "Beilstein Registry Number" xref: ChemIDplus:59-98-3 "CAS Registry Number" xref: NIST Chemistry WebBook:59-98-3 "CAS Registry Number" xref: KEGG COMPOUND:59-98-3 "CAS Registry Number" xref: KEGG COMPOUND:C07147 "KEGG COMPOUND" is_a: CHEBI:37890 is_a: CHEBI:35674 is_a: CHEBI:35620 is_a: CHEBI:24780 [Term] id: CHEBI:3764 name: clotrimazole synonym: "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole" RELATED [ChemIDplus:] synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-(o-Chlorotrityl)imidazole" RELATED [ChemIDplus:] synonym: "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Clotrimazole" EXACT [KEGG COMPOUND:] synonym: "Clotrimazole" EXACT [KEGG DRUG:] synonym: "Lotrimin (TN)" RELATED [KEGG DRUG:] synonym: "Mycelex (TN)" RELATED [KEGG DRUG:] synonym: "C22H17ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" RELATED InChI [ChEBI:] xref: ChemIDplus:23593-75-1 "CAS Registry Number" xref: KEGG COMPOUND:23593-75-1 "CAS Registry Number" xref: NIST Chemistry WebBook:23593-75-1 "CAS Registry Number" xref: Beilstein:622318 "Beilstein Registry Number" xref: KEGG COMPOUND:C06922 "KEGG COMPOUND" is_a: CHEBI:24127 is_a: CHEBI:24780 is_a: CHEBI:36683 [Term] id: CHEBI:38308 name: N-acylimidazoles is_a: CHEBI:24780 [Term] id: CHEBI:27449 name: N-propanoylimidazole alt_id: CHEBI:21783 alt_id: CHEBI:7335 is_a: CHEBI:38308 [Term] id: CHEBI:16984 name: N-acetylimidazole alt_id: CHEBI:21611 alt_id: CHEBI:7204 alt_id: CHEBI:12467 synonym: "1-Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "1-acetyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylimidazole" RELATED [NIST Chemistry WebBook:] synonym: "N-Acetylimidazole" EXACT [KEGG COMPOUND:] synonym: "N-acetylimidazole" EXACT [IntEnz:] synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N1C=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:2466-76-4 "CAS Registry Number" xref: KEGG COMPOUND:2466-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C02560 "KEGG COMPOUND" is_a: CHEBI:38308 [Term] id: CHEBI:2948 name: azathioprine synonym: "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine" RELATED [ChemIDplus:] synonym: "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine" RELATED [ChemIDplus:] synonym: "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "Imuran (TN)" RELATED [KEGG DRUG:] synonym: "C9H7N7O2S" RELATED FORMULA [KEGG DRUG:] synonym: "Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:446-86-6 "CAS Registry Number" xref: KEGG DRUG:446-86-6 "CAS Registry Number" xref: KEGG DRUG:D00238 "KEGG DRUG" is_a: CHEBI:35610 is_a: CHEBI:35221 is_a: CHEBI:35666 is_a: CHEBI:35716 is_a: CHEBI:24780 [Term] id: CHEBI:46901 name: N-arylimidazoles is_a: CHEBI:24780 [Term] id: CHEBI:39831 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine is_a: CHEBI:38298 is_a: CHEBI:46901 is_a: CHEBI:48535 [Term] id: CHEBI:39902 name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine is_a: CHEBI:46901 is_a: CHEBI:38298 is_a: CHEBI:48535 [Term] id: CHEBI:45254 name: (1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy\}-1-benzofuran-2-yl)methanone is_a: CHEBI:38830 is_a: CHEBI:38198 is_a: CHEBI:24780 [Term] id: CHEBI:41471 name: (3S,8aR)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 is_a: CHEBI:24780 [Term] id: CHEBI:45452 name: 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:24780 [Term] id: CHEBI:48552 name: medetomidine synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChEBI:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "medetomidina" RELATED INN [ChemIDplus:] synonym: "medetomidine" RELATED INN [ChemIDplus:] synonym: "medetomidinum" RELATED INN [ChemIDplus:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "CC(c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:4865231 "Beilstein Registry Number" xref: ChemIDplus:86347-14-0 "CAS Registry Number" xref: Patent:GB2101114 "Patent" xref: Patent:US4544664 "Patent" is_a: CHEBI:24780 [Term] id: CHEBI:4466 name: dexmedetomidine synonym: "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Dexmedetomidine" EXACT [KEGG COMPOUND:] synonym: "MPV 1440" RELATED [IUPHAR:] synonym: "dexmedetomidina" RELATED INN [ChemIDplus:] synonym: "dexmedetomidine" RELATED INN [ChemIDplus:] synonym: "dexmedetomidinum" RELATED INN [ChemIDplus:] synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:113775-47-6 "CAS Registry Number" xref: KEGG COMPOUND:113775-47-6 "CAS Registry Number" xref: Beilstein:5906875 "Beilstein Registry Number" xref: KEGG COMPOUND:C07450 "KEGG COMPOUND" xref: KEGG DRUG:D00514 "KEGG DRUG" xref: DrugBank:DB00633 "DrugBank" xref: Patent:GB2206880 "Patent" xref: Patent:US4910214 "Patent" relationship: is_part_of CHEBI:31472 is_a: CHEBI:35569 is_a: CHEBI:48552 relationship: is_enantiomer_of CHEBI:48555 [Term] id: CHEBI:48555 name: levomedetomidine synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:5906876 "Beilstein Registry Number" is_a: CHEBI:48552 relationship: is_enantiomer_of CHEBI:4466 relationship: is_part_of CHEBI:48557 [Term] id: CHEBI:48587 name: piperidinylimidazoles is_a: CHEBI:48585 is_a: CHEBI:24780 [Term] id: CHEBI:47188 name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:48587 [Term] id: CHEBI:47175 name: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:38338 is_a: CHEBI:48587 [Term] id: CHEBI:39490 name: 4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl\}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:48587 is_a: CHEBI:48588 [Term] id: CHEBI:45508 name: 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:48587 is_a: CHEBI:48588 [Term] id: CHEBI:44132 name: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide is_a: CHEBI:37143 is_a: CHEBI:24780 is_a: CHEBI:38418 is_a: CHEBI:22702 [Term] id: CHEBI:26410 name: pyrazoles is_a: CHEBI:23677 [Term] id: CHEBI:31225 name: antipyrine synonym: "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus:] synonym: "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "Antipyrine" EXACT [KEGG COMPOUND:] synonym: "Antipyrine" EXACT [KEGG DRUG:] synonym: "Phenazone" RELATED [ChemIDplus:] synonym: "C11H12N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1N(C(=O)C=C1C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:157775 "Beilstein Registry Number" xref: ChemIDplus:60-80-0 "CAS Registry Number" xref: KEGG COMPOUND:60-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C13244 "KEGG COMPOUND" xref: KEGG DRUG:D01776 "KEGG DRUG" is_a: CHEBI:26410 is_a: CHEBI:35481 is_a: CHEBI:35493 is_a: CHEBI:35475 [Term] id: CHEBI:41423 name: celecoxib alt_id: CHEBI:41418 alt_id: CHEBI:3520 synonym: "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Celebrex (TN)" RELATED [KEGG DRUG:] synonym: "Celecoxib" EXACT [KEGG COMPOUND:] synonym: "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "C17H14F3N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)-c2cc(nn2-c3ccc(cc3)S(N)(=O)=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2" RELATED InChI [ChEBI:] xref: ChemIDplus:169590-42-5 "CAS Registry Number" xref: KEGG COMPOUND:169590-42-5 "CAS Registry Number" xref: ChemIDplus:184007-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C07589 "KEGG COMPOUND" xref: KEGG DRUG:D00567 "KEGG DRUG" is_a: CHEBI:35358 is_a: CHEBI:35544 is_a: CHEBI:35481 is_a: CHEBI:26410 is_a: CHEBI:37143 [Term] id: CHEBI:38318 name: benzoylpyrazoles synonym: "benzoylpyrazole" RELATED [ChEBI:] is_a: CHEBI:26410 [Term] id: CHEBI:47147 name: DAS645 alt_id: CHEBI:47146 alt_id: CHEBI:38301 synonym: "[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H19Cl3N2O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)S(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3" RELATED InChI [ChEBI:] is_a: CHEBI:38317 is_a: CHEBI:38318 [Term] id: CHEBI:40290 name: DAS869 alt_id: CHEBI:40285 alt_id: CHEBI:38302 synonym: "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H26N2O5S" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1)-c2c(C)c(ccc2S(C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3" RELATED InChI [ChEBI:] is_a: CHEBI:24527 is_a: CHEBI:38317 is_a: CHEBI:38318 [Term] id: CHEBI:38596 name: pyrazolide synonym: "pyrazolide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26410 [Term] id: CHEBI:30367 name: pyrazol-1-ide synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "pz" RELATED [IUPAC:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "c1cn[n-]c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:323123 "Gmelin Registry Number" is_a: CHEBI:38596 relationship: is_conjugate_base_of CHEBI:17241 [Term] id: CHEBI:38600 name: 4H-pyrazol-4-ide synonym: "4H-pyrazol-4-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N2" RELATED FORMULA [ChEBI:] synonym: "c1[cH-]cnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:5493743 "Beilstein Registry Number" is_a: CHEBI:38596 relationship: is_conjugate_base_of CHEBI:38599 [Term] id: CHEBI:38601 name: pyrazole pesticide is_a: CHEBI:26410 [Term] id: CHEBI:26409 name: pyrazole insecticide synonym: "pyrazole insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:38601 [Term] id: CHEBI:9422 name: tebufenpyrad synonym: "1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-" RELATED [KEGG COMPOUND:] synonym: "4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "N-(4-t-butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Pyranica" RELATED [ChemIDplus:] synonym: "Tebufenpyrad" EXACT [KEGG COMPOUND:] synonym: "C18H24ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:119168-77-3 "CAS Registry Number" xref: KEGG COMPOUND:119168-77-3 "CAS Registry Number" xref: Beilstein:8636471 "Beilstein Registry Number" xref: KEGG COMPOUND:C11126 "KEGG COMPOUND" is_a: CHEBI:38602 is_a: CHEBI:26409 is_a: CHEBI:38498 [Term] id: CHEBI:38628 name: tolfenpyrad synonym: "4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide" RELATED [ChemIDplus:] synonym: "4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "tolfenpyrad" EXACT [ChemIDplus:] synonym: "C21H22ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)/f/h23H" RELATED InChI [ChEBI:] xref: ChemIDplus:129558-76-5 "CAS Registry Number" is_a: CHEBI:26409 is_a: CHEBI:38498 [Term] id: CHEBI:38602 name: pyrazole acaricide is_a: CHEBI:38601 [Term] id: CHEBI:39879 name: 1-(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)urea is_a: CHEBI:46732 is_a: CHEBI:38260 is_a: CHEBI:26410 is_a: CHEBI:47857 [Term] id: CHEBI:46428 name: N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl\}cyclopropanecarboxamide is_a: CHEBI:46920 is_a: CHEBI:46848 is_a: CHEBI:29347 is_a: CHEBI:26410 is_a: CHEBI:38338 [Term] id: CHEBI:40953 name: 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is_a: CHEBI:38785 is_a: CHEBI:26410 is_a: CHEBI:25477 is_a: CHEBI:47857 [Term] id: CHEBI:38879 name: 1-phenylpyrazole synonym: "1-phenyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)-n2cccn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1126-00-7 "CAS Registry Number" xref: Beilstein:2594 "Beilstein Registry Number" is_a: CHEBI:26410 [Term] id: CHEBI:39090 name: phenylpyrazole insecticide synonym: "phenylpyrazole insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 relationship: has_functional_parent CHEBI:38879 [Term] id: CHEBI:5063 name: fipronil synonym: "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Fipronil" EXACT [KEGG COMPOUND:] synonym: "C12H4Cl2F6N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1c(c(nn1-c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" RELATED InChI [ChEBI:] xref: ChemIDplus:120068-37-3 "CAS Registry Number" xref: KEGG COMPOUND:120068-37-3 "CAS Registry Number" xref: Beilstein:8090115 "Beilstein Registry Number" xref: KEGG COMPOUND:C11099 "KEGG COMPOUND" is_a: CHEBI:39090 is_a: CHEBI:38999 is_a: CHEBI:33286 is_a: CHEBI:22153 is_a: CHEBI:38805 is_a: CHEBI:26410 [Term] id: CHEBI:40128 name: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide is_a: CHEBI:38261 is_a: CHEBI:26410 is_a: CHEBI:29347 [Term] id: CHEBI:48654 name: pyrazolylpiperidines is_a: CHEBI:48585 is_a: CHEBI:26410 [Term] id: CHEBI:43726 name: 4-(4-fluorophenyl)-1-methyl-5-(2-\{[(1S)-1-phenylethyl]amino\}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one is_a: CHEBI:37143 is_a: CHEBI:38338 is_a: CHEBI:48654 [Term] id: CHEBI:47522 name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is_a: CHEBI:36683 is_a: CHEBI:48654 [Term] id: CHEBI:39881 name: 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one is_a: CHEBI:23765 is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:26410 [Term] id: CHEBI:47447 name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine is_a: CHEBI:36683 is_a: CHEBI:26151 is_a: CHEBI:26410 [Term] id: CHEBI:45007 name: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone is_a: CHEBI:37143 is_a: CHEBI:26410 is_a: CHEBI:26151 [Term] id: CHEBI:26421 name: pyridines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:23438 name: cyanopyridines is_a: CHEBI:26421 [Term] id: CHEBI:27837 name: 2-cyanopyridine alt_id: CHEBI:19518 alt_id: CHEBI:1048 synonym: "2-Pyridinecarbonitrile" RELATED [ChemIDplus:] synonym: "2-Pyridinecarboxylic acid, nitrile" RELATED [ChemIDplus:] synonym: "2-Pyridyl nitrile" RELATED [ChemIDplus:] synonym: "Picolinic acid nitrile" RELATED [ChemIDplus:] synonym: "Picolinonitrile" RELATED [ChemIDplus:] synonym: "pyridine-2-carbonitrile" RELATED [ChEBI:] synonym: "2-Cyanopyridine" EXACT [KEGG COMPOUND:] synonym: "C6H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#Cc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:100-70-9 "CAS Registry Number" xref: NIST Chemistry WebBook:100-70-9 "CAS Registry Number" xref: Beilstein:107710 "Beilstein Registry Number" xref: KEGG COMPOUND:100-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C02221 "KEGG COMPOUND" is_a: CHEBI:23438 [Term] id: CHEBI:28020 name: 4-cyanopyridine alt_id: CHEBI:20353 alt_id: CHEBI:1817 is_a: CHEBI:23438 [Term] id: CHEBI:24745 name: hydroxypyridines is_a: CHEBI:26421 [Term] id: CHEBI:23793 name: dihydroxypyridines is_a: CHEBI:24745 [Term] id: CHEBI:16364 name: pyridine-2,5-diol alt_id: CHEBI:937 alt_id: CHEBI:11453 alt_id: CHEBI:19383 synonym: "pyridine-2,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "2,5-dihydroxypyridine" RELATED [IntEnz:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CN=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5154-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C01059 "KEGG COMPOUND" is_a: CHEBI:23793 [Term] id: CHEBI:17681 name: pyridine-2,6-diol alt_id: CHEBI:11457 alt_id: CHEBI:19402 alt_id: CHEBI:953 synonym: "pyridine-2,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dihydroxypyridine" RELATED [IntEnz:] synonym: "2,6-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=CC(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)" RELATED InChI [ChEBI:] xref: ChemIDplus:626-06-2 "CAS Registry Number" xref: ChEBI:c0473 "UM-BBD compID" xref: KEGG COMPOUND:C03056 "KEGG COMPOUND" is_a: CHEBI:23793 [Term] id: CHEBI:29053 name: pyridine-3,4-diol alt_id: CHEBI:1389 alt_id: CHEBI:11700 alt_id: CHEBI:19893 synonym: "pyridine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(O)C=NC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10182-48-6 "CAS Registry Number" xref: KEGG COMPOUND:C02932 "KEGG COMPOUND" is_a: CHEBI:23793 [Term] id: CHEBI:28220 name: 2,6-dihydroxypseudooxynicotine alt_id: CHEBI:19401 synonym: "1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O3" RELATED FORMULA [UM-BBD:] synonym: "CNCCCC(=O)c1ccc(O)nc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/f/h14-15H" RELATED InChI [ChEBI:] xref: UM-BBD:c0469 "UM-BBD compID" relationship: has_functional_parent CHEBI:37753 is_a: CHEBI:23793 [Term] id: CHEBI:27120 name: triihydroxypyridines is_a: CHEBI:24745 [Term] id: CHEBI:16683 name: 2,3,6-trihydroxypyridine alt_id: CHEBI:19301 alt_id: CHEBI:11411 alt_id: CHEBI:868 synonym: "pyridine-2,3,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6-trihydroxypyridine" EXACT [IntEnz:] synonym: "2,3,6-Trihydroxypyridine" EXACT [KEGG COMPOUND:] synonym: "C5H5NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(O)C(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)" RELATED InChI [ChEBI:] xref: UM-BBD:39954-19-3 "CAS Registry Number" xref: ChEBI:c0475 "UM-BBD compID" xref: KEGG COMPOUND:C03458 "KEGG COMPOUND" is_a: CHEBI:27120 [Term] id: CHEBI:19364 name: 2,5,6-trihydroxy-3-methylpyridine is_a: CHEBI:25340 is_a: CHEBI:27120 [Term] id: CHEBI:38182 name: monohydroxypyridines is_a: CHEBI:24745 [Term] id: CHEBI:16540 name: pyridin-2-ol alt_id: CHEBI:19658 alt_id: CHEBI:11601 alt_id: CHEBI:1172 synonym: "pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyridinol" RELATED [ChEBI:] synonym: "2-pyridone" RELATED [ChEBI:] synonym: "2-hydroxypyridine" RELATED [IntEnz:] synonym: "2-Hydroxypyridine" RELATED [KEGG COMPOUND:] synonym: "2-Pyridinol" RELATED [KEGG COMPOUND:] synonym: "2-Pyridone" RELATED [KEGG COMPOUND:] synonym: "C5H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=NC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:142-08-5 "CAS Registry Number" xref: KEGG COMPOUND:C02502 "KEGG COMPOUND" is_a: CHEBI:38182 [Term] id: CHEBI:20033 name: 3-hydroxy-2,4,5-tris(hydroxymethyl)pyridine is_a: CHEBI:38182 is_a: CHEBI:38196 [Term] id: CHEBI:30960 name: 5-pyridoxate alt_id: CHEBI:20044 alt_id: CHEBI:20045 alt_id: CHEBI:11815 synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" RELATED [IntEnz:] synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" RELATED [ChEBI:] synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8NO4" RELATED FORMULA [ChEBI:] synonym: "CC1=NC=C(C([O-])=O)C(CO)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04773 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:32544 is_a: CHEBI:38182 relationship: is_conjugate_base_of CHEBI:16409 is_a: CHEBI:38196 is_a: CHEBI:25340 [Term] id: CHEBI:16709 name: pyridoxine alt_id: CHEBI:8671 alt_id: CHEBI:14981 alt_id: CHEBI:26429 synonym: "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6" RELATED [NIST Chemistry WebBook:] synonym: "Pyridoxine" EXACT [KEGG COMPOUND:] synonym: "Pyridoxol" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" RELATED [ChEBI:] synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CO)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:139854 "Beilstein Registry Number" xref: Gmelin:563676 "Gmelin Registry Number" xref: NIST Chemistry WebBook:65-23-6 "CAS Registry Number" xref: KEGG COMPOUND:65-23-6 "CAS Registry Number" xref: KEGG COMPOUND:C00314 "KEGG COMPOUND" xref: ChemIDplus:65-23-6 "CAS Registry Number" is_a: CHEBI:38182 is_a: CHEBI:27306 is_a: CHEBI:25340 is_a: CHEBI:38196 [Term] id: CHEBI:16410 name: pyridoxamine alt_id: CHEBI:45228 alt_id: CHEBI:14978 alt_id: CHEBI:8669 alt_id: CHEBI:26426 synonym: "4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" RELATED [MSDchem:] synonym: "PM" RELATED [KEGG COMPOUND:] synonym: "Pyridoxamine" EXACT [KEGG COMPOUND:] synonym: "C8H12N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(CO)c(CN)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:6993 "Beilstein Registry Number" xref: Gmelin:774473 "Gmelin Registry Number" xref: MSDchem:PXM "MSDchem" xref: KEGG COMPOUND:85-87-0 "CAS Registry Number" xref: KEGG COMPOUND:C00534 "KEGG COMPOUND" xref: ChemIDplus:85-87-0 "CAS Registry Number" is_a: CHEBI:38196 is_a: CHEBI:38182 is_a: CHEBI:38198 is_a: CHEBI:27306 [Term] id: CHEBI:37754 name: 6-hydroxypseudooxynicotine alt_id: CHEBI:18973 alt_id: CHEBI:20733 alt_id: CHEBI:578 alt_id: CHEBI:11198 synonym: "1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one" RELATED [KEGG COMPOUND:] synonym: "1-(6-hydroxypyrid-3-yl)-4-(methylamino)-butan-1-one" RELATED [IntEnz:] synonym: "C10H14N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC(=O)c1ccc(O)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/f/h14H" RELATED InChI [ChEBI:] xref: UM-BBD:7424-35-3 "CAS Registry Number" xref: ChEBI:c0472 "UM-BBD compID" xref: KEGG COMPOUND:C01297 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37753 is_a: CHEBI:38182 [Term] id: CHEBI:30959 name: 4-pyridoxate alt_id: CHEBI:20473 alt_id: CHEBI:12043 synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" RELATED [ChEBI:] synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-pyridoxate" EXACT [IntEnz:] synonym: "C8H8NO4" RELATED FORMULA [Beilstein:] synonym: "CC1=NC=C(CO)C(C([O-])=O)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:38186 is_a: CHEBI:38182 is_a: CHEBI:38196 is_a: CHEBI:25340 relationship: is_conjugate_base_of CHEBI:17405 [Term] id: CHEBI:36578 name: pyrithione synonym: "1-hydroxy-2-pyridinethione" RELATED [ChemIDplus:] synonym: "1-hydroxyl-1H-pyridine-2-thione" RELATED [ChemIDplus:] synonym: "1-hydroxypyridine-2(1H)-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrithione" EXACT [ChemIDplus:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "ON1C=CC=CC1=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H" RELATED InChI [ChEBI:] xref: Beilstein:109936 "Beilstein Registry Number" xref: ChemIDplus:1121-30-8 "CAS Registry Number" xref: Gmelin:913415 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:36584 is_a: CHEBI:38204 is_a: CHEBI:24745 [Term] id: CHEBI:25340 name: methylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:35578 name: picoline N-oxide synonym: "2-methylpyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylpyridine 1-oxide" RELATED [ChemIDplus:] synonym: "Picoline, 1-oxide" RELATED [ChemIDplus:] synonym: "picoline 1-oxide" RELATED [ChEBI:] synonym: "C6H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:51279-53-9 "CAS Registry Number" is_a: CHEBI:25340 is_a: CHEBI:38189 [Term] id: CHEBI:15761 name: N-methylpyridinium alt_id: CHEBI:7324 alt_id: CHEBI:21772 alt_id: CHEBI:12611 synonym: "1-Methylpyridinium" RELATED [ChemIDplus:] synonym: "1-Methylpyridinium" RELATED [NIST Chemistry WebBook:] synonym: "1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylpyridinium" EXACT [KEGG COMPOUND:] synonym: "N-methylpyridinium" EXACT [IntEnz:] synonym: "C6H8N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:694-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:694-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C02724 "KEGG COMPOUND" is_a: CHEBI:25340 [Term] id: CHEBI:17963 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine alt_id: CHEBI:11263 alt_id: CHEBI:19059 alt_id: CHEBI:639 synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [IntEnz:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG COMPOUND:] synonym: "MPTP" RELATED [KEGG COMPOUND:] synonym: "C12H15N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC(=CC1)C2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28289-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C04599 "KEGG COMPOUND" is_a: CHEBI:25340 is_a: CHEBI:38193 is_a: CHEBI:26921 [Term] id: CHEBI:17472 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide alt_id: CHEBI:640 alt_id: CHEBI:11264 alt_id: CHEBI:19060 synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [KEGG COMPOUND:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [IntEnz:] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide" EXACT [ChEBI:] synonym: "C12H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1([O-])CCC(=CC1)C2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04731 "KEGG COMPOUND" is_a: CHEBI:25340 is_a: CHEBI:38189 is_a: CHEBI:38193 is_a: CHEBI:26921 [Term] id: CHEBI:27838 name: 1,4-dihydro-1-methyl-4-oxopyridine-3-carboxamide alt_id: CHEBI:21801 alt_id: CHEBI:7359 is_a: CHEBI:25529 is_a: CHEBI:25340 is_a: CHEBI:38183 [Term] id: CHEBI:27410 name: 1,6-dihydro-1-methyl-6-oxopyridine-3-carboxamide alt_id: CHEBI:21800 alt_id: CHEBI:7358 is_a: CHEBI:25529 is_a: CHEBI:38183 is_a: CHEBI:25340 [Term] id: CHEBI:25529 name: pyridinecarboxamides is_a: CHEBI:26421 is_a: CHEBI:29347 [Term] id: CHEBI:6031 name: isonicotinamide synonym: "4-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "4-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "Isonicotineamide" RELATED [KEGG COMPOUND:] synonym: "isn" RELATED [IUPAC:] synonym: "isonicotinamide" EXACT [NIST Chemistry WebBook:] synonym: "isonicotinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-4-carboxylic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1453-82-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1453-82-3 "CAS Registry Number" xref: Beilstein:2173 "Beilstein Registry Number" xref: Gmelin:3038 "Gmelin Registry Number" xref: KEGG COMPOUND:C02421 "KEGG COMPOUND" is_a: CHEBI:25529 [Term] id: CHEBI:45336 name: N-\{(3R,4R)-4-[(\{4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl\}carbonyl)amino]azepan-3-yl\}isonicotinamide is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:45445 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide is_a: CHEBI:46986 relationship: has_functional_parent CHEBI:6031 [Term] id: CHEBI:45252 name: N-[(3R,4R)-4-\{[(4-\{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:45335 name: N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-fluoro-6-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:6031 is_a: CHEBI:46986 [Term] id: CHEBI:8200 name: picolinamide synonym: "2-carbamoylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "2-pyridinecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picolinamide" RELATED [NIST Chemistry WebBook:] synonym: "Picolinamide" EXACT [KEGG COMPOUND:] synonym: "picolinic acid amide" RELATED [NIST Chemistry WebBook:] synonym: "picolinoylamide" RELATED [NIST Chemistry WebBook:] synonym: "pyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)/f/h7H2" RELATED InChI [ChEBI:] xref: Beilstein:109617 "Beilstein Registry Number" xref: ChemIDplus:1452-77-3 "CAS Registry Number" xref: KEGG COMPOUND:1452-77-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1452-77-3 "CAS Registry Number" xref: Gmelin:406092 "Gmelin Registry Number" xref: KEGG COMPOUND:C01950 "KEGG COMPOUND" is_a: CHEBI:25529 [Term] id: CHEBI:40815 name: N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino\}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide is_a: CHEBI:38530 is_a: CHEBI:38785 is_a: CHEBI:25529 is_a: CHEBI:46775 [Term] id: CHEBI:45090 name: N-\{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}pyridine-3-carboxamide is_a: CHEBI:25529 is_a: CHEBI:46909 [Term] id: CHEBI:43127 name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide is_a: CHEBI:25529 is_a: CHEBI:38418 [Term] id: CHEBI:26416 name: pyridine alkaloids is_a: CHEBI:26421 is_a: CHEBI:22315 [Term] id: CHEBI:28986 name: anabasine alt_id: CHEBI:2695 alt_id: CHEBI:22540 synonym: "(+-)-anabasine" RELATED [ChemIDplus:] synonym: "3-(piperidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Anabasine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCC(NC1)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:13078-04-1 "CAS Registry Number" xref: Beilstein:82639 "Beilstein Registry Number" xref: KEGG COMPOUND:13078-04-1 "CAS Registry Number" xref: KEGG COMPOUND:C06180 "KEGG COMPOUND" is_a: CHEBI:26147 is_a: CHEBI:26416 [Term] id: CHEBI:74 name: (S)-anabasine synonym: "(-)-Anabasine" RELATED [KEGG COMPOUND:] synonym: "3-[(2S)-piperidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Anabasine" RELATED [ChemIDplus:] synonym: "Neonicotine" RELATED [ChemIDplus:] synonym: "S-(-)-Anabasine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCCN1)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:494-52-0 "CAS Registry Number" xref: KEGG COMPOUND:494-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:494-52-0 "CAS Registry Number" xref: Beilstein:82637 "Beilstein Registry Number" xref: KEGG COMPOUND:C11357 "KEGG COMPOUND" is_a: CHEBI:28986 [Term] id: CHEBI:37753 name: pseudooxynicotine synonym: "4-(methylamino)-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CNCCCC(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2055-23-4 "CAS Registry Number" is_a: CHEBI:26416 is_a: CHEBI:38208 [Term] id: CHEBI:18723 name: nicotine synonym: "(+-)-nicotine" RELATED [ChemIDplus:] synonym: "(R,S)-nicotine" RELATED [ChemIDplus:] synonym: "(RS)-nicotine" RELATED [UM-BBD:] synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nicotin" RELATED [ChEBI:] synonym: "Nikotin" RELATED [ChEBI:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:22083-74-5 "CAS Registry Number" xref: Beilstein:82108 "Beilstein Registry Number" xref: Beilstein:82111 "Beilstein Registry Number" xref: UM-BBD:c0468 "UM-BBD compID" is_a: CHEBI:26456 is_a: CHEBI:26416 is_a: CHEBI:46775 [Term] id: CHEBI:17688 name: (S)-nicotine alt_id: CHEBI:7562 alt_id: CHEBI:44268 alt_id: CHEBI:25536 alt_id: CHEBI:14653 synonym: "(-)-nicotine" RELATED [ChemIDplus:] synonym: "(S)-(-)-nicotine" RELATED [NIST Chemistry WebBook:] synonym: "(S)-3-(N-methylpyrrolidin-2-yl)pyridine" RELATED [IUBMB:] synonym: "(S)-nicotine" EXACT [ChemIDplus:] synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-(N-methylpyrollidino)pyridine" RELATED [NIST Chemistry WebBook:] synonym: "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "L(-)-nicotine" RELATED [IUBMB:] synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" RELATED [KEGG COMPOUND:] synonym: "Nicotine" RELATED [KEGG COMPOUND:] synonym: "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" RELATED [MSDchem:] synonym: "(S)-nicotine" EXACT [IntEnz:] synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCN1C)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3604351 "Beilstein Registry Number" xref: NIST Chemistry WebBook:54-11-5 "CAS Registry Number" xref: Beilstein:82109 "Beilstein Registry Number" xref: KEGG COMPOUND:54-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C00745 "KEGG COMPOUND" xref: MSDchem:NCT "MSDchem" xref: ChemIDplus:54-11-5 "CAS Registry Number" is_a: CHEBI:18723 relationship: is_enantiomer_of CHEBI:39162 is_a: CHEBI:22917 [Term] id: CHEBI:17532 name: (S)-6-hydroxynicotine alt_id: CHEBI:12410 alt_id: CHEBI:409 alt_id: CHEBI:18763 synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "(S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "(S)-6-hydroxynicotine" EXACT [IntEnz:] synonym: "5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "l-6-hydroxynicotine" RELATED [UM-BBD:] synonym: "(S)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CCCN1C)c2ccc(O)nc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:7870799 "Beilstein Registry Number" xref: KEGG COMPOUND:C01056 "KEGG COMPOUND" xref: UM-BBD:c0471 "UM-BBD compID" relationship: has_functional_parent CHEBI:17688 relationship: is_enantiomer_of CHEBI:18226 is_a: CHEBI:24729 [Term] id: CHEBI:24729 name: 6-hydroxynicotine synonym: "5-(1-methylpyrrolidin-2-yl)pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "CN1CCCC1c2ccc(O)nc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:880718 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:18723 [Term] id: CHEBI:18226 name: (R)-6-hydroxynicotine alt_id: CHEBI:12408 alt_id: CHEBI:18676 alt_id: CHEBI:334 synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" RELATED [UM-BBD:] synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" RELATED [UM-BBD:] synonym: "5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-6-hydroxynicotine" RELATED [UM-BBD:] synonym: "(R)-6-hydroxynicotine" EXACT [IntEnz:] synonym: "(R)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:] synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CCCN1C)c2ccc(O)nc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1/f/h13H" RELATED InChI [ChEBI:] xref: UM-BBD:c0470 "UM-BBD compID" xref: KEGG COMPOUND:C03043 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39162 relationship: is_enantiomer_of CHEBI:17532 is_a: CHEBI:24729 [Term] id: CHEBI:28313 name: nornicotine alt_id: CHEBI:25594 alt_id: CHEBI:7634 synonym: "(S)-1'-demethylnicotine" RELATED [NIST Chemistry WebBook:] synonym: "1'-Demethyl nicotine" RELATED [ChemIDplus:] synonym: "3-[(2S)-pyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(-)-Nornicotine" RELATED [NIST Chemistry WebBook:] synonym: "l-Nor-nicotine" RELATED [ChemIDplus:] synonym: "Nornicotine" EXACT [KEGG COMPOUND:] synonym: "C9H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN[C@@H](C1)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:494-97-3 "CAS Registry Number" xref: Beilstein:81966 "Beilstein Registry Number" xref: KEGG COMPOUND:494-97-3 "CAS Registry Number" xref: KEGG COMPOUND:C06524 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:18723 [Term] id: CHEBI:39162 name: (R)-nicotine synonym: "(+)-nicotine" RELATED [ChemIDplus:] synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" RELATED [ChemIDplus:] synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "d-nicotine" RELATED [ChemIDplus:] synonym: "pseudonicotine" RELATED [ChemIDplus:] synonym: "C10H14N2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCN1C)c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25162-00-9 "CAS Registry Number" xref: ChemIDplus:4666243 "Beilstein Registry Number" xref: Beilstein:82110 "Beilstein Registry Number" is_a: CHEBI:18723 relationship: is_enantiomer_of CHEBI:17688 [Term] id: CHEBI:30734 name: nicotine N(1')-oxide synonym: "1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate" RELATED [ChEBI:] synonym: "1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine" RELATED [ChEBI:] synonym: "Nicotine 1-N-oxide" RELATED [ChemIDplus:] synonym: "Nicotine-1'-N-oxide" RELATED [ChemIDplus:] synonym: "C10H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[N+]1([O-])CCCC1C2=CC=CN=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:63551-14-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:18723 is_a: CHEBI:46772 [Term] id: CHEBI:18043 name: ricinine alt_id: CHEBI:26574 alt_id: CHEBI:15052 alt_id: CHEBI:8853 synonym: "4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile" RELATED [ChEBI:] synonym: "ricinine" EXACT [IntEnz:] synonym: "Ricinine" EXACT [KEGG COMPOUND:] synonym: "C8H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(C#N)C(=O)N(C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:524-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C01526 "KEGG COMPOUND" is_a: CHEBI:26416 is_a: CHEBI:38183 is_a: CHEBI:18379 [Term] id: CHEBI:2443 name: actinidine synonym: "(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinidine" EXACT [KEGG COMPOUND:] synonym: "C10H13N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H]1CCC2=C1C=NC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:524-03-8 "CAS Registry Number" xref: Beilstein:81308 "Beilstein Registry Number" xref: KEGG COMPOUND:C09910 "KEGG COMPOUND" is_a: CHEBI:37940 is_a: CHEBI:26416 [Term] id: CHEBI:26921 name: tetrahydropyridines is_a: CHEBI:26421 [Term] id: CHEBI:16987 name: 1-piperideine-6-carboxylate alt_id: CHEBI:11409 alt_id: CHEBI:19295 synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-1-Piperideine-6-carboxylate" RELATED [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" RELATED [IntEnz:] synonym: "C6H8NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/fC6H8NO2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:49015 is_a: CHEBI:26921 [Term] id: CHEBI:26145 name: piperideine synonym: "tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] is_a: CHEBI:26921 [Term] id: CHEBI:47858 name: 1-piperideine alt_id: CHEBI:19091 alt_id: CHEBI:8237 synonym: "1-Piperideine" EXACT [ChemIDplus:] synonym: "2,3,4,5-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "Piperideine" RELATED [KEGG COMPOUND:] synonym: "C5H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CCN=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2" RELATED InChI [ChEBI:] xref: Gmelin:485913 "Gmelin Registry Number" xref: ChemIDplus:505-18-0 "CAS Registry Number" xref: Beilstein:103492 "Beilstein Registry Number" xref: NIST Chemistry WebBook:505-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C06181 "KEGG COMPOUND" is_a: CHEBI:26145 [Term] id: CHEBI:49015 name: 1-piperideine-6-carboxylic acid alt_id: CHEBI:682 alt_id: CHEBI:865 synonym: "2,3,4,5-tetrahydro-2-pyridinecarboxylic acid" RELATED [ChemIDplus:] synonym: "Delta(1)-piperidine-6-carboxylic acid" RELATED [ChemIDplus:] synonym: "2,3,4,5-Tetrahydropyridine-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1CCCC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:3038-89-9 "CAS Registry Number" xref: KEGG COMPOUND:C00450 "KEGG COMPOUND" is_a: CHEBI:26921 relationship: has_parent_hydride CHEBI:47858 relationship: is_conjugate_acid_of CHEBI:16987 [Term] id: CHEBI:49014 name: (S)-1-piperideine-6-carboxylic acid synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid" RELATED [IntEnz:] synonym: "C6H9NO2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(CCCC=N1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:49015 [Term] id: CHEBI:47859 name: 2-piperideine synonym: "1,2,3,4-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "C1CNC=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2" RELATED InChI [ChEBI:] xref: Beilstein:1560244 "Beilstein Registry Number" is_a: CHEBI:26145 [Term] id: CHEBI:47860 name: 3-piperideine synonym: "1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,5,6-tetrahydropyridine" RELATED [ChemIDplus:] synonym: "Delta(3)-piperideine" RELATED [NIST Chemistry WebBook:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "C1CC=CCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2" RELATED InChI [ChEBI:] xref: Beilstein:103392 "Beilstein Registry Number" xref: Gmelin:25957 "Gmelin Registry Number" xref: ChemIDplus:694-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:694-05-3 "CAS Registry Number" is_a: CHEBI:26145 [Term] id: CHEBI:47046 name: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:26921 [Term] id: CHEBI:10056 name: xanomeline synonym: "5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "LY 246708" RELATED [IUPHAR:] synonym: "Xanomeline" EXACT [KEGG COMPOUND:] synonym: "xanomeline" RELATED INN [ChemIDplus:] synonym: "C14H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCOc1nsnc1C2=CCCN(C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:131986-45-3 "CAS Registry Number" xref: KEGG COMPOUND:131986-45-3 "CAS Registry Number" xref: Beilstein:5480228 "Beilstein Registry Number" xref: KEGG COMPOUND:C11767 "KEGG COMPOUND" xref: KEGG DRUG:D06330 "KEGG DRUG" xref: Patent:EP384288 "Patent" xref: Patent:US5043345 "Patent" xref: Patent:WO9429303 "Patent" is_a: CHEBI:38325 is_a: CHEBI:35941 is_a: CHEBI:38099 is_a: CHEBI:26921 [Term] id: CHEBI:27306 name: vitamin B6 synonym: "Vitamin B6" EXACT [ChEBI:] synonym: "vitamin B-6" RELATED [JCBN:] synonym: "vitamina B6" RELATED [ChEBI:] synonym: "vitamine B6" RELATED [ChEBI:] is_a: CHEBI:26421 is_a: CHEBI:27314 [Term] id: CHEBI:38181 name: pyridinemonocarboxylates is_a: CHEBI:26421 [Term] id: CHEBI:32544 name: nicotinate alt_id: CHEBI:25530 alt_id: CHEBI:14650 alt_id: CHEBI:22851 synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "nicotinate" EXACT [IntEnz:] synonym: "C6H4NO2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)c1cccnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327384 "Gmelin Registry Number" xref: Beilstein:3539722 "Beilstein Registry Number" is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:15940 [Term] id: CHEBI:18123 name: N-methylnicotinate alt_id: CHEBI:19067 alt_id: CHEBI:7320 alt_id: CHEBI:12522 synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methylnicotinate" RELATED [ChEBI:] synonym: "1-Methylpyridinio-3-carboxylate" RELATED [KEGG COMPOUND:] synonym: "Betaine nicotinate" RELATED [KEGG COMPOUND:] synonym: "Caffearin" RELATED [KEGG COMPOUND:] synonym: "Gynesine" RELATED [KEGG COMPOUND:] synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:] synonym: "Trigenelline" RELATED [KEGG COMPOUND:] synonym: "Trigonelline" RELATED [KEGG COMPOUND:] synonym: "N-methylnicotinate" EXACT [IntEnz:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1cccc(c1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:535-83-1 "CAS Registry Number" xref: KEGG COMPOUND:535-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C01004 "KEGG COMPOUND" is_a: CHEBI:35285 relationship: has_functional_parent CHEBI:32544 [Term] id: CHEBI:38184 name: picolinate is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:28747 [Term] id: CHEBI:38186 name: isonicotinate is_a: CHEBI:38181 relationship: is_conjugate_base_of CHEBI:6032 [Term] id: CHEBI:38183 name: pyridones is_a: CHEBI:26421 [Term] id: CHEBI:45303 name: 4-(3,5-dimethylphenoxy)-5-\{[(furan-2-ylmethyl)sulfanyl]methyl\}-3-iodo-6-methylpyridin-2(1H)-one is_a: CHEBI:38183 is_a: CHEBI:24129 [Term] id: CHEBI:38188 name: pyridinium salts is_a: CHEBI:26421 [Term] id: CHEBI:16986 name: 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:569 alt_id: CHEBI:18963 alt_id: CHEBI:11189 synonym: "3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide" RELATED [IntEnz:] synonym: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC1=NC=C(C[N+]2=C(C)C(CCO)=CC=C2)C(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04908 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38340 is_a: CHEBI:48369 [Term] id: CHEBI:15797 name: 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide alt_id: CHEBI:18962 alt_id: CHEBI:11188 alt_id: CHEBI:568 synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [ChEBI:] synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide" RELATED [IntEnz:] synonym: "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" RELATED [KEGG COMPOUND:] synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC1=NC=C(C[N+]2=C(C)C(CCO)=CC=C2)C(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04905 "KEGG COMPOUND" is_a: CHEBI:38188 is_a: CHEBI:38338 is_a: CHEBI:48369 [Term] id: CHEBI:11222 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium synonym: "1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Heteropyrithiamine" RELATED [ChEBI:] synonym: "C11H13N4" RELATED FORMULA [ChEBI:] synonym: "CC1=NC=C(C[N+]2=CC=CC=C2)C(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:38188 is_a: CHEBI:38338 [Term] id: CHEBI:41385 name: 2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-\{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino\}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:29347 is_a: CHEBI:38188 [Term] id: CHEBI:39662 name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium is_a: CHEBI:38338 is_a: CHEBI:38188 [Term] id: CHEBI:8355 name: pralidoxime chloride synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Pralidoxine chloride" RELATED [ChemIDplus:] synonym: "Protopam" RELATED BRAND_NAME [DrugBank:] synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/fC7H9N2O.Cl/h10H;1h/q+1;-1/b8-6+;" RELATED InChI [ChEBI:] xref: Beilstein:4359128 "Beilstein Registry Number" xref: ChemIDplus:51-15-0 "CAS Registry Number" xref: KEGG DRUG:D00469 "KEGG DRUG" xref: DrugBank:DB00733 "DrugBank" xref: Patent:US2816113 "Patent" xref: Patent:US3140289 "Patent" xref: Patent:US3155674 "Patent" is_a: CHEBI:50241 is_a: CHEBI:38323 is_a: CHEBI:38188 is_a: CHEBI:36094 [Term] id: CHEBI:32038 name: pralidoxime iodide synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O.I" RELATED FORMULA [KEGG DRUG:] synonym: "C7H9N2OI" RELATED FORMULA [ChEBI:] xref: Beilstein:3730697 "Beilstein Registry Number" xref: KEGG DRUG:94-63-3 "CAS Registry Number" xref: KEGG DRUG:D01572 "KEGG DRUG" is_a: CHEBI:50241 is_a: CHEBI:38323 is_a: CHEBI:38188 is_a: CHEBI:50356 [Term] id: CHEBI:50240 name: pralidoxime mesylate synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H9N2O.CH3SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C8H12N2SO4" RELATED FORMULA [ChEBI:] synonym: "CS([O-])(=O)=O.C[n+]1ccccc1\\C=N\\O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/fC7H9N2O.CH3O3S/h10H;/q+1;-1/b8-6+;" RELATED InChI [ChEBI:] xref: KEGG DRUG:154-97-2 "CAS Registry Number" xref: KEGG DRUG:D05590 "KEGG DRUG" xref: DrugBank:DB00733 "DrugBank" is_a: CHEBI:50241 is_a: CHEBI:38323 is_a: CHEBI:38188 is_a: CHEBI:38037 [Term] id: CHEBI:32915 name: cetylpyridinium chloride synonym: "1-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "1-hexadecylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-palmitylpyridinium chloride" RELATED [ChemIDplus:] synonym: "N-cetylpyridinium chloride" RELATED [ChemIDplus:] synonym: "N-hexadecylpyridinium chloride" RELATED [ChemIDplus:] synonym: "cetylpyridinium chloride anhydrous" RELATED [ChemIDplus:] synonym: "hexadecylpyridinium chloride" RELATED [ChemIDplus:] synonym: "C21H38ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1/fC21H38N.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:123-03-5 "CAS Registry Number" xref: Gmelin:33016 "Gmelin Registry Number" xref: Beilstein:3578606 "Beilstein Registry Number" relationship: is_part_of CHEBI:3566 is_a: CHEBI:38188 [Term] id: CHEBI:38189 name: pyridine N-oxides is_a: CHEBI:26421 is_a: CHEBI:35580 [Term] id: CHEBI:29136 name: pyridine N-oxide synonym: "Pyridine N-oxide" EXACT [ChemIDplus:] synonym: "Pyridine-N-oxide" RELATED [ChemIDplus:] synonym: "pyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-1-oxide" RELATED [ChemIDplus:] synonym: "C5H5NO" RELATED FORMULA [ChemIDplus:] synonym: "[O-][n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:694-59-7 "CAS Registry Number" is_a: CHEBI:38189 [Term] id: CHEBI:36584 name: pyridine-2-thiol N-oxide synonym: "1-oxido-2-pyridinyl hydrosulfide" RELATED [NIST Chemistry WebBook:] synonym: "2-mercaptopyridine monoxide" RELATED [ChemIDplus:] synonym: "2-mercaptopyridine-N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "2-pyridinethiol, 1-oxide" RELATED [ChemIDplus:] synonym: "pyridine-2-thiol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridine-2-thiol N-oxide" EXACT [ChemIDplus:] synonym: "pyridine-2-thiol-1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "C5H5NOS" RELATED FORMULA [ChEBI:] synonym: "[O-][n+]1ccccc1S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1121-31-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1121-31-9 "CAS Registry Number" xref: Beilstein:906983 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:36578 is_a: CHEBI:38189 is_a: CHEBI:38205 [Term] id: CHEBI:47057 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide is_a: CHEBI:35689 is_a: CHEBI:38314 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38189 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:47308 name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide is_a: CHEBI:38189 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38314 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43825 name: 2-\{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:38189 is_a: CHEBI:37143 is_a: CHEBI:38418 relationship: is_enantiomer_of CHEBI:43899 [Term] id: CHEBI:43899 name: 2-\{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol is_a: CHEBI:38418 is_a: CHEBI:38189 is_a: CHEBI:37143 relationship: is_enantiomer_of CHEBI:43825 [Term] id: CHEBI:38193 name: phenylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:40306 name: N-[(1S)-3-methyl-1-(\{(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl\}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is_a: CHEBI:38785 is_a: CHEBI:38830 is_a: CHEBI:46986 is_a: CHEBI:38193 is_a: CHEBI:29347 [Term] id: CHEBI:38196 name: hydroxymethylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:38198 name: aminoalkylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:46552 name: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:24828 is_a: CHEBI:22702 is_a: CHEBI:38198 [Term] id: CHEBI:46549 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:46940 is_a: CHEBI:46845 is_a: CHEBI:38198 [Term] id: CHEBI:47289 name: 6-chloro-1-(2-\{[(5-chloro-1-benzothiophen-3-yl)methyl]amino\}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:38836 is_a: CHEBI:36683 is_a: CHEBI:38314 is_a: CHEBI:38198 [Term] id: CHEBI:41493 name: 2-\{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl\}-N-[(3-fluoropyridin-2-yl)methyl]acetamide is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:38198 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:47132 name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide is_a: CHEBI:38836 is_a: CHEBI:36683 is_a: CHEBI:38198 is_a: CHEBI:38314 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:47355 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:48435 is_a: CHEBI:37141 is_a: CHEBI:38198 [Term] id: CHEBI:47354 name: 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium is_a: CHEBI:37141 is_a: CHEBI:38669 is_a: CHEBI:38198 [Term] id: CHEBI:38204 name: pyridinethiones is_a: CHEBI:26421 [Term] id: CHEBI:38205 name: pyridinethiols is_a: CHEBI:26421 [Term] id: CHEBI:38207 name: aminopyridines is_a: CHEBI:26421 [Term] id: CHEBI:45666 name: SDZ 35-682 synonym: "OC(COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2" RELATED InChI [ChEBI:] is_a: CHEBI:38207 is_a: CHEBI:46845 [Term] id: CHEBI:43717 name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:46848 is_a: CHEBI:38207 is_a: CHEBI:38932 [Term] id: CHEBI:47742 name: (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one is_a: CHEBI:35358 is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:38207 is_a: CHEBI:36683 is_a: CHEBI:48275 is_a: CHEBI:48585 [Term] id: CHEBI:47284 name: 1-(2-\{[(6-amino-2-methylpyridin-3-yl)methyl]amino\}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol is_a: CHEBI:38314 is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38207 [Term] id: CHEBI:44802 name: N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide is_a: CHEBI:38207 is_a: CHEBI:48438 [Term] id: CHEBI:40466 name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-\{4-[methyl(pyridin-4-yl)amino]benzyl\}-4-pentylbenzamide is_a: CHEBI:22702 is_a: CHEBI:48613 is_a: CHEBI:38207 [Term] id: CHEBI:50122 name: rosiglitazone synonym: "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "BRL-49653" RELATED [ChemIDplus:] synonym: "rosiglitazone" RELATED INN [ChemIDplus:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:122320-73-4 "CAS Registry Number" xref: Beilstein:7082202 "Beilstein Registry Number" xref: Patent:EP306228 "Patent" xref: Patent:US5002953 "Patent" is_a: CHEBI:38207 is_a: CHEBI:48891 [Term] id: CHEBI:50123 name: (+)-rosiglitazone synonym: "(5R)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c3ccccn3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:7082203 "Beilstein Registry Number" is_a: CHEBI:50122 relationship: is_enantiomer_of CHEBI:50125 [Term] id: CHEBI:50125 name: (-)-rosiglitazone alt_id: CHEBI:50124 alt_id: CHEBI:41217 synonym: "(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:] synonym: "CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1/f/h20H" RELATED InChI [ChEBI:] xref: Beilstein:7082204 "Beilstein Registry Number" xref: MSDchem:BRL "MSDchem" relationship: is_enantiomer_of CHEBI:50123 is_a: CHEBI:50122 [Term] id: CHEBI:38208 name: aminoacylpyridines is_a: CHEBI:26421 [Term] id: CHEBI:39163 name: acetamiprid synonym: "N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:160430-64-8 "CAS Registry Number" xref: Beilstein:8546705 "Beilstein Registry Number" is_a: CHEBI:26421 relationship: has_functional_parent CHEBI:39174 [Term] id: CHEBI:39164 name: (E)-acetamiprid synonym: "(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus:] synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" RELATED [ChemIDplus:] synonym: "Acetamiprid" RELATED [ChemIDplus:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)\\C(C)=N\\C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" RELATED InChI [ChEBI:] xref: ChemIDplus:135410-20-7 "CAS Registry Number" xref: Beilstein:8315700 "Beilstein Registry Number" is_a: CHEBI:39163 is_a: CHEBI:39167 [Term] id: CHEBI:39165 name: (Z)-acetamiprid synonym: "(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:] synonym: "CN(Cc1ccc(Cl)nc1)\\C(C)=N/C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" RELATED InChI [ChEBI:] xref: Beilstein:8409860 "Beilstein Registry Number" is_a: CHEBI:39163 [Term] id: CHEBI:39173 name: chloropyridines is_a: CHEBI:26421 [Term] id: CHEBI:39172 name: monochloropyridine is_a: CHEBI:39173 [Term] id: CHEBI:39174 name: 2-chloropyridine synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-chloropyridine" RELATED [NIST Chemistry WebBook:] synonym: "o-chloropyridine" RELATED [ChemIDplus:] synonym: "C5H4ClN" RELATED FORMULA [ChEBI:] synonym: "Clc1ccccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:105788 "Beilstein Registry Number" xref: ChemIDplus:109-09-1 "CAS Registry Number" xref: NIST Chemistry WebBook:109-09-1 "CAS Registry Number" xref: Gmelin:130818 "Gmelin Registry Number" is_a: CHEBI:39172 [Term] id: CHEBI:39171 name: nitenpyram synonym: "N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:8553513 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39174 [Term] id: CHEBI:39170 name: (E)-nitenpyram synonym: "(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine" RELATED [ChemIDplus:] synonym: "(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-nitenpyram" EXACT [ChemIDplus:] synonym: "TI 304" RELATED [ChemIDplus:] synonym: "nitenpyram" RELATED [ChemIDplus:] synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:] synonym: "CCN(Cc1ccc(Cl)nc1)\\C(NC)=C\\N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+" RELATED InChI [ChEBI:] xref: ChemIDplus:150824-47-8 "CAS Registry Number" xref: Beilstein:8489488 "Beilstein Registry Number" is_a: CHEBI:39167 is_a: CHEBI:39171 [Term] id: CHEBI:5870 name: imidacloprid synonym: "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus:] synonym: "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "Imidacloprid" EXACT [KEGG COMPOUND:] synonym: "C9H10ClN5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(CN2CCNC2=NN(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:105827-78-9 "CAS Registry Number" xref: ChemIDplus:138261-41-3 "CAS Registry Number" xref: KEGG COMPOUND:138261-41-3 "CAS Registry Number" xref: Beilstein:5444268 "Beilstein Registry Number" xref: KEGG COMPOUND:C11110 "KEGG COMPOUND" is_a: CHEBI:39167 relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:38261 is_a: CHEBI:25543 [Term] id: CHEBI:39168 name: (E)-imidacloprid synonym: "(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCN\\C2=N/N(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9+" RELATED InChI [ChEBI:] xref: Beilstein:8069674 "Beilstein Registry Number" is_a: CHEBI:5870 [Term] id: CHEBI:39169 name: (Z)-imidacloprid synonym: "(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10ClN5O2" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCN\\C2=N\\N(=O)=O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/f/h11H/b13-9-" RELATED InChI [ChEBI:] xref: Beilstein:8323128 "Beilstein Registry Number" is_a: CHEBI:5870 [Term] id: CHEBI:39175 name: thiacloprid synonym: "(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide" RELATED [ChemIDplus:] synonym: "Calypso" RELATED [ChemIDplus:] synonym: "Thiacloprid" EXACT [ChemIDplus:] synonym: "{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCSC2=NC#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:111988-49-9 "CAS Registry Number" xref: Beilstein:8553379 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:39174 is_a: CHEBI:39167 is_a: CHEBI:35622 [Term] id: CHEBI:39176 name: (Z)-thiacloprid synonym: "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9ClN4S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(CN2CCS\\C2=N/C#N)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" RELATED InChI [ChEBI:] xref: Beilstein:8983861 "Beilstein Registry Number" is_a: CHEBI:39175 [Term] id: CHEBI:34377 name: 4-(1-benzofuran-2-yl)pyridine synonym: "2-(4-Pyridyl)benzofuran" RELATED [ChemIDplus:] synonym: "4-(1-benzofuran-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Benzofuranyl)pyridine" RELATED [KEGG COMPOUND:] synonym: "Pyridarone" RELATED [KEGG COMPOUND:] synonym: "C13H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2oc(cc2c1)-c3ccncc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:7035-04-3 "CAS Registry Number" xref: KEGG COMPOUND:7035-04-3 "CAS Registry Number" xref: Beilstein:909583 "Beilstein Registry Number" xref: KEGG COMPOUND:C14591 "KEGG COMPOUND" is_a: CHEBI:38830 is_a: CHEBI:26421 is_a: CHEBI:35469 [Term] id: CHEBI:46909 name: pyrimidylpyridines is_a: CHEBI:26421 is_a: CHEBI:39447 [Term] id: CHEBI:44144 name: 4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}benzamide is_a: CHEBI:46909 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:44255 name: 4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl\}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is_a: CHEBI:38785 is_a: CHEBI:46909 is_a: CHEBI:22702 is_a: CHEBI:37143 [Term] id: CHEBI:47462 name: 5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine is_a: CHEBI:36683 is_a: CHEBI:38338 is_a: CHEBI:46909 [Term] id: CHEBI:45275 name: N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl\}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide is_a: CHEBI:46909 is_a: CHEBI:37143 is_a: CHEBI:22702 [Term] id: CHEBI:44095 name: N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl\}-3-(trifluoromethyl)benzamide is_a: CHEBI:46909 is_a: CHEBI:37143 is_a: CHEBI:22702 [Term] id: CHEBI:40286 name: 6-[(S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine is_a: CHEBI:46848 is_a: CHEBI:25477 is_a: CHEBI:38314 is_a: CHEBI:26421 [Term] id: CHEBI:43765 name: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide is_a: CHEBI:24828 is_a: CHEBI:26421 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:22702 [Term] id: CHEBI:40012 name: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one is_a: CHEBI:38669 is_a: CHEBI:38777 is_a: CHEBI:26421 [Term] id: CHEBI:48100 name: pyridinesulfonamides is_a: CHEBI:26421 is_a: CHEBI:35358 [Term] id: CHEBI:39709 name: N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl\}butyl]-1-benzofuran-2-carboxamide is_a: CHEBI:38830 is_a: CHEBI:29347 is_a: CHEBI:46986 is_a: CHEBI:48100 [Term] id: CHEBI:43344 name: N-[(1S)-1-\{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl\}-3-methylbutyl]-1-benzofuran-2-carboxamide is_a: CHEBI:48105 is_a: CHEBI:48100 is_a: CHEBI:38830 is_a: CHEBI:29347 [Term] id: CHEBI:47733 name: 4-\{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl\}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine is_a: CHEBI:26144 is_a: CHEBI:38338 is_a: CHEBI:26421 [Term] id: CHEBI:40262 name: 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is_a: CHEBI:38670 is_a: CHEBI:26421 [Term] id: CHEBI:48634 name: pyridylpiperidines is_a: CHEBI:48585 is_a: CHEBI:26421 [Term] id: CHEBI:47474 name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is_a: CHEBI:36683 is_a: CHEBI:48634 is_a: CHEBI:22702 [Term] id: CHEBI:47743 name: 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-\{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino\}propyl]naphthalene-2-sulfonamide is_a: CHEBI:48634 is_a: CHEBI:36393 is_a: CHEBI:25477 is_a: CHEBI:35358 is_a: CHEBI:22063 is_a: CHEBI:36683 [Term] id: CHEBI:41568 name: (2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide is_a: CHEBI:48864 is_a: CHEBI:26421 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41404 name: (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one is_a: CHEBI:48891 is_a: CHEBI:26421 [Term] id: CHEBI:39530 name: 4-\{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino\}-N-pyridin-2-ylbenzenesulfonamide is_a: CHEBI:48906 is_a: CHEBI:26421 is_a: CHEBI:35358 [Term] id: CHEBI:46263 name: N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:26421 [Term] id: CHEBI:8768 name: rabeprazole synonym: "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Clofezone" RELATED [ChemIDplus:] synonym: "Rabeprazole" EXACT [KEGG COMPOUND:] synonym: "rabeprazole" RELATED INN [ChEBI:] synonym: "C18H21N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:117976-89-3 "CAS Registry Number" xref: KEGG COMPOUND:117976-89-3 "CAS Registry Number" xref: Beilstein:8159014 "Beilstein Registry Number" xref: KEGG COMPOUND:C07864 "KEGG COMPOUND" xref: DrugBank:DB01129 "DrugBank" is_a: CHEBI:22715 is_a: CHEBI:49200 is_a: CHEBI:35813 is_a: CHEBI:26421 is_a: CHEBI:49201 relationship: is_conjugate_acid_of CHEBI:49199 [Term] id: CHEBI:50075 name: dihydropyridines synonym: "dihydropyridine" RELATED [ChEBI:] is_a: CHEBI:26421 [Term] id: CHEBI:7565 name: nifedipine synonym: "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester" RELATED [ChemIDplus:] synonym: "Adalat" RELATED BRAND_NAME [DrugBank:] synonym: "Adapine" RELATED BRAND_NAME [DrugBank:] synonym: "Coracten" RELATED BRAND_NAME [DrugBank:] synonym: "Nifecard" RELATED BRAND_NAME [DrugBank:] synonym: "Nifecor" RELATED BRAND_NAME [DrugBank:] synonym: "Nifedipine" EXACT [KEGG COMPOUND:] synonym: "Nifedipres" RELATED BRAND_NAME [DrugBank:] synonym: "Procardia" RELATED BRAND_NAME [DrugBank:] synonym: "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "nifedipine" RELATED INN [ChemIDplus:] synonym: "nifedipino" RELATED INN [ChemIDplus:] synonym: "nifedipinum" RELATED INN [ChemIDplus:] synonym: "C17H18N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C1=C(C)NC(C)=C(C1C2=C(C=CC=C2)[N+]([O-])=O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:21829-25-4 "CAS Registry Number" xref: KEGG COMPOUND:21829-25-4 "CAS Registry Number" xref: NIST Chemistry WebBook:21829-25-4 "CAS Registry Number" xref: Beilstein:497773 "Beilstein Registry Number" xref: KEGG COMPOUND:C07266 "KEGG COMPOUND" xref: KEGG DRUG:D00437 "KEGG DRUG" xref: DrugBank:DB01115 "DrugBank" is_a: CHEBI:50075 is_a: CHEBI:38215 is_a: CHEBI:35620 [Term] id: CHEBI:32692 name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one synonym: "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone" RELATED [ChemIDplus:] synonym: "4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "NNK (carcinogen)" RELATED [ChemIDplus:] synonym: "C10H13N3O2" RELATED FORMULA [ChEBI:] synonym: "CN(CCCC(=O)C1=CN=CC=C1)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:3548355 "Beilstein Registry Number" xref: ChemIDplus:64091-91-4 "CAS Registry Number" is_a: CHEBI:35803 is_a: CHEBI:26421 [Term] id: CHEBI:4885 name: ethionamide synonym: "2-ethylpyridine-4-carbothioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ETH" RELATED [DrugBank:] synonym: "ETP" RELATED [DrugBank:] synonym: "Ethinamide" RELATED [DrugBank:] synonym: "Ethionamide" EXACT [KEGG COMPOUND:] synonym: "Ethioniamide" RELATED [DrugBank:] synonym: "Ethylisothiamide" RELATED [DrugBank:] synonym: "Ethyonomide" RELATED [DrugBank:] synonym: "Etionamid" RELATED [DrugBank:] synonym: "Etionamide" RELATED [DrugBank:] synonym: "Etioniamid" RELATED [DrugBank:] synonym: "Trecator" RELATED BRAND_NAME [ChemIDplus:] synonym: "ethionamidum" RELATED INN [ChemIDplus:] synonym: "etionamida" RELATED INN [ChemIDplus:] synonym: "C8H10N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1cc(ccn1)C(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2" RELATED InChI [ChEBI:] xref: Beilstein:116474 "Beilstein Registry Number" xref: ChemIDplus:536-33-4 "CAS Registry Number" xref: KEGG COMPOUND:536-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C07665 "KEGG COMPOUND" xref: KEGG DRUG:D00591 "KEGG DRUG" xref: DrugBank:DB00609 "DrugBank" xref: Patent:GB800250 "Patent" is_a: CHEBI:26421 is_a: CHEBI:47956 is_a: CHEBI:33231 is_a: CHEBI:35679 is_a: CHEBI:50185 [Term] id: CHEBI:7772 name: omeprazole synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" RELATED [ChEBI:] synonym: "Antra" RELATED BRAND_NAME [DrugBank:] synonym: "Audazol" RELATED BRAND_NAME [DrugBank:] synonym: "Belmazol" RELATED BRAND_NAME [DrugBank:] synonym: "Ceprandal" RELATED BRAND_NAME [DrugBank:] synonym: "Danlox" RELATED BRAND_NAME [DrugBank:] synonym: "Desec" RELATED BRAND_NAME [DrugBank:] synonym: "Elgam" RELATED BRAND_NAME [DrugBank:] synonym: "Emeproton" RELATED BRAND_NAME [DrugBank:] synonym: "Gasec" RELATED BRAND_NAME [DrugBank:] synonym: "Gastrimut" RELATED BRAND_NAME [DrugBank:] synonym: "Indurgan" RELATED BRAND_NAME [DrugBank:] synonym: "Inhibitron" RELATED BRAND_NAME [DrugBank:] synonym: "Losec" RELATED BRAND_NAME [DrugBank:] synonym: "OMEP" RELATED [DrugBank:] synonym: "Olit" RELATED BRAND_NAME [ChEBI:] synonym: "Omapren" RELATED BRAND_NAME [DrugBank:] synonym: "Omebeta" RELATED BRAND_NAME [DrugBank:] synonym: "Prazidec" RELATED BRAND_NAME [DrugBank:] synonym: "Procelac" RELATED BRAND_NAME [DrugBank:] synonym: "Sanamidol" RELATED BRAND_NAME [DrugBank:] synonym: "Ulceral" RELATED BRAND_NAME [DrugBank:] synonym: "Ulcesep" RELATED BRAND_NAME [DrugBank:] synonym: "Ultop" RELATED BRAND_NAME [DrugBank:] synonym: "omeprazol" RELATED INN [ChemIDplus:] synonym: "omeprazole" RELATED INN [ChemIDplus:] synonym: "omeprazolum" RELATED INN [ChemIDplus:] synonym: "C17H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:3628192 "Beilstein Registry Number" xref: ChemIDplus:73590-58-6 "CAS Registry Number" xref: KEGG COMPOUND:C07324 "KEGG COMPOUND" xref: KEGG DRUG:D00455 "KEGG DRUG" xref: Patent:EP5129 "Patent" xref: Patent:US4255431 "Patent" xref: Patent:US5693818 "Patent" is_a: CHEBI:22715 is_a: CHEBI:26421 [Term] id: CHEBI:26455 name: pyrroles is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38940 name: sunitinib synonym: "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "SU-11248" RELATED [ChEBI:] synonym: "Sunitinib" EXACT [ChemIDplus:] synonym: "Sutent" RELATED [ChemIDplus:] synonym: "C22H27FN4O2" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-/f/h24,26H" RELATED InChI [ChEBI:] xref: ChemIDplus:557795-19-4 "CAS Registry Number" is_a: CHEBI:38637 relationship: has_functional_parent CHEBI:17920 is_a: CHEBI:26455 is_a: CHEBI:29347 [Term] id: CHEBI:39081 name: linkable sunitinib analogue synonym: "N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FN4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-/f/h22,24H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:38940 [Term] id: CHEBI:45708 name: (1R)-1-\{[(1-\{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl\}-1H-pyrrol-2-yl)carbonyl]amino\}-4-methoxybutylboronic acid is_a: CHEBI:38785 is_a: CHEBI:38269 is_a: CHEBI:26455 [Term] id: CHEBI:48611 name: pyrrolecarboxamides is_a: CHEBI:26455 is_a: CHEBI:29347 [Term] id: CHEBI:44138 name: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide is_a: CHEBI:37143 is_a: CHEBI:48611 is_a: CHEBI:48613 [Term] id: CHEBI:40038 name: 3-(5-\{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl\}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide is_a: CHEBI:24829 is_a: CHEBI:47857 is_a: CHEBI:26455 is_a: CHEBI:26151 is_a: CHEBI:22702 [Term] id: CHEBI:40658 name: N-[3-(dimethylamino)propyl]-2-(\{[4-(\{[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide is_a: CHEBI:26455 is_a: CHEBI:48890 [Term] id: CHEBI:35689 name: tetrazoles is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:48420 name: biphenylyltetrazoles is_a: CHEBI:22888 is_a: CHEBI:35689 [Term] id: CHEBI:48419 name: 5-biphenyl-2-yl-1H-tetrazole synonym: "5-[1,1'-biphenyl]-2-yl-1H-tetrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H10N4" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)-c2ccccc2-c3nnn[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:6598349 "Beilstein Registry Number" is_a: CHEBI:48420 [Term] id: CHEBI:48416 name: olmesartan synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPAC:] synonym: "4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid" RELATED [IUPHAR:] synonym: "olmesartan" EXACT [IUPHAR:] synonym: "C24H26N6O3" RELATED FORMULA [ChEBI:] synonym: "CCCc1nc(c(C(O)=O)n1Cc2ccc(cc2)-c3ccccc3-c4nnn[nH]4)C(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/f/h26,31H" RELATED InChI [ChEBI:] xref: ChemIDplus:144689-24-7 "CAS Registry Number" xref: Beilstein:7502669 "Beilstein Registry Number" xref: DrugBank:DB00275 "DrugBank" is_a: CHEBI:48420 [Term] id: CHEBI:4814 name: eprosartan synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" RELATED [ChemIDplus:] synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" RELATED [Patent:] synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" RELATED [IUPHAR:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Eprosartan" EXACT [KEGG COMPOUND:] synonym: "eprosartan" RELATED INN [ChemIDplus:] synonym: "C23H24N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc3ccc(cc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+/f/h26,28H" RELATED InChI [ChEBI:] xref: ChemIDplus:133040-01-4 "CAS Registry Number" xref: KEGG COMPOUND:133040-01-4 "CAS Registry Number" xref: Beilstein:4338002 "Beilstein Registry Number" xref: KEGG COMPOUND:C07467 "KEGG COMPOUND" xref: KEGG DRUG:D04040 "KEGG DRUG" xref: DrugBank:DB00876 "DrugBank" xref: Patent:EP403159 "Patent" xref: Patent:US5185351 "Patent" is_a: CHEBI:35674 relationship: is_part_of CHEBI:48409 is_a: CHEBI:48420 [Term] id: CHEBI:5959 name: irbesartan synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" RELATED [IUPAC:] synonym: "Avapro" RELATED BRAND_NAME [KEGG DRUG:] synonym: "BMS 186295" RELATED [ChemIDplus:] synonym: "Irbesartan" EXACT [KEGG COMPOUND:] synonym: "irbesartan" RELATED INN [ChemIDplus:] synonym: "C25H28N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)-c4ccccc4-c5nnn[nH]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:138402-11-6 "CAS Registry Number" xref: KEGG COMPOUND:138402-11-6 "CAS Registry Number" xref: Beilstein:6620400 "Beilstein Registry Number" xref: KEGG COMPOUND:C07469 "KEGG COMPOUND" xref: KEGG DRUG:D00523 "KEGG DRUG" xref: DrugBank:DB01029 "DrugBank" xref: Patent:US5270317 "Patent" xref: Patent:WO91014679 "Patent" is_a: CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:6541 name: losartan synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol" RELATED [IUPAC:] synonym: "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole" RELATED [IUPHAR:] synonym: "Losartan" EXACT [KEGG COMPOUND:] synonym: "losartan" RELATED INN [ChemIDplus:] synonym: "C22H23ClN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)-c3ccccc3-c4nnn[nH]4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:114798-26-4 "CAS Registry Number" xref: KEGG COMPOUND:114798-26-4 "CAS Registry Number" xref: Beilstein:4770867 "Beilstein Registry Number" xref: KEGG COMPOUND:C07072 "KEGG COMPOUND" xref: DrugBank:DB00678 "DrugBank" xref: Patent:EP253310 "Patent" xref: Patent:US5138069 "Patent" is_a: CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:32041 name: pratosartan synonym: "2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one" RELATED [ChemIDplus:] synonym: "2-propyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "KD 3-671" RELATED [KEGG DRUG:] synonym: "pratosartan" RELATED INN [ChemIDplus:] synonym: "C25H26N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CCCc1nc2CCCCC(=O)c2n1Cc3ccc(cc3)-c4ccccc4-c5nnn[nH]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)/f/h27H" RELATED InChI [ChEBI:] xref: ChemIDplus:153804-05-8 "CAS Registry Number" xref: Beilstein:8171170 "Beilstein Registry Number" xref: KEGG DRUG:D01922 "KEGG DRUG" is_a: CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:9434 name: telmisartan synonym: "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid" RELATED [ChemIDplus:] synonym: "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid" RELATED [IUPHAR:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid" RELATED [IUPAC:] synonym: "BIBR 277" RELATED [DrugBank:] synonym: "Micardis" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Telmisartan" EXACT [KEGG COMPOUND:] synonym: "telmisartan" RELATED INN [ChemIDplus:] synonym: "C33H30N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)-c4ccccc4C(O)=O)-c5nc6ccccc6n5C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/f/h38H" RELATED InChI [ChEBI:] xref: ChemIDplus:144701-48-4 "CAS Registry Number" xref: KEGG COMPOUND:144701-48-4 "CAS Registry Number" xref: Beilstein:6624054 "Beilstein Registry Number" xref: KEGG COMPOUND:C07710 "KEGG COMPOUND" xref: KEGG DRUG:D00627 "KEGG DRUG" xref: DrugBank:DB00966 "DrugBank" xref: Patent:EP502314 "Patent" is_a: CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:9927 name: valsartan synonym: "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine" RELATED [IUPHAR:] synonym: "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine" RELATED [ChemIDplus:] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine" RELATED [IUPAC:] synonym: "Diovan" RELATED [KEGG DRUG:] synonym: "valsartan" RELATED INN [ChemIDplus:] synonym: "C24H29N5O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCCCC(=O)N(Cc1ccc(cc1)-c2ccccc2-c3nnn[nH]3)[C@@H](C(C)C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1/f/h25,31H" RELATED InChI [ChEBI:] xref: ChemIDplus:137862-53-4 "CAS Registry Number" xref: Beilstein:7754038 "Beilstein Registry Number" xref: KEGG DRUG:D00400 "KEGG DRUG" xref: DrugBank:DB00177 "DrugBank" xref: Patent:EP443983 "Patent" xref: Patent:US5399578 "Patent" is_a: CHEBI:35674 is_a: CHEBI:48420 [Term] id: CHEBI:43123 name: 4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine is_a: CHEBI:35689 is_a: CHEBI:26151 [Term] id: CHEBI:46337 name: (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-\{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino\}-1,3-thiazol-4(5H)-one is_a: CHEBI:38418 is_a: CHEBI:35689 is_a: CHEBI:37143 is_a: CHEBI:24129 [Term] id: CHEBI:44479 name: 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium is_a: CHEBI:38768 is_a: CHEBI:37947 is_a: CHEBI:35689 [Term] id: CHEBI:7586 name: nitro blue tetrazolium(2+) synonym: "3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]" EXACT IUPAC_NAME [IUPAC:] synonym: "C40H30N10O6" RELATED FORMULA [ChEBI:] synonym: "COc1cc(ccc1-[n+]2nc(nn2-c3ccc(cc3)N(=O)=O)-c4ccccc4)-c5ccc(c(OC)c5)-[n+]6nc(nn6-c7ccc(cc7)N(=O)=O)-c8ccccc8" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2" RELATED InChI [ChEBI:] xref: Beilstein:3901982 "Beilstein Registry Number" xref: Beilstein:4121666 "Beilstein Registry Number" is_a: CHEBI:35689 relationship: is_part_of CHEBI:9505 [Term] id: CHEBI:35727 name: triazoles synonym: "triazole compounds" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:6076 name: itraconazole synonym: "2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Itraconazole" EXACT [KEGG DRUG:] synonym: "Itrizole (TN)" RELATED [KEGG DRUG:] synonym: "Oriconazole" RELATED [ChemIDplus:] synonym: "Sporanox (TN)" RELATED [KEGG DRUG:] synonym: "C35H38Cl2N8O4" RELATED FORMULA [KEGG DRUG:] synonym: "CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:84625-61-6 "CAS Registry Number" xref: KEGG DRUG:84625-61-6 "CAS Registry Number" xref: KEGG DRUG:D00350 "KEGG DRUG" is_a: CHEBI:35718 is_a: CHEBI:35727 is_a: CHEBI:39430 is_a: CHEBI:46848 [Term] id: CHEBI:38967 name: 1-phenyl-1H-1,2,4-triazole synonym: "1-phenyl-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N3" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc(cc1)-n2cncn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:116495 "Beilstein Registry Number" xref: ChemIDplus:13423-60-4 "CAS Registry Number" is_a: CHEBI:35727 [Term] id: CHEBI:39950 name: 4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine) is_a: CHEBI:46815 is_a: CHEBI:35727 [Term] id: CHEBI:40275 name: (5-\{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl\}-2H-1,2,3-triazol-4-yl)methanol is_a: CHEBI:35727 is_a: CHEBI:38769 is_a: CHEBI:24828 is_a: CHEBI:26151 [Term] id: CHEBI:39842 name: N-\{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl\}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine is_a: CHEBI:37143 is_a: CHEBI:38765 is_a: CHEBI:35727 is_a: CHEBI:26151 [Term] id: CHEBI:47428 name: 5-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-1,2,4-triazole-3-sulfonamide is_a: CHEBI:26961 is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35727 is_a: CHEBI:35358 [Term] id: CHEBI:35790 name: oxazoles synonym: "oxazole" RELATED [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38104 is_a: CHEBI:38101 [Term] id: CHEBI:6402 name: leflunomide synonym: "5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide" RELATED [ChemIDplus:] synonym: "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide" RELATED [ChEBI:] synonym: "5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Arava (TN)" RELATED [KEGG DRUG:] synonym: "Leflunomide" EXACT [KEGG COMPOUND:] synonym: "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide" RELATED [ChemIDplus:] synonym: "C12H9F3N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:4323174 "Beilstein Registry Number" xref: ChemIDplus:75706-12-6 "CAS Registry Number" xref: KEGG COMPOUND:75706-12-6 "CAS Registry Number" xref: KEGG COMPOUND:C07905 "KEGG COMPOUND" xref: KEGG DRUG:D00749 "KEGG DRUG" is_a: CHEBI:35475 is_a: CHEBI:35610 is_a: CHEBI:35442 is_a: CHEBI:23924 is_a: CHEBI:35790 is_a: CHEBI:29347 is_a: CHEBI:37143 is_a: CHEBI:46813 [Term] id: CHEBI:46812 name: 1,3-oxazoles is_a: CHEBI:35790 [Term] id: CHEBI:38327 name: oxazolines is_a: CHEBI:46812 [Term] id: CHEBI:46813 name: 1,2-oxazoles synonym: "isoxazoles" RELATED [ChEBI:] is_a: CHEBI:35790 [Term] id: CHEBI:41679 name: N-[(3S,6R)-6-\{(S,E)-4-ethoxycarbonyl-1-[(S)-2-oxopyrrolidin-3-yl]but-3-en-2-ylcarbamoyl\}-2,9-dimethyl-4-oxodec-8-en-3-yl]-5-methylisoxazole-3-carboxamide is_a: CHEBI:38275 is_a: CHEBI:46813 [Term] id: CHEBI:46479 name: 3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl\}-5-trifluoromethyl-1,2,4-oxadiazole is_a: CHEBI:46809 is_a: CHEBI:46813 is_a: CHEBI:37143 [Term] id: CHEBI:41056 name: N-[(1R)-1-[(\{[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl\}sulfonyl)methyl]-2-oxo-2-(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)ethyl]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:46813 [Term] id: CHEBI:47486 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide is_a: CHEBI:48613 is_a: CHEBI:46921 is_a: CHEBI:36683 is_a: CHEBI:18379 is_a: CHEBI:26961 is_a: CHEBI:46813 [Term] id: CHEBI:47485 name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:26961 is_a: CHEBI:46813 is_a: CHEBI:36683 is_a: CHEBI:48613 [Term] id: CHEBI:35622 name: thiazolidines synonym: "thiazolidine" RELATED [ChEBI:] is_a: CHEBI:25556 is_a: CHEBI:26835 is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:40696 name: N-\{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl\}-1,3-thiazole-4-carboxamide is_a: CHEBI:38418 is_a: CHEBI:35622 is_a: CHEBI:29347 is_a: CHEBI:46770 [Term] id: CHEBI:48881 name: thiazolidinecarboxamides is_a: CHEBI:29347 is_a: CHEBI:35622 [Term] id: CHEBI:39517 name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 is_a: CHEBI:46940 is_a: CHEBI:24922 [Term] id: CHEBI:39326 name: hexythiazox synonym: "(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" RELATED [ChemIDplus:] synonym: "rel-(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide" RELATED [ChemIDplus:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] xref: ChemIDplus:78587-05-0 "CAS Registry Number" xref: Beilstein:8646715 "Beilstein Registry Number" is_a: CHEBI:39316 is_a: CHEBI:38657 is_a: CHEBI:48881 is_a: CHEBI:48891 [Term] id: CHEBI:39328 name: (S,S)-hexythiazox synonym: "(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H21ClN2O2S" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:9001643 "Beilstein Registry Number" is_a: CHEBI:39326 [Term] id: CHEBI:43527 name: (4R)-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:42770 name: (2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:43685 name: (4R)-3-[(1R,3S)-1-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:43556 name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is_a: CHEBI:48881 [Term] id: CHEBI:48891 name: thiazolidinones is_a: CHEBI:35622 [Term] id: CHEBI:41411 name: 4-\{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:24129 is_a: CHEBI:48891 [Term] id: CHEBI:41358 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:48891 [Term] id: CHEBI:41422 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}-2-(trifluoromethyl)benzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:37143 is_a: CHEBI:48891 [Term] id: CHEBI:9753 name: troglitazone synonym: "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione" RELATED [ChemIDplus:] synonym: "5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Rezulin (TN)" RELATED [KEGG DRUG:] synonym: "Romglizone" RELATED [ChemIDplus:] synonym: "Troglitazone" EXACT [KEGG DRUG:] synonym: "C24H27NO5S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc3ccc(CC4SC(=O)NC4=O)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:97322-87-7 "CAS Registry Number" xref: KEGG DRUG:97322-87-7 "CAS Registry Number" xref: KEGG DRUG:D00395 "KEGG DRUG" is_a: CHEBI:35526 is_a: CHEBI:22586 is_a: CHEBI:35620 is_a: CHEBI:35623 is_a: CHEBI:23230 is_a: CHEBI:48891 [Term] id: CHEBI:45302 name: (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is_a: CHEBI:48891 is_a: CHEBI:38771 [Term] id: CHEBI:41262 name: (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is_a: CHEBI:38298 is_a: CHEBI:37143 is_a: CHEBI:48891 [Term] id: CHEBI:42369 name: (5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl\}isothiazolidin-3-one 1,1-dioxide is_a: CHEBI:48891 is_a: CHEBI:22715 is_a: CHEBI:37947 [Term] id: CHEBI:42848 name: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one is_a: CHEBI:35716 is_a: CHEBI:48891 [Term] id: CHEBI:41388 name: 4-\{5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl\}benzenesulfonamide is_a: CHEBI:48891 is_a: CHEBI:35358 is_a: CHEBI:24129 [Term] id: CHEBI:41317 name: 4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl\}-N-methylbenzenesulfonamide is_a: CHEBI:24129 is_a: CHEBI:35358 is_a: CHEBI:48891 [Term] id: CHEBI:40232 name: N-\{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl\}benzenesulfonamide is_a: CHEBI:48891 is_a: CHEBI:35358 [Term] id: CHEBI:47137 name: N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:48891 is_a: CHEBI:26961 is_a: CHEBI:29347 [Term] id: CHEBI:47138 name: N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide is_a: CHEBI:37141 is_a: CHEBI:48891 is_a: CHEBI:35358 [Term] id: CHEBI:43626 name: latrunculin A is_a: CHEBI:46733 is_a: CHEBI:48891 [Term] id: CHEBI:8830 name: rhodanine is_a: CHEBI:48891 [Term] id: CHEBI:32101 name: risarestat is_a: CHEBI:48891 [Term] id: CHEBI:8228 name: pioglitazone synonym: "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" RELATED [ChemIDplus:] synonym: "5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Pioglitazone" EXACT [KEGG COMPOUND:] synonym: "pioglitazona" RELATED INN [ChemIDplus:] synonym: "pioglitazone" RELATED INN [ChemIDplus:] synonym: "pioglitazonum" RELATED INN [ChemIDplus:] synonym: "C19H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:111025-46-8 "CAS Registry Number" xref: KEGG COMPOUND:111025-46-8 "CAS Registry Number" xref: Beilstein:3595485 "Beilstein Registry Number" xref: KEGG COMPOUND:C07675 "KEGG COMPOUND" xref: Patent:EP193256 "Patent" xref: Patent:US4687777 "Patent" is_a: CHEBI:48891 [Term] id: CHEBI:7329 name: N-nitroso-1,3-thiazolidine is_a: CHEBI:35803 is_a: CHEBI:35622 [Term] id: CHEBI:26407 name: pyrans is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:38332 name: pyrancarbaldehydes is_a: CHEBI:26407 [Term] id: CHEBI:23763 name: pyrrolines synonym: "dihydropyrrole" RELATED [ChemIDplus:] synonym: "pyrroline" RELATED [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:28350-87-0 "CAS Registry Number" is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:20198 name: 3-pyrroline synonym: "2,5-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-dihydropyrrole" RELATED [NIST Chemistry WebBook:] synonym: "3-pyrroline" EXACT [ChemIDplus:] synonym: "Delta(3)-pyrroline" RELATED [NIST Chemistry WebBook:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1NCC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2" RELATED InChI [ChEBI:] xref: Beilstein:103173 "Beilstein Registry Number" xref: ChemIDplus:109-96-6 "CAS Registry Number" xref: NIST Chemistry WebBook:109-96-6 "CAS Registry Number" xref: Gmelin:25676 "Gmelin Registry Number" is_a: CHEBI:23763 [Term] id: CHEBI:19092 name: 1-pyrroline synonym: "1-pyrroline" EXACT [ChEBI:] synonym: "3,4-dihydro-2H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-pyrroline" RELATED [ChemIDplus:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1CC=NC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2" RELATED InChI [ChEBI:] xref: Beilstein:103165 "Beilstein Registry Number" xref: Gmelin:485825 "Gmelin Registry Number" xref: ChemIDplus:5724-81-2 "CAS Registry Number" xref: NIST Chemistry WebBook:5724-81-2 "CAS Registry Number" is_a: CHEBI:23763 relationship: is_conjugate_base_of CHEBI:36781 [Term] id: CHEBI:32986 name: 2-pyrroline synonym: "2,3-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(2)-pyrroline" RELATED [ChEBI:] synonym: "C4H7N" RELATED FORMULA [ChEBI:] synonym: "C1CC=CN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2" RELATED InChI [ChEBI:] xref: Beilstein:1633583 "Beilstein Registry Number" is_a: CHEBI:23763 [Term] id: CHEBI:36781 name: 1-pyrrolinium synonym: "3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8N" RELATED FORMULA [ChEBI:] synonym: "C1CC=[NH+]C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1/fC4H8N/h5H/q+1" RELATED InChI [ChEBI:] relationship: is_conjugate_acid_of CHEBI:19092 is_a: CHEBI:23763 [Term] id: CHEBI:27435 name: 1-methylpyrrolinium alt_id: CHEBI:647 alt_id: CHEBI:19069 synonym: "1-methyl-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-Delta(1)-pyrrolinium" RELATED [ChemIDplus:] synonym: "N-methylpyrrolinium" RELATED [ChemIDplus:] synonym: "1-Methylpyrrolinium" EXACT [KEGG COMPOUND:] synonym: "C5H10N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1634266 "Beilstein Registry Number" xref: KEGG COMPOUND:C06178 "KEGG COMPOUND" xref: ChemIDplus:16032-02-3 "CAS Registry Number" relationship: has_parent_hydride CHEBI:36781 [Term] id: CHEBI:18961 name: 1-(3-aminopropyl)pyrrolinium synonym: "1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15N2" RELATED FORMULA [ChEBI:] synonym: "NCCC[N+]1=CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:36781 [Term] id: CHEBI:37949 name: azacycloalkanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38081 name: dithioles is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:48860 name: 1,3-dithioles is_a: CHEBI:38081 [Term] id: CHEBI:48859 name: 1,2-dithioles is_a: CHEBI:38081 [Term] id: CHEBI:38099 name: thiadiazoles is_a: CHEBI:25693 [Term] id: CHEBI:40109 name: (R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:42400 name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide is_a: CHEBI:38099 is_a: CHEBI:37143 is_a: CHEBI:35358 [Term] id: CHEBI:44182 name: 2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:39704 name: 5-amino-1,3,4-thiadiazole-2-sulfonamide is_a: CHEBI:35358 is_a: CHEBI:38099 [Term] id: CHEBI:47065 name: 5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino\}-1,3,4-thiadiazole-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:38099 is_a: CHEBI:35358 [Term] id: CHEBI:38102 name: triazines is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:26588 name: 1,3,5-triazines synonym: "s-triazines" RELATED [ChEBI:] is_a: CHEBI:38102 [Term] id: CHEBI:38059 name: 1,3,5-triazine herbicide synonym: "s-triazine herbicides" RELATED [ChEBI:] synonym: "Triazinherbizid" RELATED [ChEBI:] synonym: "triazine herbicides" RELATED [ChEBI:] is_a: CHEBI:24527 is_a: CHEBI:26588 [Term] id: CHEBI:38061 name: methylthio-1,3,5-triazine herbicide synonym: "methylthio-s-triazine herbicides" RELATED [ChEBI:] synonym: "methylthiotriazine herbicide" RELATED [ChEBI:] synonym: "methylthiotriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 is_a: CHEBI:38174 relationship: has_functional_parent CHEBI:38928 [Term] id: CHEBI:44156 name: terbutryn alt_id: CHEBI:26867 alt_id: CHEBI:44152 synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" RELATED [UM-BBD:] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChEBI:] synonym: "2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine" RELATED [NIST Chemistry WebBook:] synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "Terbutryne" RELATED [ChemIDplus:] synonym: "terbutryn" EXACT [UM-BBD:] synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" RELATED [MSDchem:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H" RELATED InChI [ChEBI:] xref: Beilstein:611817 "Beilstein Registry Number" xref: ChemIDplus:886-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:886-50-0 "CAS Registry Number" xref: ChEBI:c0256 "UM-BBD compID" xref: MSDchem:MST "MSDchem" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:26276 name: prometryn synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "Prometryn" EXACT [UM-BBD:] synonym: "Prometryne" RELATED [ChemIDplus:] synonym: "C10H19N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] xref: Gmelin:1044597 "Gmelin Registry Number" xref: Beilstein:613575 "Beilstein Registry Number" xref: ChemIDplus:7287-19-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7287-19-6 "CAS Registry Number" xref: UM-BBD:c0255 "UM-BBD compID" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:22472 name: ametryn synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus:] synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD:] synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI:] synonym: "Ametrex" RELATED [ChemIDplus:] synonym: "Evik" RELATED [ChemIDplus:] synonym: "Gesapax" RELATED [ChemIDplus:] synonym: "ametryn" EXACT [UM-BBD:] synonym: "ametryne" RELATED [ChemIDplus:] synonym: "C9H17N5S" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NC(C)C)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H" RELATED InChI [ChEBI:] xref: Beilstein:613099 "Beilstein Registry Number" xref: ChemIDplus:834-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:834-12-8 "CAS Registry Number" xref: UM-BBD:c0260 "UM-BBD compID" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:34976 name: simetryn synonym: "2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2,4-bis(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChemIDplus:] synonym: "2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methylthio-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "Gy-Bon" RELATED [NIST Chemistry WebBook:] synonym: "Simetryn" EXACT [KEGG COMPOUND:] synonym: "C8H15N5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(NCC)nc(SC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1014-70-6 "CAS Registry Number" xref: KEGG COMPOUND:1014-70-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1014-70-6 "CAS Registry Number" xref: Beilstein:11728 "Beilstein Registry Number" xref: KEGG COMPOUND:C14457 "KEGG COMPOUND" is_a: CHEBI:38061 is_a: CHEBI:38170 [Term] id: CHEBI:38065 name: chloro-1,3,5-triazine herbicide synonym: "chloro-s-triazine herbicides" RELATED [ChEBI:] synonym: "chlorotriazine herbicide" RELATED [ChEBI:] synonym: "chlorotriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 relationship: has_functional_parent CHEBI:27726 [Term] id: CHEBI:38069 name: cyanazine alt_id: CHEBI:23421 alt_id: CHEBI:34658 synonym: "Bladex" RELATED [NIST Chemistry WebBook:] synonym: "Fortrol" RELATED [NIST Chemistry WebBook:] synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanazine" EXACT [KEGG COMPOUND:] synonym: "C9H13ClN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H" RELATED InChI [ChEBI:] xref: ChemIDplus:21725-46-2 "CAS Registry Number" xref: NIST Chemistry WebBook:21725-46-2 "CAS Registry Number" xref: Beilstein:615509 "Beilstein Registry Number" xref: UM-BBD:c0176 "UM-BBD compID" xref: KEGG COMPOUND:21725-46-2 "CAS Registry Number" xref: KEGG COMPOUND:C14299 "KEGG COMPOUND" is_a: CHEBI:38176 is_a: CHEBI:38168 is_a: CHEBI:38170 is_a: CHEBI:38065 [Term] id: CHEBI:30265 name: 2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/f/h13,17H" RELATED InChI [ChEBI:] xref: Beilstein:617495 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38069 is_a: CHEBI:38176 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:48790 name: (2R)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile alt_id: CHEBI:48789 alt_id: CHEBI:30266 synonym: "2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [MSDchem:] synonym: "(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "DG-420315" RELATED [PDB:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1/f/h13,17H" RELATED InChI [ChEBI:] xref: MSDchem:CET "MSDchem" is_a: CHEBI:30265 relationship: is_enantiomer_of CHEBI:48786 [Term] id: CHEBI:48786 name: (2S)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile alt_id: CHEBI:48785 alt_id: CHEBI:30267 synonym: "2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE" RELATED [MSDchem:] synonym: "(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "DG-420314" RELATED [PDB:] synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1/f/h13,17H" RELATED InChI [ChEBI:] xref: MSDchem:CEB "MSDchem" is_a: CHEBI:30265 relationship: is_enantiomer_of CHEBI:48790 [Term] id: CHEBI:15930 name: atrazine alt_id: CHEBI:22672 alt_id: CHEBI:49479 alt_id: CHEBI:2916 alt_id: CHEBI:13865 synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" RELATED [MSDchem:] synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" RELATED [IUBMB:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "Atrazine" EXACT [KEGG COMPOUND:] synonym: "atrazine" EXACT [IntEnz:] synonym: "C8H14ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:1912-24-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1912-24-9 "CAS Registry Number" xref: Beilstein:612020 "Beilstein Registry Number" xref: UM-BBD:c0002 "UM-BBD compID" xref: MSDchem:ATZ "MSDchem" xref: KEGG COMPOUND:1912-24-9 "CAS Registry Number" xref: KEGG COMPOUND:C06551 "KEGG COMPOUND" is_a: CHEBI:38065 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:38067 name: propazine alt_id: CHEBI:26297 alt_id: CHEBI:34937 synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "Prozinex" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Propazine" EXACT [KEGG COMPOUND:] synonym: "C9H16ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:139-40-2 "CAS Registry Number" xref: NIST Chemistry WebBook:139-40-2 "CAS Registry Number" xref: Beilstein:747081 "Beilstein Registry Number" xref: UM-BBD:c0253 "UM-BBD compID" xref: KEGG COMPOUND:139-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C14312 "KEGG COMPOUND" is_a: CHEBI:38168 is_a: CHEBI:38170 is_a: CHEBI:38065 [Term] id: CHEBI:27496 name: simazine alt_id: CHEBI:9146 alt_id: CHEBI:26679 synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "Gesatop" RELATED [ChemIDplus:] synonym: "Princep" RELATED [ChemIDplus:] synonym: "Simanex" RELATED [ChemIDplus:] synonym: "Simazine" EXACT [KEGG COMPOUND:] synonym: "C7H12ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(Cl)nc(NCC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] xref: Beilstein:10895 "Beilstein Registry Number" xref: ChemIDplus:122-34-9 "CAS Registry Number" xref: NIST Chemistry WebBook:122-34-9 "CAS Registry Number" xref: KEGG COMPOUND:122-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C11172 "KEGG COMPOUND" xref: UM-BBD:c0254 "UM-BBD compID" is_a: CHEBI:38065 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:38066 name: methoxy-1,3,5-triazine herbicide synonym: "methoxy-s-triazine herbicides" RELATED [ChEBI:] synonym: "methoxytriazine herbicide" RELATED [ChEBI:] synonym: "methoxytriazine herbicides" RELATED [ChEBI:] is_a: CHEBI:38059 is_a: CHEBI:38177 relationship: has_functional_parent CHEBI:38930 [Term] id: CHEBI:34934 name: prometon synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "4,6-bis(isopropylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST Chemistry WebBook:] synonym: "Gesafram" RELATED [NIST Chemistry WebBook:] synonym: "Pramitol" RELATED [NIST Chemistry WebBook:] synonym: "Prometon" EXACT [KEGG COMPOUND:] synonym: "methoxypropazine" RELATED [NIST Chemistry WebBook:] synonym: "prometone" RELATED [NIST Chemistry WebBook:] synonym: "C10H19N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1nc(NC(C)C)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H" RELATED InChI [ChEBI:] xref: Gmelin:1044586 "Gmelin Registry Number" xref: KEGG COMPOUND:1610-18-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1610-18-0 "CAS Registry Number" xref: Beilstein:613574 "Beilstein Registry Number" xref: KEGG COMPOUND:C14186 "KEGG COMPOUND" is_a: CHEBI:38066 is_a: CHEBI:38170 [Term] id: CHEBI:38072 name: methometon synonym: "6-methoxy-N,N'-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23N5O3" RELATED FORMULA [ChEBI:] synonym: "COCCCNc1nc(NCCCOC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1771-07-9 "CAS Registry Number" xref: Beilstein:619769 "Beilstein Registry Number" is_a: CHEBI:38066 is_a: CHEBI:38170 [Term] id: CHEBI:30264 name: simeton synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "4,6-bis(ethylamino)-2-methoxy-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "methoxy simazine" RELATED [ChemIDplus:] synonym: "simeton" EXACT [ChemIDplus:] synonym: "C8H15N5O" RELATED FORMULA [ChEBI:] synonym: "CCNc1nc(NCC)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H" RELATED InChI [ChEBI:] xref: Gmelin:1127121 "Gmelin Registry Number" xref: Beilstein:11608 "Beilstein Registry Number" xref: ChemIDplus:673-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:673-04-1 "CAS Registry Number" is_a: CHEBI:38066 [Term] id: CHEBI:38028 name: cyanuric acid alt_id: CHEBI:3983 alt_id: CHEBI:14042 synonym: "1,3,5-Triazin-2,4,6-triol" RELATED [ChEBI:] synonym: "1,3,5-triazine-2,4,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trihydroxy-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "s-2,4,6-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "s-triazine-2,4,6-triol" RELATED [NIST Chemistry WebBook:] synonym: "sym-triazinetriol" RELATED [NIST Chemistry WebBook:] synonym: "Cyanuric acid" EXACT [KEGG COMPOUND:] synonym: "Cyanursaeure" RELATED [ChEBI:] synonym: "Zyanursaeure" RELATED [ChEBI:] synonym: "tricyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxycyanidine" RELATED [NIST Chemistry WebBook:] synonym: "sym-triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "cyanuric acid" EXACT [IntEnz:] synonym: "triazine-2,4,6-triol" RELATED [UM-BBD:] synonym: "C3H3N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h7-9H" RELATED InChI [ChEBI:] xref: UM-BBD:c0163 "UM-BBD compID" xref: KEGG COMPOUND:108-80-5 "CAS Registry Number" xref: Gmelin:217836 "Gmelin Registry Number" xref: NIST Chemistry WebBook:504-19-8 "CAS Registry Number" xref: Beilstein:607755 "Beilstein Registry Number" xref: KEGG COMPOUND:C06554 "KEGG COMPOUND" is_a: CHEBI:26588 relationship: is_tautomer_of CHEBI:17696 [Term] id: CHEBI:38168 name: chloro-1,3,5-triazines is_a: CHEBI:26588 is_a: CHEBI:36683 [Term] id: CHEBI:38074 name: 2-chloro-1,3,5-triazine synonym: "2-chloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro-s-triazine" RELATED [ChEBI:] synonym: "C3H2ClN3" RELATED FORMULA [ChEBI:] synonym: "Clc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" RELATED InChI [ChEBI:] is_a: CHEBI:38168 [Term] id: CHEBI:27726 name: 6-chloro-1,3,5-triazine-2,4-diamine alt_id: CHEBI:4375 alt_id: CHEBI:23598 synonym: "2,4-diamino-6-chloro-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4-diamino-6-chloro-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2-chloro-4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4,6-diaminotriazine" RELATED [NIST Chemistry WebBook:] synonym: "6-chloro-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Deisopropyldeethylatrazine" RELATED [KEGG COMPOUND:] synonym: "C3H4ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:124340 "Beilstein Registry Number" xref: ChemIDplus:3397-62-4 "CAS Registry Number" xref: NIST Chemistry WebBook:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:3397-62-4 "CAS Registry Number" xref: KEGG COMPOUND:C06560 "KEGG COMPOUND" xref: UM-BBD:c0170 "UM-BBD compID" relationship: has_functional_parent CHEBI:38071 relationship: has_functional_parent CHEBI:38074 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:27399 name: deisopropylatrazine alt_id: CHEBI:23597 alt_id: CHEBI:4374 synonym: "2-amino-4-chloro-6-(ethylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "2-amino-4-chloro-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-amino-6-ethylamino-s-triazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-deisopropylatrazine" RELATED [ChemIDplus:] synonym: "amino-2-chloro-6-ethylamino-s-triazine" RELATED [UM-BBD:] synonym: "Deisopropylatrazine" EXACT [KEGG COMPOUND:] synonym: "C5H8ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1007-28-9 "CAS Registry Number" xref: Beilstein:8150 "Beilstein Registry Number" xref: UM-BBD:c0166 "UM-BBD compID" xref: KEGG COMPOUND:1007-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C06556 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27726 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:28212 name: deethylatrazine alt_id: CHEBI:23581 alt_id: CHEBI:4355 synonym: "2-amino-4-chloro-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "2-chloro-4-amino-6-(isopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "4-deethylatrazine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus:] synonym: "6-chloro-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-N-isopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC:] synonym: "Deethylatrazin" RELATED [ChemIDplus:] synonym: "desethyl atrazine" RELATED [ChemIDplus:] synonym: "Deethylatrazine" EXACT [KEGG COMPOUND:] synonym: "C6H10ClN5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)Nc1nc(N)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/f/h9H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:610488 "Beilstein Registry Number" xref: ChemIDplus:6190-65-4 "CAS Registry Number" xref: UM-BBD:c0169 "UM-BBD compID" xref: KEGG COMPOUND:6190-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C06559 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27726 is_a: CHEBI:38168 is_a: CHEBI:38170 [Term] id: CHEBI:1040 name: 6-chloro-1,3,5-triazine-2,4-diol synonym: "2-Chloro-4,6-dihydroxy-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "6-chloro-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H2ClN3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h8-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:69125-10-6 "CAS Registry Number" xref: KEGG COMPOUND:69125-10-6 "CAS Registry Number" xref: Beilstein:742989 "Beilstein Registry Number" xref: KEGG COMPOUND:C08736 "KEGG COMPOUND" is_a: CHEBI:38168 is_a: CHEBI:38173 [Term] id: CHEBI:27797 name: 4-amino-6-chloro-1,3,5-triazin-2-ol alt_id: CHEBI:19501 alt_id: CHEBI:1041 synonym: "4-amino-6-chloro-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Chloro-4-hydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C3H3ClN4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)nc(Cl)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h9H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:38862-29-2 "CAS Registry Number" xref: Beilstein:510163 "Beilstein Registry Number" xref: UM-BBD:c0173 "UM-BBD compID" xref: KEGG COMPOUND:38862-29-2 "CAS Registry Number" xref: KEGG COMPOUND:C08735 "KEGG COMPOUND" is_a: CHEBI:38168 is_a: CHEBI:38172 is_a: CHEBI:38169 [Term] id: CHEBI:38169 name: monoamino-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:27900 name: N-ethylammelide alt_id: CHEBI:911 alt_id: CHEBI:19352 synonym: "6-(ethylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "N-ethylammelide" EXACT [ChemIDplus:] synonym: "2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "C5H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6,10-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:2630-10-6 "CAS Registry Number" xref: Beilstein:514972 "Beilstein Registry Number" xref: KEGG COMPOUND:2630-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C06558 "KEGG COMPOUND" xref: UM-BBD:c0168 "UM-BBD compID" is_a: CHEBI:38173 is_a: CHEBI:38169 relationship: has_functional_parent CHEBI:28134 [Term] id: CHEBI:28134 name: ammelide alt_id: CHEBI:19353 alt_id: CHEBI:912 synonym: "6-amino-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxy-6-amino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Ammelide" EXACT [KEGG COMPOUND:] synonym: "C3H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(O)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h8-9H,4H2" RELATED InChI [ChEBI:] xref: Gmelin:164827 "Gmelin Registry Number" xref: Beilstein:607754 "Beilstein Registry Number" xref: ChemIDplus:645-93-2 "CAS Registry Number" xref: NIST Chemistry WebBook:645-93-2 "CAS Registry Number" xref: UM-BBD:c0172 "UM-BBD compID" xref: KEGG COMPOUND:645-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C08734 "KEGG COMPOUND" is_a: CHEBI:38173 is_a: CHEBI:38169 [Term] id: CHEBI:17247 name: N-isopropylammelide alt_id: CHEBI:21741 alt_id: CHEBI:7300 alt_id: CHEBI:12603 synonym: "6-(isopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "N-isopropylammelide" EXACT [ChEBI:] synonym: "N-Isopropylammelide" EXACT [KEGG COMPOUND:] synonym: "N-isopropylammelide" EXACT [IntEnz:] synonym: "C6H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)NC1=NC(O)=NC(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:] xref: Beilstein:515389 "Beilstein Registry Number" xref: ChEBI:c0162 "UM-BBD compID" xref: KEGG COMPOUND:35200-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C06553 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28134 [Term] id: CHEBI:21695 name: N-cyclopropylammelide synonym: "6-(cyclopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "N-cyclopropylammelide" EXACT [ChEBI:] synonym: "C6H8N4O2" RELATED FORMULA [ChEBI:] synonym: "OC1=NC(O)=NC(NC2CC2)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)" RELATED InChI [ChEBI:] xref: ChEBI:c0762 "UM-BBD compID" relationship: has_functional_parent CHEBI:28134 [Term] id: CHEBI:38170 name: diamino-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:28646 name: ammeline alt_id: CHEBI:1125 alt_id: CHEBI:19607 synonym: "4,6-diamino-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-4,6-diamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Ammeline" EXACT [KEGG COMPOUND:] synonym: "C3H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h9H,4-5H2" RELATED InChI [ChEBI:] xref: Gmelin:240503 "Gmelin Registry Number" xref: Beilstein:607753 "Beilstein Registry Number" xref: ChemIDplus:645-92-1 "CAS Registry Number" xref: KEGG COMPOUND:645-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C08733 "KEGG COMPOUND" xref: UM-BBD:c0171 "UM-BBD compID" is_a: CHEBI:38172 is_a: CHEBI:38170 [Term] id: CHEBI:18316 name: 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol alt_id: CHEBI:20297 alt_id: CHEBI:11942 alt_id: CHEBI:5800 synonym: "2-hydroxyatrazine" RELATED [ChemIDplus:] synonym: "4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(ethylamino)-6-(isopropylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "hydroxydechloroatrazine" RELATED [UM-BBD:] synonym: "4-(ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" RELATED [IntEnz:] synonym: "4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Hydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "C8H15N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(O)nc(NC(C)C)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:2163-68-0 "CAS Registry Number" xref: Beilstein:612018 "Beilstein Registry Number" xref: UM-BBD:c0161 "UM-BBD compID" xref: KEGG COMPOUND:2163-68-0 "CAS Registry Number" xref: KEGG COMPOUND:C06552 "KEGG COMPOUND" is_a: CHEBI:38170 is_a: CHEBI:38172 [Term] id: CHEBI:28363 name: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol alt_id: CHEBI:23599 alt_id: CHEBI:4376 synonym: "4-amino-6-(ethylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-6-(ethylamino)-s-triazin-2-ol" RELATED [ChemIDplus:] synonym: "Deisopropylhydroxyatrazine" RELATED [KEGG COMPOUND:] synonym: "C5H9N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCNc1nc(N)nc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/f/h7,11H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:514971 "Beilstein Registry Number" xref: ChemIDplus:7313-54-4 "CAS Registry Number" xref: UM-BBD:c0167 "UM-BBD compID" xref: KEGG COMPOUND:7313-54-4 "CAS Registry Number" xref: KEGG COMPOUND:C06557 "KEGG COMPOUND" is_a: CHEBI:38170 is_a: CHEBI:38172 [Term] id: CHEBI:38071 name: 1,3,5-triazine-2,4-diamine synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "2,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "4,6-diamino-s-triazine" RELATED [ChemIDplus:] synonym: "diamino-s-triazine" RELATED [ChemIDplus:] synonym: "formoguanamine" RELATED [ChemIDplus:] synonym: "guanamine" RELATED [ChemIDplus:] synonym: "C3H5N5" RELATED FORMULA [ChEBI:] synonym: "Nc1ncnc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/f/h4-5H2" RELATED InChI [ChEBI:] xref: Beilstein:113526 "Beilstein Registry Number" xref: ChemIDplus:504-08-5 "CAS Registry Number" is_a: CHEBI:38170 [Term] id: CHEBI:38171 name: nitro-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:18920 name: 1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine synonym: "1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5N5O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2" RELATED InChI [ChEBI:] xref: Beilstein:795549 "Beilstein Registry Number" xref: UM-BBD:c0793 "UM-BBD compID" is_a: CHEBI:38171 [Term] id: CHEBI:19074 name: 1-nitro-1,2-dihydro-1,3,5-triazine synonym: "1-nitro-1,2-dihydro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H4N4O2" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:8137433 "Beilstein Registry Number" xref: UM-BBD:c0794 "UM-BBD compID" is_a: CHEBI:38171 [Term] id: CHEBI:38172 name: monohydroxy-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:38173 name: dihydroxy-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:38175 name: triamino-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:27915 name: melamine alt_id: CHEBI:6724 alt_id: CHEBI:25178 synonym: "1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-Triamino-1,3,5-triazine" RELATED [KEGG COMPOUND:] synonym: "Melamine" EXACT [KEGG COMPOUND:] synonym: "1,3,5-triazine-2,4,6-triamine" RELATED [ChEBI:] synonym: "C3H6N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(N)=NC(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" RELATED InChI [ChEBI:] xref: Gmelin:101433 "Gmelin Registry Number" xref: ChemIDplus:108-78-1 "CAS Registry Number" xref: NIST Chemistry WebBook:108-78-1 "CAS Registry Number" xref: Beilstein:124341 "Beilstein Registry Number" xref: KEGG COMPOUND:108-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C08737 "KEGG COMPOUND" xref: ChEBI:c0258 "UM-BBD compID" is_a: CHEBI:38175 [Term] id: CHEBI:30260 name: cyromazine alt_id: CHEBI:23504 alt_id: CHEBI:34661 alt_id: CHEBI:21697 synonym: "2,4-diamino-6-(cyclopropylamino)-s-triazine" RELATED [ChemIDplus:] synonym: "N-cyclopropyl-1,3,5-triazine-2,4,6-triamine" RELATED [ChemIDplus:] synonym: "N-cyclopropylmelamine" RELATED [UM-BBD:] synonym: "Larvadex" RELATED [ChemIDplus:] synonym: "Trigard" RELATED [ChemIDplus:] synonym: "Vetrazin" RELATED [ChemIDplus:] synonym: "2-Cyclopropylamino-4,6-diamino-s-triazine" RELATED [KEGG COMPOUND:] synonym: "Cyclopropylmelamine" RELATED [KEGG COMPOUND:] synonym: "Cyromazine" EXACT [KEGG COMPOUND:] synonym: "N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc(N)nc(NC2CC2)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2" RELATED InChI [ChEBI:] xref: Beilstein:882879 "Beilstein Registry Number" xref: UM-BBD:c0257 "UM-BBD compID" xref: KEGG COMPOUND:66215-27-8 "CAS Registry Number" xref: KEGG COMPOUND:C14147 "KEGG COMPOUND" xref: ChemIDplus:66215-27-8 "CAS Registry Number" is_a: CHEBI:38060 is_a: CHEBI:38175 [Term] id: CHEBI:38174 name: methylthio-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:38062 name: 2-(methylthio)-1,3,5-triazine synonym: "2-(methylsulfanyl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3S" RELATED FORMULA [ChEBI:] synonym: "CSc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:113091 "Beilstein Registry Number" is_a: CHEBI:38174 [Term] id: CHEBI:38928 name: 6-(methylthio)-1,3,5-triazine-2,4-diamine synonym: "6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:] synonym: "C4H7N5S" RELATED FORMULA [ChEBI:] synonym: "CSc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5397-01-3 "CAS Registry Number" xref: Beilstein:6402 "Beilstein Registry Number" is_a: CHEBI:38174 relationship: has_functional_parent CHEBI:38062 [Term] id: CHEBI:38176 name: 1,3,5-triazinylamino nitriles is_a: CHEBI:26588 [Term] id: CHEBI:38177 name: methoxy-1,3,5-triazines is_a: CHEBI:26588 [Term] id: CHEBI:38929 name: 2-methoxy-1,3,5-triazine synonym: "2-methoxy-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ncncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:113090 "Beilstein Registry Number" is_a: CHEBI:38177 [Term] id: CHEBI:38930 name: 6-methoxy-1,3,5-triazine-2,4-diamine synonym: "2,4-diamino-6-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "4,6-diamino-2-methoxy-s-triazine" RELATED [ChemIDplus:] synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7N5O" RELATED FORMULA [ChEBI:] synonym: "COc1nc(N)nc(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:136629 "Beilstein Registry Number" xref: ChemIDplus:2827-45-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:38929 is_a: CHEBI:38177 [Term] id: CHEBI:27919 name: tretamine alt_id: CHEBI:27109 alt_id: CHEBI:9708 synonym: "2,4,6-tri(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tri(aziridin-1-yl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-tris(1-aziridinyl)-1,3,5-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tris(1-aziridinyl)-s-triazine" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-tris(aziridin-1-yl)-1,3,5-triazine" RELATED [ChEBI:] synonym: "tretamine" EXACT [ChemIDplus:] synonym: "TEM" RELATED [ChEBI:] synonym: "Triethylenemelamine" RELATED [KEGG COMPOUND:] synonym: "Trisaziridinyltriazine" RELATED [KEGG COMPOUND:] synonym: "C9H12N6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN1c2nc(nc(n2)N3CC3)N4CC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:242245 "Beilstein Registry Number" xref: ChemIDplus:51-18-3 "CAS Registry Number" xref: NIST Chemistry WebBook:51-18-3 "CAS Registry Number" xref: KEGG COMPOUND:51-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C07642 "KEGG COMPOUND" is_a: CHEBI:26588 is_a: CHEBI:22333 [Term] id: CHEBI:30262 name: 2,4,6-tris(hydroxyamino)-1,3,5-triazine synonym: "N,N',N''-trihydroxy-1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "ONc1nc(NO)nc(NO)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)/f/h7-9H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:23374-70-1 "CAS Registry Number" xref: Beilstein:651122 "Beilstein Registry Number" is_a: CHEBI:26588 [Term] id: CHEBI:39410 name: 1,2,4-triazines is_a: CHEBI:38102 [Term] id: CHEBI:38260 name: pyrrolidines alt_id: CHEBI:38191 alt_id: CHEBI:26922 is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:38275 name: pyrrolidinones is_a: CHEBI:38260 [Term] id: CHEBI:43533 name: 1,5,5-trimethylpyrrolidin-2-one alt_id: CHEBI:43530 alt_id: CHEBI:36593 synonym: "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" RELATED [MSDchem:] synonym: "1,5,5-trimethylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H13NO" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)CCC1(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: MSDchem:IP4 "MSDchem" xref: Beilstein:109346 "Beilstein Registry Number" is_a: CHEBI:46775 is_a: CHEBI:38275 [Term] id: CHEBI:38615 name: cyclopiazonic acids alt_id: CHEBI:23498 alt_id: CHEBI:23499 synonym: "Cyclopiazonsaeuren" RELATED [ChEBI:] synonym: "Zyklopiazonsaeuren" RELATED [ChEBI:] is_a: CHEBI:38275 is_a: CHEBI:24828 is_a: CHEBI:25442 [Term] id: CHEBI:22838 name: beta-cyclopiazonic acid synonym: "beta-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "beta-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 [Term] id: CHEBI:17233 name: (3Z,5S)-3-(1-hydroxyethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione alt_id: CHEBI:12393 alt_id: CHEBI:22837 synonym: "(3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-cyclopiazonic acid" RELATED [IntEnz:] synonym: "C20H22N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]3(Cc1c[nH]c2cccc(C\\C=C(/C)C)c12)NC(=O)\\C(=C(\\C)O)C3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: Beilstein:5356455 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:10365 is_a: CHEBI:22838 [Term] id: CHEBI:10365 name: (5S)-3-acetyl-4-hydroxy-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}-1,5-dihydro-2H-pyrrol-2-one synonym: "(5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3-acetyl-1,5-dihydro-4-hydroxy-5-((4-(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-2H-pyrrol-2-one" RELATED [ChemIDplus:] synonym: "beta-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "dehydrodisecocyclopiazonic acid" RELATED [ChemIDplus:] synonym: "C20H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]3(Cc1c[nH]c2cccc(C\\C=C(/C)C)c12)NC(=O)C(C(C)=O)=C3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:31008-70-5 "CAS Registry Number" xref: KEGG COMPOUND:C02899 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:17233 is_a: CHEBI:22838 [Term] id: CHEBI:12336 name: alpha-cyclopiazonic acid synonym: "alpha-Cyclopiazonsaeure" RELATED [ChEBI:] synonym: "alpha-Zyklopiazonsaeure" RELATED [ChEBI:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38615 [Term] id: CHEBI:17734 name: (6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione alt_id: CHEBI:22449 alt_id: CHEBI:10227 synonym: "(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-cyclopiazonic acid" RELATED [IntEnz:] synonym: "alpha-Cyclopiazonate" RELATED [KEGG COMPOUND:] synonym: "alpha-Cyclopiazonic acid" RELATED [KEGG COMPOUND:] synonym: "C20H20N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Cc3cccc4[nH]cc(c34)[C@]1([H])[C@]5([H])N(C(=O)\\C(=C(\\C)O)C5=O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6874884 "Beilstein Registry Number" xref: ChemIDplus:83136-88-3 "CAS Registry Number" xref: KEGG COMPOUND:C03032 "KEGG COMPOUND" is_a: CHEBI:12336 relationship: is_tautomer_of CHEBI:22450 [Term] id: CHEBI:22450 name: (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one synonym: "(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclopiazonic acid" RELATED [ChemIDplus:] synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Cc3cccc4[nH]cc(c34)[C@]1([H])[C@]5([H])N(C(=O)C(C(C)=O)=C5O)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18172-33-3 "CAS Registry Number" xref: Beilstein:707309 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:17734 is_a: CHEBI:12336 [Term] id: CHEBI:42229 name: (3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one synonym: "(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" EXACT [MSDchem:] synonym: "C8H16N2O2" RELATED FORMULA [MSDchem:] synonym: "CC(O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5?,6-,7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: MSDchem:ECQ "MSDchem" is_a: CHEBI:38275 [Term] id: CHEBI:43644 name: (3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one synonym: "(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE" EXACT [MSDchem:] synonym: "C8H14N2O2" RELATED FORMULA [MSDchem:] synonym: "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1/f/h10H" RELATED InChI [ChEBI:] is_a: CHEBI:38275 [Term] id: CHEBI:44618 name: (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one synonym: "C8H14N2O3" RELATED FORMULA [MSDchem:] synonym: "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1/f/h10H" RELATED InChI [ChEBI:] xref: MSDchem:OCQ "MSDchem" is_a: CHEBI:38275 [Term] id: CHEBI:40133 name: (4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one alt_id: CHEBI:40127 alt_id: CHEBI:40062 alt_id: CHEBI:45436 is_a: CHEBI:38275 [Term] id: CHEBI:45603 name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38275 is_a: CHEBI:35716 [Term] id: CHEBI:45115 name: 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)pyrrolidin-1-ylmethyl]benzamidine is_a: CHEBI:35359 is_a: CHEBI:37942 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:44835 name: 5-oxopyrrolidine-2-carbaldehyde alt_id: CHEBI:44834 alt_id: CHEBI:41497 is_a: CHEBI:38275 is_a: CHEBI:46779 [Term] id: CHEBI:46424 name: 5-\{[(2-amino-9H-purin-6-yl)oxy]methyl\}pyrrolidin-2-one is_a: CHEBI:20702 is_a: CHEBI:38275 [Term] id: CHEBI:44987 name: (2S)-N-((1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-\{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino\}propyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is_a: CHEBI:46733 is_a: CHEBI:38275 is_a: CHEBI:38295 is_a: CHEBI:29347 [Term] id: CHEBI:40318 name: N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl\}thieno[3,2-b]pyridine-2-sulfonamide is_a: CHEBI:37942 is_a: CHEBI:24922 is_a: CHEBI:38275 [Term] id: CHEBI:45087 name: N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is_a: CHEBI:37942 is_a: CHEBI:38275 is_a: CHEBI:46771 is_a: CHEBI:35358 [Term] id: CHEBI:47161 name: (1E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}prop-1-ene-1-sulfonamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:35358 [Term] id: CHEBI:47145 name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:46770 [Term] id: CHEBI:47150 name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:37141 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:47116 name: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:47165 name: (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide is_a: CHEBI:36683 is_a: CHEBI:46770 is_a: CHEBI:38275 [Term] id: CHEBI:47178 name: 2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethanesulfonamide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:47179 name: (E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethenesulfonamide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38785 is_a: CHEBI:38275 is_a: CHEBI:35358 [Term] id: CHEBI:47240 name: (4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone is_a: CHEBI:37143 is_a: CHEBI:37141 is_a: CHEBI:35624 is_a: CHEBI:38275 is_a: CHEBI:24922 [Term] id: CHEBI:47442 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-indole-2-sulfonamide is_a: CHEBI:38275 is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:35358 [Term] id: CHEBI:47438 name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:38836 is_a: CHEBI:35358 [Term] id: CHEBI:47441 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}naphthalene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:35358 is_a: CHEBI:25477 [Term] id: CHEBI:47439 name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38275 is_a: CHEBI:38785 is_a: CHEBI:38836 is_a: CHEBI:35358 [Term] id: CHEBI:26456 name: pyrrolidine alkaloids is_a: CHEBI:22315 is_a: CHEBI:38260 [Term] id: CHEBI:46750 name: hygrine alt_id: CHEBI:5820 alt_id: CHEBI:18717 synonym: "(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [NIST Chemistry WebBook:] synonym: "(R)-hygrine" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-Hygrine" RELATED [KEGG COMPOUND:] synonym: "Hygrine" EXACT [KEGG COMPOUND:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:80977 "Beilstein Registry Number" xref: KEGG COMPOUND:496-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C06179 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:92 is_a: CHEBI:46775 is_a: CHEBI:26456 [Term] id: CHEBI:27920 name: cuscohygrine alt_id: CHEBI:23415 alt_id: CHEBI:3963 synonym: "(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone" RELATED [ChemIDplus:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "meso-Cuscohygrine" RELATED [ChemIDplus:] synonym: "Cuscohygrine" EXACT [KEGG COMPOUND:] synonym: "Cuskhygrine" RELATED [KEGG COMPOUND:] synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(=O)C[C@H]2CCCN2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+" RELATED InChI [ChEBI:] xref: Beilstein:10142 "Beilstein Registry Number" xref: ChemIDplus:454-14-8 "CAS Registry Number" xref: NIST Chemistry WebBook:454-14-8 "CAS Registry Number" xref: KEGG COMPOUND:454-14-8 "CAS Registry Number" xref: KEGG COMPOUND:C06521 "KEGG COMPOUND" is_a: CHEBI:46775 is_a: CHEBI:26456 [Term] id: CHEBI:6980 name: monocrotaline synonym: "(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione" RELATED [ChemIDplus:] synonym: "(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Monocrotaline" EXACT [KEGG COMPOUND:] synonym: "Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate" RELATED [ChemIDplus:] synonym: "Testosterone oenanthate" RELATED [ChemIDplus:] synonym: "C16H23NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:315-22-0 "CAS Registry Number" xref: KEGG COMPOUND:315-22-0 "CAS Registry Number" xref: KEGG COMPOUND:C10350 "KEGG COMPOUND" is_a: CHEBI:26456 [Term] id: CHEBI:92 name: (-)-hygrine synonym: "(-)-Hygrine" EXACT [KEGG COMPOUND:] synonym: "(S)-hygrine" RELATED [ChEBI:] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]acetone" RELATED [ChEBI:] synonym: "1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC[C@H]1CC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:65941-22-2 "CAS Registry Number" xref: Beilstein:80978 "Beilstein Registry Number" xref: KEGG COMPOUND:C11359 "KEGG COMPOUND" is_a: CHEBI:26456 relationship: is_enantiomer_of CHEBI:46750 is_a: CHEBI:46775 [Term] id: CHEBI:45149 name: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone is_a: CHEBI:38260 is_a: CHEBI:46810 [Term] id: CHEBI:39623 name: N-benzyl-2-(2,6-dimethylphenoxy)-N-[((3R,4S)-4-\{[isobutyl(phenylsulfonyl)amino]methyl\}pyrrolidin-3-yl)methyl]acetamide is_a: CHEBI:38260 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:46767 name: pyrrolidinecarboxylic acids is_a: CHEBI:38260 [Term] id: CHEBI:46768 name: fluoropyrrolidines is_a: CHEBI:37143 is_a: CHEBI:38260 [Term] id: CHEBI:46769 name: aminopyrrolidines is_a: CHEBI:38260 [Term] id: CHEBI:39956 name: N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl\}-3-(trifluoromethyl)benzamide is_a: CHEBI:36820 is_a: CHEBI:38338 is_a: CHEBI:22702 is_a: CHEBI:37143 is_a: CHEBI:46769 is_a: CHEBI:46775 [Term] id: CHEBI:45984 name: 2''-(4-methoxyphenyl)-5-(3-aminopyrrolidin-1-yl)-2,5',2',5''-ter(benzimidazole) is_a: CHEBI:22715 is_a: CHEBI:46769 is_a: CHEBI:36820 [Term] id: CHEBI:46770 name: pyrrolidinecarboxamides is_a: CHEBI:38260 is_a: CHEBI:29347 [Term] id: CHEBI:40149 name: (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide synonym: "(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE" EXACT [MSDchem:] synonym: "C17H22N2O2" RELATED FORMULA [MSDchem:] synonym: "O=C1C[C@@H](CN1C2CCCCC2)C(=O)Nc3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: MSDchem:566 "MSDchem" is_a: CHEBI:46770 [Term] id: CHEBI:47073 name: (2R,4R)-N(1)-(4-chlorophenyl)-N(2)-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide is_a: CHEBI:46770 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:22888 [Term] id: CHEBI:36143 name: miboplatin synonym: "(SP-4-3)-[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']{1-[(2R)-pyrrolidin-2-yl-kappaN]methanamine-kappaN}platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "miboplatin" EXACT [ChemIDplus:] synonym: "C11H18N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]13OC(=O)C4(CCC4)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4.C5H12N2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-4-5-2-1-3-7-5;/h1-3H2,(H,7,8)(H,9,10);5,7H,1-4,6H2;/q;;+2/p-2/t;5-;/m.1./s1/fC6H6O4.C5H12N2.Pt/q-2;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:103775-75-3 "CAS Registry Number" xref: Gmelin:488680 "Gmelin Registry Number" is_a: CHEBI:35610 is_a: CHEBI:33862 is_a: CHEBI:38260 [Term] id: CHEBI:46772 name: pyrrolidine N-oxides is_a: CHEBI:38260 is_a: CHEBI:35580 [Term] id: CHEBI:46773 name: hydroxypyrrolidines is_a: CHEBI:38260 [Term] id: CHEBI:46776 name: dihydroxypyrrolidines is_a: CHEBI:46773 [Term] id: CHEBI:42697 name: (2R,3R,4S)-2-(\{[(1S)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol synonym: "(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [MSDchem:] synonym: "C13H20N2O3" RELATED FORMULA [MSDchem:] synonym: "OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:GB2 "MSDchem" is_a: CHEBI:46776 [Term] id: CHEBI:42787 name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol synonym: "(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" RELATED [MSDchem:] synonym: "C13H20N2O3" RELATED FORMULA [MSDchem:] synonym: "OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:GB1 "MSDchem" is_a: CHEBI:46776 [Term] id: CHEBI:44118 name: (3S,4R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:43317 name: 1,4-dideoxy-1,4-iminoribitol is_a: CHEBI:46776 [Term] id: CHEBI:4289 name: 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine is_a: CHEBI:46776 [Term] id: CHEBI:43362 name: immucillin H synonym: "(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol" RELATED [MSDchem:] synonym: "1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL" RELATED [MSDchem:] synonym: "7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Fodosine" RELATED [ChemIDplus:] synonym: "Forodesine" RELATED [ChemIDplus:] synonym: "Immucillin-H" RELATED [ChemIDplus:] synonym: "C11H14N4O4" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:209799-67-7 "CAS Registry Number" xref: Beilstein:8574770 "Beilstein Registry Number" xref: MSDchem:IMH "MSDchem" is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:43467 name: immucillin G synonym: "(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol" RELATED [IUPAC:] synonym: "1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL" RELATED [MSDchem:] synonym: "2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H15N5O4" RELATED FORMULA [MSDchem:] synonym: "NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1/f/h16H,12H2" RELATED InChI [ChEBI:] xref: Beilstein:8581250 "Beilstein Registry Number" xref: MSDchem:IMG "MSDchem" is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:42683 name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)-5-methylpyrrolidine-3,4-diol synonym: "[H]OC([H])([H])[C@]([H])(N([H])C([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])c2c([H])c([H])c([H])c([H])c2[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46776 [Term] id: CHEBI:46134 name: (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:44290 name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium is_a: CHEBI:38670 is_a: CHEBI:46776 [Term] id: CHEBI:45008 name: (2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol synonym: "Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:46776 [Term] id: CHEBI:42033 name: 2,5-dideoxy-2,5-imino-D-glucitol is_a: CHEBI:46776 [Term] id: CHEBI:44059 name: N-\{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl\}-4-(dimethylamino)benzamide is_a: CHEBI:22702 is_a: CHEBI:46776 [Term] id: CHEBI:46777 name: monohydroxypyrrolidines is_a: CHEBI:46773 [Term] id: CHEBI:39663 name: (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:45867 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46775 is_a: CHEBI:46777 [Term] id: CHEBI:46194 name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(cyclohexylthio)methyl]pyrrolidin-3-ol is_a: CHEBI:38670 is_a: CHEBI:46775 is_a: CHEBI:46777 [Term] id: CHEBI:40148 name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-(2'-\{[(3R)-3-hydroxypyrrolidin-1-yl]methyl\}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one is_a: CHEBI:46699 is_a: CHEBI:46700 is_a: CHEBI:37143 is_a: CHEBI:46777 [Term] id: CHEBI:41950 name: 3-hydroxy-4-hydroxymethyl-1-(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)pyrrolidinium is_a: CHEBI:38670 is_a: CHEBI:46777 is_a: CHEBI:46775 [Term] id: CHEBI:46775 name: N-alkylpyrrolidines is_a: CHEBI:38260 [Term] id: CHEBI:41593 name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol synonym: "(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL" EXACT [MSDchem:] synonym: "C28H31NO4" RELATED FORMULA [MSDchem:] synonym: "C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:CM4 "MSDchem" is_a: CHEBI:23229 is_a: CHEBI:46775 [Term] id: CHEBI:33534 name: N,N'-(9-\{[4-(dimethylamino)phenyl]amino\}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) synonym: "9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine" RELATED [ChEBI:] synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H43N7O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/f/h36-38H" RELATED InChI [ChEBI:] xref: Beilstein:9603680 "Beilstein Registry Number" is_a: CHEBI:22213 relationship: is_part_of CHEBI:39440 is_a: CHEBI:46775 [Term] id: CHEBI:40608 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:40620 name: (2S,3R)-2-(4-\{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:40702 name: (2S,3R)-2-(4-\{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:45215 name: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide is_a: CHEBI:22213 is_a: CHEBI:46737 is_a: CHEBI:46775 [Term] id: CHEBI:41245 name: 1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl\}phenoxy)ethyl]pyrrolidine is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:41226 name: 3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:40713 name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol is_a: CHEBI:46671 is_a: CHEBI:46775 [Term] id: CHEBI:41172 name: \{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl\}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:39032 name: N-cyclohexylpyrrolidine synonym: "1-cyclohexylpyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N2CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2" RELATED InChI [ChEBI:] xref: Beilstein:104987 "Beilstein Registry Number" xref: ChemIDplus:7731-02-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7731-02-4 "CAS Registry Number" is_a: CHEBI:36820 is_a: CHEBI:46775 [Term] id: CHEBI:39030 name: perfluoro-N-cyclohexylpyrrolidine synonym: "2,2,3,3,4,4,5,5-octafluoro-1-(undecafluorocyclohexyl)pyrrolidine" EXACT IUPAC_NAME [IUPAC:] synonym: "F-N-cyclohexylpyrrolidine" RELATED [ChEBI:] synonym: "FCHP" RELATED [ChEBI:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29" RELATED InChI [ChEBI:] xref: Beilstein:3574673 "Beilstein Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39032 [Term] id: CHEBI:31762 name: lanperisone hydrochloride is_a: CHEBI:37143 is_a: CHEBI:46775 [Term] id: CHEBI:47283 name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is_a: CHEBI:37141 is_a: CHEBI:38836 is_a: CHEBI:46775 [Term] id: CHEBI:46778 name: pyrrolidinoquinazolines is_a: CHEBI:38260 is_a: CHEBI:38530 [Term] id: CHEBI:44804 name: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline is_a: CHEBI:38771 is_a: CHEBI:46778 [Term] id: CHEBI:44919 name: 6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline is_a: CHEBI:46778 [Term] id: CHEBI:46779 name: pyrrolidinecarbaldehydes is_a: CHEBI:38260 [Term] id: CHEBI:46782 name: pyrrolidinesulfonic acids is_a: CHEBI:38260 is_a: CHEBI:33551 [Term] id: CHEBI:46783 name: pyrrolidinecarbohydrazides is_a: CHEBI:35363 is_a: CHEBI:38260 [Term] id: CHEBI:46797 name: pyrrolidinecarbonitriles is_a: CHEBI:38260 is_a: CHEBI:18379 [Term] id: CHEBI:48293 name: epolamine synonym: "1-(2-hydroxyethyl)pyrrolidine" RELATED [ChemIDplus:] synonym: "1-pyrrolidineethanol" RELATED [ChemIDplus:] synonym: "2-(pyrrolidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-pyrrolidinoethanol" RELATED [ChemIDplus:] synonym: "N-beta-hydroxyethylpyrrolidine" RELATED [NIST Chemistry WebBook:] synonym: "HEP" RELATED [NIST Chemistry WebBook:] synonym: "pyrrolidinoethanol" RELATED [NIST Chemistry WebBook:] synonym: "C6H13NO" RELATED FORMULA [ChEBI:] synonym: "OCCN1CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:102976 "Beilstein Registry Number" xref: ChemIDplus:2955-88-6 "CAS Registry Number" is_a: CHEBI:38260 relationship: is_conjugate_base_of CHEBI:48312 [Term] id: CHEBI:48312 name: 1-(2-hydroxyethyl)pyrrolidinium synonym: "1-(2-hydroxyethyl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1/fC6H14NO/h7H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:363196 "Gmelin Registry Number" is_a: CHEBI:38260 relationship: is_conjugate_acid_of CHEBI:48293 relationship: is_part_of CHEBI:48296 [Term] id: CHEBI:47334 name: 5-chloro-6-\{[(2Z)-2-iminopyrrolidin-1-yl]methyl\}uracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38260 is_a: CHEBI:36683 [Term] id: CHEBI:47349 name: N-(\{(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl\}methyl)isoquinoline-5-sulfonamide is_a: CHEBI:36683 is_a: CHEBI:38260 is_a: CHEBI:24922 [Term] id: CHEBI:26151 name: piperidines is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:26147 name: piperidine alkaloids is_a: CHEBI:26151 is_a: CHEBI:22315 [Term] id: CHEBI:28322 name: (+)-coniine alt_id: CHEBI:3860 alt_id: CHEBI:23373 synonym: "(2S)-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-beta-Propylpiperidine" RELATED [ChemIDplus:] synonym: "(S)-(+)-Coniine" RELATED [ChemIDplus:] synonym: "Cicutine" RELATED [ChemIDplus:] synonym: "(+)-Coniine" EXACT [KEGG COMPOUND:] synonym: "Coniine" RELATED [KEGG COMPOUND:] synonym: "C8H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:79906 "Beilstein Registry Number" xref: KEGG COMPOUND:458-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C06523 "KEGG COMPOUND" is_a: CHEBI:26147 [Term] id: CHEBI:32 name: (+)-N-methylconiine synonym: "(+)-N-Methylconiine" EXACT [KEGG COMPOUND:] synonym: "(2S)-1-methyl-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylconiine" RELATED [ChemIDplus:] synonym: "C9H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC[C@H]1CCCCN1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:35305-13-6 "CAS Registry Number" xref: KEGG COMPOUND:35305-13-6 "CAS Registry Number" xref: Beilstein:79936 "Beilstein Registry Number" xref: KEGG COMPOUND:C10159 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:28322 [Term] id: CHEBI:8217 name: pinidine synonym: "(-)-Pinidine" RELATED [KEGG COMPOUND:] synonym: "(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Pinidine" EXACT [KEGG COMPOUND:] synonym: "Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-" RELATED [KEGG COMPOUND:] synonym: "C9H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C\\[C@H]1CCC[C@@H](C)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2065 "Beilstein Registry Number" xref: ChemIDplus:501-02-0 "CAS Registry Number" xref: KEGG COMPOUND:501-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C10165 "KEGG COMPOUND" is_a: CHEBI:26147 [Term] id: CHEBI:48723 name: lobeline alt_id: CHEBI:43901 alt_id: CHEBI:6509 is_a: CHEBI:26147 [Term] id: CHEBI:35553 name: perhexiline synonym: "2-(2,2-dicyclohexylethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Perhexilene" RELATED [NIST Chemistry WebBook:] synonym: "Perhexiline" EXACT [ChemIDplus:] synonym: "C19H35N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2" RELATED InChI [ChEBI:] xref: Beilstein:4979856 "Beilstein Registry Number" xref: ChemIDplus:6621-47-2 "CAS Registry Number" xref: NIST Chemistry WebBook:6621-47-2 "CAS Registry Number" is_a: CHEBI:26151 is_a: CHEBI:35554 [Term] id: CHEBI:37560 name: benproperine is_a: CHEBI:26151 [Term] id: CHEBI:38897 name: N-cyclohexylpiperidine synonym: "1-Piperidinocyclohexane" RELATED [NIST Chemistry WebBook:] synonym: "1-cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "1-cyclohexylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexylpiperidine" RELATED [ChemIDplus:] synonym: "C11H21N" RELATED FORMULA [ChemIDplus:] synonym: "C1CCC(CC1)N2CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2" RELATED InChI [ChEBI:] xref: Beilstein:105594 "Beilstein Registry Number" xref: ChemIDplus:3319-01-5 "CAS Registry Number" xref: NIST Chemistry WebBook:3319-01-5 "CAS Registry Number" is_a: CHEBI:26151 [Term] id: CHEBI:38865 name: perfluoro-N-(4-methylcyclohexyl)piperidine synonym: "1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoropiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "FMCP" RELATED [ChEBI:] synonym: "MCPPF" RELATED [ChemIDplus:] synonym: "Methylcyclohexyl piperidine perfluoride" RELATED [ChemIDplus:] synonym: "C12F23N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35" RELATED InChI [ChEBI:] xref: Beilstein:3578928 "Beilstein Registry Number" xref: ChemIDplus:86630-50-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:38897 is_a: CHEBI:38849 [Term] id: CHEBI:39017 name: N-ethylpiperidine synonym: "1-ethylpiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Aethylpiperidin" RELATED [ChEBI:] synonym: "C7H15N" RELATED FORMULA [ChemIDplus:] synonym: "CCN1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:102643 "Beilstein Registry Number" xref: ChemIDplus:766-09-6 "CAS Registry Number" is_a: CHEBI:26151 [Term] id: CHEBI:39016 name: perfluoro-N-ethylpiperidine synonym: "2,2,3,3,4,4,5,5,6,6-decafluoro-1-(pentafluoroethyl)piperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7F15N" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16" RELATED InChI [ChEBI:] xref: Beilstein:1598022 "Beilstein Registry Number" xref: ChemIDplus:564-11-4 "CAS Registry Number" is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:39017 [Term] id: CHEBI:31507 name: 2,2-diphenyl-4-piperidinomethyl-1,3-dioxolane methiodide is_a: CHEBI:39430 is_a: CHEBI:26151 [Term] id: CHEBI:4696 name: donepezil hydrochloride is_a: CHEBI:26151 relationship: has_parent_hydride CHEBI:37910 [Term] id: CHEBI:40156 name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is_a: CHEBI:24129 is_a: CHEBI:26151 is_a: CHEBI:29347 is_a: CHEBI:18379 [Term] id: CHEBI:9566 name: thioridazine synonym: "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine" RELATED [IUPHAR:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine" RELATED [ChemIDplus:] synonym: "Mallorol" RELATED BRAND_NAME [DrugBank:] synonym: "Malloryl" RELATED BRAND_NAME [IUPHAR:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril-S" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Mellerets" RELATED BRAND_NAME [IUPHAR:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazin" RELATED [DrugBank:] synonym: "thioridazine" RELATED INN [ChemIDplus:] synonym: "thioridazinum" RELATED INN [ChemIDplus:] synonym: "tioridazina" RELATED INN [ChemIDplus:] synonym: "C21H26N2S2" RELATED FORMULA [KEGG DRUG:] synonym: "CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:50-52-2 "CAS Registry Number" xref: Beilstein:94457 "Beilstein Registry Number" xref: KEGG DRUG:D00373 "KEGG DRUG" xref: DrugBank:DB00679 "DrugBank" is_a: CHEBI:48279 is_a: CHEBI:37955 is_a: CHEBI:37890 is_a: CHEBI:48561 is_a: CHEBI:35476 is_a: CHEBI:38093 is_a: CHEBI:26151 relationship: is_part_of CHEBI:48566 [Term] id: CHEBI:48576 name: bipiperidines is_a: CHEBI:36820 is_a: CHEBI:26151 [Term] id: CHEBI:47548 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+) alt_id: CHEBI:47390 alt_id: CHEBI:47547 is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:38261 [Term] id: CHEBI:47663 name: [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:48576 is_a: CHEBI:35733 [Term] id: CHEBI:47654 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:37143 is_a: CHEBI:48576 is_a: CHEBI:35733 is_a: CHEBI:48618 [Term] id: CHEBI:47655 name: [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) is_a: CHEBI:48618 is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:37143 [Term] id: CHEBI:47050 name: [(2S,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-(\{11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]undecyl\}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:48835 [Term] id: CHEBI:47644 name: [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-\{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]butoxy\}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium is_a: CHEBI:35733 is_a: CHEBI:48576 is_a: CHEBI:48835 [Term] id: CHEBI:49328 name: bipiperidine is_a: CHEBI:48576 [Term] id: CHEBI:40117 name: 1,4'-bipiperidine synonym: "1,4'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4'-bipiperidyl" RELATED [ChemIDplus:] synonym: "4-PIPERIDINO-PIPERIDINE" RELATED [MSDchem:] synonym: "4-piperidin-1-ylpiperidine" RELATED [ChEBI:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)C2CCNCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2" RELATED InChI [ChEBI:] xref: Beilstein:1098957 "Beilstein Registry Number" xref: Gmelin:1723446 "Gmelin Registry Number" xref: ChemIDplus:4897-50-1 "CAS Registry Number" xref: MSDchem:4PN "MSDchem" is_a: CHEBI:49328 [Term] id: CHEBI:49329 name: 1,1'-bipiperidine synonym: "1,1'-bipiperidine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H20N2" RELATED FORMULA [ChEBI:] synonym: "C1CCN(CC1)N2CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2" RELATED InChI [ChEBI:] xref: Beilstein:106728 "Beilstein Registry Number" xref: ChemIDplus:6130-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:6130-94-5 "CAS Registry Number" is_a: CHEBI:49328 [Term] id: CHEBI:48585 name: heteroarylpiperidines is_a: CHEBI:26151 [Term] id: CHEBI:48586 name: pyridazinylpiperidines is_a: CHEBI:48585 is_a: CHEBI:37921 [Term] id: CHEBI:43693 name: N-(4-\{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:38669 is_a: CHEBI:46921 is_a: CHEBI:46942 is_a: CHEBI:48585 [Term] id: CHEBI:43835 name: (3R,4R)-1-\{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl\}-4-(2,4,5-trifluorophenyl)piperidin-3-amine is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:48585 is_a: CHEBI:48588 [Term] id: CHEBI:7478 name: naratriptan synonym: "N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide" RELATED [ChemIDplus:] synonym: "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide" RELATED [IUPHAR:] synonym: "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "naratriptan" EXACT [IUPHAR:] synonym: "C17H25N3O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:121679-13-8 "CAS Registry Number" xref: KEGG COMPOUND:121679-13-8 "CAS Registry Number" xref: Beilstein:7656719 "Beilstein Registry Number" xref: KEGG COMPOUND:C07792 "KEGG COMPOUND" xref: DrugBank:DB00952 "DrugBank" is_a: CHEBI:35358 is_a: CHEBI:35941 is_a: CHEBI:27162 is_a: CHEBI:48585 [Term] id: CHEBI:40990 name: (5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:48585 [Term] id: CHEBI:31889 name: nadifloxacin synonym: "9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acuatim" RELATED [KEGG DRUG:] synonym: "NDFX" RELATED [KEGG DRUG:] synonym: "Nadifloxacin" EXACT [ChemIDplus:] synonym: "OPC-7251" RELATED [ChemIDplus:] synonym: "C19H21FN2O4" RELATED FORMULA [KEGG DRUG:] synonym: "CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] xref: ChemIDplus:124858-35-1 "CAS Registry Number" xref: Beilstein:4212500 "Beilstein Registry Number" xref: KEGG DRUG:D01147 "KEGG DRUG" is_a: CHEBI:36047 is_a: CHEBI:38921 is_a: CHEBI:48590 is_a: CHEBI:48585 [Term] id: CHEBI:37907 name: (R)-nadifloxacin synonym: "(5R)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:7084298 "Beilstein Registry Number" is_a: CHEBI:31889 relationship: is_enantiomer_of CHEBI:37908 [Term] id: CHEBI:37908 name: (S)-nadifloxacin synonym: "(5S)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid" RELATED [ChEBI:] synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:7084299 "Beilstein Registry Number" is_a: CHEBI:31889 relationship: is_enantiomer_of CHEBI:37907 [Term] id: CHEBI:47101 name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:48585 is_a: CHEBI:23765 [Term] id: CHEBI:48588 name: aminopiperidines is_a: CHEBI:26151 [Term] id: CHEBI:43844 name: (4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino\}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:35358 is_a: CHEBI:48588 [Term] id: CHEBI:47502 name: 4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino\}-N-ethylpiperidine-1-carboxamide is_a: CHEBI:36683 is_a: CHEBI:24828 is_a: CHEBI:38338 is_a: CHEBI:47857 is_a: CHEBI:48588 is_a: CHEBI:48592 [Term] id: CHEBI:42903 name: (4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one is_a: CHEBI:38298 is_a: CHEBI:37143 is_a: CHEBI:48588 is_a: CHEBI:48589 [Term] id: CHEBI:43785 name: 2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium is_a: CHEBI:48655 is_a: CHEBI:48588 is_a: CHEBI:22702 [Term] id: CHEBI:48589 name: piperidones is_a: CHEBI:26151 [Term] id: CHEBI:40995 name: 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol is_a: CHEBI:38340 is_a: CHEBI:37143 is_a: CHEBI:48589 [Term] id: CHEBI:43304 name: (3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one is_a: CHEBI:48590 is_a: CHEBI:48589 [Term] id: CHEBI:46576 name: (3S)-3-hydroxypiperidin-2-one is_a: CHEBI:48590 is_a: CHEBI:48589 [Term] id: CHEBI:48590 name: hydroxypiperidines is_a: CHEBI:26151 [Term] id: CHEBI:45456 name: 1-\{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl\}piperidin-4-ol is_a: CHEBI:38670 is_a: CHEBI:48590 [Term] id: CHEBI:43142 name: N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy\}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl\}benzamide is_a: CHEBI:38530 is_a: CHEBI:38338 is_a: CHEBI:22702 is_a: CHEBI:48590 [Term] id: CHEBI:43403 name: N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide is_a: CHEBI:48590 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:41997 name: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol is_a: CHEBI:48590 [Term] id: CHEBI:48617 name: 5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48590 [Term] id: CHEBI:44377 name: (2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:43963 name: (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:41938 name: (2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:44369 name: (2S,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol is_a: CHEBI:48617 [Term] id: CHEBI:42570 name: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:47703 name: 4-(4-chlorophenyl)-1-\{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl\}piperidin-4-ol is_a: CHEBI:48590 is_a: CHEBI:36683 is_a: CHEBI:37143 is_a: CHEBI:39192 [Term] id: CHEBI:43325 name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:46389 name: (3R,4r,5S)-piperidine-3,4,5-triol is_a: CHEBI:48590 [Term] id: CHEBI:46505 name: (3R,4R)-piperidine-3,4-diol is_a: CHEBI:48590 [Term] id: CHEBI:5613 name: haloperidol synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" RELATED [ChemIDplus:] synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" RELATED [IUPHAR:] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone" RELATED [NIST Chemistry WebBook:] synonym: "Haldol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "haloperidol" RELATED INN [KEGG DRUG:] synonym: "haloperidolum" RELATED INN [ChemIDplus:] synonym: "C21H23ClFNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" RELATED InChI [ChEBI:] xref: Beilstein:331267 "Beilstein Registry Number" xref: ChemIDplus:52-86-8 "CAS Registry Number" xref: KEGG COMPOUND:52-86-8 "CAS Registry Number" xref: NIST Chemistry WebBook:52-86-8 "CAS Registry Number" xref: KEGG COMPOUND:C01814 "KEGG COMPOUND" xref: KEGG DRUG:D00136 "KEGG DRUG" xref: DrugBank:DB00502 "DrugBank" is_a: CHEBI:48279 is_a: CHEBI:35476 is_a: CHEBI:48590 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:48592 name: piperidinecarboxamides is_a: CHEBI:26151 is_a: CHEBI:29347 [Term] id: CHEBI:3215 name: bupivacaine synonym: "1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Bupivacaine" EXACT [KEGG COMPOUND:] synonym: "DL-Bupivacaine" RELATED [ChemIDplus:] synonym: "Marcaine" RELATED [KEGG COMPOUND:] synonym: "dl-1-Butyl-2',6'-pipecoloxylidide" RELATED [ChemIDplus:] synonym: "C18H28N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1CCCNC1C(=O)NC2=C(C)C=CC=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28N2O/c1-4-5-10-15-11-7-12-19-17(15)18(21)20-16-13(2)8-6-9-14(16)3/h6,8-9,15,17,19H,4-5,7,10-12H2,1-3H3,(H,20,21)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2180-92-9 "CAS Registry Number" xref: KEGG COMPOUND:38396-39-3 "CAS Registry Number" xref: KEGG COMPOUND:C07529 "KEGG COMPOUND" is_a: CHEBI:48592 [Term] id: CHEBI:44871 name: (2S)-1-\{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl\}-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:38295 is_a: CHEBI:46733 is_a: CHEBI:48592 [Term] id: CHEBI:45056 name: (2S)-N-tert-butylpiperidine-2-carboxamide is_a: CHEBI:48592 [Term] id: CHEBI:48613 name: amidopiperidines is_a: CHEBI:26151 is_a: CHEBI:29347 [Term] id: CHEBI:47487 name: 1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide is_a: CHEBI:46921 is_a: CHEBI:48613 is_a: CHEBI:36683 [Term] id: CHEBI:43486 name: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide is_a: CHEBI:48613 is_a: CHEBI:46921 [Term] id: CHEBI:48620 name: sulfanylpiperidines is_a: CHEBI:26151 [Term] id: CHEBI:41186 name: (3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl\}-3-(naphthalen-2-ylmethoxy)piperidine is_a: CHEBI:25477 is_a: CHEBI:26151 [Term] id: CHEBI:39746 name: 2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium) is_a: CHEBI:48631 is_a: CHEBI:26151 [Term] id: CHEBI:45278 name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-\{[4-(2-methoxyphenyl)piperidin-1-yl]methyl\}isoquinoline is_a: CHEBI:24922 is_a: CHEBI:26151 [Term] id: CHEBI:39633 name: 1-(1-phenylcyclohexyl)piperidine is_a: CHEBI:26151 [Term] id: CHEBI:42208 name: (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one is_a: CHEBI:24789 is_a: CHEBI:26151 [Term] id: CHEBI:41803 name: 2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide is_a: CHEBI:26151 is_a: CHEBI:46869 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:39807 name: (2S)-2-ethylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:40008 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)-1H-indazole-6-carbonitrile is_a: CHEBI:38769 is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:18379 [Term] id: CHEBI:39923 name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)quinolin-2(1H)-one is_a: CHEBI:26151 is_a: CHEBI:24828 is_a: CHEBI:23765 [Term] id: CHEBI:43834 name: 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino\}-3-nitrophenyl)sulfonyl]benzamide is_a: CHEBI:26151 is_a: CHEBI:22702 is_a: CHEBI:35716 [Term] id: CHEBI:40086 name: 4-(4-fluorobenzyl)piperidine is_a: CHEBI:37143 is_a: CHEBI:26151 [Term] id: CHEBI:42396 name: 4-ethylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:43679 name: 4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine is_a: CHEBI:48684 is_a: CHEBI:26151 [Term] id: CHEBI:42045 name: (3R)-3-butylpiperidine is_a: CHEBI:26151 [Term] id: CHEBI:47444 name: 6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl\}-9H-purine is_a: CHEBI:26151 is_a: CHEBI:36683 is_a: CHEBI:26401 [Term] id: CHEBI:40350 name: 7-\{[2-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-9H-carbazol-9-yl]methyl\}naphthalene-2-carboximidamide is_a: CHEBI:35359 is_a: CHEBI:26151 is_a: CHEBI:48513 is_a: CHEBI:25477 [Term] id: CHEBI:40295 name: 3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:26151 is_a: CHEBI:22715 [Term] id: CHEBI:48724 name: piperidine N-oxides is_a: CHEBI:35580 is_a: CHEBI:26151 [Term] id: CHEBI:44598 name: 5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl\}amino)-5-oxopentanoic acid is_a: CHEBI:48724 is_a: CHEBI:35735 [Term] id: CHEBI:48737 name: N-oxyethylpiperidines is_a: CHEBI:26151 [Term] id: CHEBI:45320 name: (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:24922 is_a: CHEBI:48737 [Term] id: CHEBI:41501 name: (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is_a: CHEBI:38672 is_a: CHEBI:37143 is_a: CHEBI:48737 [Term] id: CHEBI:43435 name: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide is_a: CHEBI:24828 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:48737 [Term] id: CHEBI:45355 name: raloxiphene is_a: CHEBI:38836 is_a: CHEBI:48737 [Term] id: CHEBI:43863 name: N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide is_a: CHEBI:26151 is_a: CHEBI:22702 is_a: CHEBI:35358 is_a: CHEBI:35716 [Term] id: CHEBI:42907 name: N-[2-oxo-3-((E)-phenyl\{[4-(piperidin-1-ylmethyl)phenyl]imino\}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide is_a: CHEBI:24829 is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:48738 name: piperidinesulfonamides is_a: CHEBI:26151 is_a: CHEBI:35358 [Term] id: CHEBI:40984 name: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:48738 is_a: CHEBI:37143 [Term] id: CHEBI:41242 name: N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide is_a: CHEBI:37942 is_a: CHEBI:18379 is_a: CHEBI:26151 is_a: CHEBI:48739 [Term] id: CHEBI:43374 name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}glycine is_a: CHEBI:35358 is_a: CHEBI:26151 [Term] id: CHEBI:9240 name: spirolucidine synonym: "(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Spirolucidine" EXACT [KEGG COMPOUND:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]4(C2)N[C@H](CCC4=O)C[C@@]5([H])C[C@H](C)C[C@]6([H])N(CCC[C@]56[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5659906 "Beilstein Registry Number" xref: KEGG COMPOUND:89647-79-0 "CAS Registry Number" xref: KEGG COMPOUND:C09903 "KEGG COMPOUND" is_a: CHEBI:35624 is_a: CHEBI:47009 is_a: CHEBI:26151 [Term] id: CHEBI:49318 name: piperidine antibiotic is_a: CHEBI:25558 is_a: CHEBI:26151 [Term] id: CHEBI:50214 name: pizotifen maleate synonym: "OC(=O)\\C=C/C([O-])=O.C[NH+]1CCC(\\CC1)=C2\\c3ccccc3CCc4sccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/fC19H22NS.C4H3O4/h20H;5H/q+1;-1" RELATED InChI [ChEBI:] is_a: CHEBI:26151 [Term] id: CHEBI:50318 name: pizotifen(1+) synonym: "C[NH+]1CCC(\\CC1)=C2\\c3ccccc3CCc4sccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1/fC19H22NS/h20H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:50219 relationship: is_part_of CHEBI:50214 [Term] id: CHEBI:50212 name: pizotifen synonym: "CN1CCC(\\CC1)=C2\\c3ccccc3CCc4sccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:48279 is_a: CHEBI:48876 is_a: CHEBI:37956 relationship: is_part_of CHEBI:50318 relationship: is_part_of CHEBI:50213 [Term] id: CHEBI:50213 name: pizotifen malate is_a: CHEBI:37956 is_a: CHEBI:48876 is_a: CHEBI:48279 is_a: CHEBI:26151 [Term] id: CHEBI:38304 name: diazolidines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38261 name: imidazolidines is_a: CHEBI:38304 is_a: CHEBI:38101 [Term] id: CHEBI:27612 name: hydantoin alt_id: CHEBI:24625 alt_id: CHEBI:5773 synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST Chemistry WebBook:] synonym: "2,4-imidazolidinedione" RELATED [NIST Chemistry WebBook:] synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus:] synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolylurea" RELATED [KEGG COMPOUND:] synonym: "Hydantoin" EXACT [KEGG COMPOUND:] synonym: "C3H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CNC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)" RELATED InChI [ChEBI:] xref: Gmelin:101266 "Gmelin Registry Number" xref: Beilstein:110598 "Beilstein Registry Number" xref: ChemIDplus:461-72-3 "CAS Registry Number" xref: NIST Chemistry WebBook:461-72-3 "CAS Registry Number" xref: KEGG COMPOUND:461-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C05146 "KEGG COMPOUND" is_a: CHEBI:38261 [Term] id: CHEBI:16354 name: N-methylhydantoin alt_id: CHEBI:7318 alt_id: CHEBI:12521 alt_id: CHEBI:12520 alt_id: CHEBI:21769 synonym: "1-Methylhydantoin" RELATED [ChemIDplus:] synonym: "1-methylimidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylhydantoin" EXACT [IntEnz:] synonym: "N-methylimidazolidine-2,4-dione" RELATED [IntEnz:] synonym: "Dioxy-creatinine" RELATED [ChemIDplus:] synonym: "N-Methylhydantoin" EXACT [KEGG COMPOUND:] synonym: "N-Methylimidazolidine-2,4-dione" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)" RELATED InChI [ChEBI:] xref: ChemIDplus:616-04-6 "CAS Registry Number" xref: KEGG COMPOUND:C02565 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27612 [Term] id: CHEBI:24627 name: hydantoin-5-propionate relationship: has_functional_parent CHEBI:27612 relationship: is_conjugate_base_of CHEBI:28297 [Term] id: CHEBI:28297 name: hydantoin-5-propionic acid alt_id: CHEBI:5774 alt_id: CHEBI:24626 relationship: has_functional_parent CHEBI:27612 relationship: is_conjugate_acid_of CHEBI:24627 [Term] id: CHEBI:16342 name: L-5-carboxymethylhydantoin alt_id: CHEBI:21214 alt_id: CHEBI:6170 alt_id: CHEBI:13063 synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-5-Carboxymethylhydantoin" EXACT [KEGG COMPOUND:] synonym: "L-5-carboxymethylhydantoin" EXACT [IntEnz:] synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03703 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27612 [Term] id: CHEBI:15676 name: allantoin alt_id: CHEBI:2594 alt_id: CHEBI:13761 alt_id: CHEBI:22354 synonym: "N-(2,5-dioxoimidazolidin-4-yl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Ureidohydantoin" RELATED [KEGG COMPOUND:] synonym: "Allantoin" EXACT [KEGG COMPOUND:] synonym: "Glyoxyldiureide" RELATED [KEGG COMPOUND:] synonym: "allantoin" EXACT [IntEnz:] synonym: "(2,5-dioxo-4-imidazolidinyl)urea" RELATED [ChEBI:] synonym: "5-ureidohydantoin" RELATED [ChEBI:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:97-59-6 "CAS Registry Number" xref: KEGG COMPOUND:C01551 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27612 is_a: CHEBI:47857 [Term] id: CHEBI:15677 name: (R)-(-)-allantoin alt_id: CHEBI:10962 alt_id: CHEBI:298 alt_id: CHEBI:18640 synonym: "N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)(-)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(R)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02348 "KEGG COMPOUND" is_a: CHEBI:15676 [Term] id: CHEBI:15678 name: (S)-(+)-allantoin alt_id: CHEBI:18724 alt_id: CHEBI:366 alt_id: CHEBI:11024 synonym: "N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)(+)-allantoin" RELATED [ChEBI:] synonym: "(S)(+)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(S)-Allantoin" RELATED [KEGG COMPOUND:] synonym: "(S)-(+)-allantoin" EXACT [IntEnz:] synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)N[C@H]1NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02350 "KEGG COMPOUND" is_a: CHEBI:15676 [Term] id: CHEBI:19906 name: 3-(3,5-dichlorophenyl)imidazolidine-2,4-dione is_a: CHEBI:36683 is_a: CHEBI:38261 [Term] id: CHEBI:37001 name: imidazolidin-2-one synonym: "1,3-ethyleneurea" RELATED [ChemIDplus:] synonym: "2-imidazolidinone" RELATED [NIST Chemistry WebBook:] synonym: "2-imidazolidone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxoimidazolidine" RELATED [NIST Chemistry WebBook:] synonym: "2-oxomidazolidine" RELATED [ChemIDplus:] synonym: "N,N'-ethyleneurea" RELATED [NIST Chemistry WebBook:] synonym: "ethylene urea" RELATED [ChemIDplus:] synonym: "ethyleneurea" RELATED [ChemIDplus:] synonym: "imidazolid-2-one" RELATED [NIST Chemistry WebBook:] synonym: "imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "monoethyleneurea" RELATED [ChemIDplus:] synonym: "C3H6N2O" RELATED FORMULA [ChEBI:] synonym: "O=C1NCCN1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H" RELATED InChI [ChEBI:] xref: Gmelin:100867 "Gmelin Registry Number" xref: Beilstein:106252 "Beilstein Registry Number" xref: ChemIDplus:120-93-4 "CAS Registry Number" xref: NIST Chemistry WebBook:120-93-4 "CAS Registry Number" is_a: CHEBI:47857 is_a: CHEBI:38261 [Term] id: CHEBI:7591 name: nitrofurantoin is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:38261 [Term] id: CHEBI:6886 name: methylparabanic acid is_a: CHEBI:38261 [Term] id: CHEBI:48575 name: 6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:29347 is_a: CHEBI:37143 is_a: CHEBI:35624 is_a: CHEBI:37948 is_a: CHEBI:38261 is_a: CHEBI:23230 [Term] id: CHEBI:42619 name: (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:42421 name: (2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:42464 name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide is_a: CHEBI:48575 [Term] id: CHEBI:39854 name: 1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea is_a: CHEBI:38261 is_a: CHEBI:47857 [Term] id: CHEBI:45392 name: sorbinil is_a: CHEBI:23230 is_a: CHEBI:38261 is_a: CHEBI:37948 is_a: CHEBI:35624 is_a: CHEBI:37143 [Term] id: CHEBI:38312 name: pyrazolidines is_a: CHEBI:38304 [Term] id: CHEBI:9342 name: sulfinpyrazone synonym: "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine" RELATED [ChemIDplus:] synonym: "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione" RELATED [ChemIDplus:] synonym: "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione" RELATED [ChemIDplus:] synonym: "Anturane (TN)" RELATED [KEGG DRUG:] synonym: "Sulfinpyrazone" EXACT [KEGG COMPOUND:] synonym: "Sulfoxyphenylpyrazolidine" RELATED [KEGG COMPOUND:] synonym: "C23H20N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" RELATED InChI [ChEBI:] xref: ChemIDplus:57-96-5 "CAS Registry Number" xref: KEGG COMPOUND:57-96-5 "CAS Registry Number" xref: Beilstein:713597 "Beilstein Registry Number" xref: KEGG COMPOUND:C07317 "KEGG COMPOUND" xref: KEGG DRUG:D00449 "KEGG DRUG" is_a: CHEBI:35841 is_a: CHEBI:35813 is_a: CHEBI:38312 [Term] id: CHEBI:31749 name: kebuzone is_a: CHEBI:38312 [Term] id: CHEBI:48574 name: phenylbutazone alt_id: CHEBI:8091 alt_id: CHEBI:44635 is_a: CHEBI:38312 [Term] id: CHEBI:38313 name: diazines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:39447 name: pyrimidines alt_id: CHEBI:13681 alt_id: CHEBI:26448 is_a: CHEBI:38313 [Term] id: CHEBI:3223 name: buspirone synonym: "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione" RELATED [ChemIDplus:] synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Buspirone" EXACT [KEGG COMPOUND:] synonym: "C21H31N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2" RELATED InChI [ChEBI:] xref: ChemIDplus:36505-84-7 "CAS Registry Number" xref: KEGG COMPOUND:36505-84-7 "CAS Registry Number" xref: Beilstein:964904 "Beilstein Registry Number" xref: KEGG COMPOUND:C06861 "KEGG COMPOUND" is_a: CHEBI:35474 is_a: CHEBI:35624 is_a: CHEBI:39447 is_a: CHEBI:46848 is_a: CHEBI:46845 [Term] id: CHEBI:9142 name: silver(1+) sulfadiazinate synonym: "Flamazine" RELATED [ChemIDplus:] synonym: "Silvadene" RELATED [ChemIDplus:] synonym: "Silver sulfadiazine" RELATED [KEGG COMPOUND:] synonym: "Sulfadiazine silver salt" RELATED [KEGG COMPOUND:] synonym: "silver sulfadiazinate" RELATED [ChEBI:] synonym: "silver sulphadiazine" RELATED [ChemIDplus:] synonym: "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9AgN4O2S" RELATED FORMULA [ChEBI:] synonym: "C10H9N4O2S.Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C2=NC=CC=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:22199-08-2 "CAS Registry Number" xref: KEGG COMPOUND:22199-08-2 "CAS Registry Number" xref: Gmelin:288660 "Gmelin Registry Number" xref: Beilstein:924042 "Beilstein Registry Number" xref: KEGG COMPOUND:C07260 "KEGG COMPOUND" is_a: CHEBI:33968 is_a: CHEBI:38116 is_a: CHEBI:39447 [Term] id: CHEBI:32161 name: sulfadimethoxine synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" RELATED [ChemIDplus:] synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus:] synonym: "Abcid (TN)" RELATED [KEGG DRUG:] synonym: "Agribon (TN)" RELATED [KEGG DRUG:] synonym: "Sulfadimethoxine" EXACT [KEGG DRUG:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG DRUG:] synonym: "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:122-11-2 "CAS Registry Number" xref: KEGG DRUG:122-11-2 "CAS Registry Number" xref: Beilstein:306856 "Beilstein Registry Number" xref: Gmelin:677830 "Gmelin Registry Number" xref: KEGG DRUG:D01142 "KEGG DRUG" relationship: has_functional_parent CHEBI:45373 is_a: CHEBI:35441 is_a: CHEBI:39447 [Term] id: CHEBI:44090 name: 4-methyl-5-\{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl\}-1,3-thiazol-2-amine is_a: CHEBI:38785 is_a: CHEBI:38418 is_a: CHEBI:39447 [Term] id: CHEBI:48438 name: pyrimidinecarboxamides is_a: CHEBI:39447 is_a: CHEBI:29347 [Term] id: CHEBI:44912 name: N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide is_a: CHEBI:48438 [Term] id: CHEBI:44684 name: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide is_a: CHEBI:48438 is_a: CHEBI:37143 [Term] id: CHEBI:48443 name: pyrimidinium salts is_a: CHEBI:39447 [Term] id: CHEBI:46235 name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium is_a: CHEBI:48443 is_a: CHEBI:38338 [Term] id: CHEBI:48503 name: nitrosopyrimidines is_a: CHEBI:35800 is_a: CHEBI:39447 [Term] id: CHEBI:45702 name: 4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino\}benzamide is_a: CHEBI:48503 is_a: CHEBI:38338 is_a: CHEBI:22702 [Term] id: CHEBI:44442 name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine is_a: CHEBI:48503 is_a: CHEBI:38338 [Term] id: CHEBI:48507 name: nitropyrimidines is_a: CHEBI:39447 is_a: CHEBI:35716 [Term] id: CHEBI:46302 name: 5-amino-6-nitropyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 is_a: CHEBI:48507 [Term] id: CHEBI:48535 name: aryloxypyrimidines is_a: CHEBI:39447 [Term] id: CHEBI:48536 name: amidopyrimidines is_a: CHEBI:39447 [Term] id: CHEBI:38339 name: formamidopyrimidines is_a: CHEBI:29347 is_a: CHEBI:48536 [Term] id: CHEBI:28643 name: 2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine alt_id: CHEBI:940 alt_id: CHEBI:19388 is_a: CHEBI:38338 is_a: CHEBI:38339 is_a: CHEBI:38340 [Term] id: CHEBI:27983 name: 4,6-diamino-5-formamidopyrimidine alt_id: CHEBI:20278 alt_id: CHEBI:1754 is_a: CHEBI:38338 is_a: CHEBI:38339 [Term] id: CHEBI:29145 name: 2,6-diamino-5-formamido-4-hydroxypyrimidine synonym: "2,6-Diamino-4-hydroxy-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "2,6-Diamino-4-oxo-5-formamidopyrimidine" RELATED [ChemIDplus:] synonym: "N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H7N5O2" RELATED FORMULA [ChemIDplus:] synonym: "[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:133310-38-0 "CAS Registry Number" is_a: CHEBI:38338 is_a: CHEBI:38339 is_a: CHEBI:38340 [Term] id: CHEBI:32643 name: 5-acetamido-6-formamido-3-methyluracil synonym: "5-Acetylamino-6-formylamino-3-methyluracil" RELATED [ChemIDplus:] synonym: "N-(5-formamido-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "AFMU" RELATED [ChemIDplus:] synonym: "C8H10N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CN1C(=O)NC(NC(C)=O)=C(NC=O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N4O4/c1-4(14)10-6-5(9-3-13)7(15)12(2)8(16)11-6/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)" RELATED InChI [ChEBI:] xref: ChemIDplus:85438-96-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38339 [Term] id: CHEBI:41545 name: N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide is_a: CHEBI:38418 is_a: CHEBI:48536 is_a: CHEBI:35359 [Term] id: CHEBI:43192 name: N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide is_a: CHEBI:46908 is_a: CHEBI:48536 is_a: CHEBI:29347 [Term] id: CHEBI:48546 name: pyrimidinethiones is_a: CHEBI:39447 [Term] id: CHEBI:43993 name: [(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone is_a: CHEBI:47956 is_a: CHEBI:48546 [Term] id: CHEBI:9329 name: sulfadoxine synonym: "4-Sulfanilamido-5,6-dimethoxypyrimidine" RELATED [ChemIDplus:] synonym: "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulfadoxine" EXACT [KEGG COMPOUND:] synonym: "Sulforthomidine" RELATED [ChemIDplus:] synonym: "Sulphadoxine" RELATED [ChemIDplus:] synonym: "Sulphormethoxine" RELATED [ChemIDplus:] synonym: "sulfadoxina" RELATED INN [ChemIDplus:] synonym: "sulfadoxine" RELATED INN [KEGG DRUG:] synonym: "sulfadoxinum" RELATED INN [ChemIDplus:] synonym: "C12H14N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" RELATED InChI [ChEBI:] xref: ChemIDplus:2447-57-6 "CAS Registry Number" xref: KEGG COMPOUND:2447-57-6 "CAS Registry Number" xref: Beilstein:625453 "Beilstein Registry Number" xref: KEGG COMPOUND:C07630 "KEGG COMPOUND" xref: KEGG DRUG:D00580 "KEGG DRUG" xref: DrugBank:DB01299 "DrugBank" is_a: CHEBI:36047 is_a: CHEBI:38068 is_a: CHEBI:35358 is_a: CHEBI:39447 [Term] id: CHEBI:26432 name: pyrimidine nucleobases synonym: "pyrimidine bases" RELATED [ChEBI:] synonym: "pyrimidine nucleobase" RELATED [ChEBI:] is_a: CHEBI:39447 is_a: CHEBI:18282 [Term] id: CHEBI:16040 name: cytosine alt_id: CHEBI:14066 alt_id: CHEBI:23531 alt_id: CHEBI:4072 synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyt" RELATED [CBN:] synonym: "Cytosin" RELATED [ChEBI:] synonym: "Zytosin" RELATED [ChEBI:] synonym: "cytosine" EXACT [IntEnz:] synonym: "C" RELATED [ChEBI:] synonym: "Cytosine" EXACT [KEGG COMPOUND:] synonym: "C4H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(=O)NC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h6H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:2637 "Beilstein Registry Number" xref: ChemIDplus:71-30-7 "CAS Registry Number" xref: NIST Chemistry WebBook:71-30-7 "CAS Registry Number" xref: Gmelin:82472 "Gmelin Registry Number" xref: KEGG COMPOUND:71-30-7 "CAS Registry Number" xref: KEGG COMPOUND:C00380 "KEGG COMPOUND" is_a: CHEBI:26432 is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:5100 name: flucytosine synonym: "4-amino-5-fluoropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5-FC" RELATED [KEGG DRUG:] synonym: "5-Fluorocystosine" RELATED [ChemIDplus:] synonym: "5-Fluorocytosine" RELATED [ChemIDplus:] synonym: "Ancobon (TN)" RELATED [KEGG DRUG:] synonym: "Flucytosine" EXACT [KEGG DRUG:] synonym: "C4H4FN3O" RELATED FORMULA [KEGG DRUG:] synonym: "NC1=NC(=O)NC=C1F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h7H,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2022-85-7 "CAS Registry Number" xref: KEGG DRUG:2022-85-7 "CAS Registry Number" xref: KEGG DRUG:D00323 "KEGG DRUG" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:35718 is_a: CHEBI:37143 [Term] id: CHEBI:27551 name: 5-methylcytosine alt_id: CHEBI:2094 alt_id: CHEBI:20608 relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:21839 name: N(4)-methylcytosine relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:29127 name: cytosine glycol synonym: "4-amino-5,6-dihydroxy-5,6-dihydropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "cytosine glycol" EXACT [ChemIDplus:] synonym: "C4H7N3O3" RELATED FORMULA [ChemIDplus:] synonym: "NC1=NC(=O)NC(O)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:13484-98-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:16040 is_a: CHEBI:38340 [Term] id: CHEBI:39624 name: 1-methylcytosine relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:43697 name: 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine relationship: has_functional_parent CHEBI:16040 [Term] id: CHEBI:30758 name: cytosin-1-yl group synonym: "4-amino-2-oxopyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16040 [Term] id: CHEBI:17821 name: thymine alt_id: CHEBI:27004 alt_id: CHEBI:15247 alt_id: CHEBI:9580 alt_id: CHEBI:46017 synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC:] synonym: "5-methyluracil" RELATED [NIST Chemistry WebBook:] synonym: "Thy" RELATED [CBN:] synonym: "Thymin" RELATED [ChemIDplus:] synonym: "thymine" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED [ChEBI:] synonym: "Thymine" EXACT [KEGG COMPOUND:] synonym: "THYMINE" EXACT [MSDchem:] synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] xref: Gmelin:278790 "Gmelin Registry Number" xref: Beilstein:607626 "Beilstein Registry Number" xref: ChemIDplus:65-71-4 "CAS Registry Number" xref: NIST Chemistry WebBook:65-71-4 "CAS Registry Number" xref: KEGG COMPOUND:65-71-4 "CAS Registry Number" xref: KEGG COMPOUND:C00178 "KEGG COMPOUND" xref: MSDchem:TDR "MSDchem" is_a: CHEBI:26432 is_a: CHEBI:38337 [Term] id: CHEBI:27468 name: 5,6-dihydrothymine alt_id: CHEBI:1998 alt_id: CHEBI:20510 synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-Dihydro-5-methyluracil" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydrothymine" EXACT [KEGG COMPOUND:] synonym: "Dihydrothymine" RELATED [KEGG COMPOUND:] synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:696-04-8 "CAS Registry Number" xref: KEGG COMPOUND:696-04-8 "CAS Registry Number" xref: KEGG COMPOUND:C00906 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:29128 name: thymine glycol synonym: "5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "thymine glycol" EXACT [ChemIDplus:] synonym: "C5H8N2O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1(O)C(O)NC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:2943-56-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:17821 is_a: CHEBI:38340 [Term] id: CHEBI:45586 name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:43060 name: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:46026 name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:43299 name: 6-(3-hydroxypropyl)thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:41485 name: 6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:45366 name: 6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl\}thymine relationship: has_functional_parent CHEBI:17821 [Term] id: CHEBI:30757 name: thymin-1-yl group synonym: "5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H5N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17821 [Term] id: CHEBI:17568 name: uracil alt_id: CHEBI:15288 alt_id: CHEBI:9882 alt_id: CHEBI:46375 alt_id: CHEBI:27210 synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "Ura" RELATED [CBN:] synonym: "Urazil" RELATED [ChEBI:] synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Uracil" EXACT [KEGG COMPOUND:] synonym: "URACIL" EXACT [MSDchem:] synonym: "2,4-dioxopyrimidine" RELATED [ChEBI:] synonym: "U" RELATED [ChEBI:] synonym: "C4H4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC=CC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] xref: Gmelin:2896 "Gmelin Registry Number" xref: Beilstein:606623 "Beilstein Registry Number" xref: ChemIDplus:66-22-8 "CAS Registry Number" xref: NIST Chemistry WebBook:66-22-8 "CAS Registry Number" xref: KEGG COMPOUND:66-22-8 "CAS Registry Number" xref: KEGG COMPOUND:C00106 "KEGG COMPOUND" xref: MSDchem:URA "MSDchem" is_a: CHEBI:26432 is_a: CHEBI:38337 relationship: is_tautomer_of CHEBI:43254 [Term] id: CHEBI:46345 name: 5-fluorouracil alt_id: CHEBI:46343 alt_id: CHEBI:2054 synonym: "5-FU" RELATED [KEGG COMPOUND:] synonym: "5-Fluoropyrimidine-2,4-dione" RELATED [ChemIDplus:] synonym: "5-Fluorouracil" EXACT [KEGG COMPOUND:] synonym: "5-fluoropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-fluorouracil" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluorouracil" RELATED [KEGG COMPOUND:] synonym: "C4H3FN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:127172 "Beilstein Registry Number" xref: ChemIDplus:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:51-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C07649 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:35610 is_a: CHEBI:35705 is_a: CHEBI:35221 is_a: CHEBI:37143 [Term] id: CHEBI:22532 name: aminouracils relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38338 [Term] id: CHEBI:9884 name: 5-[bis(2-chloroethyl)amino]uracil synonym: "5-(di-2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "5-N,N-bis(2-chloroethyl)aminouracil" RELATED [ChemIDplus:] synonym: "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione" RELATED [NIST Chemistry WebBook:] synonym: "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[bis(2-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:] synonym: "5-[di(beta-chloroethyl)amino]uracil" RELATED [NIST Chemistry WebBook:] synonym: "5-aminouracil mustard" RELATED [ChemIDplus:] synonym: "Uracil mustard" RELATED [KEGG COMPOUND:] synonym: "aminouracil mustard" RELATED [ChemIDplus:] synonym: "uracil nitrogen mustard" RELATED [ChemIDplus:] synonym: "C8H11Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)C1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)/f/h11-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:66-75-1 "CAS Registry Number" xref: KEGG COMPOUND:66-75-1 "CAS Registry Number" xref: NIST Chemistry WebBook:66-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C11686 "KEGG COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:22532 [Term] id: CHEBI:46348 name: 5-aminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:22532 [Term] id: CHEBI:16964 name: 5-hydroxymethyluracil alt_id: CHEBI:20591 alt_id: CHEBI:2079 alt_id: CHEBI:12139 alt_id: CHEBI:43267 synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" RELATED [ChemIDplus:] synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(hydroxymethyl)uracil" RELATED [ChemIDplus:] synonym: "5-HYDROXYMETHYL URACIL" RELATED [MSDchem:] synonym: "5-Hydroxymethyluracil" EXACT [KEGG COMPOUND:] synonym: "5-hydroxymethyluracil" EXACT [IntEnz:] synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCC1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)/f/h6-7H" RELATED InChI [ChEBI:] xref: Beilstein:125482 "Beilstein Registry Number" xref: ChemIDplus:4433-40-3 "CAS Registry Number" xref: KEGG COMPOUND:4433-40-3 "CAS Registry Number" xref: KEGG COMPOUND:C03088 "KEGG COMPOUND" xref: MSDchem:HMU "MSDchem" relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:15901 name: 5,6-dihydrouracil alt_id: CHEBI:1999 alt_id: CHEBI:12078 alt_id: CHEBI:42107 alt_id: CHEBI:20511 alt_id: CHEBI:921 alt_id: CHEBI:19360 synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" RELATED [KEGG COMPOUND:] synonym: "5,6-Dihydrouracil" EXACT [KEGG COMPOUND:] synonym: "Dihydrouracil" RELATED [KEGG COMPOUND:] synonym: "Dihydrouracile" RELATED [KEGG COMPOUND:] synonym: "Hydrouracil" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydrouracil" EXACT [IntEnz:] synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" RELATED [MSDchem:] synonym: "2,4(1H,3H)-pyrimidinedione, dihydro-" RELATED [ChEBI:] synonym: "5,6-dihydro-2,4-dihydroxypyrimidine" RELATED [ChEBI:] synonym: "2,4-Dioxotetrahydropyrimidine" RELATED [KEGG COMPOUND:] synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCNC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H" RELATED InChI [ChEBI:] xref: Beilstein:112496 "Beilstein Registry Number" xref: Beilstein:1851498 "Beilstein Registry Number" xref: KEGG COMPOUND:504-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C00429 "KEGG COMPOUND" xref: MSDchem:DUC "MSDchem" xref: ChemIDplus:504-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C03919 "KEGG COMPOUND" xref: NIST Chemistry WebBook:504-07-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:34454 name: 5-diazouracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:39444 [Term] id: CHEBI:29115 name: 5-hydroxyuracil synonym: "5-hydroxypyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydropyrimidine-2,4,5(3H)-trione" RELATED [ChemIDplus:] synonym: "Isobarbituric acid" RELATED [ChemIDplus:] synonym: "C4H4N2O3" RELATED FORMULA [ChemIDplus:] synonym: "OC1=CNC(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)" RELATED InChI [ChEBI:] xref: ChemIDplus:496-76-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:38340 [Term] id: CHEBI:8502 name: 6-propyl-2-thiouracil synonym: "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone" RELATED [NIST Chemistry WebBook:] synonym: "4-propyl-2-thiouracil" RELATED [ChemIDplus:] synonym: "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-propyl-2-thiouracil" EXACT [ChemIDplus:] synonym: "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" RELATED [IUPAC:] synonym: "Propylthiouracil" RELATED [KEGG COMPOUND:] synonym: "Tegretol" RELATED [NIST Chemistry WebBook:] synonym: "C7H10N2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC1=CC(=O)NC(=S)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)" RELATED InChI [ChEBI:] xref: Beilstein:130039 "Beilstein Registry Number" xref: Gmelin:1998546 "Gmelin Registry Number" xref: ChemIDplus:51-52-5 "CAS Registry Number" xref: KEGG COMPOUND:51-52-5 "CAS Registry Number" xref: NIST Chemistry WebBook:51-52-5 "CAS Registry Number" xref: KEGG COMPOUND:C07569 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:43636 name: 5-iodouracil relationship: has_functional_parent CHEBI:17568 is_a: CHEBI:37142 [Term] id: CHEBI:39579 name: 5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:40929 name: 5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38340 relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:41037 name: 5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:42702 name: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:45910 name: 6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:44143 name: 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:40152 name: 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylsulfanyl)uracil relationship: has_functional_parent CHEBI:17568 [Term] id: CHEBI:30759 name: uracil-1-yl group synonym: "2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3N2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17568 [Term] id: CHEBI:42248 name: (\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy\}methyl)phosphonic acid relationship: has_functional_parent CHEBI:17568 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:48118 name: isocytosine is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:26432 [Term] id: CHEBI:48119 name: isocytidines relationship: has_functional_parent CHEBI:48118 [Term] id: CHEBI:9328 name: sulfadiazine synonym: "2-sulfanilamidopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "2-sulfanilylaminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "4-amino-N-(pyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-N-2-pyrimidinylbenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-pyrimidinylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "N(1)-2-pyrimidylsulfanilamide" RELATED [NIST Chemistry WebBook:] synonym: "Sulfadiazine" EXACT [KEGG COMPOUND:] synonym: "sulfapyrimidine" RELATED [ChemIDplus:] synonym: "sulphadiazine" RELATED [NIST Chemistry WebBook:] synonym: "C10H10N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/f/h14H" RELATED InChI [ChEBI:] xref: Gmelin:219136 "Gmelin Registry Number" xref: Beilstein:235192 "Beilstein Registry Number" xref: ChemIDplus:68-35-9 "CAS Registry Number" xref: KEGG COMPOUND:68-35-9 "CAS Registry Number" xref: NIST Chemistry WebBook:68-35-9 "CAS Registry Number" xref: KEGG COMPOUND:C07658 "KEGG COMPOUND" is_a: CHEBI:39447 relationship: is_conjugate_acid_of CHEBI:33127 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:38337 name: pyrimidones is_a: CHEBI:39447 [Term] id: CHEBI:38546 name: 2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol synonym: "2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H13N3O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)c1nc(C)c(C)c(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:40778-16-3 "CAS Registry Number" xref: Beilstein:778702 "Beilstein Registry Number" is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:38844 name: 2-diethylamino-6-methylpyrimidin-4(1H)-one synonym: "2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one" RELATED [ChemIDplus:] synonym: "2-(diethylamino)-6-methylpyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H15N3O" RELATED FORMULA [ChemIDplus:] synonym: "CCN(CC)C1=NC(=O)C=C(C)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:42487-72-9 "CAS Registry Number" xref: Beilstein:642602 "Beilstein Registry Number" is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:8412 name: primidone is_a: CHEBI:38337 [Term] id: CHEBI:40189 name: 2-[5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl]-N-\{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl\}acetamide is_a: CHEBI:38338 is_a: CHEBI:38337 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:46810 [Term] id: CHEBI:40082 name: 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2H,3H)-trione is_a: CHEBI:46848 is_a: CHEBI:38337 [Term] id: CHEBI:41074 name: (4S)-4-\{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino\}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is_a: CHEBI:38337 is_a: CHEBI:38338 is_a: CHEBI:26961 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:29347 [Term] id: CHEBI:42694 name: (4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:37143 is_a: CHEBI:38337 is_a: CHEBI:38340 [Term] id: CHEBI:43439 name: (5S)-5,6-dihydro-5-iodopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:37142 is_a: CHEBI:38337 [Term] id: CHEBI:42523 name: (5S,6R)-5-fluoro-5,6-dihydro-6-hydroxypyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 is_a: CHEBI:37143 is_a: CHEBI:38340 [Term] id: CHEBI:39594 name: 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38337 [Term] id: CHEBI:45898 name: 2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide is_a: CHEBI:37143 is_a: CHEBI:38337 is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:43254 name: (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one is_a: CHEBI:38337 relationship: is_tautomer_of CHEBI:17568 [Term] id: CHEBI:46252 name: 5,6-diaminopyrimidine-2,4(1H,3H)-dione is_a: CHEBI:38338 is_a: CHEBI:38337 [Term] id: CHEBI:41732 name: 6-aminopyrimidin-2(1H)-one is_a: CHEBI:38337 is_a: CHEBI:38338 [Term] id: CHEBI:40456 name: (2S)-N-[(1S,3S,4S)-1-benzyl-4-\{[(2,6-dimethylphenoxy)acetyl]amino\}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide is_a: CHEBI:38337 is_a: CHEBI:29347 [Term] id: CHEBI:38338 name: aminopyrimidines is_a: CHEBI:39447 [Term] id: CHEBI:27443 name: 4-amino-1,2-dihydropyrimidine alt_id: CHEBI:23620 alt_id: CHEBI:4408 is_a: CHEBI:38338 [Term] id: CHEBI:28308 name: 2-dimethylamino-5,6-dimethylpyrimidin-4-ol alt_id: CHEBI:1092 alt_id: CHEBI:19572 is_a: CHEBI:38340 is_a: CHEBI:38338 [Term] id: CHEBI:16892 name: 4-amino-5-hydroxymethyl-2-methylpyrimidine alt_id: CHEBI:1781 alt_id: CHEBI:11957 alt_id: CHEBI:20312 synonym: "(4-amino-2-methylpyrimidin-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Amino-2-methyl-5-pyrimidinemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Amino-5-hydroxymethyl-2-methylpyrimidine" EXACT [KEGG COMPOUND:] synonym: "Toxopyrimidine" RELATED [KEGG COMPOUND:] synonym: "4-amino-2-methyl-5-hydroxymethylpyrimidine" RELATED [ChEBI:] synonym: "4-amino-2-methyl-5-pyrimidinemethanol" RELATED [ChEBI:] synonym: "C6H9N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NC=C(CO)C(N)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:73-67-6 "CAS Registry Number" xref: KEGG COMPOUND:C01279 "KEGG COMPOUND" is_a: CHEBI:38338 [Term] id: CHEBI:26948 name: thiamines is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:18385 name: thiamine(1+) alt_id: CHEBI:26941 alt_id: CHEBI:15227 alt_id: CHEBI:9530 alt_id: CHEBI:46393 synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamine(1+) ion" RELATED [ChEBI:] synonym: "thiaminium" RELATED [ChEBI:] synonym: "thiamine" RELATED [IntEnz:] synonym: "Aneurin" RELATED [KEGG COMPOUND:] synonym: "Antiberiberi factor" RELATED [KEGG COMPOUND:] synonym: "Thiamin" RELATED [KEGG COMPOUND:] synonym: "Thiamine" RELATED [KEGG COMPOUND:] synonym: "Vitamin B1" RELATED [KEGG COMPOUND:] synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [MSDchem:] synonym: "C12H17N4OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2" RELATED InChI [ChEBI:] xref: Gmelin:334462 "Gmelin Registry Number" xref: Beilstein:3595616 "Beilstein Registry Number" xref: KEGG COMPOUND:C00378 "KEGG COMPOUND" xref: MSDchem:VIB "MSDchem" relationship: is_part_of CHEBI:33283 relationship: is_conjugate_base_of CHEBI:49107 is_a: CHEBI:27314 is_a: CHEBI:26948 [Term] id: CHEBI:18306 name: thiamine(1+) carboxylic acid alt_id: CHEBI:9531 alt_id: CHEBI:25749 alt_id: CHEBI:26942 alt_id: CHEBI:15228 synonym: "3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid" RELATED [ChEBI:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamin acetic acid" RELATED [KEGG COMPOUND:] synonym: "Thiamine acetic acid" RELATED [KEGG COMPOUND:] synonym: "thiamine acetic acid" RELATED [IntEnz:] synonym: "C12H15N4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1/fC12H15N4O2S/h17H,13H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3693053 "Beilstein Registry Number" xref: KEGG COMPOUND:C02892 "KEGG COMPOUND" is_a: CHEBI:26948 [Term] id: CHEBI:33283 name: thiamine(1+) chloride synonym: "3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride" RELATED [ChemIDplus:] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiamin" RELATED [ChemIDplus:] synonym: "thiamine" RELATED INN [ChemIDplus:] synonym: "thiamine monochloride" RELATED [ChemIDplus:] synonym: "thiaminum" RELATED INN [ChemIDplus:] synonym: "tiamina" RELATED INN [ChemIDplus:] synonym: "vitamin B1" RELATED [ChemIDplus:] synonym: "C12H17ClN4OS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/fC12H17N4OS.Cl/h13H2;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:318226 "Gmelin Registry Number" xref: Beilstein:3581326 "Beilstein Registry Number" xref: ChemIDplus:59-43-8 "CAS Registry Number" is_a: CHEBI:26948 [Term] id: CHEBI:49105 name: thiamine(2+) dichloride synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thiamine HCl" RELATED [ChemIDplus:] synonym: "thiamine chloride hydrochloride" RELATED [ChemIDplus:] synonym: "thiamine dichloride" RELATED [ChemIDplus:] synonym: "thiamine hydrochloride" RELATED [ChemIDplus:] synonym: "thiaminium chloride hydrochloride" RELATED [ChemIDplus:] synonym: "C12H17N4OS.HCl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "C12H18Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1/fC12H18N4OS.2Cl/h13H3;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:31154 "Gmelin Registry Number" xref: Beilstein:3642937 "Beilstein Registry Number" xref: Beilstein:3851771 "Beilstein Registry Number" xref: ChemIDplus:67-03-8 "CAS Registry Number" xref: Gmelin:691133 "Gmelin Registry Number" xref: KEGG DRUG:D02094 "KEGG DRUG" is_a: CHEBI:26948 [Term] id: CHEBI:49107 name: thiamine(2+) synonym: "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H18N4OS" RELATED FORMULA [ChEBI:] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1/fC12H18N4OS/h13H3/q+2" RELATED InChI [ChEBI:] xref: Beilstein:3627364 "Beilstein Registry Number" xref: Gmelin:677220 "Gmelin Registry Number" is_a: CHEBI:26948 relationship: is_conjugate_acid_of CHEBI:18385 relationship: is_part_of CHEBI:49105 [Term] id: CHEBI:38287 name: 5,6-dimethylpyrimidine-2,4-diamine synonym: "5,6-dimethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H10N4" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(N)nc(N)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)/f/h7-8H2" RELATED InChI [ChEBI:] xref: Beilstein:126866 "Beilstein Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38286 name: 1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12) synonym: "2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE" RELATED [MSDchem:] synonym: "5-{[1,2-dicarba-closo-dodecaboran(12)-1-yl]methyl}-6-methylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20B10N4" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]3%12%13([H])[B]45%14([H])[B]6%15%16([H])[B]78%17([H])[B]9%10%18([H])[C]%11%12%19([H])[B]%13%14%15([H])[C]%16%17%18%19Cc%20c(C)nc(N)nc%20N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)/f/h19-20H2" RELATED InChI [ChEBI:] xref: MSDchem:34B "MSDchem" relationship: has_parent_hydride CHEBI:38283 is_a: CHEBI:38338 [Term] id: CHEBI:38619 name: pyrimidin-5-amine synonym: "5-pyrimidinamine" RELATED [ChEBI:] synonym: "pyrimidin-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cncnc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:107061 "Beilstein Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38618 name: pyrimidin-2-amine synonym: "2-aminopyrimidine" RELATED [ChemIDplus:] synonym: "2-pyrimidinamine" RELATED [ChemIDplus:] synonym: "pyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidin-2-ylamine" RELATED [ChemIDplus:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ncccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" RELATED InChI [ChEBI:] xref: Gmelin:101285 "Gmelin Registry Number" xref: Beilstein:107014 "Beilstein Registry Number" xref: ChemIDplus:109-12-6 "CAS Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38616 name: pyrimidin-4-amine synonym: "4-aminopyrimidine" RELATED [ChemIDplus:] synonym: "4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "4-pyrimidineamine" RELATED [NIST Chemistry WebBook:] synonym: "6-aminopyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidin-4-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "C4H5N3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccncn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" RELATED InChI [ChEBI:] xref: Beilstein:107026 "Beilstein Registry Number" xref: ChemIDplus:591-54-8 "CAS Registry Number" xref: NIST Chemistry WebBook:591-54-8 "CAS Registry Number" xref: Gmelin:971812 "Gmelin Registry Number" is_a: CHEBI:38338 [Term] id: CHEBI:38604 name: pyrimidifen synonym: "5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine" RELATED [ChemIDplus:] synonym: "5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrimidifen" EXACT [ChemIDplus:] synonym: "C20H28ClN3O2" RELATED FORMULA [ChEBI:] synonym: "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)/f/h22H" RELATED InChI [ChEBI:] xref: ChemIDplus:105779-78-0 "CAS Registry Number" is_a: CHEBI:38611 is_a: CHEBI:38612 is_a: CHEBI:38498 is_a: CHEBI:38338 [Term] id: CHEBI:38613 name: pyrimidinamine pesticide is_a: CHEBI:38338 is_a: CHEBI:39365 [Term] id: CHEBI:38611 name: pyrimidinamine insecticide is_a: CHEBI:38613 is_a: CHEBI:24852 [Term] id: CHEBI:38614 name: flufenerim synonym: "5-chloro-6-(1-fluoroethyl)-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "flufenerim" EXACT [ChemIDplus:] synonym: "C15H14ClF4N3O" RELATED FORMULA [ChEBI:] synonym: "CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:170015-32-4 "CAS Registry Number" is_a: CHEBI:38611 is_a: CHEBI:38804 is_a: CHEBI:25705 is_a: CHEBI:38338 [Term] id: CHEBI:38612 name: pyrimidinamine acaricide is_a: CHEBI:38613 is_a: CHEBI:39366 [Term] id: CHEBI:39072 name: CZC8004 synonym: "N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H17FN4" RELATED FORMULA [ChEBI:] synonym: "NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)/f/h21-22H" RELATED InChI [ChEBI:] is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:37699 [Term] id: CHEBI:38348 name: 7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H][B]123[B]45([H])[C]67([H])[C]9%10(Cc8c(C)nc(N)nc8N)[B]1%11([H])[B]2%12%13([H])[B]34%14([H])[B]56%15([H])[B]79%16([H])[B]%10%11%12([H])[B]%13%14%15%16[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:38293 is_a: CHEBI:38338 [Term] id: CHEBI:38349 name: (7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]234[B]56([H])[B]78([H])[B]9%10([H])[C]2%11([H])[B]9%12%13([H])[B]7%10%14([H])[B]58%15([H])[B]36%16([H])[B]4%11%12([H])[B]%13%14%15%16[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] is_a: CHEBI:38348 relationship: is_enantiomer_of CHEBI:38350 [Term] id: CHEBI:38350 name: (7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11) synonym: "[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]234[B]56([H])[B]78([H])[B]9%10([H])[C]2%11([H])[B]9%12%13([H])[B]7%10%14([H])[B]58%15([H])[B]36%16([H])[B]4%11%12([H])[B]%13%14%15%16[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)/f/h18-19H2" RELATED InChI [ChEBI:] is_a: CHEBI:38348 relationship: is_enantiomer_of CHEBI:38349 [Term] id: CHEBI:7576 name: nimustine hydrochloride synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ACNU" RELATED [KEGG COMPOUND:] synonym: "Nimustine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C9H13ClN6O2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl.CC1=NC(N)=C(CNC(=O)N(CCCl)N=O)C=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:55661-38-6 "CAS Registry Number" xref: KEGG COMPOUND:C11276 "KEGG COMPOUND" is_a: CHEBI:38338 is_a: CHEBI:35803 relationship: has_functional_parent CHEBI:28306 [Term] id: CHEBI:45924 name: trimethoprim alt_id: CHEBI:9731 alt_id: CHEBI:45921 synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" RELATED [NIST Chemistry WebBook:] synonym: "Proloprim" RELATED [ChemIDplus:] synonym: "Trimethoprim" EXACT [KEGG COMPOUND:] synonym: "Trimpex" RELATED [ChemIDplus:] synonym: "TRIMETHOPRIM" EXACT [MSDchem:] synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/f/h15-16H2" RELATED InChI [ChEBI:] xref: Beilstein:625127 "Beilstein Registry Number" xref: ChemIDplus:738-70-5 "CAS Registry Number" xref: KEGG COMPOUND:738-70-5 "CAS Registry Number" xref: NIST Chemistry WebBook:738-70-5 "CAS Registry Number" xref: Gmelin:808843 "Gmelin Registry Number" xref: KEGG COMPOUND:C01965 "KEGG COMPOUND" xref: KEGG DRUG:D00145 "KEGG DRUG" xref: MSDchem:TOP "MSDchem" is_a: CHEBI:33282 is_a: CHEBI:38338 [Term] id: CHEBI:40157 name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide is_a: CHEBI:46848 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:38338 [Term] id: CHEBI:39665 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl\}acetamide is_a: CHEBI:46899 is_a: CHEBI:38338 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:48394 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:38338 is_a: CHEBI:18379 is_a: CHEBI:37141 [Term] id: CHEBI:47556 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:48394 [Term] id: CHEBI:47557 name: ((2-bromo-4-methylphenyl)\{6-[(4-\{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile is_a: CHEBI:48394 [Term] id: CHEBI:39946 name: (2R)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:47405 name: (2R)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:42434 name: (2R)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:47282 name: (2R)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:39970 name: (2S)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47406 name: (2S)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:42543 name: (2S)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47281 name: (2S)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:46232 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:46969 [Term] id: CHEBI:40044 name: (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:38338 is_a: CHEBI:37143 is_a: CHEBI:46969 [Term] id: CHEBI:47060 name: 4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile is_a: CHEBI:18379 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:42997 name: (2S)-1-(dimethylamino)-3-(4-\{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino\}phenoxy)propan-2-ol is_a: CHEBI:46908 is_a: CHEBI:38338 [Term] id: CHEBI:41898 name: 2,5-diaminopyrimidine-4,6-diol is_a: CHEBI:38338 is_a: CHEBI:38340 [Term] id: CHEBI:46546 name: 2,5-dimethylpyrimidin-4-amine alt_id: CHEBI:45130 alt_id: CHEBI:46544 is_a: CHEBI:38338 [Term] id: CHEBI:40332 name: 2-(\{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl\}amino)benzamide synonym: "2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE" RELATED [MSDchem:] synonym: "2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine" RELATED [ChEBI:] synonym: "C17H15N5O2" RELATED FORMULA [MSDchem:] synonym: "NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)/f/h20-21H,18H2" RELATED InChI [ChEBI:] xref: Beilstein:10700980 "Beilstein Registry Number" xref: MSDchem:859 "MSDchem" is_a: CHEBI:38338 is_a: CHEBI:22702 is_a: CHEBI:37699 [Term] id: CHEBI:47187 name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol is_a: CHEBI:38340 is_a: CHEBI:38338 is_a: CHEBI:37141 [Term] id: CHEBI:46456 name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium is_a: CHEBI:38418 is_a: CHEBI:38338 is_a: CHEBI:48497 [Term] id: CHEBI:41525 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:47321 name: 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:38338 [Term] id: CHEBI:47148 name: 4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile is_a: CHEBI:37141 is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:43206 name: (4-amino-2-methylpyrimidin-5-yl)methanol is_a: CHEBI:38338 [Term] id: CHEBI:47196 name: 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine is_a: CHEBI:36683 is_a: CHEBI:38785 is_a: CHEBI:38338 [Term] id: CHEBI:43051 name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is_a: CHEBI:46908 is_a: CHEBI:38338 is_a: CHEBI:35358 [Term] id: CHEBI:46257 name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide is_a: CHEBI:38338 is_a: CHEBI:35358 [Term] id: CHEBI:46180 name: 4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl\}amino)benzonitrile is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:47290 name: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:47343 name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine is_a: CHEBI:38338 is_a: CHEBI:36683 [Term] id: CHEBI:44549 name: 5-(aminomethyl)-2-methylpyrimidin-4-amine is_a: CHEBI:38338 [Term] id: CHEBI:47129 name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine is_a: CHEBI:36683 is_a: CHEBI:38338 [Term] id: CHEBI:40309 name: 5-\{4-[(3,5-difluorobenzyl)amino]phenyl\}-6-ethylpyrimidine-2,4-diamine is_a: CHEBI:37143 is_a: CHEBI:38338 [Term] id: CHEBI:46451 name: 5-\{[ethyl(methyl)amino]methyl\}-2-methylpyrimidin-4-amine is_a: CHEBI:38338 [Term] id: CHEBI:40199 name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one is_a: CHEBI:46969 is_a: CHEBI:38338 [Term] id: CHEBI:47624 name: 6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl\}pyrimidin-4-amine is_a: CHEBI:38197 is_a: CHEBI:36683 is_a: CHEBI:38338 [Term] id: CHEBI:43748 name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:40194 name: 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N(4)-(2-phenylethyl)pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:39742 name: 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine is_a: CHEBI:48513 is_a: CHEBI:38338 [Term] id: CHEBI:41670 name: 6-ethyl-5-phenylpyrimidine-2,4-diamine is_a: CHEBI:38338 [Term] id: CHEBI:43760 name: 7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium is_a: CHEBI:26513 is_a: CHEBI:38338 [Term] id: CHEBI:46311 name: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide synonym: "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" EXACT [MSDchem:] synonym: "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H13N5" RELATED FORMULA [MSDchem:] synonym: "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2" RELATED InChI [ChEBI:] xref: MSDchem:UI2 "MSDchem" is_a: CHEBI:35359 is_a: CHEBI:25477 is_a: CHEBI:38338 [Term] id: CHEBI:41498 name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:47169 name: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is_a: CHEBI:38338 is_a: CHEBI:36683 is_a: CHEBI:26961 [Term] id: CHEBI:43696 name: N-[2-(\{2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl\}amino)ethyl]naphthalene-2-sulfonamide is_a: CHEBI:46969 is_a: CHEBI:38338 is_a: CHEBI:25477 is_a: CHEBI:35358 [Term] id: CHEBI:41546 name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine is_a: CHEBI:38418 is_a: CHEBI:38338 [Term] id: CHEBI:39984 name: N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl\}acetamide is_a: CHEBI:38338 is_a: CHEBI:46969 is_a: CHEBI:29347 [Term] id: CHEBI:41363 name: N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino\}pyrimidin-2-yl)amino]phenyl\}cyclopropanecarboxamide is_a: CHEBI:29347 is_a: CHEBI:38338 is_a: CHEBI:37143 [Term] id: CHEBI:39857 name: pyrimidine-2,4,6-triamine is_a: CHEBI:38338 [Term] id: CHEBI:43745 name: pyrimidine-2,4-diamine is_a: CHEBI:38338 [Term] id: CHEBI:47634 name: [(2-chloro-5-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino]acetonitrile is_a: CHEBI:36683 is_a: CHEBI:18379 is_a: CHEBI:38338 [Term] id: CHEBI:41499 name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is_a: CHEBI:38418 is_a: CHEBI:35716 is_a: CHEBI:38338 [Term] id: CHEBI:38340 name: hydroxypyrimidines is_a: CHEBI:39447 [Term] id: CHEBI:38629 name: 2-isopropyl-6-methylpyrimidin-4-ol synonym: "6-methyl-2-(1-methylethyl)pyrimidin-4-ol" RELATED [IUPAC:] synonym: "6-methyl-2-(propan-2-yl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H12N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)c1nc(C)cc(O)n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:742884 "Beilstein Registry Number" is_a: CHEBI:38340 [Term] id: CHEBI:38952 name: 2-tert-butylpyrimidin-5-ol synonym: "2-(1,1-dimethylethyl)-5-pyrimidinol" RELATED [ChemIDplus:] synonym: "C8H12N2O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)(C)c1ncc(O)cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:3539073 "Beilstein Registry Number" xref: ChemIDplus:85929-96-0 "CAS Registry Number" is_a: CHEBI:38340 [Term] id: CHEBI:38591 name: fluacrypyrim synonym: "fluacrypyrim" EXACT [ChemIDplus:] synonym: "methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate" RELATED [IUPAC:] synonym: "C20H21F3N2O5" RELATED FORMULA [ChEBI:] synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1COc2cc(nc(OC(C)C)n2)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+" RELATED InChI [ChEBI:] xref: ChemIDplus:229977-93-9 "CAS Registry Number" is_a: CHEBI:38499 is_a: CHEBI:39447 is_a: CHEBI:38806 [Term] id: CHEBI:45783 name: imatinib alt_id: CHEBI:45781 alt_id: CHEBI:38918 synonym: "4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE" RELATED [MSDchem:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" RELATED [MSDchem:] synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide" RELATED [ChemIDplus:] synonym: "STI 571" RELATED [ChemIDplus:] synonym: "imatinib" RELATED INN [ChemIDplus:] synonym: "C29H31N7O" RELATED FORMULA [ChemIDplus:] synonym: "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)-c5cccnc5)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H" RELATED InChI [ChEBI:] xref: DrugBank:DB00619 "DrugBank" xref: Patent:EP564409 "Patent" xref: Patent:US5521184 "Patent" xref: MSDchem:STI "MSDchem" xref: ChemIDplus:152459-95-5 "CAS Registry Number" xref: Beilstein:7671333 "Beilstein Registry Number" is_a: CHEBI:46920 relationship: is_part_of CHEBI:31690 relationship: has_functional_parent CHEBI:28179 is_a: CHEBI:38637 is_a: CHEBI:35610 is_a: CHEBI:39447 [Term] id: CHEBI:39083 name: linkable imatinib analogue synonym: "4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H34N8O" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc4nccc(n4)-c5cccnc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)/f/h34,36H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:45783 [Term] id: CHEBI:37921 name: pyridazines is_a: CHEBI:38313 [Term] id: CHEBI:26414 name: pyridazinones is_a: CHEBI:37921 [Term] id: CHEBI:38626 name: pyridaben synonym: "2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone" RELATED [ChemIDplus:] synonym: "Sanmite" RELATED [ChemIDplus:] synonym: "pyridaben" EXACT [ChemIDplus:] synonym: "C19H25ClN2OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3" RELATED InChI [ChEBI:] xref: Beilstein:7933972 "Beilstein Registry Number" xref: ChemIDplus:96489-71-3 "CAS Registry Number" is_a: CHEBI:26414 is_a: CHEBI:38498 is_a: CHEBI:25705 is_a: CHEBI:38657 [Term] id: CHEBI:46548 name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one is_a: CHEBI:37143 is_a: CHEBI:26414 [Term] id: CHEBI:40218 name: (5R)-6-(4-\{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino\}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one is_a: CHEBI:37142 is_a: CHEBI:26414 [Term] id: CHEBI:32003 name: pimobendan synonym: "6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acardi" RELATED BRAND_NAME [KEGG DRUG:] synonym: "dl-Pimobendan" RELATED [ChemIDplus:] synonym: "pimobendan" RELATED INN [KEGG DRUG:] synonym: "pimobendane" RELATED INN [ChemIDplus:] synonym: "pimobendanum" RELATED INN [ChemIDplus:] synonym: "C19H18N4O2" RELATED FORMULA [KEGG DRUG:] synonym: "COc1ccc(cc1)-c2nc3cc(ccc3[nH]2)C4=NNC(=O)CC4C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)/f/h20,22H" RELATED InChI [ChEBI:] xref: Beilstein:4207330 "Beilstein Registry Number" xref: ChemIDplus:74150-27-9 "CAS Registry Number" xref: KEGG DRUG:D01133 "KEGG DRUG" xref: Patent:DE2837161 "Patent" xref: Patent:US4361563 "Patent" is_a: CHEBI:38147 is_a: CHEBI:35620 is_a: CHEBI:26414 is_a: CHEBI:22715 is_a: CHEBI:50218 [Term] id: CHEBI:31201 name: amezinium methyl sulfate is_a: CHEBI:37921 is_a: CHEBI:38017 [Term] id: CHEBI:38886 name: 1-phenyl-1,6-dihydropyridazine synonym: "1-phenyl-1,6-dihydropyridazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10O2" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=NN1c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:509800 "Beilstein Registry Number" is_a: CHEBI:37921 [Term] id: CHEBI:43659 name: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine is_a: CHEBI:37921 is_a: CHEBI:46848 [Term] id: CHEBI:47144 name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one is_a: CHEBI:38830 is_a: CHEBI:36683 is_a: CHEBI:37921 is_a: CHEBI:35850 [Term] id: CHEBI:47071 name: 2-(3-\{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino\}propyl)-1H-isoindole-1,3(2H)-dione is_a: CHEBI:37921 is_a: CHEBI:24897 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:40997 name: azafagomine is_a: CHEBI:37921 [Term] id: CHEBI:38314 name: pyrazines is_a: CHEBI:38313 [Term] id: CHEBI:34467 name: 6-chloro-3,5-diaminopyrazine-3-carboxamide is_a: CHEBI:38314 is_a: CHEBI:36683 [Term] id: CHEBI:3982 name: cyanopyrazine synonym: "2-Cyanopyrazine" RELATED [KEGG COMPOUND:] synonym: "2-Pyrazinecarbonitrile" RELATED [NIST Chemistry WebBook:] synonym: "Cyanopyrazine" EXACT [KEGG COMPOUND:] synonym: "Pyrazinecarbonitrile" RELATED [ChemIDplus:] synonym: "Pyrazinenitrile" RELATED [ChemIDplus:] synonym: "Pyrazinonitrile" RELATED [ChemIDplus:] synonym: "pyrazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H3N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#Cc1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H" RELATED InChI [ChEBI:] xref: Beilstein:110008 "Beilstein Registry Number" xref: ChemIDplus:19847-12-2 "CAS Registry Number" xref: KEGG COMPOUND:19847-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:19847-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C02018 "KEGG COMPOUND" is_a: CHEBI:38314 is_a: CHEBI:18379 [Term] id: CHEBI:32162 name: sulfamethopyrazine is_a: CHEBI:38314 is_a: CHEBI:35358 [Term] id: CHEBI:47193 name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea is_a: CHEBI:38314 is_a: CHEBI:18379 is_a: CHEBI:47857 [Term] id: CHEBI:45113 name: 2-isobutyl-3-methoxypyrazine is_a: CHEBI:38314 [Term] id: CHEBI:43452 name: 2-isopropyl-3-methoxypyrazine is_a: CHEBI:38314 [Term] id: CHEBI:47109 name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-\{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino\}-5-oxopentyl]-N-tert-butyl-4-\{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl\}piperazine-2-carboxamide is_a: CHEBI:46853 is_a: CHEBI:38314 [Term] id: CHEBI:45285 name: pyrazinecarboxamide alt_id: CHEBI:8656 alt_id: CHEBI:45281 synonym: "2-carbamylpyrazine" RELATED [ChemIDplus:] synonym: "2-pyrazinecarboxamide" RELATED [ChemIDplus:] synonym: "Pyrazinamide" RELATED [KEGG COMPOUND:] synonym: "Pyrazinoic acid amide" RELATED [KEGG COMPOUND:] synonym: "pyrazine carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "pyrazineamide" RELATED [NIST Chemistry WebBook:] synonym: "PYRAZINE-2-CARBOXAMIDE" RELATED [MSDchem:] synonym: "C5H5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1cnccn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2" RELATED InChI [ChEBI:] xref: Beilstein:112306 "Beilstein Registry Number" xref: Gmelin:279021 "Gmelin Registry Number" xref: ChemIDplus:98-96-4 "CAS Registry Number" xref: KEGG COMPOUND:98-96-4 "CAS Registry Number" xref: NIST Chemistry WebBook:98-96-4 "CAS Registry Number" xref: KEGG COMPOUND:C01956 "KEGG COMPOUND" xref: MSDchem:PZA "MSDchem" is_a: CHEBI:38314 is_a: CHEBI:29347 [Term] id: CHEBI:24129 name: furans def: "Compounds containing at least one furan ring." [] synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:17448 name: methanofuran alt_id: CHEBI:6815 alt_id: CHEBI:14587 alt_id: CHEBI:25226 synonym: "4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan" RELATED [IUBMB:] synonym: "N-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbon dioxide reduction factor" RELATED [ChemIDplus:] synonym: "Cdr factor" RELATED [ChemIDplus:] synonym: "L-Glutamine, N-(2-(4-((5-(aminomethyl)-3-furanyl)methoxy)phenyl)ethyl)-N2-(N-(4,5,7-tricarboxy-1-oxoheptyl)-L-gamma-glutamyl)-" RELATED [ChemIDplus:] synonym: "Methanofuran" EXACT [KEGG COMPOUND:] synonym: "methanofuran" EXACT [IntEnz:] synonym: "C34H44N4O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1/f/h36-38,42,44,46,48,50H" RELATED InChI [ChEBI:] xref: ChemIDplus:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:89873-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C00862 "KEGG COMPOUND" is_a: CHEBI:24129 [Term] id: CHEBI:16314 name: N-formylmethanofuran alt_id: CHEBI:14283 alt_id: CHEBI:5157 alt_id: CHEBI:21718 synonym: "N-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "formylmethanofuran" RELATED [IntEnz:] synonym: "Formylmethanofuran" RELATED [KEGG COMPOUND:] synonym: "C35H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1/f/h36-39,44,46,48,50,52H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01001 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17448 [Term] id: CHEBI:27407 name: kinetin alt_id: CHEBI:10584 alt_id: CHEBI:24987 is_a: CHEBI:24129 is_a: CHEBI:20706 [Term] id: CHEBI:34890 name: 2-nitrofuran synonym: "2-nitrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Nitrofuran" RELATED [ChemIDplus:] synonym: "C4H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N(=O)c1ccco1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:112523 "Beilstein Registry Number" xref: ChemIDplus:609-39-2 "CAS Registry Number" xref: KEGG COMPOUND:609-39-2 "CAS Registry Number" xref: KEGG COMPOUND:C14414 "KEGG COMPOUND" is_a: CHEBI:24129 is_a: CHEBI:35716 [Term] id: CHEBI:34891 name: 3-(5-nitro-2-furyl)acrylamide is_a: CHEBI:35716 is_a: CHEBI:24129 is_a: CHEBI:22216 [Term] id: CHEBI:40652 name: 4,4'-furan-2,4-diyldibenzenecarboximidamide is_a: CHEBI:24129 is_a: CHEBI:35359 [Term] id: CHEBI:41071 name: 2,5-bis(4-amidinophenyl)furan is_a: CHEBI:35359 is_a: CHEBI:24129 [Term] id: CHEBI:41274 name: 2,5-bis\{[4-(N-ethylamidino)]phenyl\}furan is_a: CHEBI:35359 is_a: CHEBI:24129 [Term] id: CHEBI:47552 name: 2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide is_a: CHEBI:35359 is_a: CHEBI:24129 is_a: CHEBI:22715 [Term] id: CHEBI:47714 name: N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl\}-2-methylfuran-3-carbothioamide is_a: CHEBI:24129 is_a: CHEBI:47956 is_a: CHEBI:36683 [Term] id: CHEBI:47715 name: N-\{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl\}-2-methylfuran-3-carbothioamide is_a: CHEBI:24129 is_a: CHEBI:36683 is_a: CHEBI:47956 relationship: has_functional_parent CHEBI:15429 [Term] id: CHEBI:46457 name: (2S)-2-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide is_a: CHEBI:37143 is_a: CHEBI:24129 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:35716 [Term] id: CHEBI:45524 name: 4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38418 is_a: CHEBI:24129 [Term] id: CHEBI:38326 name: thiazines is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:25693 [Term] id: CHEBI:46974 name: 1,2-thiazines is_a: CHEBI:38326 [Term] id: CHEBI:46975 name: 1,3-thiazines is_a: CHEBI:38326 [Term] id: CHEBI:46976 name: 1,4-thiazines is_a: CHEBI:38326 [Term] id: CHEBI:38329 name: oxazolidines is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:44210 name: (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide is_a: CHEBI:38329 is_a: CHEBI:29347 is_a: CHEBI:35358 [Term] id: CHEBI:44203 name: (5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide is_a: CHEBI:35358 is_a: CHEBI:29347 is_a: CHEBI:38329 [Term] id: CHEBI:42444 name: (5S)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione is_a: CHEBI:38329 is_a: CHEBI:37143 [Term] id: CHEBI:40009 name: cycloserine synonym: "(+)-4-Amino-3-isoxazolidinone" RELATED [ChemIDplus:] synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" RELATED [MSDchem:] synonym: "alpha-Cycloserine" RELATED [NIST Chemistry WebBook:] synonym: "D-Cycloserine" RELATED [ChemIDplus:] synonym: "C3H6N2O2" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H]1CONC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" RELATED InChI [ChEBI:] xref: MSDchem:4AX "MSDchem" xref: ChemIDplus:68-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:68-41-7 "CAS Registry Number" xref: Beilstein:80798 "Beilstein Registry Number" is_a: CHEBI:38329 is_a: CHEBI:25807 is_a: CHEBI:25558 is_a: CHEBI:33231 [Term] id: CHEBI:39997 name: 3-methyl-1,3-oxazolidin-2-one is_a: CHEBI:38329 [Term] id: CHEBI:48641 name: 3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidine-2-one" RELATED [Patent:] synonym: "C10H10N2O5" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(cc1[N+]([O-])=O)C2CCOC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO5/c1-16-10-3-2-7(6-9(10)12(14)15)8-4-5-17-11(8)13/h2-3,6,8H,4-5H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:38329 is_a: CHEBI:48727 [Term] id: CHEBI:26912 name: oxolanes is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:47016 name: tetrahydrofuranones is_a: CHEBI:26912 [Term] id: CHEBI:47022 name: tetrahydrofurandiones is_a: CHEBI:47016 [Term] id: CHEBI:47017 name: tetrahydrofuranols is_a: CHEBI:26912 [Term] id: CHEBI:47018 name: monohydroxytetrahydrofurans is_a: CHEBI:47017 [Term] id: CHEBI:19662 name: 2-hydroxytetrahydrofuran synonym: "Tetrahydro-2-furanol" RELATED [ChemIDplus:] synonym: "oxolan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydrofuran-2-ol" RELATED [ChEBI:] synonym: "C4H8O2" RELATED FORMULA [ChemIDplus:] synonym: "OC1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:102535 "Beilstein Registry Number" xref: ChemIDplus:5371-52-8 "CAS Registry Number" xref: ChEBI:c0024 "UM-BBD compID" is_a: CHEBI:47018 [Term] id: CHEBI:47019 name: dihydroxytetrahydrofurans is_a: CHEBI:47017 [Term] id: CHEBI:47041 name: tetrahydroxytetrahydrofurans is_a: CHEBI:47017 [Term] id: CHEBI:44800 name: (2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol is_a: CHEBI:47041 [Term] id: CHEBI:47020 name: tetrahydrofuryl esters is_a: CHEBI:26912 [Term] id: CHEBI:47021 name: aryltetrahydrofurans is_a: CHEBI:26912 [Term] id: CHEBI:34325 name: 3,4-diphenyltetrahydrofuran synonym: "3,4-Diphenyltetrahydrofuran" EXACT [KEGG COMPOUND:] synonym: "3,4-diphenyloxolane" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1OCC(C1c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2" RELATED InChI [ChEBI:] xref: Beilstein:1428456 "Beilstein Registry Number" xref: KEGG COMPOUND:93433-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C14277 "KEGG COMPOUND" is_a: CHEBI:47021 [Term] id: CHEBI:47023 name: alkyltetrahydrofurans is_a: CHEBI:26912 [Term] id: CHEBI:39029 name: 2-perfluorobutyltetrahydrofuran synonym: "2-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "FX 80" RELATED [ChemIDplus:] synonym: "C8H7F9O" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:26446-59-3 "CAS Registry Number" is_a: CHEBI:37143 is_a: CHEBI:47023 [Term] id: CHEBI:39028 name: 2-butyltetrahydrofuran synonym: "1,4-epoxyoctane" RELATED [NIST Chemistry WebBook:] synonym: "2-Butyl-tetrahydrofuran" RELATED [NIST Chemistry WebBook:] synonym: "2-butyltetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O" RELATED FORMULA [ChemIDplus:] synonym: "CCCCC1CCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1004-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1004-29-1 "CAS Registry Number" xref: Beilstein:102917 "Beilstein Registry Number" is_a: CHEBI:47023 [Term] id: CHEBI:39023 name: perfluoro-2-butyltetrahydrofuran synonym: "2,2,3,3,4,4,5-heptafluoro-5-(nonafluorobutyl)tetrahydrofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "FC 75" RELATED [ChemIDplus:] synonym: "RM101" RELATED [ChEBI:] synonym: "heptafluorotetrahydro-2-(nonafluorobutyl)furan" RELATED [ChemIDplus:] synonym: "perfluoro-2-butyltetrahydrofuran" EXACT [NIST Chemistry WebBook:] synonym: "C8F16O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" RELATED InChI [ChEBI:] xref: ChemIDplus:335-36-4 "CAS Registry Number" xref: NIST Chemistry WebBook:335-36-4 "CAS Registry Number" xref: Beilstein:341263 "Beilstein Registry Number" is_a: CHEBI:37143 is_a: CHEBI:47023 [Term] id: CHEBI:47030 name: tetrahydrofurylmethyl esters is_a: CHEBI:26912 [Term] id: CHEBI:47814 name: tetrahydrofuryl ethers is_a: CHEBI:26912 [Term] id: CHEBI:44540 name: 6-(tetrahydrofuran-2-ylmethoxy)-9H-purin-2-amine is_a: CHEBI:20702 is_a: CHEBI:26912 [Term] id: CHEBI:38414 name: arsoles is_a: CHEBI:25693 is_a: CHEBI:33406 [Term] id: CHEBI:38415 name: tellurophenes is_a: CHEBI:25693 is_a: CHEBI:36652 [Term] id: CHEBI:38416 name: selenophenes is_a: CHEBI:25693 is_a: CHEBI:48102 [Term] id: CHEBI:26144 name: piperazines is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:46845 name: N-alkylpiperazines is_a: CHEBI:26144 [Term] id: CHEBI:45304 name: rifapentine alt_id: CHEBI:45300 alt_id: CHEBI:8861 synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin" RELATED [ChemIDplus:] synonym: "Cyclopentylrifampicin" RELATED [ChemIDplus:] synonym: "Priftin (TN)" RELATED [KEGG DRUG:] synonym: "Rifapentine" EXACT [KEGG COMPOUND:] synonym: "C47H64N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1/f/h49H" RELATED InChI [ChEBI:] xref: ChemIDplus:61379-65-5 "CAS Registry Number" xref: KEGG COMPOUND:61379-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C08059 "KEGG COMPOUND" xref: KEGG DRUG:D00879 "KEGG DRUG" is_a: CHEBI:46845 is_a: CHEBI:46847 is_a: CHEBI:33231 is_a: CHEBI:35816 is_a: CHEBI:26580 [Term] id: CHEBI:45951 name: trifluoperazine alt_id: CHEBI:9709 alt_id: CHEBI:45949 synonym: "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Trifluoperazine" EXACT [KEGG COMPOUND:] synonym: "trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroperazine" RELATED [NIST Chemistry WebBook:] synonym: "trifluperazine" RELATED [ChemIDplus:] synonym: "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE" RELATED [MSDchem:] synonym: "C21H24F3N3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:117-89-5 "CAS Registry Number" xref: KEGG COMPOUND:117-89-5 "CAS Registry Number" xref: NIST Chemistry WebBook:117-89-5 "CAS Registry Number" xref: Gmelin:2415561 "Gmelin Registry Number" xref: Beilstein:57272 "Beilstein Registry Number" xref: KEGG COMPOUND:C07168 "KEGG COMPOUND" xref: MSDchem:TFP "MSDchem" is_a: CHEBI:46845 is_a: CHEBI:46920 is_a: CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:37143 [Term] id: CHEBI:39112 name: bosutinib synonym: "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile" RELATED [ChemIDplus:] synonym: "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Bosutinib" EXACT [ChemIDplus:] synonym: "SKI 606" RELATED [ChemIDplus:] synonym: "SKI-606" RELATED [ChemIDplus:] synonym: "C26H29Cl2N5O3" RELATED FORMULA [ChEBI:] synonym: "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)/f/h31H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:380843-75-4 "CAS Registry Number" xref: Beilstein:9100307 "Beilstein Registry Number" is_a: CHEBI:26513 is_a: CHEBI:35610 is_a: CHEBI:37699 is_a: CHEBI:18379 is_a: CHEBI:46845 is_a: CHEBI:46920 [Term] id: CHEBI:8707 name: quetiapine is_a: CHEBI:39268 is_a: CHEBI:46845 is_a: CHEBI:46848 [Term] id: CHEBI:46852 name: N-(sulfoalkyl)piperazines is_a: CHEBI:46845 is_a: CHEBI:33551 [Term] id: CHEBI:39033 name: PIPES is_a: CHEBI:39011 is_a: CHEBI:46852 [Term] id: CHEBI:44933 name: 2,2'-piperazine-1,4-diylbisethanesulfonic acid alt_id: CHEBI:39012 alt_id: CHEBI:44931 def: "A Good's buffer substance, pKa = 6.8 at 20 degreeC." [] synonym: "1,4-Piperazinediethanesulfonic acid" RELATED [ChemIDplus:] synonym: "1,4-piperazinebis(ethanesulfonic acid)" RELATED [ChemIDplus:] synonym: "2,2'-(piperazine-1,4-diyl)bis(ethanesulphonic) acid" RELATED [ChemIDplus:] synonym: "2,2'-piperazine-1,4-diyldiethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)" RELATED [MSDchem:] synonym: "C8H18N2O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] xref: ChemIDplus:5625-37-6 "CAS Registry Number" xref: Beilstein:817713 "Beilstein Registry Number" xref: MSDchem:PIN "MSDchem" is_a: CHEBI:39033 relationship: is_conjugate_acid_of CHEBI:39034 [Term] id: CHEBI:39034 name: 2,2'-piperazine-1,4-diylbisethanesulfonate synonym: "2,2'-piperazine-1,4-diyldiethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16N2O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2/fC8H16N2O6S2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1769712 "Gmelin Registry Number" is_a: CHEBI:39033 relationship: is_conjugate_base_of CHEBI:44933 [Term] id: CHEBI:8435 name: prochlorperazine is_a: CHEBI:38093 is_a: CHEBI:36683 is_a: CHEBI:46845 is_a: CHEBI:46920 [Term] id: CHEBI:34932 name: prochlorperazine methanesulfonate relationship: has_functional_parent CHEBI:8435 is_a: CHEBI:38037 [Term] id: CHEBI:41173 name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl\}propan-1-one is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:35716 is_a: CHEBI:37143 [Term] id: CHEBI:40074 name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine is_a: CHEBI:38197 is_a: CHEBI:46845 [Term] id: CHEBI:43787 name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrobenzenesulfonyl]benzamide is_a: CHEBI:46845 is_a: CHEBI:46848 is_a: CHEBI:22888 is_a: CHEBI:35716 is_a: CHEBI:35358 is_a: CHEBI:22702 [Term] id: CHEBI:40432 name: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine synonym: "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" EXACT [MSDchem:] synonym: "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25N5O" RELATED FORMULA [ChEBI:] synonym: "C1CN(CCN1)CCNc2ncnc3oc(-c4ccccc4)c(-c5ccccc5)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/f/h26H" RELATED InChI [ChEBI:] xref: MSDchem:979 "MSDchem" is_a: CHEBI:46845 is_a: CHEBI:46910 [Term] id: CHEBI:46920 name: N-methylpiperazines is_a: CHEBI:46845 [Term] id: CHEBI:28077 name: rifampicin alt_id: CHEBI:8858 alt_id: CHEBI:26577 synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus:] synonym: "Rifampicin" EXACT [KEGG COMPOUND:] synonym: "Rifampin" RELATED [KEGG COMPOUND:] synonym: "C43H58N4O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(O)=O)[C@@H]1C)c(\\C=N\\N5CCN(C)CC5)c(O)c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H56N4O13/c1-20-11-10-12-21(2)40(53)44-31-26(19-43-46-16-14-45(8)15-17-46)35(50)28-29(36(31)51)34(49)25(6)38-30(28)39(52)42(7,59-38)57-18-13-27(56-9)22(3)37(58-41(54)55)24(5)33(48)23(4)32(20)47/h10-13,18-20,22-24,27,32-33,37,47-51H,14-17H2,1-9H3,(H,44,53)(H,54,55)/b11-10+,18-13+,21-12-,43-19+/t20-,22+,23+,24+,27-,32-,33+,37+,42-/m0/s1/f/h44,54H" RELATED InChI [ChEBI:] xref: ChemIDplus:13292-46-1 "CAS Registry Number" xref: KEGG COMPOUND:13292-46-1 "CAS Registry Number" xref: KEGG COMPOUND:C06688 "KEGG COMPOUND" is_a: CHEBI:46847 is_a: CHEBI:46920 is_a: CHEBI:26580 [Term] id: CHEBI:44021 name: (3E)-N-(2,6-diethylphenyl)-3-\{[4-(4-methylpiperazin-1-yl)benzoyl]imino\}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide is_a: CHEBI:46866 is_a: CHEBI:29347 is_a: CHEBI:46848 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:43198 name: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:46920 [Term] id: CHEBI:44239 name: 4-(\{[(4-methylpiperazin-1-yl)amino]carbothioyl\}amino)benzenesulfonamide relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:35358 is_a: CHEBI:46920 [Term] id: CHEBI:40153 name: 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide is_a: CHEBI:46866 is_a: CHEBI:46848 is_a: CHEBI:26961 is_a: CHEBI:22702 is_a: CHEBI:46920 [Term] id: CHEBI:41766 name: 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:46869 is_a: CHEBI:38418 is_a: CHEBI:46920 [Term] id: CHEBI:41075 name: 2'-(4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:46920 [Term] id: CHEBI:44016 name: 2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:46920 [Term] id: CHEBI:43398 name: 2'-(3-iodophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46884 is_a: CHEBI:46848 is_a: CHEBI:37142 is_a: CHEBI:46920 [Term] id: CHEBI:43214 name: 2'-(3-iodo-4-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is_a: CHEBI:46848 is_a: CHEBI:37142 is_a: CHEBI:46884 is_a: CHEBI:46920 [Term] id: CHEBI:43341 name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:18379 is_a: CHEBI:20706 [Term] id: CHEBI:43424 name: 9-cyclopentyl-6-\{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}-9H-purine-2-carbonitrile synonym: "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" RELATED [MSDchem:] synonym: "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" RELATED [ChEBI:] synonym: "NVP-ABJ688" RELATED [PDB:] synonym: "C25H32N8O" RELATED FORMULA [ChEBI:] synonym: "CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)/f/h28H" RELATED InChI [ChEBI:] xref: MSDchem:IHJ "MSDchem" is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:22527 is_a: CHEBI:18379 [Term] id: CHEBI:43554 name: N-(4-\{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide is_a: CHEBI:46920 is_a: CHEBI:46845 is_a: CHEBI:46921 is_a: CHEBI:38669 [Term] id: CHEBI:40165 name: N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide is_a: CHEBI:46866 is_a: CHEBI:46920 is_a: CHEBI:22702 [Term] id: CHEBI:40629 name: 6-\{4-[(4-ethylpiperazin-1-yl)methyl]phenyl\}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is_a: CHEBI:38670 is_a: CHEBI:46845 [Term] id: CHEBI:46513 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-5-[(2S)-2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(phenylmethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:38298 is_a: CHEBI:46845 is_a: CHEBI:46940 [Term] id: CHEBI:43700 name: (2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-phenylmethyl-4-hydroxy-5-[(2S)-4-(benzofuran-2-ylmethyl)-2-(tert-butylaminocarbonyl)piperazin-1-yl]pentanamide is_a: CHEBI:46853 is_a: CHEBI:46940 is_a: CHEBI:38830 is_a: CHEBI:46845 [Term] id: CHEBI:46501 name: N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide is_a: CHEBI:46853 is_a: CHEBI:46845 is_a: CHEBI:38298 is_a: CHEBI:46940 [Term] id: CHEBI:43516 name: N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-(2-thiophen-2-ylacetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:46845 is_a: CHEBI:26961 is_a: CHEBI:46942 is_a: CHEBI:22702 [Term] id: CHEBI:31236 name: aripiprazole synonym: "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Abilify" RELATED BRAND_NAME [DrugBank:] synonym: "Abilitat" RELATED BRAND_NAME [DrugBank:] synonym: "Aripiprazole" EXACT [KEGG COMPOUND:] synonym: "aripiprazole" EXACT [IUPHAR:] synonym: "aripiprazole" RELATED INN [KEGG DRUG:] synonym: "C23H27Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:129722-12-9 "CAS Registry Number" xref: KEGG COMPOUND:129722-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C12564 "KEGG COMPOUND" xref: KEGG DRUG:D01164 "KEGG DRUG" xref: DrugBank:DB01238 "DrugBank" is_a: CHEBI:35476 is_a: CHEBI:37955 is_a: CHEBI:35941 is_a: CHEBI:23765 is_a: CHEBI:46848 is_a: CHEBI:46845 [Term] id: CHEBI:50199 name: pefloxacin synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Labocton" RELATED BRAND_NAME [ChEBI:] synonym: "PFLX" RELATED [DrugBank:] synonym: "Pefloxacine" RELATED [ChemIDplus:] synonym: "pefloxacin" RELATED INN [ChemIDplus:] synonym: "pefloxacino" RELATED INN [ChemIDplus:] synonym: "pefloxacinum" RELATED INN [ChemIDplus:] synonym: "C17H20FN3O3" RELATED FORMULA [KEGG DRUG:] synonym: "CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] xref: Beilstein:567618 "Beilstein Registry Number" xref: ChemIDplus:70458-92-3 "CAS Registry Number" xref: KEGG DRUG:D02306 "KEGG DRUG" xref: DrugBank:DB00487 "DrugBank" xref: Patent:DE2840910 "Patent" xref: Patent:US4292317 "Patent" is_a: CHEBI:23765 is_a: CHEBI:46848 is_a: CHEBI:46845 relationship: is_part_of CHEBI:50194 [Term] id: CHEBI:50231 name: 4,4'-propane-1,3-diyldipiperazine-2,6-dione synonym: "4,4'-propane-1,3-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "ICRF-161" RELATED [ChEBI:] synonym: "C11H16N4O4" RELATED FORMULA [ChEBI:] synonym: "O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/f/h12-13H" RELATED InChI [ChEBI:] xref: Beilstein:819231 "Beilstein Registry Number" is_a: CHEBI:46845 is_a: CHEBI:50234 [Term] id: CHEBI:50225 name: razoxane synonym: "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane" RELATED [ChemIDplus:] synonym: "4,4'-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "razoxana" RELATED INN [ChemIDplus:] synonym: "razoxane" RELATED INN [ChemIDplus:] synonym: "razoxanum" RELATED INN [ChemIDplus:] synonym: "C11H16N4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/f/h12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:21416-87-5 "CAS Registry Number" xref: Patent:DE1941564 "Patent" is_a: CHEBI:46845 [Term] id: CHEBI:50223 name: (+)-dexrazoxane synonym: "(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione" RELATED [ChemIDplus:] synonym: "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane" RELATED [ChemIDplus:] synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextrorazoxane" RELATED [DrugBank:] synonym: "dexrazoxane" RELATED INN [ChemIDplus:] synonym: "dexrazoxano" RELATED INN [ChemIDplus:] synonym: "dexrazoxanum" RELATED INN [ChemIDplus:] synonym: "C11H16N4O4" RELATED FORMULA [DrugBank:] synonym: "C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1/f/h12-13H" RELATED InChI [ChEBI:] xref: ChemIDplus:24584-09-6 "CAS Registry Number" xref: Beilstein:6658412 "Beilstein Registry Number" xref: Beilstein:8441732 "Beilstein Registry Number" xref: KEGG DRUG:D03730 "KEGG DRUG" xref: DrugBank:DB00380 "DrugBank" relationship: is_part_of CHEBI:50224 is_a: CHEBI:50225 [Term] id: CHEBI:46846 name: piperazinones is_a: CHEBI:26144 [Term] id: CHEBI:45225 name: (6R)-6-(\{[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy\}methyl)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)piperazin-2-one is_a: CHEBI:46846 is_a: CHEBI:46848 is_a: CHEBI:26513 [Term] id: CHEBI:45547 name: 1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl\}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one is_a: CHEBI:46846 is_a: CHEBI:46848 is_a: CHEBI:26513 [Term] id: CHEBI:46847 name: N-iminopiperazines is_a: CHEBI:26144 [Term] id: CHEBI:46848 name: N-arylpiperazines is_a: CHEBI:26144 [Term] id: CHEBI:10588 name: 1-(3-chlorophenyl)piperazine synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG COMPOUND:] synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Chlorophenylpiperazine" RELATED [KEGG COMPOUND:] synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cccc(c1)N2CCNCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:6640-24-0 "CAS Registry Number" xref: KEGG COMPOUND:6640-24-0 "CAS Registry Number" xref: Beilstein:8409 "Beilstein Registry Number" xref: KEGG COMPOUND:C11738 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:46848 [Term] id: CHEBI:4290 name: 1,1-dimethyl-4-phenylpiperazinium iodide synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" RELATED [ChemIDplus:] synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:] synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "DMPP" RELATED [KEGG COMPOUND:] synonym: "DMPP iodide" RELATED [ChemIDplus:] synonym: "Dimethylphenylpiperazinium iodide" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" RELATED [ChemIDplus:] synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[I-].C[N+]1(C)CCN(CC1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1/fC12H19N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Beilstein:3746109 "Beilstein Registry Number" xref: ChemIDplus:54-77-3 "CAS Registry Number" xref: KEGG COMPOUND:54-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C07488 "KEGG COMPOUND" is_a: CHEBI:46848 is_a: CHEBI:35273 is_a: CHEBI:46849 is_a: CHEBI:24858 is_a: CHEBI:47958 [Term] id: CHEBI:46849 name: piperazinium salts is_a: CHEBI:26144 is_a: CHEBI:46850 [Term] id: CHEBI:44600 name: 4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium is_a: CHEBI:46849 is_a: CHEBI:35359 [Term] id: CHEBI:31680 name: hydroxyzine pamoate synonym: "1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxyzyne pamoate" RELATED [ChemIDplus:] synonym: "Vistaril" RELATED BRAND_NAME [ChemIDplus:] synonym: "C44H43ClN2O8" RELATED FORMULA [ChEBI:] synonym: "OCCOCC[NH+]1CC[NH+](CC1)C(c2ccccc2)c3ccc(Cl)cc3.Oc4c(Cc5c(O)c(cc6ccccc56)C([O-])=O)c7ccccc7cc4C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2/fC23H14O6.C21H29ClN2O2/h;23-24H/q-2;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:10246-75-0 "CAS Registry Number" xref: KEGG DRUG:D01096 "KEGG DRUG" xref: DrugBank:DB00557 "DrugBank" is_a: CHEBI:46849 [Term] id: CHEBI:46853 name: piperazinecarboxamides is_a: CHEBI:26144 is_a: CHEBI:29347 [Term] id: CHEBI:45565 name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione synonym: "7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE" RELATED [MSDchem:] synonym: "7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "BDPX" RELATED [PDB:] synonym: "C18H23N6O2" RELATED FORMULA [MSDchem:] synonym: "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:25810 is_a: CHEBI:26144 [Term] id: CHEBI:38777 name: azetidines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:46959 name: N-acylazetidines is_a: CHEBI:38777 [Term] id: CHEBI:38044 name: trioxanes synonym: "trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H6O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:38042 name: cyamelide synonym: "1,3,5-trioxane-2,4,6-triimine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyamelid" RELATED [ChEBI:] synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:] synonym: "N=C1OC(=N)OC(=N)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H" RELATED InChI [ChEBI:] xref: Gmelin:240323 "Gmelin Registry Number" is_a: CHEBI:38044 [Term] id: CHEBI:27909 name: paraldehyde alt_id: CHEBI:25854 alt_id: CHEBI:7920 synonym: "1,3,5-trimethyl-2,4,6-trioxane" RELATED [ChemIDplus:] synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,6-trimethyl-s-trioxane" RELATED [ChemIDplus:] synonym: "Paral" RELATED [NIST Chemistry WebBook:] synonym: "Paraldehyd" RELATED [ChemIDplus:] synonym: "acetaldehyde trimer" RELATED [NIST Chemistry WebBook:] synonym: "paraacetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "paracetaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Paraldehyde" EXACT [KEGG COMPOUND:] synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1OC(C)OC(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:123-63-7 "CAS Registry Number" xref: NIST Chemistry WebBook:123-63-7 "CAS Registry Number" xref: Gmelin:26743 "Gmelin Registry Number" xref: Beilstein:80142 "Beilstein Registry Number" xref: KEGG COMPOUND:123-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C07834 "KEGG COMPOUND" is_a: CHEBI:38044 [Term] id: CHEBI:38778 name: triazinanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38779 name: 1,3,5-triazinanes is_a: CHEBI:38778 [Term] id: CHEBI:19075 name: 1-nitro-1,3,5-triazinane-2,4-diol synonym: "1-nitro-1,3,5-triazinane-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H8N4O4" RELATED FORMULA [ChEBI:] synonym: "OC1NCN(C(O)N1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2" RELATED InChI [ChEBI:] xref: UM-BBD:c0795 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclonite" RELATED [ChemIDplus:] synonym: "Hexogen" RELATED [NIST Chemistry WebBook:] synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O6" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:121-82-4 "CAS Registry Number" xref: NIST Chemistry WebBook:121-82-4 "CAS Registry Number" xref: Gmelin:985564 "Gmelin Registry Number" xref: UM-BBD:c0639 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 [Term] id: CHEBI:24557 name: 1,3,5-trinitroso-1,3,5-triazinane synonym: "1,3,5-trinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "Trinitrosotrimethylenetriamine" RELATED [ChemIDplus:] synonym: "hexahydro-1,3,5-trinitroso-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:] synonym: "O=NN1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:13980-04-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13980-04-6 "CAS Registry Number" xref: Beilstein:14853 "Beilstein Registry Number" xref: UM-BBD:c0642 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:35803 [Term] id: CHEBI:24558 name: 1-nitro-3,5-dinitroso-1,3,5-triazinane synonym: "1-nitro-3,5-dinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O4" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2" RELATED InChI [ChEBI:] xref: UM-BBD:c0641 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 is_a: CHEBI:35803 [Term] id: CHEBI:24559 name: 1,3-dinitro-5-nitroso-1,3,5-triazinane synonym: "1,3-dinitro-5-nitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine" RELATED [UM-BBD:] synonym: "C3H6N6O5" RELATED FORMULA [ChEBI:] synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2" RELATED InChI [ChEBI:] xref: UM-BBD:c0640 "UM-BBD compID" is_a: CHEBI:38779 is_a: CHEBI:38780 is_a: CHEBI:35803 [Term] id: CHEBI:30261 name: 1,3,5-triazinane-1,3,5-triol synonym: "1,3,5-triazinane-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9N3O3" RELATED FORMULA [ChEBI:] synonym: "ON1CN(O)CN(O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2" RELATED InChI [ChEBI:] xref: Beilstein:107770 "Beilstein Registry Number" xref: Gmelin:601446 "Gmelin Registry Number" is_a: CHEBI:38779 [Term] id: CHEBI:33015 name: 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione synonym: "1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "Symclosene" RELATED [ChemIDplus:] synonym: "trichlorocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroiminocyanuric acid" RELATED [NIST Chemistry WebBook:] synonym: "trichloroisocyanuric acid" RELATED [ChemIDplus:] synonym: "C3Cl3N3O3" RELATED FORMULA [ChEBI:] synonym: "ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11" RELATED InChI [ChEBI:] xref: Beilstein:202022 "Beilstein Registry Number" xref: Gmelin:240759 "Gmelin Registry Number" xref: ChemIDplus:87-90-1 "CAS Registry Number" xref: NIST Chemistry WebBook:87-90-1 "CAS Registry Number" is_a: CHEBI:38779 is_a: CHEBI:36683 [Term] id: CHEBI:38781 name: thiadiazinanes is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:3218 name: buprofezin synonym: "2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Buprofezin" EXACT [KEGG COMPOUND:] synonym: "C16H23N3OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1010518 "Beilstein Registry Number" xref: ChemIDplus:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:69327-76-0 "CAS Registry Number" xref: KEGG COMPOUND:C10912 "KEGG COMPOUND" is_a: CHEBI:38781 is_a: CHEBI:39378 is_a: CHEBI:47857 [Term] id: CHEBI:39380 name: (E)-buprofezin synonym: "(2E)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "(2E)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+" RELATED InChI [ChEBI:] xref: Beilstein:8324923 "Beilstein Registry Number" is_a: CHEBI:3218 [Term] id: CHEBI:39381 name: (Z)-buprofezin synonym: "(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one" RELATED [IUPAC:] synonym: "(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:] synonym: "CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-" RELATED InChI [ChEBI:] xref: Beilstein:8625926 "Beilstein Registry Number" is_a: CHEBI:3218 [Term] id: CHEBI:38782 name: pentathiepanes is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:38783 name: arsolanes is_a: CHEBI:33406 is_a: CHEBI:25693 [Term] id: CHEBI:38788 name: tetrazocanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:33176 name: octogen synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane" RELATED [NIST Chemistry WebBook:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazocane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7-tetranitro-1,3,5,7-tetrazocane" RELATED [IUPAC:] synonym: "HMX" RELATED [NIST Chemistry WebBook:] synonym: "cyclotetramethylene tetranitramine" RELATED [NIST Chemistry WebBook:] synonym: "octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine" RELATED [NIST Chemistry WebBook:] synonym: "octogen" EXACT [ChemIDplus:] synonym: "tetramethylenetetranitramine" RELATED [NIST Chemistry WebBook:] synonym: "C4H8N8O8" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2691-41-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2691-41-0 "CAS Registry Number" xref: Beilstein:361386 "Beilstein Registry Number" is_a: CHEBI:38788 is_a: CHEBI:38780 [Term] id: CHEBI:38791 name: azocanes is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:38823 name: diazepanes is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:46948 name: diazepanones is_a: CHEBI:38823 [Term] id: CHEBI:40612 name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:41994 name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:42082 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:39716 name: (4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 [Term] id: CHEBI:39583 name: N-(1H-benzimidazol-2-yl)-3-[(3-\{3-[(1H-benzimidazol-2-ylamino)carbonyl]benzyl\}-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl]benzamide is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:22702 is_a: CHEBI:22715 [Term] id: CHEBI:46527 name: 3-[(4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-\{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl\}-1,3-diazepan-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is_a: CHEBI:46948 is_a: CHEBI:22702 is_a: CHEBI:38418 [Term] id: CHEBI:46492 name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:25477 [Term] id: CHEBI:40328 name: 3-\{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl\}-N-1,3-thiazol-2-ylbenzamide is_a: CHEBI:46948 is_a: CHEBI:47857 is_a: CHEBI:22702 is_a: CHEBI:38418 [Term] id: CHEBI:10050 name: XV638 is_a: CHEBI:38418 is_a: CHEBI:47857 is_a: CHEBI:46948 [Term] id: CHEBI:39430 name: dioxolanes is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:39192 name: dithiolanes is_a: CHEBI:38106 is_a: CHEBI:25693 [Term] id: CHEBI:17460 name: lipoamide alt_id: CHEBI:6491 alt_id: CHEBI:14518 alt_id: CHEBI:25055 synonym: "NC(=O)CCCCC1CCSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:] is_a: CHEBI:39192 is_a: CHEBI:29347 [Term] id: CHEBI:23750 name: dihydrolipoamides relationship: has_functional_parent CHEBI:17460 [Term] id: CHEBI:17694 name: dihydrolipoamide alt_id: CHEBI:14153 alt_id: CHEBI:4568 alt_id: CHEBI:23749 synonym: "6,8-dimercaptooctanamide" RELATED [ChEBI:] synonym: "6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrolipoamide" EXACT [IntEnz:] synonym: "Dihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "Dihydrothioctamide" RELATED [KEGG COMPOUND:] synonym: "C8H17NOS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC(S)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3884-47-7 "CAS Registry Number" xref: KEGG COMPOUND:C00579 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:17577 name: S-(2-methylpropanoyl)dihydrolipoamide alt_id: CHEBI:12733 alt_id: CHEBI:22013 alt_id: CHEBI:8930 synonym: "S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] 2-methylpropanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-methylpropanoyl)-dihydrolipoamide" RELATED [IntEnz:] synonym: "S-(2-Methylpropanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-(2-Methylpropionyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C12H23NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C(=O)SC(CCS)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO2S2/c1-9(2)12(15)17-10(7-8-16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04424 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:16807 name: S-acetyldihydrolipoamide alt_id: CHEBI:12738 alt_id: CHEBI:22029 alt_id: CHEBI:8940 synonym: "S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-acetyldihydrolipoamide" EXACT [IntEnz:] synonym: "6-S-Acetyldihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "S-Acetyldihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "C10H19NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)SC(CCS)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01136 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:28391 name: S-glutaryldihydrolipoamide alt_id: CHEBI:8958 alt_id: CHEBI:22047 synonym: "5-{[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl]sulfanyl}-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Glutaryldihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "C13H23NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCCC(CCS)SC(=O)CCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H23NO4S2/c14-11(15)5-2-1-4-10(8-9-19)20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06157 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:22058 name: S-methylbutanoyl-dihydrolipoamide is_a: CHEBI:23750 [Term] id: CHEBI:28692 name: S-(2-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:22012 alt_id: CHEBI:8929 synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(2-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC(C)C(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05118 "KEGG COMPOUND" is_a: CHEBI:22058 [Term] id: CHEBI:27462 name: S-(3-methylbutanoyl)dihydrolipoamide alt_id: CHEBI:22014 alt_id: CHEBI:8931 synonym: "S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(3-Methylbutanoyl)-dihydrolipoamide" RELATED [KEGG COMPOUND:] synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CC(=O)SCCC(S)CCCCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05119 "KEGG COMPOUND" is_a: CHEBI:22058 [Term] id: CHEBI:17432 name: S-succinyldihydrolipoamide alt_id: CHEBI:22073 alt_id: CHEBI:8971 alt_id: CHEBI:12751 synonym: "4-{[(1R)-6-amino-6-oxo-1-(2-sulfanylethyl)hexyl]sulfanyl}-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "S-Succinyldihydrolipoamide" EXACT [KEGG COMPOUND:] synonym: "S-succinyldihydrolipoamide" EXACT [IntEnz:] synonym: "C12H21NO4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CCCC[C@H](CCS)SC(=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/t9-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01169 "KEGG COMPOUND" is_a: CHEBI:23750 [Term] id: CHEBI:7521 name: nereistoxin def: "Toxin isolated from marine segmented worm, Lumbriconereis heterodopa." [] synonym: "N,N-dimethyl-1,2-dithiolan-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Nereistoxin" EXACT [KEGG COMPOUND:] synonym: "C5H11NS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1CSSC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1421129 "Beilstein Registry Number" xref: ChemIDplus:1631-58-9 "CAS Registry Number" xref: KEGG COMPOUND:1631-58-9 "CAS Registry Number" xref: KEGG COMPOUND:C11474 "KEGG COMPOUND" is_a: CHEBI:27026 is_a: CHEBI:39192 [Term] id: CHEBI:46685 name: oxadiazoles is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46809 name: 1,2,4-oxadiazoles is_a: CHEBI:46685 [Term] id: CHEBI:1428 name: 3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole is_a: CHEBI:36683 is_a: CHEBI:46809 [Term] id: CHEBI:41400 name: ethyl \{(1S)-5-amino-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl\}carbamate is_a: CHEBI:46809 is_a: CHEBI:46940 [Term] id: CHEBI:40118 name: \{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl\}sulfamic acid synonym: "{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID" RELATED [MSDchem:] synonym: "{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H21N5O5S" RELATED FORMULA [ChEBI:] synonym: "Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(NS(O)(=O)=O)cc3)c4noc(C)n4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)/f/h27H" RELATED InChI [ChEBI:] xref: MSDchem:4UN "MSDchem" is_a: CHEBI:46809 is_a: CHEBI:35719 [Term] id: CHEBI:46810 name: 1,3,4-oxadiazoles is_a: CHEBI:46685 [Term] id: CHEBI:963 name: 2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole synonym: "2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole" RELATED [KEGG COMPOUND:] synonym: "2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole" EXACT [ChEBI:] synonym: "2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H9ClN2OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(s1)-c2nnc(o2)-c3ccccc3Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11570 "KEGG COMPOUND" is_a: CHEBI:26961 is_a: CHEBI:36683 is_a: CHEBI:46810 [Term] id: CHEBI:45879 name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone is_a: CHEBI:46810 [Term] id: CHEBI:43326 name: 3-\{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl\}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is_a: CHEBI:46810 is_a: CHEBI:35358 is_a: CHEBI:22702 [Term] id: CHEBI:40187 name: 5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl\}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine is_a: CHEBI:46810 is_a: CHEBI:38785 is_a: CHEBI:37143 is_a: CHEBI:37142 [Term] id: CHEBI:46815 name: 1,2,5-oxadiazoles is_a: CHEBI:46685 [Term] id: CHEBI:46808 name: oxadiazolidines is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46926 name: dioxanes is_a: CHEBI:25693 is_a: CHEBI:38104 [Term] id: CHEBI:46949 name: thiadiazepanes is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:44567 name: (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide is_a: CHEBI:46949 is_a: CHEBI:38038 is_a: CHEBI:46950 [Term] id: CHEBI:40675 name: (3R,4S,5S,6R)-2-\{4-[(S)-hydroxy(methoxy)methyl]benzyl\}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide is_a: CHEBI:46949 is_a: CHEBI:46950 is_a: CHEBI:38038 [Term] id: CHEBI:44367 name: 3-\{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl\}-N-methylbenzamide S,S-dioxide is_a: CHEBI:46949 is_a: CHEBI:38038 is_a: CHEBI:46950 is_a: CHEBI:22702 [Term] id: CHEBI:46952 name: oxazinanes is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38785 name: morpholines is_a: CHEBI:46952 [Term] id: CHEBI:36583 name: 4-(dioxidosulfanyl)morpholine synonym: "4-(dioxidosulfanyl)morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H9NO3S" RELATED FORMULA [ChEBI:] synonym: "[H]S(=O)(=O)N1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2" RELATED InChI [ChEBI:] is_a: CHEBI:38785 [Term] id: CHEBI:45701 name: morpholin-4-ylsulfonyl group alt_id: CHEBI:36582 alt_id: CHEBI:45697 synonym: "N-SULFONYLMORPHOLINE" RELATED [MSDchem:] synonym: "N-SULPHONYLMORPHOLINE" RELATED [MSDchem:] synonym: "morpholin-4-ylsulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8NO3S" RELATED FORMULA [ChEBI:] xref: MSDchem:SOT "MSDchem" relationship: is_substituent_group_from CHEBI:36583 [Term] id: CHEBI:8357 name: pramocaine synonym: "4-[3-(4-butoxyphenoxy)propyl]morpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-morpholinopropyl 4-n-butoxyphenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "p-butoxyphenyl gamma-morpholinopropyl ether" RELATED [NIST Chemistry WebBook:] synonym: "Pramocaine" EXACT [KEGG COMPOUND:] synonym: "Pramoxine" RELATED [KEGG COMPOUND:] synonym: "pramocainum" RELATED [ChemIDplus:] synonym: "proxazocain" RELATED [NIST Chemistry WebBook:] synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOc1ccc(OCCCN2CCOCC2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:140-65-8 "CAS Registry Number" xref: KEGG COMPOUND:140-65-8 "CAS Registry Number" xref: NIST Chemistry WebBook:140-65-8 "CAS Registry Number" xref: Beilstein:239059 "Beilstein Registry Number" xref: KEGG COMPOUND:C07892 "KEGG COMPOUND" is_a: CHEBI:36333 is_a: CHEBI:38785 [Term] id: CHEBI:39010 name: MES is_a: CHEBI:39011 is_a: CHEBI:38785 [Term] id: CHEBI:39005 name: 2-(N-morpholino)ethanesulfonic acid def: "A Good's buffer substance, pKa = 6.15 at 20 degreeC." [] synonym: "2-(4-morpholinyl)ethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-(N-Morpholino)aethansulfonsaeure" RELATED [ChEBI:] synonym: "2-(N-Morpholino)ethansulfonsaeure" RELATED [ChEBI:] synonym: "2-(N-morpholino)ethanesulfonic acid" EXACT [ChemIDplus:] synonym: "2-(morpholin-4-yl)ethanesulfonic acid" RELATED [IUPAC:] synonym: "2-morpholin-4-ylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-morpholinoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "4-morpholineethanesulfonic acid" RELATED [ChemIDplus:] synonym: "4-morpholinethanesulfonic acid" RELATED [ChemIDplus:] synonym: "MES" RELATED [ChemIDplus:] synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:141319 "Beilstein Registry Number" xref: ChemIDplus:4432-31-9 "CAS Registry Number" is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:39006 relationship: is_tautomer_of CHEBI:39408 is_a: CHEBI:39010 [Term] id: CHEBI:39074 name: MOPS is_a: CHEBI:39011 is_a: CHEBI:38785 [Term] id: CHEBI:44115 name: 3-(N-morpholino)propanesulfonic acid alt_id: CHEBI:39070 alt_id: CHEBI:44110 def: "A Good's buffer substance, pKa = 7.2 at 20 degreeC." [] synonym: "3-morpholin-4-ylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-morpholinopropanesulfonic acid" RELATED [ChemIDplus:] synonym: "MOPS" RELATED [ChemIDplus:] synonym: "morpholinopropane sulfonic acid" RELATED [ChemIDplus:] synonym: "3[N-MORPHOLINO]PROPANE SULFONIC ACID" RELATED [MSDchem:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:1106776 "Beilstein Registry Number" xref: ChemIDplus:1132-61-2 "CAS Registry Number" xref: MSDchem:MPO "MSDchem" is_a: CHEBI:39074 relationship: is_conjugate_acid_of CHEBI:39075 relationship: is_tautomer_of CHEBI:39076 is_a: CHEBI:33551 [Term] id: CHEBI:39075 name: 3-(N-morpholino)propanesulfonate synonym: "3-morpholin-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14NO4S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)CCCN1CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1/fC7H14NO4S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2535461 "Gmelin Registry Number" is_a: CHEBI:39074 relationship: is_conjugate_base_of CHEBI:44115 relationship: is_conjugate_base_of CHEBI:39076 [Term] id: CHEBI:39076 name: 3-(N-morpholiniumyl)propanesulfonate synonym: "3-morpholin-4-ium-4-ylpropane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCCS([O-])(=O)=O)CCOCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h8H" RELATED InChI [ChEBI:] is_a: CHEBI:39074 relationship: is_conjugate_acid_of CHEBI:39075 relationship: is_tautomer_of CHEBI:44115 [Term] id: CHEBI:31501 name: dimorpholamine is_a: CHEBI:38785 is_a: CHEBI:47857 [Term] id: CHEBI:49668 name: gefitinib alt_id: CHEBI:49667 alt_id: CHEBI:38917 synonym: "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine" RELATED [ChemIDplus:] synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Gefitinib" EXACT [ChemIDplus:] synonym: "Iressa" RELATED [ChemIDplus:] synonym: "ZD 1839" RELATED [ChemIDplus:] synonym: "C22H24ClFN4O3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/f/h27H" RELATED InChI [ChEBI:] xref: MSDchem:IRE "MSDchem" xref: ChemIDplus:184475-35-2 "CAS Registry Number" is_a: CHEBI:37699 is_a: CHEBI:35610 is_a: CHEBI:38530 is_a: CHEBI:38785 [Term] id: CHEBI:39084 name: linkable gefitinib analogue synonym: "6-(3-aminopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H18ClFN4O2" RELATED FORMULA [ChEBI:] synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/f/h24H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:49668 [Term] id: CHEBI:43809 name: (1R)-3-methyl-1-\{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino\}butylboronic acid is_a: CHEBI:47857 is_a: CHEBI:38785 is_a: CHEBI:38269 is_a: CHEBI:25477 [Term] id: CHEBI:43783 name: 2-morpholin-4-yl-7-phenyl-4H-chromen-4-one is_a: CHEBI:23238 is_a: CHEBI:38785 [Term] id: CHEBI:43677 name: 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide is_a: CHEBI:37143 is_a: CHEBI:24828 is_a: CHEBI:38785 is_a: CHEBI:22702 [Term] id: CHEBI:43393 name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 is_a: CHEBI:38785 [Term] id: CHEBI:43390 name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 is_a: CHEBI:38785 [Term] id: CHEBI:40211 name: 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one is_a: CHEBI:46985 is_a: CHEBI:38785 is_a: CHEBI:35716 [Term] id: CHEBI:46101 name: 5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine is_a: CHEBI:38530 is_a: CHEBI:38785 [Term] id: CHEBI:42099 name: 9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide is_a: CHEBI:22213 is_a: CHEBI:29347 is_a: CHEBI:38785 [Term] id: CHEBI:41203 name: N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl\}morpholine-4-carboxamide is_a: CHEBI:38785 is_a: CHEBI:18379 is_a: CHEBI:47857 [Term] id: CHEBI:39608 name: N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide is_a: CHEBI:38785 is_a: CHEBI:22702 is_a: CHEBI:46942 is_a: CHEBI:35716 [Term] id: CHEBI:42272 name: 2-morpholin-4-ylethylamine is_a: CHEBI:38785 [Term] id: CHEBI:42859 name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino\}ethyl]amino\}-2-oxoethyl]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:37143 is_a: CHEBI:38785 [Term] id: CHEBI:44251 name: N-[(1S)-1-[(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)carbonyl]-3-(phenylsulfonyl)]morpholine-4-carboxamide is_a: CHEBI:47857 is_a: CHEBI:38785 [Term] id: CHEBI:41259 name: N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N(2)-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide is_a: CHEBI:35358 is_a: CHEBI:37143 is_a: CHEBI:38785 is_a: CHEBI:29347 [Term] id: CHEBI:45393 name: rifamycin CGP 4832 is_a: CHEBI:38163 is_a: CHEBI:38785 [Term] id: CHEBI:50148 name: fenpropimorph synonym: "4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [NIST Chemistry WebBook:] synonym: "Corbel" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mistral" RELATED BRAND_NAME [ChemIDplus:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1CC(C)OC(C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3" RELATED InChI [ChEBI:] xref: ChemIDplus:67306-03-0 "CAS Registry Number" xref: NIST Chemistry WebBook:67306-03-0 "CAS Registry Number" xref: Beilstein:884766 "Beilstein Registry Number" xref: Patent:DE2656747 "Patent" is_a: CHEBI:38785 is_a: CHEBI:24127 [Term] id: CHEBI:50145 name: cis-fenpropimorph synonym: "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" RELATED [ChemIDplus:] synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus:] synonym: "fenpropimorph" RELATED [ChemIDplus:] synonym: "fenpropimorph cis-form" RELATED [ChemIDplus:] synonym: "fenpropimorphe" RELATED [ChemIDplus:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" RELATED InChI [ChEBI:] xref: ChemIDplus:67564-91-4 "CAS Registry Number" xref: Beilstein:884767 "Beilstein Registry Number" is_a: CHEBI:50148 [Term] id: CHEBI:50146 name: (S)-cis-fenpropimorph synonym: "(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5340026 "Beilstein Registry Number" is_a: CHEBI:50145 relationship: is_enantiomer_of CHEBI:50147 [Term] id: CHEBI:50147 name: (R)-cis-fenpropimorph synonym: "(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8152974 "Beilstein Registry Number" is_a: CHEBI:50145 relationship: is_enantiomer_of CHEBI:50146 [Term] id: CHEBI:50149 name: trans-fenpropimorph synonym: "rel-(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] xref: Beilstein:6769025 "Beilstein Registry Number" is_a: CHEBI:50148 [Term] id: CHEBI:50150 name: (2R,6R)-fenpropimorph synonym: "(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [ChEBI:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50149 [Term] id: CHEBI:50153 name: (2S,6S)-fenpropimorph synonym: "(2S,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H33NO" RELATED FORMULA [ChEBI:] synonym: "CC(CN1C[C@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:50149 [Term] id: CHEBI:44827 name: (4S,5R,6S)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol is_a: CHEBI:46952 [Term] id: CHEBI:46954 name: thiazinanes is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:36393 name: thiomorpholines is_a: CHEBI:46954 [Term] id: CHEBI:42359 name: (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline is_a: CHEBI:36393 is_a: CHEBI:37143 is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:46986 name: azepanes is_a: CHEBI:38101 is_a: CHEBI:25693 [Term] id: CHEBI:45941 name: 1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct is_a: CHEBI:38669 is_a: CHEBI:46986 [Term] id: CHEBI:46942 name: oxanes synonym: "tetrahydropyrans" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:47918 name: diazepines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:48101 name: selenazoles is_a: CHEBI:25693 is_a: CHEBI:48102 [Term] id: CHEBI:48105 name: azepines is_a: CHEBI:25693 is_a: CHEBI:38101 [Term] id: CHEBI:48224 name: thiolanes is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:48865 name: thiadiazolidines is_a: CHEBI:38101 is_a: CHEBI:25693 is_a: CHEBI:38106 [Term] id: CHEBI:45831 name: 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 [Term] id: CHEBI:47127 name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:36683 is_a: CHEBI:26961 is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 [Term] id: CHEBI:45928 name: 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide is_a: CHEBI:48865 relationship: has_functional_parent CHEBI:29368 is_a: CHEBI:22888 [Term] id: CHEBI:48893 name: thiazepines is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48897 name: thiazepanes is_a: CHEBI:25693 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48898 name: oxadiazanes is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:25693 [Term] id: CHEBI:48901 name: thiazoles is_a: CHEBI:25693 is_a: CHEBI:38179 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:38418 name: 1,3-thiazoles alt_id: CHEBI:26949 alt_id: CHEBI:38417 is_a: CHEBI:48901 [Term] id: CHEBI:22990 name: camalexin synonym: "3-(1,3-thiazol-2-yl)-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(-c2nccs2)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" RELATED InChI [ChEBI:] xref: Beilstein:4310041 "Beilstein Registry Number" is_a: CHEBI:24797 is_a: CHEBI:38418 [Term] id: CHEBI:47794 name: dihydrocamalexic acid synonym: "2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=NC(CS2)C(O)=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:22990 [Term] id: CHEBI:47795 name: (R)-dihydrocamalexic acid synonym: "(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:47794 relationship: is_enantiomer_of CHEBI:47796 [Term] id: CHEBI:47796 name: (S)-dihydrocamalexic acid synonym: "(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid" RELATED [ChEBI:] synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]n1cc(C2=N[C@H](CS2)C(O)=O)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:47794 relationship: is_enantiomer_of CHEBI:47795 [Term] id: CHEBI:47419 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide is_a: CHEBI:37141 is_a: CHEBI:35358 is_a: CHEBI:38830 is_a: CHEBI:38418 [Term] id: CHEBI:48879 name: bi-1,3-thiazoles is_a: CHEBI:36820 is_a: CHEBI:38418 [Term] id: CHEBI:44129 name: (2E,4R,5S,6E)-7-\{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl\}-3,5-dimethoxy-4-methylhepta-2,6-dienamide is_a: CHEBI:29347 is_a: CHEBI:48879 [Term] id: CHEBI:48890 name: 1,3-thiazolecarboxamides is_a: CHEBI:38418 is_a: CHEBI:29347 [Term] id: CHEBI:47224 name: (4R)-N-(4-\{[2-(dimethylamino)ethyl]carbamoyl\}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide is_a: CHEBI:48889 is_a: CHEBI:48890 [Term] id: CHEBI:45777 name: (5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one is_a: CHEBI:37143 is_a: CHEBI:38418 [Term] id: CHEBI:45987 name: 2,3,4-trimethyl-1,3-thiazol-3-ium is_a: CHEBI:38418 [Term] id: CHEBI:46092 name: 2-[(1R)-1-methylpropyl]-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:39753 name: 4-methyl-1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:39750 name: 2-amino-5-methyl-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:40782 name: 1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:40889 name: 4,5-dihydro-1,3-thiazol-2-amine is_a: CHEBI:38418 [Term] id: CHEBI:39187 name: 2-chlorothiazole synonym: "2-chloro-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chlorothiazole" EXACT [ChemIDplus:] synonym: "C3H2ClNS" RELATED FORMULA [ChEBI:] synonym: "Clc1nccs1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:105723 "Beilstein Registry Number" xref: ChemIDplus:3034-52-4 "CAS Registry Number" is_a: CHEBI:38418 is_a: CHEBI:36683 [Term] id: CHEBI:46140 name: 3,4,5-trimethyl-1,3-thiazole is_a: CHEBI:38418 [Term] id: CHEBI:42287 name: 3,4-dimethyl-1,3-thiazolium is_a: CHEBI:38418 [Term] id: CHEBI:39920 name: 3-methyl-1,3-thiazolium is_a: CHEBI:38418 [Term] id: CHEBI:46122 name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:38418 [Term] id: CHEBI:43762 name: 4-\{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino\}-N-1,3-thiazol-2-ylbenzenesulfonamide is_a: CHEBI:38459 is_a: CHEBI:38418 is_a: CHEBI:35358 [Term] id: CHEBI:42432 name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is_a: CHEBI:46733 is_a: CHEBI:38418 [Term] id: CHEBI:46044 name: 1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is_a: CHEBI:47857 is_a: CHEBI:35716 is_a: CHEBI:38418 [Term] id: CHEBI:47045 name: N-[(2Z)-5-\{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl\}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide is_a: CHEBI:36683 is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:35358 [Term] id: CHEBI:42653 name: N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide is_a: CHEBI:38418 is_a: CHEBI:29347 [Term] id: CHEBI:41719 name: N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:48248 [Term] id: CHEBI:41779 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)boronic acid is_a: CHEBI:38418 is_a: CHEBI:38269 is_a: CHEBI:29347 [Term] id: CHEBI:41225 name: \{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl\}(4-methoxyphenyl)methanone is_a: CHEBI:38418 [Term] id: CHEBI:44799 name: (4-\{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl\}-1,3-thiazol-2-yl)methanol is_a: CHEBI:38530 is_a: CHEBI:38418 [Term] id: CHEBI:45164 name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)phosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:38418 [Term] id: CHEBI:47267 name: 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium is_a: CHEBI:37143 is_a: CHEBI:36683 is_a: CHEBI:38418 [Term] id: CHEBI:17957 name: 5-(2-hydroxyethyl)-4-methylthiazole alt_id: CHEBI:2011 alt_id: CHEBI:20522 alt_id: CHEBI:46320 alt_id: CHEBI:12021 alt_id: CHEBI:12086 alt_id: CHEBI:12022 synonym: "2-(4-methyl-1,3-thiazol-5-yl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "4-Methyl-5-(2-hydroxyethyl)-thiazole" RELATED [KEGG COMPOUND:] synonym: "5-(2-Hydroxyethyl)-4-methylthiazole" EXACT [KEGG COMPOUND:] synonym: "4-methyl-5-(2'-hydroxyethyl)-thiazole" RELATED [ChEBI:] synonym: "C6H9NOS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCO)SC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:137-00-8 "CAS Registry Number" xref: KEGG COMPOUND:C04294 "KEGG COMPOUND" is_a: CHEBI:38418 [Term] id: CHEBI:25461 name: myxothiazol is_a: CHEBI:38418 is_a: CHEBI:25355 is_a: CHEBI:29347 [Term] id: CHEBI:35626 name: 4-methylthiazole synonym: "4-methyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5NS" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cscn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:693-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:693-95-8 "CAS Registry Number" is_a: CHEBI:38418 [Term] id: CHEBI:9337 name: sulfathiazole synonym: "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H9N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(=O)(=O)Nc2nccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:72-14-0 "CAS Registry Number" is_a: CHEBI:38418 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:9309 name: N-succinylsulfathiazole relationship: has_functional_parent CHEBI:9337 [Term] id: CHEBI:48902 name: 1,2-thiazoles synonym: "isothiazoles" RELATED [ChEBI:] is_a: CHEBI:48901 [Term] id: CHEBI:42306 name: 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide is_a: CHEBI:48902 is_a: CHEBI:35358 [Term] id: CHEBI:7100 name: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide is_a: CHEBI:48902 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:27171 name: organic heterobicyclic compounds synonym: "heterobicyclic compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:33672 [Term] id: CHEBI:35259 name: benzofurans alt_id: CHEBI:22721 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:38830 name: 1-benzofurans is_a: CHEBI:35259 [Term] id: CHEBI:38475 name: 2,2-dimethyl-2,3-dihydrobenzofuran synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran" RELATED [ChemIDplus:] synonym: "C10H12O" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)Cc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:109951 "Beilstein Registry Number" xref: ChemIDplus:6337-33-3 "CAS Registry Number" xref: NIST Chemistry WebBook:6337-33-3 "CAS Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:38474 name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranol" RELATED [ChemIDplus:] synonym: "2,3-Dihydro-2,2-dimethyl-7-hydroxybenzofuran" RELATED [ChemIDplus:] synonym: "Carbofuran 7-phenol" RELATED [ChemIDplus:] synonym: "Carbofuran phenol" RELATED [ChemIDplus:] synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)Cc2cccc(O)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1423768 "Beilstein Registry Number" xref: ChemIDplus:1563-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1563-38-8 "CAS Registry Number" is_a: CHEBI:38830 [Term] id: CHEBI:27779 name: griseofulvin alt_id: CHEBI:24429 alt_id: CHEBI:5546 is_a: CHEBI:36683 is_a: CHEBI:38830 is_a: CHEBI:37948 [Term] id: CHEBI:9355 name: sulfuretin synonym: "(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one" RELATED [ChemIDplus:] synonym: "Sulfuretin" EXACT [KEGG COMPOUND:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)\\C(Oc2c1)=C\\c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-" RELATED InChI [ChEBI:] xref: ChemIDplus:120-05-8 "CAS Registry Number" xref: KEGG COMPOUND:120-05-8 "CAS Registry Number" xref: Beilstein:26849 "Beilstein Registry Number" xref: KEGG COMPOUND:C08730 "KEGG COMPOUND" is_a: CHEBI:38830 [Term] id: CHEBI:2543 name: albafuran A is_a: CHEBI:38830 [Term] id: CHEBI:2544 name: albanol A is_a: CHEBI:38164 is_a: CHEBI:38830 [Term] id: CHEBI:34559 name: benzarone is_a: CHEBI:38830 [Term] id: CHEBI:6750 name: menthofuran is_a: CHEBI:38830 [Term] id: CHEBI:7017 name: mulberrofuran A is_a: CHEBI:38830 [Term] id: CHEBI:7018 name: mulberrofuran C is_a: CHEBI:38830 [Term] id: CHEBI:8998 name: sainfuran is_a: CHEBI:38830 [Term] id: CHEBI:9980 name: vignafuran is_a: CHEBI:38830 [Term] id: CHEBI:2663 name: amiodarone synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" RELATED [ChemIDplus:] synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" RELATED [ChemIDplus:] synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" RELATED [ChemIDplus:] synonym: "Amiodarone" EXACT [KEGG COMPOUND:] synonym: "C25H29I2NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C3=C(O1)C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:1271711 "Beilstein Registry Number" xref: ChemIDplus:1951-25-3 "CAS Registry Number" xref: KEGG COMPOUND:1951-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C06823 "KEGG COMPOUND" is_a: CHEBI:38830 is_a: CHEBI:37142 [Term] id: CHEBI:18149 name: aureusidin alt_id: CHEBI:13867 alt_id: CHEBI:2926 synonym: "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "aureusidin" EXACT [IntEnz:] synonym: "Aureusidin" EXACT [KEGG COMPOUND:] synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC2=C(C(O)=C1)C(=O)C(\\O2)=C\\C3=CC=C(O)C(O)=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:38216-54-5 "CAS Registry Number" xref: KEGG COMPOUND:C08576 "KEGG COMPOUND" is_a: CHEBI:38830 [Term] id: CHEBI:47964 name: aurone is_a: CHEBI:38830 [Term] id: CHEBI:47414 name: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone relationship: has_functional_parent CHEBI:47964 is_a: CHEBI:37141 [Term] id: CHEBI:47177 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide is_a: CHEBI:38830 is_a: CHEBI:35358 is_a: CHEBI:37141 [Term] id: CHEBI:47229 name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide is_a: CHEBI:35358 is_a: CHEBI:38830 is_a: CHEBI:37141 [Term] id: CHEBI:40255 name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile is_a: CHEBI:18379 is_a: CHEBI:38830 [Term] id: CHEBI:47300 name: 5-chloro-N'-\{[2-(trifluoromethyl)phenyl]sulfonyl\}-1-benzofuran-2-carbohydrazide is_a: CHEBI:38830 is_a: CHEBI:35363 is_a: CHEBI:48104 is_a: CHEBI:37143 is_a: CHEBI:36683 [Term] id: CHEBI:39686 name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile is_a: CHEBI:38830 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:38831 name: 2-benzofurans is_a: CHEBI:35259 [Term] id: CHEBI:3723 name: citalopram synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "Cipram" RELATED BRAND_NAME [ChemIDplus:] synonym: "Citalopram" EXACT [KEGG COMPOUND:] synonym: "Lu 10-171" RELATED [ChemIDplus:] synonym: "Nitalapram" RELATED [ChemIDplus:] synonym: "citalopram" RELATED INN [ChemIDplus:] synonym: "citalopramum" RELATED INN [ChemIDplus:] synonym: "C20H21FN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1397373 "Beilstein Registry Number" xref: ChemIDplus:59729-33-8 "CAS Registry Number" xref: KEGG COMPOUND:59729-33-8 "CAS Registry Number" xref: NIST Chemistry WebBook:59729-33-8 "CAS Registry Number" xref: KEGG COMPOUND:C07572 "KEGG COMPOUND" xref: DrugBank:DB00215 "DrugBank" xref: Patent:DE2657013 "Patent" xref: Patent:EP0171943 "Patent" xref: Patent:EP1506963 "Patent" xref: Patent:US4136193 "Patent" is_a: CHEBI:35469 is_a: CHEBI:38831 is_a: CHEBI:18379 is_a: CHEBI:37143 relationship: is_part_of CHEBI:3724 [Term] id: CHEBI:36791 name: (S)-citalopram synonym: "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-citalopram" EXACT [ChemIDplus:] synonym: "S(+)-citalopram" RELATED [ChemIDplus:] synonym: "escitalopram" RELATED [ChemIDplus:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:128196-01-0 "CAS Registry Number" xref: Beilstein:9001444 "Beilstein Registry Number" is_a: CHEBI:3723 relationship: is_enantiomer_of CHEBI:36792 [Term] id: CHEBI:36792 name: (R)-citalopram synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" RELATED [ChEBI:] synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:9001443 "Beilstein Registry Number" is_a: CHEBI:3723 relationship: is_enantiomer_of CHEBI:36791 [Term] id: CHEBI:37915 name: fluoran synonym: "3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoran" EXACT [ChemIDplus:] synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "spiro(isobenzofuran-1(3H),9'-xanthen)-3-one" RELATED [ChemIDplus:] synonym: "C20H12O3" RELATED FORMULA [ChEBI:] synonym: "O=C1OC2(c3ccccc3Oc4ccccc24)c5ccccc15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H" RELATED InChI [ChEBI:] xref: Beilstein:33951 "Beilstein Registry Number" xref: ChemIDplus:596-24-7 "CAS Registry Number" is_a: CHEBI:37948 is_a: CHEBI:38831 is_a: CHEBI:38835 [Term] id: CHEBI:31624 name: fluorescein synonym: "3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',6'-dihydroxyfluoran" RELATED [ChemIDplus:] synonym: "3,6-fluorandiol" RELATED [ChemIDplus:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone" RELATED [ChemIDplus:] synonym: "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one" RELATED [ChemIDplus:] synonym: "Fluoreszein" RELATED [ChEBI:] synonym: "fluoresceine" RELATED [ChemIDplus:] synonym: "resorcinolphthalein" RELATED [ChemIDplus:] synonym: "C20H12O5" RELATED FORMULA [KEGG DRUG:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H" RELATED InChI [ChEBI:] xref: ChemIDplus:2321-07-5 "CAS Registry Number" xref: Gmelin:248626 "Gmelin Registry Number" xref: Beilstein:94324 "Beilstein Registry Number" xref: KEGG DRUG:D01261 "KEGG DRUG" relationship: has_functional_parent CHEBI:37915 is_a: CHEBI:37929 is_a: CHEBI:37948 [Term] id: CHEBI:37926 name: fluorescein isothiocyanate synonym: "FITC" RELATED [ChemIDplus:] synonym: "Fluoreszeinisothiocyanat" RELATED [ChEBI:] synonym: "fluorescein isothiocyanate" EXACT [ChemIDplus:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] xref: ChemIDplus:27072-45-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 [Term] id: CHEBI:37918 name: fluorescein 5-isothiocyanate synonym: "3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" RELATED [ChemIDplus:] synonym: "5-FITC" RELATED [ChEBI:] synonym: "5-isothiocyanatofluorescein" RELATED [ChEBI:] synonym: "F5ITC" RELATED [ChEBI:] synonym: "Fluorescein-5-isothiocyanat" RELATED [ChEBI:] synonym: "Fluoreszein-5-isothiocyanat" RELATED [ChEBI:] synonym: "fluorescein-5-isothiocyanate" RELATED [ChemIDplus:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5cc(ccc45)N=C=S)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] xref: Beilstein:1407295 "Beilstein Registry Number" xref: ChemIDplus:3326-32-7 "CAS Registry Number" is_a: CHEBI:37926 [Term] id: CHEBI:37928 name: fluorescein 6-isothiocyanate synonym: "3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-FITC" RELATED [ChEBI:] synonym: "F6ITC" RELATED [ChEBI:] synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccc(cc45)N=C=S)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H" RELATED InChI [ChEBI:] is_a: CHEBI:37926 [Term] id: CHEBI:39077 name: eosin b synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [ChemIDplus:] synonym: "C.I. Acid Red 91" RELATED [ChemIDplus:] synonym: "Dibromodinitrofluorescein sodium" RELATED [ChemIDplus:] synonym: "Saffrosine" RELATED [ChemIDplus:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt" RELATED [ChemIDplus:] synonym: "C10H8Br2N2O9.2Na" RELATED FORMULA [ChemIDplus:] synonym: "[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C4(OC(=O)c5ccccc45)c2cc1[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H8Br2N2O9.2Na/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20;;/h1-6,25-26H;;/q;2*+1/p-2/fC20H6Br2N2O9.2Na/h25-26h;;/q-2;2m" RELATED InChI [ChEBI:] xref: ChemIDplus:548-24-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:38700 [Term] id: CHEBI:39078 name: bromoeosin synonym: "2',4',5',7'-Tetrabromofluorescein" RELATED [ChemIDplus:] synonym: "2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "D & C Red no. 21" RELATED [ChemIDplus:] synonym: "Japan Red 223" RELATED [ChemIDplus:] synonym: "Solvent Red 43" RELATED [ChemIDplus:] synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-" RELATED [ChemIDplus:] synonym: "C20H8Br4O5" RELATED FORMULA [ChemIDplus:] synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OC(=O)c5ccccc45)c1Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H" RELATED InChI [ChEBI:] xref: ChemIDplus:15086-94-9 "CAS Registry Number" xref: Beilstein:63410 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:31624 is_a: CHEBI:37141 [Term] id: CHEBI:42565 name: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide is_a: CHEBI:37948 is_a: CHEBI:38831 is_a: CHEBI:38835 is_a: CHEBI:29347 [Term] id: CHEBI:22727 name: benzopyrans is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:38443 name: 1-benzopyrans is_a: CHEBI:22727 [Term] id: CHEBI:23232 name: chromenes is_a: CHEBI:38443 [Term] id: CHEBI:8368 name: precocene I synonym: "2,2-dimethyl-2H-chromen-7-yl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "2,2-dimethyl-7-methoxy-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "6-demethoxyageratochromene" RELATED [ChemIDplus:] synonym: "7-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methoxy-2,2-dimethylchromene" RELATED [NIST Chemistry WebBook:] synonym: "PRICOCENE I" RELATED [ChemIDplus:] synonym: "Precocene 1" RELATED [KEGG COMPOUND:] synonym: "Precocene I" EXACT [KEGG COMPOUND:] synonym: "C12H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2C=CC(C)(C)Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:133917 "Beilstein Registry Number" xref: ChemIDplus:17598-02-6 "CAS Registry Number" xref: KEGG COMPOUND:17598-02-6 "CAS Registry Number" xref: NIST Chemistry WebBook:17598-02-6 "CAS Registry Number" xref: KEGG COMPOUND:C09017 "KEGG COMPOUND" is_a: CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:35606 name: precocene II alt_id: CHEBI:35587 alt_id: CHEBI:8369 synonym: "PRICOCENE II" RELATED [ChemIDplus:] synonym: "6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran" RELATED [ChemIDplus:] synonym: "6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran" RELATED [ChemIDplus:] synonym: "6,7-dimethoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ageratochromene" RELATED [ChemIDplus:] synonym: "Precocen 2" RELATED [ChemIDplus:] synonym: "Precocene 2" RELATED [KEGG COMPOUND:] synonym: "Precocene II" EXACT [KEGG COMPOUND:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:160683 "Beilstein Registry Number" xref: ChemIDplus:644-06-4 "CAS Registry Number" xref: KEGG COMPOUND:644-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C09018 "KEGG COMPOUND" is_a: CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:35590 name: precocene III synonym: "7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "7-ethoxy-6-methoxy-2,2-dimethylchromene" RELATED [ChemIDplus:] synonym: "7-ethoxyprecocene" RELATED [ChemIDplus:] synonym: "ethoxyprecocene" RELATED [ChemIDplus:] synonym: "C14H18O3" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2OC(C)(C)C=Cc2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:4184489 "Beilstein Registry Number" xref: ChemIDplus:65383-73-5 "CAS Registry Number" is_a: CHEBI:26220 is_a: CHEBI:23232 [Term] id: CHEBI:38445 name: chromenones is_a: CHEBI:23232 [Term] id: CHEBI:23238 name: chromones is_a: CHEBI:38445 [Term] id: CHEBI:38757 name: isoflavones alt_id: CHEBI:24894 alt_id: CHEBI:24889 is_a: CHEBI:23238 [Term] id: CHEBI:50278 name: oxoisoflavones synonym: "oxoisoflavone" RELATED [ChEBI:] is_a: CHEBI:38757 [Term] id: CHEBI:3162 name: bowdichione synonym: "2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxybenzo-1,4-quinone" EXACT IUPAC_NAME [IUPAC:] synonym: "Bowdichione" EXACT [KEGG COMPOUND:] synonym: "C16H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=O)C(=CC1=O)C2=COC3=C(C=CC(O)=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1656717 "Beilstein Registry Number" xref: KEGG COMPOUND:53774-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C10202 "KEGG COMPOUND" is_a: CHEBI:38756 is_a: CHEBI:38755 is_a: CHEBI:50278 [Term] id: CHEBI:18220 name: isoflavone alt_id: CHEBI:6013 alt_id: CHEBI:24892 alt_id: CHEBI:14467 synonym: "3-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isoflavon" RELATED [ChEBI:] synonym: "3-Phenylchromone" RELATED [KEGG COMPOUND:] synonym: "Isoflavone" EXACT [KEGG COMPOUND:] synonym: "isoflavone" EXACT [IntEnz:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(=COc2ccccc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H" RELATED InChI [ChEBI:] xref: Gmelin:1224833 "Gmelin Registry Number" xref: Beilstein:157731 "Beilstein Registry Number" xref: ChemIDplus:574-12-9 "CAS Registry Number" xref: KEGG COMPOUND:574-12-9 "CAS Registry Number" xref: KEGG COMPOUND:C00799 "KEGG COMPOUND" is_a: CHEBI:38757 [Term] id: CHEBI:38755 name: hydroxyisoflavones is_a: CHEBI:38757 [Term] id: CHEBI:18088 name: formononetin alt_id: CHEBI:5146 alt_id: CHEBI:14279 alt_id: CHEBI:24086 synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Formononetin" EXACT [KEGG COMPOUND:] synonym: "formononetin" EXACT [IntEnz:] synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" RELATED [ChEBI:] synonym: "C16H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2=COC3=CC(O)=CC=C3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:485-72-3 "CAS Registry Number" xref: KEGG COMPOUND:C00858 "KEGG COMPOUND" is_a: CHEBI:38755 is_a: CHEBI:38756 [Term] id: CHEBI:17678 name: 2'-hydroxyformononetin alt_id: CHEBI:843 alt_id: CHEBI:19268 alt_id: CHEBI:11401 synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Hydroformononetin" RELATED [KEGG COMPOUND:] synonym: "2'-Hydroxyformononetin" EXACT [KEGG COMPOUND:] synonym: "2'-hydroformononetin" RELATED [ChEBI:] synonym: "2'-hydroxyformononetin" EXACT [IntEnz:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(O)=C(C=C1)C2=COC3=C(C=CC(O)=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1890-99-9 "CAS Registry Number" xref: KEGG COMPOUND:C02920 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:18088 [Term] id: CHEBI:27917 name: luteone alt_id: CHEBI:25092 alt_id: CHEBI:6585 synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Luteone" EXACT [KEGG COMPOUND:] synonym: "C20H18O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC1=C(O)C2=C(OC=C(C2=O)C3=CC=C(O)C=C3O)C=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:41743-56-0 "CAS Registry Number" xref: KEGG COMPOUND:41743-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C10498 "KEGG COMPOUND" is_a: CHEBI:38755 [Term] id: CHEBI:27430 name: 7-O-methylluteone alt_id: CHEBI:12249 alt_id: CHEBI:2280 alt_id: CHEBI:20781 synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone" RELATED [ChEBI:] synonym: "7-O-methylluteone" EXACT [IntEnz:] synonym: "7-O-Methylluteone" EXACT [KEGG COMPOUND:] synonym: "7-O-methylluteone" EXACT [ChEBI:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C(O)=C1C\\C=C(\\C)C)C(=O)C(=CO2)C3=CC=C(O)C=C3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:122290-50-0 "CAS Registry Number" xref: Beilstein:4334565 "Beilstein Registry Number" xref: KEGG COMPOUND:C07290 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27917 is_a: CHEBI:38756 [Term] id: CHEBI:28620 name: licoisoflavone A alt_id: CHEBI:25034 alt_id: CHEBI:6455 is_a: CHEBI:38755 [Term] id: CHEBI:12256 name: 7-hydroxyisoflavone synonym: "4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-hydroxyisoflavone" EXACT [IntEnz:] synonym: "C15H10O3" RELATED FORMULA [ChEBI:] synonym: "OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H" RELATED InChI [ChEBI:] xref: ChemIDplus:13057-72-2 "CAS Registry Number" is_a: CHEBI:38755 [Term] id: CHEBI:28088 name: genistein alt_id: CHEBI:24204 alt_id: CHEBI:5302 alt_id: CHEBI:42763 synonym: "4',5,7-trihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [KEGG COMPOUND:] synonym: "Genistein" EXACT [KEGG COMPOUND:] synonym: "GENISTEIN" EXACT [MSDchem:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" RELATED InChI [ChEBI:] xref: Beilstein:263823 "Beilstein Registry Number" xref: ChemIDplus:446-72-0 "CAS Registry Number" xref: KEGG COMPOUND:446-72-0 "CAS Registry Number" xref: KEGG COMPOUND:C06563 "KEGG COMPOUND" xref: MSDchem:GEN "MSDchem" is_a: CHEBI:38755 [Term] id: CHEBI:28197 name: daidzein alt_id: CHEBI:4306 alt_id: CHEBI:23558 synonym: "4',7-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "7,4'-dihydroxyisoflavone" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Daidzein" EXACT [KEGG COMPOUND:] synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" RELATED InChI [ChEBI:] xref: Beilstein:231523 "Beilstein Registry Number" xref: ChemIDplus:486-66-8 "CAS Registry Number" xref: KEGG COMPOUND:486-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C10208 "KEGG COMPOUND" is_a: CHEBI:38755 [Term] id: CHEBI:16035 name: 2'-hydroxy-2,3-dihydrodaidzein alt_id: CHEBI:842 alt_id: CHEBI:19267 alt_id: CHEBI:11400 synonym: "2'-hydroxy-2,3-dihydrodaidzein" EXACT [IntEnz:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Hydroxydihydrodaidzein" RELATED [KEGG COMPOUND:] synonym: "2'-hydroxydihydrodaidzein" RELATED [IntEnz:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:5586737 "Beilstein Registry Number" xref: KEGG COMPOUND:C03567 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:38741 [Term] id: CHEBI:27479 name: 2'-hydroxydaidzein alt_id: CHEBI:841 alt_id: CHEBI:11399 alt_id: CHEBI:19266 synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-" RELATED [ChemIDplus:] synonym: "2'-Hydroxydaidzein" EXACT [KEGG COMPOUND:] synonym: "2'-hydroxydaidzen" RELATED [IntEnz:] synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(c(O)c1)C2=COc3cc(O)ccc3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H" RELATED InChI [ChEBI:] xref: Beilstein:1256280 "Beilstein Registry Number" xref: ChemIDplus:7678-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C02495 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28197 is_a: CHEBI:38755 [Term] id: CHEBI:17793 name: calycosin alt_id: CHEBI:3334 alt_id: CHEBI:22989 alt_id: CHEBI:13938 synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Calycosin" EXACT [KEGG COMPOUND:] synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "calycosin" EXACT [IntEnz:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1O)C2=COC3=C(C=CC(O)=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:20575-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C01562 "KEGG COMPOUND" is_a: CHEBI:38755 is_a: CHEBI:38756 [Term] id: CHEBI:17574 name: biochanin A alt_id: CHEBI:22876 alt_id: CHEBI:3105 alt_id: CHEBI:13903 synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7-dihydroxy-4'-methoxyisoflavone" RELATED [ChEBI:] synonym: "olmelin" RELATED [ChEBI:] synonym: "Biochanin A" EXACT [KEGG COMPOUND:] synonym: "biochanin A" EXACT [IntEnz:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2=COC3=C(C(O)=CC(O)=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:491-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C00814 "KEGG COMPOUND" is_a: CHEBI:38755 is_a: CHEBI:38756 [Term] id: CHEBI:15712 name: 2,3-dihydrobiochanin A alt_id: CHEBI:23731 alt_id: CHEBI:14143 alt_id: CHEBI:4554 synonym: "2,3-dihydrobiochanin A" EXACT [IUBMB:] synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrobiochanin A" RELATED [IntEnz:] synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG COMPOUND:] synonym: "Dihydrobiochanin A" RELATED [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2COC3=C(C(O)=CC(O)=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:66152-07-6 "CAS Registry Number" xref: KEGG COMPOUND:C02675 "KEGG COMPOUND" is_a: CHEBI:38741 relationship: has_functional_parent CHEBI:17574 [Term] id: CHEBI:28206 name: 2'-hydroxyisoflavone alt_id: CHEBI:19269 alt_id: CHEBI:844 is_a: CHEBI:38755 [Term] id: CHEBI:8600 name: prunetin synonym: "4',5-dihydroxy-7-methoxyisoflavone" RELATED [ChEBI:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" RELATED [ChemIDplus:] synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Prunetin" EXACT [KEGG COMPOUND:] synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:552-59-0 "CAS Registry Number" xref: KEGG COMPOUND:552-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C10521 "KEGG COMPOUND" is_a: CHEBI:38756 is_a: CHEBI:38755 [Term] id: CHEBI:38756 name: methoxyisoflavones is_a: CHEBI:38757 [Term] id: CHEBI:18194 name: 4'-methoxyisoflavone alt_id: CHEBI:11914 alt_id: CHEBI:20254 alt_id: CHEBI:1734 synonym: "3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-O-methylisoflavone" RELATED [IntEnz:] synonym: "4'-O-methylisoflavone" RELATED [ChEBI:] synonym: "4'-O-Methylisoflavone" RELATED [KEGG COMPOUND:] synonym: "C16H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(C=C1)C2=COC3=C(C=CC=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1288158 "Beilstein Registry Number" xref: KEGG COMPOUND:C03074 "KEGG COMPOUND" is_a: CHEBI:38756 [Term] id: CHEBI:12257 name: 7-methoxyisoflavone synonym: "7-methoxy-3-phenyl-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "7-methoxy-3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methoxyisoflavone" EXACT [IntEnz:] synonym: "C16H12O3" RELATED FORMULA [ChEBI:] synonym: "COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1621-56-3 "CAS Registry Number" is_a: CHEBI:38756 [Term] id: CHEBI:39436 name: chromenols alt_id: CHEBI:23233 alt_id: CHEBI:38675 is_a: CHEBI:23232 [Term] id: CHEBI:27181 name: ubichromenol is_a: CHEBI:39436 [Term] id: CHEBI:26104 name: phyllochromenols is_a: CHEBI:39436 [Term] id: CHEBI:25183 name: menachromenols is_a: CHEBI:39436 [Term] id: CHEBI:38676 name: aminochromenes is_a: CHEBI:23232 [Term] id: CHEBI:23230 name: chromanes is_a: CHEBI:38443 [Term] id: CHEBI:33224 name: chromane synonym: "3,4-dihydro-2H-1-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC:] synonym: "Chroman" RELATED [NIST Chemistry WebBook:] synonym: "chromane" EXACT [IUPAC:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "C1COc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" RELATED InChI [ChEBI:] xref: Beilstein:116150 "Beilstein Registry Number" xref: Gmelin:122981 "Gmelin Registry Number" xref: NIST Chemistry WebBook:493-08-3 "CAS Registry Number" is_a: CHEBI:23230 [Term] id: CHEBI:38672 name: flavanoids is_a: CHEBI:23230 [Term] id: CHEBI:24036 name: flavanols is_a: CHEBI:38672 [Term] id: CHEBI:15605 name: (2S)-flavan-4-ol alt_id: CHEBI:18548 alt_id: CHEBI:187 alt_id: CHEBI:18546 alt_id: CHEBI:10867 synonym: "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S)-2-phenylchroman-4-ol" RELATED [ChEBI:] synonym: "(2S)-Flavan-4-ol" EXACT [KEGG COMPOUND:] synonym: "(2S)-flavan-4-ol" EXACT [ChEBI:] synonym: "(2S)-flavan-4-ol" EXACT [IntEnz:] synonym: "C15H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C[C@H](Oc2ccccc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02345 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:48039 name: dihydroflavonols alt_id: CHEBI:24035 alt_id: CHEBI:48037 synonym: "Dihydroflavonol" RELATED [KEGG COMPOUND:] synonym: "a dihydroflavonol" RELATED [IntEnz:] xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:48040 name: 2,3-dihydroflavon-3-ol synonym: "3-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydroflavonol" RELATED [KEGG COMPOUND:] synonym: "C15H14O2" RELATED FORMULA [ChEBI:] synonym: "OC1C(Oc2ccccc2C1=O)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H" RELATED InChI [ChEBI:] xref: Beilstein:197243 "Beilstein Registry Number" xref: Gmelin:2063592 "Gmelin Registry Number" xref: KEGG COMPOUND:C15570 "KEGG COMPOUND" is_a: CHEBI:48039 [Term] id: CHEBI:38747 name: taxifolin synonym: "rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] xref: Beilstein:9812168 "Beilstein Registry Number" is_a: CHEBI:38745 is_a: CHEBI:48039 [Term] id: CHEBI:41963 name: (-)-taxifolin alt_id: CHEBI:38242 alt_id: CHEBI:41959 synonym: "(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE" RELATED [MSDchem:] synonym: "C15H12O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5765541 "Beilstein Registry Number" xref: Beilstein:5450053 "Beilstein Registry Number" xref: MSDchem:DH2 "MSDchem" relationship: is_enantiomer_of CHEBI:17948 is_a: CHEBI:38747 [Term] id: CHEBI:23053 name: catechins def: "Polyphenolic antioxidant plant metabolites with a flavonoid or flavan-3-ol structure." [] synonym: "catechin" RELATED [ChEBI:] is_a: CHEBI:24036 [Term] id: CHEBI:15600 name: (+)-catechin alt_id: CHEBI:10862 alt_id: CHEBI:18 alt_id: CHEBI:18443 synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" RELATED [ChemIDplus:] synonym: "(+)-Catechol" RELATED [ChemIDplus:] synonym: "(+)-Cyanidan-3-ol" RELATED [ChemIDplus:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" RELATED [ChEBI:] synonym: "(2R,3S)-catechin" RELATED [IntEnz:] synonym: "(+)-Catechin" EXACT [KEGG COMPOUND:] synonym: "(2R,3S)-(+)-Catechin" RELATED [KEGG COMPOUND:] synonym: "(2R,3S)-Catechin" RELATED [KEGG COMPOUND:] synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" RELATED [KEGG COMPOUND:] synonym: "Cianidanol" RELATED [KEGG COMPOUND:] synonym: "Cyanidanol" RELATED [KEGG COMPOUND:] synonym: "D-Catechin" RELATED [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:154-23-4 "CAS Registry Number" xref: KEGG COMPOUND:154-23-4 "CAS Registry Number" xref: KEGG COMPOUND:C06562 "KEGG COMPOUND" is_a: CHEBI:23053 [Term] id: CHEBI:28466 name: (-)-epicatechin alt_id: CHEBI:18484 alt_id: CHEBI:90 synonym: "(-)-Epicatechol" RELATED [ChemIDplus:] synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R)-(-)-Epicatechin" RELATED [ChemIDplus:] synonym: "L-Epicatechin" RELATED [ChemIDplus:] synonym: "(-)-Epicatechin" EXACT [KEGG COMPOUND:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:490-46-0 "CAS Registry Number" xref: KEGG COMPOUND:490-46-0 "CAS Registry Number" xref: KEGG COMPOUND:C09727 "KEGG COMPOUND" is_a: CHEBI:23053 [Term] id: CHEBI:42255 name: (-)-epigallocatechin alt_id: CHEBI:31029 alt_id: CHEBI:42251 synonym: "(-)-3,3',4',5,5',7-Flavanhexol" RELATED [ChemIDplus:] synonym: "(-)-Epigallocatechin" EXACT [KEGG COMPOUND:] synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "Epigallocatechol" RELATED [ChemIDplus:] synonym: "L-Epigallocatechin" RELATED [ChemIDplus:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3655868 "Beilstein Registry Number" xref: ChemIDplus:970-74-1 "CAS Registry Number" xref: KEGG COMPOUND:970-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C12136 "KEGG COMPOUND" is_a: CHEBI:23053 [Term] id: CHEBI:27589 name: procyanidin B4 alt_id: CHEBI:26268 alt_id: CHEBI:8447 is_a: CHEBI:23053 [Term] id: CHEBI:17343 name: cis-3,4-leucopelargonidin alt_id: CHEBI:23287 alt_id: CHEBI:10470 alt_id: CHEBI:12795 synonym: "(2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-3,4-leucopelargonidin" EXACT [ChEBI:] synonym: "cis-3,4-Leucopelargonidin" EXACT [KEGG COMPOUND:] synonym: "cis-3,4-leucopelargonidin" EXACT [IntEnz:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@@H](O)C2=C(O)C=C(O)C=C2O[C@@H]1C3=CC=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03648 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:15758 name: leucocyanidin alt_id: CHEBI:6416 alt_id: CHEBI:14502 alt_id: CHEBI:25020 synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol" RELATED [IUPAC:] synonym: "2,3-trans-3,4-cis-Leucocyanidin" RELATED [KEGG COMPOUND:] synonym: "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" RELATED [KEGG COMPOUND:] synonym: "3,3',4,4',5,7-Flavanhexol" RELATED [KEGG COMPOUND:] synonym: "3,4-Cyanidiol" RELATED [KEGG COMPOUND:] synonym: "Leucoanthocyanidol" RELATED [KEGG COMPOUND:] synonym: "Leucocianidol" RELATED [KEGG COMPOUND:] synonym: "Leucocyanidin" EXACT [KEGG COMPOUND:] synonym: "Leucocyanidol" RELATED [KEGG COMPOUND:] synonym: "Leukocyanidine" RELATED [KEGG COMPOUND:] synonym: "Procyanidol" RELATED [KEGG COMPOUND:] synonym: "Resivit" RELATED [KEGG COMPOUND:] synonym: "leucocyanidin" EXACT [IntEnz:] synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C(O)C2=C(OC1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:480-17-1 "CAS Registry Number" xref: KEGG COMPOUND:C05906 "KEGG COMPOUND" is_a: CHEBI:24036 [Term] id: CHEBI:27686 name: 3-deoxyleucocyanidin alt_id: CHEBI:1497 alt_id: CHEBI:20010 is_a: CHEBI:24036 [Term] id: CHEBI:28863 name: flavanones alt_id: CHEBI:13636 alt_id: CHEBI:24038 alt_id: CHEBI:24054 synonym: "2,3-dihydroflavones" RELATED [ChEBI:] synonym: "a flavanone" RELATED [IntEnz:] is_a: CHEBI:38672 is_a: CHEBI:38763 [Term] id: CHEBI:24697 name: hydroxyflavanones synonym: "hydroxyflavanone" RELATED [ChEBI:] is_a: CHEBI:28863 [Term] id: CHEBI:38739 name: trihydroxyflavanones is_a: CHEBI:24697 [Term] id: CHEBI:28230 name: hesperetin alt_id: CHEBI:24529 alt_id: CHEBI:5681 synonym: "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-hesperetin" RELATED [ChEBI:] synonym: "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChEBI:] synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" RELATED [KEGG COMPOUND:] synonym: "Hesperetin" EXACT [KEGG COMPOUND:] synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:520-33-2 "CAS Registry Number" xref: Beilstein:92705 "Beilstein Registry Number" xref: KEGG COMPOUND:520-33-2 "CAS Registry Number" xref: KEGG COMPOUND:C01709 "KEGG COMPOUND" is_a: CHEBI:38738 is_a: CHEBI:38739 [Term] id: CHEBI:28103 name: pinobanksin alt_id: CHEBI:8219 alt_id: CHEBI:26136 is_a: CHEBI:38739 [Term] id: CHEBI:27587 name: garbanzol alt_id: CHEBI:24200 alt_id: CHEBI:5275 is_a: CHEBI:38739 [Term] id: CHEBI:27725 name: butin alt_id: CHEBI:3239 alt_id: CHEBI:22962 is_a: CHEBI:38739 [Term] id: CHEBI:50202 name: naringenin synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:280888 "Beilstein Registry Number" is_a: CHEBI:38739 [Term] id: CHEBI:17846 name: (S)-naringenin alt_id: CHEBI:25488 alt_id: CHEBI:44288 alt_id: CHEBI:25484 alt_id: CHEBI:14640 alt_id: CHEBI:7483 synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "(-)-(2S)-naringenin" RELATED [IUBMB:] synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [IUBMB:] synonym: "NARINGENIN" RELATED [MSDchem:] synonym: "4',5,7-trihydroxyflavanone" RELATED [ChEBI:] synonym: "naringenin" RELATED [IntEnz:] synonym: "4',5,7-Trihydroxyflavanone" RELATED [KEGG COMPOUND:] synonym: "Naringenin" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:NAR "MSDchem" xref: ChemIDplus:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:480-41-1 "CAS Registry Number" xref: KEGG COMPOUND:C00509 "KEGG COMPOUND" is_a: CHEBI:50202 relationship: is_enantiomer_of CHEBI:50201 [Term] id: CHEBI:27566 name: 6-prenylnaringenin alt_id: CHEBI:2234 alt_id: CHEBI:20756 relationship: has_functional_parent CHEBI:17846 [Term] id: CHEBI:28927 name: sakuranetin alt_id: CHEBI:25487 alt_id: CHEBI:8999 synonym: "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" RELATED [ChemIDplus:] synonym: "(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "4',5-dihydroxy-7-methoxyflavanone" RELATED [IUPHAR:] synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" RELATED [IUPHAR:] synonym: "Naringenin 7-methyl ether" RELATED [KEGG COMPOUND:] synonym: "Sakuranetin" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:92466 "Beilstein Registry Number" xref: ChemIDplus:2957-21-3 "CAS Registry Number" xref: KEGG COMPOUND:2957-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C09833 "KEGG COMPOUND" is_a: CHEBI:38749 is_a: CHEBI:38738 relationship: has_functional_parent CHEBI:17846 [Term] id: CHEBI:50207 name: sophoraflavanone B synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" RELATED [IUBMB:] synonym: "(-)-(2S)-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "(S)-8-dimethylallylnaringenin" RELATED [ChEBI:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccc(O)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5611472 "Beilstein Registry Number" is_a: CHEBI:38739 relationship: has_functional_parent CHEBI:17846 [Term] id: CHEBI:50208 name: leachianone G synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin" RELATED [IUBMB:] synonym: "(-)-(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-2-enyl)-2-(4-hydroxyphenyl)chroman-4-one" RELATED [IUBMB:] synonym: "C20H20O6" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccc(O)cc3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8514668 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17846 is_a: CHEBI:38742 [Term] id: CHEBI:50209 name: sophoraflavanone G synonym: "(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H28O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C\\C=C(/C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccc(O)cc3O)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8594725 "Beilstein Registry Number" is_a: CHEBI:38742 relationship: has_functional_parent CHEBI:17846 [Term] id: CHEBI:50201 name: (R)-naringenin synonym: "(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" RELATED [ChEBI:] synonym: "(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:90700 "Beilstein Registry Number" is_a: CHEBI:50202 relationship: is_enantiomer_of CHEBI:17846 [Term] id: CHEBI:27552 name: 4'-methoxy-5,7-dihydroxyflavonone alt_id: CHEBI:1733 alt_id: CHEBI:20258 is_a: CHEBI:38749 is_a: CHEBI:38738 relationship: has_functional_parent CHEBI:50202 [Term] id: CHEBI:38742 name: tetrahydroxyflavanones is_a: CHEBI:24697 [Term] id: CHEBI:38744 name: hexahydroxyflavanones is_a: CHEBI:24697 [Term] id: CHEBI:38745 name: pentahydroxyflavanones synonym: "pentahydroxyflavanone" RELATED [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:38748 name: monohydroxyflavanone synonym: "hydroxyflavanone" RELATED [ChEBI:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:24697 [Term] id: CHEBI:34483 name: 7-hydroxyflavanone synonym: "2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "7-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2C(=O)CC(Oc2c1)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:6515-36-2 "CAS Registry Number" xref: KEGG COMPOUND:6515-36-2 "CAS Registry Number" xref: Beilstein:87355 "Beilstein Registry Number" xref: KEGG COMPOUND:C14290 "KEGG COMPOUND" is_a: CHEBI:38748 [Term] id: CHEBI:34471 name: 6-hydroxyflavanone synonym: "6-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2OC(CC(=O)c2c1)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4250-77-5 "CAS Registry Number" xref: Beilstein:87354 "Beilstein Registry Number" xref: KEGG COMPOUND:C14221 "KEGG COMPOUND" is_a: CHEBI:38748 [Term] id: CHEBI:34361 name: 4'-hydroxyflavanone synonym: "2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [KEGG COMPOUND:] synonym: "2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-Hydroxyflavanone" EXACT [KEGG COMPOUND:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C2CC(=O)c3ccccc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:384424 "Beilstein Registry Number" xref: ChemIDplus:6515-37-3 "CAS Registry Number" xref: KEGG COMPOUND:6515-37-3 "CAS Registry Number" xref: KEGG COMPOUND:C14241 "KEGG COMPOUND" is_a: CHEBI:38748 [Term] id: CHEBI:41965 name: (2S)-4'-hydroxyflavanone synonym: "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" RELATED [MSDchem:] synonym: "C15H12O3" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1)[C@@H]2CC(=O)c3ccccc3O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1288276 "Beilstein Registry Number" xref: MSDchem:DFL "MSDchem" is_a: CHEBI:34361 [Term] id: CHEBI:38749 name: dihydroxyflavanones is_a: CHEBI:24697 [Term] id: CHEBI:28157 name: pinocembrin alt_id: CHEBI:26139 alt_id: CHEBI:8221 is_a: CHEBI:38749 [Term] id: CHEBI:28777 name: liquiritigenin alt_id: CHEBI:6501 alt_id: CHEBI:25065 is_a: CHEBI:38749 [Term] id: CHEBI:25240 name: methoxyflavanones is_a: CHEBI:28863 [Term] id: CHEBI:38738 name: monomethoxyflavanones is_a: CHEBI:25240 [Term] id: CHEBI:38743 name: dimethoxyflavanones is_a: CHEBI:25240 [Term] id: CHEBI:27679 name: betagarin alt_id: CHEBI:22857 alt_id: CHEBI:3072 is_a: CHEBI:38743 [Term] id: CHEBI:25673 name: oligomeric flavanones is_a: CHEBI:28863 [Term] id: CHEBI:27409 name: manniflavanone alt_id: CHEBI:25162 alt_id: CHEBI:6685 is_a: CHEBI:25673 [Term] id: CHEBI:28521 name: kolaflavanone alt_id: CHEBI:6143 alt_id: CHEBI:24988 is_a: CHEBI:25673 [Term] id: CHEBI:38673 name: isoflavanoids is_a: CHEBI:23230 [Term] id: CHEBI:38741 name: isoflavanones is_a: CHEBI:38673 is_a: CHEBI:38763 [Term] id: CHEBI:27494 name: sophoraisoflavanone A alt_id: CHEBI:9197 alt_id: CHEBI:26722 is_a: CHEBI:38741 [Term] id: CHEBI:27945 name: isoflavanone alt_id: CHEBI:6012 alt_id: CHEBI:24890 is_a: CHEBI:38741 [Term] id: CHEBI:17529 name: kievitone hydrate alt_id: CHEBI:24985 alt_id: CHEBI:14494 alt_id: CHEBI:6136 synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "kievitone hydrate" EXACT [IntEnz:] synonym: "Kievitone hydrate" EXACT [KEGG COMPOUND:] synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C3=C(O)C=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:62682-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C02549 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:16832 name: kievitone alt_id: CHEBI:6135 alt_id: CHEBI:14493 alt_id: CHEBI:24984 synonym: "3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Kievitone" EXACT [KEGG COMPOUND:] synonym: "kievitone" EXACT [IntEnz:] synonym: "C20H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(C)=C\\CC1=C2OCC(C(=O)C2=C(O)C=C1O)C3=C(O)C=C(O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:40105-60-0 "CAS Registry Number" xref: KEGG COMPOUND:C01590 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:16786 name: vestitone alt_id: CHEBI:15307 alt_id: CHEBI:9972 alt_id: CHEBI:27284 synonym: "(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "vestitone" EXACT [IntEnz:] synonym: "Vestitone" EXACT [KEGG COMPOUND:] synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:66211-83-4 "CAS Registry Number" xref: KEGG COMPOUND:66211-83-4 "CAS Registry Number" xref: KEGG COMPOUND:C00786 "KEGG COMPOUND" is_a: CHEBI:38741 [Term] id: CHEBI:38763 name: chromanones is_a: CHEBI:23230 [Term] id: CHEBI:23229 name: chromanols is_a: CHEBI:23230 [Term] id: CHEBI:26159 name: plastochromanols is_a: CHEBI:23229 [Term] id: CHEBI:39437 name: tocols alt_id: CHEBI:27011 alt_id: CHEBI:27010 is_a: CHEBI:23229 [Term] id: CHEBI:27013 name: tocopherols def: "A collective name for a group of closely related lipids that contain substitutions on the 3,4-dihydro-2H-chromen-6-ol nucleus and a hydrocarbon chain consisting of three isoprenoid units." [] synonym: "Methyltocols" RELATED [ChemIDplus:] synonym: "Tocopherol" RELATED [ChemIDplus:] synonym: "Tocopherols" EXACT [ChemIDplus:] synonym: "tocoferol" RELATED [ChEBI:] synonym: "tocoferoles" RELATED [ChEBI:] synonym: "tocopherol" RELATED [ChEBI:] xref: ChemIDplus:1406-66-2 "CAS Registry Number" is_a: CHEBI:39437 relationship: is_part_of CHEBI:33234 [Term] id: CHEBI:22470 name: alpha-tocopherol synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus:] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:10191-41-0 "CAS Registry Number" xref: Beilstein:8176170 "Beilstein Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:18145 name: (+)-alpha-tocopherol alt_id: CHEBI:46509 alt_id: CHEBI:12343 alt_id: CHEBI:10336 synonym: "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,4'R,8'R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "(R,R,R)-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "5,7,8-trimethyltocol" RELATED [ChemIDplus:] synonym: "d-alpha-tocopherol" RELATED [ChemIDplus:] synonym: "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" RELATED [MSDchem:] synonym: "alpha-tocopherol" RELATED [IntEnz:] synonym: "Vitamin E" RELATED [KEGG COMPOUND:] synonym: "alpha-Tocopherol" RELATED [KEGG COMPOUND:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5300493 "Beilstein Registry Number" xref: ChemIDplus:59-02-9 "CAS Registry Number" xref: Beilstein:94012 "Beilstein Registry Number" xref: MSDchem:VIV "MSDchem" xref: KEGG COMPOUND:59-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C02477 "KEGG COMPOUND" is_a: CHEBI:22470 relationship: is_enantiomer_of CHEBI:46430 relationship: is_part_of CHEBI:33234 [Term] id: CHEBI:46430 name: (-)-alpha-tocopherol synonym: "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "VITAMIN E" RELATED [MSDchem:] synonym: "C29H50O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6574814 "Beilstein Registry Number" xref: MSDchem:VIT "MSDchem" is_a: CHEBI:22470 relationship: is_enantiomer_of CHEBI:18145 [Term] id: CHEBI:47771 name: beta-tocopherol alt_id: CHEBI:35069 alt_id: CHEBI:22855 synonym: "beta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "5,8-dimethyltocol" RELATED [ChEBI:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:148-03-8 "CAS Registry Number" xref: KEGG COMPOUND:C14152 "KEGG COMPOUND" xref: ChemIDplus:16698-35-4 "CAS Registry Number" xref: Beilstein:93070 "Beilstein Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:47772 name: delta-tocopherol alt_id: CHEBI:35080 alt_id: CHEBI:23607 synonym: "delta-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "8-methyltocol" RELATED [ChEBI:] synonym: "C27H46O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:119-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C14151 "KEGG COMPOUND" xref: ChemIDplus:119-13-1 "CAS Registry Number" xref: Beilstein:92691 "Beilstein Registry Number" is_a: CHEBI:27013 [Term] id: CHEBI:18185 name: gamma-tocopherol alt_id: CHEBI:10579 alt_id: CHEBI:24199 alt_id: CHEBI:12406 synonym: "(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "D-gamma-tocopherol" RELATED [ChemIDplus:] synonym: "gamma-Tocopherol" EXACT [KEGG COMPOUND:] synonym: "7,8-dimethyltocol" RELATED [ChEBI:] synonym: "gamma-tocopherol" EXACT [ChEBI:] synonym: "gamma-tocopherol" EXACT [IntEnz:] synonym: "C28H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:54-28-4 "CAS Registry Number" xref: Beilstein:93072 "Beilstein Registry Number" xref: KEGG COMPOUND:C02483 "KEGG COMPOUND" is_a: CHEBI:27013 [Term] id: CHEBI:33235 name: tocotrienols synonym: "tocotrienol" RELATED [ChemIDplus:] xref: ChemIDplus:6829-55-6 "CAS Registry Number" is_a: CHEBI:39437 [Term] id: CHEBI:33270 name: alpha-tocotrienol synonym: "(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-tocotrienol" EXACT [ChemIDplus:] synonym: "zeta1-tocopherol" RELATED [ChemIDplus:] synonym: "C29H44O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1721-51-3 "CAS Registry Number" xref: Beilstein:45723 "Beilstein Registry Number" xref: Beilstein:5484296 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33275 name: beta-tocotrienol synonym: "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol" RELATED [ChemIDplus:] synonym: "beta-tocotrienol" EXACT [ChemIDplus:] synonym: "epsilon-tocopherol" RELATED [ChemIDplus:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:43513 "Beilstein Registry Number" xref: ChemIDplus:490-23-3 "CAS Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33276 name: delta-tocotrienol synonym: "(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "delta-tocotrienol" EXACT [ChemIDplus:] synonym: "C27H40O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:25612-59-3 "CAS Registry Number" xref: Beilstein:5449575 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33277 name: gamma-tocotrienol synonym: "(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H42O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:43525 "Beilstein Registry Number" xref: Beilstein:5483919 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:33278 name: didesmethyl tocotrienol synonym: "(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "C25H36O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8727601 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:27017 name: desmethyl tocotrienol synonym: "(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-dihydro-2-methyl-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol" RELATED [ChEBI:] synonym: "C26H38O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8729806 "Beilstein Registry Number" is_a: CHEBI:33235 [Term] id: CHEBI:38444 name: 2-benzopyrans is_a: CHEBI:22727 [Term] id: CHEBI:38761 name: isochromenes is_a: CHEBI:38444 [Term] id: CHEBI:38758 name: isocoumarins is_a: CHEBI:38761 [Term] id: CHEBI:38759 name: isocoumarin is_a: CHEBI:38758 [Term] id: CHEBI:23745 name: 3,4-dihydroisocoumarin is_a: CHEBI:38762 relationship: has_functional_parent CHEBI:38759 [Term] id: CHEBI:38760 name: mellein is_a: CHEBI:38762 relationship: has_functional_parent CHEBI:38759 [Term] id: CHEBI:16252 name: 6-methoxymellein alt_id: CHEBI:2212 alt_id: CHEBI:20740 alt_id: CHEBI:12223 synonym: "2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "6-Mhmd-isocoumarin" RELATED [ChemIDplus:] synonym: "8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methoxymellein" EXACT [KEGG COMPOUND:] synonym: "6-methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChEBI:] synonym: "6-methoxymellein" EXACT [IntEnz:] synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C)CC2=CC(OC)=CC(O)=C2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:6803-02-7 "CAS Registry Number" xref: KEGG COMPOUND:13410-15-6 "CAS Registry Number" xref: KEGG COMPOUND:C02381 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38760 [Term] id: CHEBI:16368 name: 6-hydroxymellein alt_id: CHEBI:20730 alt_id: CHEBI:12218 alt_id: CHEBI:2199 synonym: "(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one" RELATED [ChemIDplus:] synonym: "3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin" RELATED [ChemIDplus:] synonym: "6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin" RELATED [ChemIDplus:] synonym: "6-hydroxymellein" EXACT [IntEnz:] synonym: "6-Hydroxymellein" EXACT [KEGG COMPOUND:] synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C)CC2=CC(O)=CC(O)=C2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:70901-60-9 "CAS Registry Number" xref: KEGG COMPOUND:C02379 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38760 [Term] id: CHEBI:48709 name: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid synonym: "8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:240384 "Beilstein Registry Number" is_a: CHEBI:38761 [Term] id: CHEBI:48708 name: citrinin synonym: "rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "citrinine" RELATED [ChEBI:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] xref: Beilstein:88599 "Beilstein Registry Number" is_a: CHEBI:48709 [Term] id: CHEBI:48707 name: (-)-citrinin synonym: "(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "citrinin" RELATED [ChemIDplus:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1/f/h16H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:518-75-2 "CAS Registry Number" xref: Beilstein:5282243 "Beilstein Registry Number" xref: Beilstein:88597 "Beilstein Registry Number" is_a: CHEBI:48708 relationship: is_enantiomer_of CHEBI:48712 [Term] id: CHEBI:48712 name: (+)-citrinin synonym: "(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "C13H14O5" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1/f/h16H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:112245-94-0 "CAS Registry Number" xref: Beilstein:88598 "Beilstein Registry Number" is_a: CHEBI:48708 relationship: is_enantiomer_of CHEBI:48707 [Term] id: CHEBI:38762 name: isochromanes is_a: CHEBI:38444 [Term] id: CHEBI:33225 name: isochromane synonym: "3,4-dihydro-1H-2-benzopyran" RELATED [NIST Chemistry WebBook:] synonym: "3,4-dihydro-1H-isochromene" EXACT IUPAC_NAME [IUPAC:] synonym: "Isochroman" RELATED [NIST Chemistry WebBook:] synonym: "isochromane" EXACT [ChemIDplus:] synonym: "C9H10O" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2CO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2" RELATED InChI [ChEBI:] xref: Beilstein:116154 "Beilstein Registry Number" xref: ChemIDplus:493-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:493-05-0 "CAS Registry Number" is_a: CHEBI:38762 [Term] id: CHEBI:24922 name: isoquinolines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:18350 name: isoquinolin-1(2H)-one alt_id: CHEBI:14478 alt_id: CHEBI:18848 alt_id: CHEBI:471 synonym: "isoquinolin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "isoquinolin-1(2H)-one" EXACT [IntEnz:] synonym: "1(2H)-isoquinolinone" RELATED [ChEBI:] synonym: "1(2H)-Isoquinolinone" RELATED [KEGG COMPOUND:] synonym: "Isoquinolin-1(2H)-one" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC=CC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:491-30-5 "CAS Registry Number" xref: KEGG COMPOUND:C06324 "KEGG COMPOUND" is_a: CHEBI:24922 [Term] id: CHEBI:24921 name: isoquinoline alkaloids is_a: CHEBI:24922 is_a: CHEBI:22315 [Term] id: CHEBI:25418 name: morphinane alkaloids is_a: CHEBI:24921 [Term] id: CHEBI:29133 name: dextrorphan synonym: "(+)-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus:] synonym: "dextrorphan" RELATED INN [ChemIDplus:] synonym: "dextrorphane" RELATED INN [ChemIDplus:] synonym: "dextrorphanum" RELATED INN [ChemIDplus:] synonym: "C17H23NO" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CCCC[C@]13CCN(C)[C@H]2Cc4ccc(O)cc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:125-73-5 "CAS Registry Number" xref: Beilstein:88093 "Beilstein Registry Number" is_a: CHEBI:25418 [Term] id: CHEBI:22750 name: benzylisoquinoline alkaloids is_a: CHEBI:24921 [Term] id: CHEBI:28241 name: papaverine alt_id: CHEBI:25852 alt_id: CHEBI:7918 is_a: CHEBI:22750 [Term] id: CHEBI:28770 name: norlaudanosoline alt_id: CHEBI:18715 alt_id: CHEBI:362 synonym: "1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Norlaudanosoline" RELATED [KEGG COMPOUND:] synonym: "Norlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "Tetrahydropapaveroline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2" RELATED InChI [ChEBI:] xref: Beilstein:313061 "Beilstein Registry Number" xref: ChemIDplus:4747-99-3 "CAS Registry Number" xref: KEGG COMPOUND:C06350 "KEGG COMPOUND" is_a: CHEBI:22750 is_a: CHEBI:26901 is_a: CHEBI:24923 [Term] id: CHEBI:28651 name: (S)-norlaudanosoline alt_id: CHEBI:436 alt_id: CHEBI:18793 is_a: CHEBI:28770 [Term] id: CHEBI:27460 name: (S)-6-O-methylnorlaudanosoline alt_id: CHEBI:410 alt_id: CHEBI:18762 relationship: has_functional_parent CHEBI:28651 [Term] id: CHEBI:27702 name: (R)-norlaudanosoline alt_id: CHEBI:348 alt_id: CHEBI:18693 is_a: CHEBI:28770 [Term] id: CHEBI:15944 name: 6-O-methylnorlaudanosoline alt_id: CHEBI:2223 alt_id: CHEBI:12198 synonym: "4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "6-O-methylnorlaudanosoline" EXACT [IntEnz:] synonym: "6-O-Methylnorlaudanosoline" EXACT [KEGG COMPOUND:] synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)C(CC3=CC=C(O)C(O)=C3)NCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:3625035 "Beilstein Registry Number" xref: ChemIDplus:64710-33-4 "CAS Registry Number" xref: KEGG COMPOUND:C05203 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28770 [Term] id: CHEBI:16777 name: berbamunine alt_id: CHEBI:13892 alt_id: CHEBI:3064 alt_id: CHEBI:22752 synonym: "(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "berbamunine" EXACT [IntEnz:] synonym: "(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "Berbamunine" EXACT [KEGG COMPOUND:] synonym: "(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=C2[C@H](CC3=CC=C(OC4=C(O)C=CC(C[C@H]5N(C)CCC6=CC(OC)=C(O)C=C56)=C4)C=C3)N(C)CCC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:485-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C05177 "KEGG COMPOUND" is_a: CHEBI:26901 is_a: CHEBI:22750 is_a: CHEBI:24923 [Term] id: CHEBI:46816 name: norreticuline alt_id: CHEBI:25596 alt_id: CHEBI:31032 synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Norreticuline" RELATED [KEGG COMPOUND:] synonym: "Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13168-51-9 "CAS Registry Number" xref: Beilstein:1550529 "Beilstein Registry Number" xref: KEGG COMPOUND:C12329 "KEGG COMPOUND" is_a: CHEBI:24923 is_a: CHEBI:26901 is_a: CHEBI:22750 [Term] id: CHEBI:28658 name: (R)-norreticuline alt_id: CHEBI:349 alt_id: CHEBI:18694 synonym: "(+)-norreticuline" RELATED [ChEBI:] synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4711682 "Beilstein Registry Number" xref: KEGG COMPOUND:C06516 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28611 is_a: CHEBI:46816 [Term] id: CHEBI:28611 name: (S)-norreticuline alt_id: CHEBI:438 alt_id: CHEBI:18795 synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-norreticuline" RELATED [ChEBI:] synonym: "(S)-Norreticuline" EXACT [KEGG COMPOUND:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1550530 "Beilstein Registry Number" xref: KEGG COMPOUND:C06520 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:28658 is_a: CHEBI:46816 [Term] id: CHEBI:25591 name: norcoclaurine is_a: CHEBI:26901 is_a: CHEBI:24923 is_a: CHEBI:22750 [Term] id: CHEBI:27751 name: (R)-norcoclaurine alt_id: CHEBI:18692 alt_id: CHEBI:347 synonym: "(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-demethylcoclaurine" RELATED [ChEBI:] synonym: "(R)-norcoclaurine" EXACT [ChEBI:] synonym: "6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] synonym: "(+)-Demethylcoclaurine" RELATED [KEGG COMPOUND:] synonym: "(R)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C[C@H]2NCCC3=CC(O)=C(O)C=C23)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:106032-53-5 "CAS Registry Number" xref: KEGG COMPOUND:C06347 "KEGG COMPOUND" is_a: CHEBI:25591 [Term] id: CHEBI:18418 name: (RS)-norcoclaurine alt_id: CHEBI:18714 alt_id: CHEBI:11021 alt_id: CHEBI:361 synonym: "(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol" RELATED [ChemIDplus:] synonym: "(+-)-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-Norcoclaurine" RELATED [ChemIDplus:] synonym: "(+-)-O-Demethylcoclaurine" RELATED [ChemIDplus:] synonym: "1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Higenamine" RELATED [ChemIDplus:] synonym: "(RS)-norcoclaurine" EXACT [IntEnz:] synonym: "(R,S)-Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "Norcoclaurine" RELATED [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5843-65-2 "CAS Registry Number" xref: KEGG COMPOUND:C06346 "KEGG COMPOUND" is_a: CHEBI:25591 [Term] id: CHEBI:17729 name: (S)-norcoclaurine alt_id: CHEBI:435 alt_id: CHEBI:11069 alt_id: CHEBI:18792 synonym: "(1S)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Norcoclaurine" EXACT [KEGG COMPOUND:] synonym: "6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(S)-norcoclaurine" EXACT [IntEnz:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C[C@@H]2NCCC3=C2C=C(O)C(O)=C3)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06160 "KEGG COMPOUND" is_a: CHEBI:25591 [Term] id: CHEBI:23347 name: coclaurine is_a: CHEBI:26901 is_a: CHEBI:24923 is_a: CHEBI:22750 [Term] id: CHEBI:27482 name: (R)-coclaurine alt_id: CHEBI:338 alt_id: CHEBI:18682 synonym: "(+)-Coclaurine" RELATED [ChemIDplus:] synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "d-Coclaurine" RELATED [ChemIDplus:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "Machiline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1546873 "Beilstein Registry Number" xref: ChemIDplus:2196-60-3 "CAS Registry Number" xref: KEGG COMPOUND:C06349 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:15950 is_a: CHEBI:23347 [Term] id: CHEBI:18417 name: (RS)-coclaurine alt_id: CHEBI:360 alt_id: CHEBI:11020 alt_id: CHEBI:18713 synonym: "1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Coclaurine" RELATED [KEGG COMPOUND:] synonym: "6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "Coclaurine" RELATED [KEGG COMPOUND:] synonym: "(RS)-coclaurine" EXACT [IntEnz:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)C(CC3=CC=C(O)C=C3)NCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C06348 "KEGG COMPOUND" is_a: CHEBI:23347 [Term] id: CHEBI:38818 name: N-methylcoclaurine relationship: has_functional_parent CHEBI:23347 [Term] id: CHEBI:17041 name: (S)-N-methylcoclaurine alt_id: CHEBI:18768 alt_id: CHEBI:11057 alt_id: CHEBI:430 alt_id: CHEBI:11056 synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(S)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(S)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "(S)-N-methylcoclaurine" EXACT [IntEnz:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)[C@H](CC3=CC=C(O)C=C3)N(C)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3423-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C05176 "KEGG COMPOUND" is_a: CHEBI:38818 [Term] id: CHEBI:16387 name: (R)-N-methylcoclaurine alt_id: CHEBI:10993 alt_id: CHEBI:346 alt_id: CHEBI:10992 alt_id: CHEBI:18677 synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-N-methylcoclaurine" EXACT [IntEnz:] synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "(R)-N-methylcoclaurine" EXACT [IntEnz:] synonym: "(R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [ChEBI:] synonym: "(R)-N-methylcoclaurine" EXACT [ChEBI:] synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)[C@@H](CC3=CC=CC=C3)N(C)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO2/c1-19-9-8-14-11-18(21-2)17(20)12-15(14)16(19)10-13-6-4-3-5-7-13/h3-7,11-12,16,20H,8-10H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5096-70-8 "CAS Registry Number" xref: KEGG COMPOUND:C05243 "KEGG COMPOUND" is_a: CHEBI:38818 [Term] id: CHEBI:17079 name: (S)-3'-hydroxy-N-methylcoclaurine alt_id: CHEBI:11040 alt_id: CHEBI:11678 alt_id: CHEBI:1344 alt_id: CHEBI:19850 synonym: "4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-3'-hydroxy-N-methylcoclaurine" EXACT [IntEnz:] synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" RELATED [IntEnz:] synonym: "(S)-3'-Hydroxy-N-methylcoclaurine" EXACT [KEGG COMPOUND:] synonym: "3'-Hydroxy-N-methyl-(S)-coclaurine" RELATED [KEGG COMPOUND:] synonym: "3'-hydroxy-(S)-N-methylcoclaurine" RELATED [ChEBI:] synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" RELATED [ChEBI:] synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1O)[C@H](CC3=CC(O)=C(O)C=C3)N(C)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05202 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23347 [Term] id: CHEBI:15950 name: (S)-coclaurine alt_id: CHEBI:11062 alt_id: CHEBI:416 synonym: "(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Coclaurine" RELATED [ChemIDplus:] synonym: "(S)-coclaurine" EXACT [IntEnz:] synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(S)-Coclaurine" EXACT [KEGG COMPOUND:] synonym: "1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4298111 "Beilstein Registry Number" xref: ChemIDplus:486-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C06161 "KEGG COMPOUND" is_a: CHEBI:23347 relationship: is_enantiomer_of CHEBI:27482 [Term] id: CHEBI:26533 name: reticuline synonym: "1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H23NO4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:338033 "Beilstein Registry Number" xref: Beilstein:6004801 "Beilstein Registry Number" xref: Beilstein:95672 "Beilstein Registry Number" is_a: CHEBI:24923 is_a: CHEBI:26901 is_a: CHEBI:22750 [Term] id: CHEBI:17428 name: (R)-reticuline alt_id: CHEBI:18707 alt_id: CHEBI:11012 alt_id: CHEBI:354 synonym: "(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-reticuline" RELATED [ChEBI:] synonym: "(R)-(-)-reticuline" RELATED [ChEBI:] synonym: "(R)-reticuline" EXACT [IntEnz:] synonym: "(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" RELATED [KEGG COMPOUND:] synonym: "(R)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1553521 "Beilstein Registry Number" xref: Beilstein:4716908 "Beilstein Registry Number" xref: KEGG COMPOUND:3968-19-2 "CAS Registry Number" xref: KEGG COMPOUND:C05178 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:16718 is_a: CHEBI:26533 [Term] id: CHEBI:16718 name: (S)-reticuline alt_id: CHEBI:12412 alt_id: CHEBI:11070 alt_id: CHEBI:18800 alt_id: CHEBI:441 synonym: "(+)-reticuline" RELATED [ChEBI:] synonym: "(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-(+)-reticuline" RELATED [ChEBI:] synonym: "L-(+)-Reticuline" RELATED [ChemIDplus:] synonym: "Reticline" RELATED [ChemIDplus:] synonym: "(S)-Reticuline" EXACT [KEGG COMPOUND:] synonym: "C19H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4299976 "Beilstein Registry Number" xref: ChemIDplus:485-19-8 "CAS Registry Number" xref: Beilstein:95671 "Beilstein Registry Number" xref: KEGG COMPOUND:C02105 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:17428 is_a: CHEBI:26533 [Term] id: CHEBI:18363 name: reticulinylium alt_id: CHEBI:18872 alt_id: CHEBI:490 alt_id: CHEBI:11143 synonym: "7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dehydroreticuline" RELATED [ChEBI:] synonym: "3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [ChEBI:] synonym: "1,2-Dehydroreticuline" RELATED [KEGG COMPOUND:] synonym: "1,2-Dehydroreticulinium" RELATED [KEGG COMPOUND:] synonym: "3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" RELATED [KEGG COMPOUND:] synonym: "1,2-dehydroreticulinium" RELATED [IntEnz:] synonym: "C19H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=C(CC2=[N+](C)CCC3=C2C=C(O)C(OC)=C3)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06167 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:26533 [Term] id: CHEBI:22754 name: berberine alkaloids synonym: "berberine alkaloid" RELATED [ChEBI:] synonym: "berberines" RELATED [ChEBI:] is_a: CHEBI:38512 is_a: CHEBI:24921 [Term] id: CHEBI:16592 name: (S)-canadine alt_id: CHEBI:18773 alt_id: CHEBI:413 alt_id: CHEBI:11059 alt_id: CHEBI:11055 alt_id: CHEBI:411 alt_id: CHEBI:18764 alt_id: CHEBI:11074 synonym: "(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine" RELATED [KEGG COMPOUND:] synonym: "(S)-Canadine" EXACT [KEGG COMPOUND:] synonym: "(S)-Tetrahydroberberine" RELATED [KEGG COMPOUND:] synonym: "(S)-Tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "(S)-canadine" EXACT [IntEnz:] synonym: "(S)-7,8,13,14-tetrahydroprotoberberine" RELATED [IntEnz:] synonym: "(S)-7,8,13,14-Tetrahydroprotoberberine" RELATED [KEGG COMPOUND:] synonym: "(S)-tetrahydroberberine" RELATED [IntEnz:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=C2C=C5OCOC5=C4)C(OC)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5096-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C03329 "KEGG COMPOUND" xref: KEGG COMPOUND:C05204 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:16512 name: (S)-N-methylcanadine alt_id: CHEBI:429 alt_id: CHEBI:10485 alt_id: CHEBI:18767 alt_id: CHEBI:12414 alt_id: CHEBI:12806 alt_id: CHEBI:15869 alt_id: CHEBI:23304 relationship: has_functional_parent CHEBI:16592 [Term] id: CHEBI:16233 name: (S)-cheilanthifoline alt_id: CHEBI:18774 alt_id: CHEBI:414 alt_id: CHEBI:11061 synonym: "(6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [ChEBI:] synonym: "(S)-cheilanthifoline" EXACT [ChEBI:] synonym: "(6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" RELATED [KEGG COMPOUND:] synonym: "(S)-Cheilanthifoline" EXACT [KEGG COMPOUND:] synonym: "(S)-cheilanthifoline" EXACT [IntEnz:] synonym: "C19H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=C2C=C(O)C(OC)=C4)C5=C(OCO5)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:483-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C05174 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:17129 name: (S)-scoulerine alt_id: CHEBI:442 alt_id: CHEBI:11071 alt_id: CHEBI:18801 alt_id: CHEBI:12413 synonym: "(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol" RELATED [KEGG COMPOUND:] synonym: "(S)-Scoulerine" EXACT [KEGG COMPOUND:] synonym: "(S)-scoulerine" EXACT [IntEnz:] synonym: "(S)-scoulerine" EXACT [ChEBI:] synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=C2C=C(O)C(OC)=C4)C(O)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6451-73-6 "CAS Registry Number" xref: KEGG COMPOUND:C02106 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:18285 name: (S)-stylopine alt_id: CHEBI:18802 alt_id: CHEBI:11073 alt_id: CHEBI:2153 synonym: "(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-stylopine" EXACT [ChEBI:] synonym: "6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [ChEBI:] synonym: "(S)-stylopine" EXACT [IntEnz:] synonym: "(S)-Stylopine" EXACT [KEGG COMPOUND:] synonym: "6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" RELATED [KEGG COMPOUND:] synonym: "Stylopine" RELATED [KEGG COMPOUND:] synonym: "C19H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=CC5=C(OCO5)C=C24)C6=C(OCO6)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:84-39-9 "CAS Registry Number" xref: KEGG COMPOUND:C05175 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:16118 name: berberine alt_id: CHEBI:13893 alt_id: CHEBI:22753 alt_id: CHEBI:41098 alt_id: CHEBI:3066 synonym: "7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium" RELATED [IUPAC:] synonym: "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium" RELATED [ChEBI:] synonym: "9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "Berberin" RELATED [ChemIDplus:] synonym: "berberine" EXACT [IntEnz:] synonym: "BERBERINE" EXACT [MSDchem:] synonym: "Berberine" EXACT [KEGG COMPOUND:] synonym: "Umbellatine" RELATED [KEGG COMPOUND:] synonym: "C20H18NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:2086-83-1 "CAS Registry Number" xref: ChemIDplus:3570374 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2086-83-1 "CAS Registry Number" xref: MSDchem:BER "MSDchem" xref: KEGG COMPOUND:2086-83-1 "CAS Registry Number" xref: KEGG COMPOUND:C00757 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:16096 name: palmatine alt_id: CHEBI:7895 alt_id: CHEBI:14728 alt_id: CHEBI:25833 synonym: "2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium" RELATED [ChemIDplus:] synonym: "O,O-dimethyldemethyleneberberine" RELATED [ChemIDplus:] synonym: "berbericinine" RELATED [ChemIDplus:] synonym: "5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium" RELATED [KEGG COMPOUND:] synonym: "Palmatine" EXACT [KEGG COMPOUND:] synonym: "palmatine" EXACT [IntEnz:] synonym: "C21H22NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1555498 "Beilstein Registry Number" xref: KEGG COMPOUND:3486-67-7 "CAS Registry Number" xref: KEGG COMPOUND:C05315 "KEGG COMPOUND" xref: ChemIDplus:3486-67-7 "CAS Registry Number" is_a: CHEBI:22754 [Term] id: CHEBI:16563 name: tetrahydropalmatine alt_id: CHEBI:26917 alt_id: CHEBI:15223 alt_id: CHEBI:9486 synonym: "(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydropalmatine" EXACT [IntEnz:] synonym: "Tetrahydropalmatine" EXACT [KEGG COMPOUND:] synonym: "C21H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=CC(OC)=C(OC)C=C24)C(OC)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10097-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C02890 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16096 [Term] id: CHEBI:15920 name: columbamine alt_id: CHEBI:23363 alt_id: CHEBI:14014 alt_id: CHEBI:3827 synonym: "2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium" RELATED [ChEBI:] synonym: "columbamine" EXACT [IntEnz:] synonym: "Columbamine" EXACT [KEGG COMPOUND:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=C2C(CC[N+]3=CC4=C(C=CC(OC)=C4OC)C=C23)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3621-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C01795 "KEGG COMPOUND" is_a: CHEBI:22754 [Term] id: CHEBI:17772 name: (S)-tetrahydrocolumbamine alt_id: CHEBI:12085 alt_id: CHEBI:11075 alt_id: CHEBI:2008 alt_id: CHEBI:18803 synonym: "(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "5,8,13,13a-tetrahydrocolumbamine" RELATED [IntEnz:] synonym: "(S)-tetrahydrocolumbamine" EXACT [IntEnz:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol" RELATED [KEGG COMPOUND:] synonym: "(S)-Tetrahydrocolumbamine" EXACT [KEGG COMPOUND:] synonym: "5,8,13,13a-Tetrahydrocolumbamine" RELATED [KEGG COMPOUND:] synonym: "Isocorypalmine" RELATED [KEGG COMPOUND:] synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol" RELATED [ChEBI:] synonym: "(S)-tetrahydrocolumbamine" EXACT [ChEBI:] synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(CN1CCC4=C2C=C(O)C(OC)=C4)C(OC)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:483-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C04118 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15920 [Term] id: CHEBI:28780 name: atherospermidine alt_id: CHEBI:22670 alt_id: CHEBI:2907 synonym: "4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one" RELATED [ChemIDplus:] synonym: "4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one" RELATED [ChemIDplus:] synonym: "Atherospermidine" EXACT [KEGG COMPOUND:] synonym: "C18H11NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1c2OCOc2c3-c4ccccc4C(=O)c5nccc1c35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:318697 "Beilstein Registry Number" xref: ChemIDplus:3912-57-0 "CAS Registry Number" xref: KEGG COMPOUND:3912-57-0 "CAS Registry Number" xref: KEGG COMPOUND:C09347 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:17048 name: nororientaline alt_id: CHEBI:25595 alt_id: CHEBI:7636 alt_id: CHEBI:14669 synonym: "COC1=C(O)C=CC(CC2NCCC3=CC(OC)=C(O)C=C23)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:24921 is_a: CHEBI:24923 [Term] id: CHEBI:28594 name: (S)-nororientaline alt_id: CHEBI:18794 alt_id: CHEBI:437 is_a: CHEBI:17048 [Term] id: CHEBI:38608 name: dibenzazecine alkaloids is_a: CHEBI:38607 is_a: CHEBI:24921 [Term] id: CHEBI:17390 name: allocryptopine alt_id: CHEBI:22358 alt_id: CHEBI:2597 alt_id: CHEBI:13762 synonym: "3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one" RELATED [ChemIDplus:] synonym: "Thalictrimine" RELATED [ChemIDplus:] synonym: "alpha-Allocryptopine" RELATED [ChemIDplus:] synonym: "alpha-Fagarine" RELATED [ChemIDplus:] synonym: "beta-Homochelidonine" RELATED [ChemIDplus:] synonym: "Allocryptopine" EXACT [KEGG COMPOUND:] synonym: "allocryptopine" EXACT [IntEnz:] synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C4OCOC4=C3)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:24240-04-8 "CAS Registry Number" xref: KEGG COMPOUND:485-91-6 "CAS Registry Number" xref: KEGG COMPOUND:C02134 "KEGG COMPOUND" is_a: CHEBI:38608 [Term] id: CHEBI:16415 name: protopine alt_id: CHEBI:14958 alt_id: CHEBI:8591 alt_id: CHEBI:26356 synonym: "4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one" RELATED [ChemIDplus:] synonym: "7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "Corydinine" RELATED [ChemIDplus:] synonym: "Fumarine" RELATED [ChemIDplus:] synonym: "Macleyine" RELATED [ChemIDplus:] synonym: "protopine" EXACT [IntEnz:] synonym: "Protopine" EXACT [KEGG COMPOUND:] synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC2=C(C=C3OCOC3=C2)C(=O)CC4=C(C1)C5=C(OCO5)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:130-86-9 "CAS Registry Number" xref: KEGG COMPOUND:C05189 "KEGG COMPOUND" is_a: CHEBI:38608 [Term] id: CHEBI:17104 name: 6-hydroxyprotopine alt_id: CHEBI:2201 alt_id: CHEBI:12220 alt_id: CHEBI:20732 synonym: "10-hydroxyprotopine" RELATED [IUBMB:] synonym: "6-hydroxy-7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" RELATED [ChEBI:] synonym: "6-Hydroxyprotopine" EXACT [KEGG COMPOUND:] synonym: "6-hydroxyprotopine" EXACT [IntEnz:] synonym: "C20H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc5OCOc25" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05190 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16415 [Term] id: CHEBI:42 name: (+)-pronuciferine synonym: "(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Milthanthine" RELATED [ChemIDplus:] synonym: "N,O-Dimethylcrotonosine" RELATED [ChemIDplus:] synonym: "N-Methylstepharine" RELATED [ChemIDplus:] synonym: "Pronuciferin" RELATED [ChemIDplus:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3(C=CC(=O)C=C3)c4c(OC)c(OC)cc(CCN1C)c24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1549705 "Beilstein Registry Number" xref: ChemIDplus:2128-60-1 "CAS Registry Number" xref: KEGG COMPOUND:2128-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C09611 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:4331 name: dauricine synonym: "4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dauricine" EXACT [KEGG COMPOUND:] synonym: "C38H44N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:524-17-4 "CAS Registry Number" xref: KEGG COMPOUND:524-17-4 "CAS Registry Number" xref: Beilstein:75683 "Beilstein Registry Number" xref: KEGG COMPOUND:C09419 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:5568 name: guattegaumerine synonym: "(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,7'-Demethyldauricine" RELATED [ChemIDplus:] synonym: "7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-" RELATED [ChemIDplus:] synonym: "Dauriciline" RELATED [ChemIDplus:] synonym: "Guattegaumerine" EXACT [KEGG COMPOUND:] synonym: "C36H40N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=C2[C@@H](CC3=CC=C(OC4=C(O)C=CC(C[C@H]5N(C)CCC6=CC(OC)=C(O)C=C56)=C4)C=C3)N(C)CCC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1523406 "Beilstein Registry Number" xref: ChemIDplus:21446-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06511 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:4331 [Term] id: CHEBI:2623 name: amaryllisine synonym: "(3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaryllisine" EXACT [KEGG COMPOUND:] synonym: "C18H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@@H]1C[C@@H]2N3CC[C@]2(C=C1)C4=C(C3)C(OC)=C(OC)C(O)=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1551062 "Beilstein Registry Number" xref: KEGG COMPOUND:6874-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C08516 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:2971 name: backebergine synonym: "6,7-dimethoxyisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Backebergine" EXACT [KEGG COMPOUND:] synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=NC=C2)C=C1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15248-39-2 "CAS Registry Number" xref: KEGG COMPOUND:C09348 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:9509 name: thalicarpine synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:] synonym: "TBL" RELATED [ChemIDplus:] synonym: "Taliblastine" RELATED [ChemIDplus:] synonym: "Thalicarpine" EXACT [KEGG COMPOUND:] synonym: "C41H48N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]6(CC1=CC(OC)=C(OC)C=C1OC2=C(OC)C=C3C(C[C@]4([H])N(C)CCC5=CC(OC)=C(OC)C3=C45)=C2)N(C)CCC7=CC(OC)=C(OC)C=C67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5373-42-2 "CAS Registry Number" xref: KEGG COMPOUND:C09655 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:2444 name: actinodaphnine synonym: "(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Actinodaphine" RELATED [KEGG COMPOUND:] synonym: "Actinodaphnine" EXACT [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3=CC(O)=C(OC)C=C3C4=C1C(CCN2)=CC5=C4OCO5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:517-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C09322 "KEGG COMPOUND" is_a: CHEBI:24921 [Term] id: CHEBI:14027 name: corydaline synonym: "(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" RELATED [IUPAC:] synonym: "2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine" EXACT IUPAC_NAME [IUPAC:] synonym: "corydaline" EXACT [IntEnz:] synonym: "C22H27NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@@H](C)C3=C(CN1CCC4=CC(OC)=C(OC)C=C24)C(OC)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:518-69-4 "CAS Registry Number" xref: Beilstein:96972 "Beilstein Registry Number" is_a: CHEBI:24921 [Term] id: CHEBI:24923 name: isoquinolinols is_a: CHEBI:24922 [Term] id: CHEBI:26901 name: benzyltetrahydroisoquinolines is_a: CHEBI:24922 [Term] id: CHEBI:16804 name: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:363 alt_id: CHEBI:364 alt_id: CHEBI:11019 alt_id: CHEBI:18716 synonym: "1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline" RELATED [ChemIDplus:] synonym: "1BnTIQ" RELATED [ChemIDplus:] synonym: "rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(R,S)-Tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:] synonym: "(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [IntEnz:] synonym: "C16H17N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CC2=CC=CC=C2C(CC3=CC=CC=C3)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:19716-56-4 "CAS Registry Number" xref: KEGG COMPOUND:C05201 "KEGG COMPOUND" is_a: CHEBI:26901 [Term] id: CHEBI:15979 name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline alt_id: CHEBI:12604 alt_id: CHEBI:21748 alt_id: CHEBI:7305 alt_id: CHEBI:7304 synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [ChEBI:] synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [IntEnz:] synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" RELATED [KEGG COMPOUND:] synonym: "C17H19N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:178433 "Beilstein Registry Number" xref: Beilstein:84966 "Beilstein Registry Number" xref: KEGG COMPOUND:C05314 "KEGG COMPOUND" is_a: CHEBI:26901 [Term] id: CHEBI:48351 name: (R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline synonym: "(1R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@H]1Cc3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8038100 "Beilstein Registry Number" is_a: CHEBI:15979 relationship: is_enantiomer_of CHEBI:48352 [Term] id: CHEBI:48352 name: (S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline synonym: "(1S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H19N" RELATED FORMULA [ChEBI:] synonym: "CN1CCc2ccccc2[C@@H]1Cc3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:8038099 "Beilstein Registry Number" is_a: CHEBI:15979 relationship: is_enantiomer_of CHEBI:48351 [Term] id: CHEBI:39484 name: (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [ChEBI:] synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [MSDchem:] synonym: "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" RELATED [MSDchem:] synonym: "C20H22FN3O2" RELATED FORMULA [MSDchem:] synonym: "N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1/f/h23H2" RELATED InChI [ChEBI:] xref: MSDchem:008 "MSDchem" is_a: CHEBI:24922 [Term] id: CHEBI:43561 name: N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide synonym: "N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide" RELATED [ChemIDplus:] synonym: "N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE" RELATED [MSDchem:] synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "CNCCNS(=O)(=O)c1cccc2cnccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:6337250 "Beilstein Registry Number" xref: ChemIDplus:84478-11-5 "CAS Registry Number" xref: MSDchem:IQS "MSDchem" is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:47495 name: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide synonym: "N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE" RELATED [MSDchem:] synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:] synonym: "[H]C(CNCCNS(=O)(=O)c1cccc2cnccc12)=Cc3ccc(Br)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2" RELATED InChI [ChEBI:] xref: MSDchem:IQB "MSDchem" is_a: CHEBI:24922 is_a: CHEBI:35358 [Term] id: CHEBI:40634 name: (1R)-1-\{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl\}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol is_a: CHEBI:48276 is_a: CHEBI:24922 [Term] id: CHEBI:41928 name: 3,4-dihydro-5-methylisoquinolinone alt_id: CHEBI:33072 alt_id: CHEBI:41924 synonym: "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" RELATED [ChEBI:] synonym: "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" RELATED [MSDchem:] synonym: "C10H11NO" RELATED FORMULA [ChEBI:] synonym: "CC1=C2CCNC(=O)C2=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] xref: Beilstein:8200799 "Beilstein Registry Number" xref: MSDchem:DHQ "MSDchem" is_a: CHEBI:24922 [Term] id: CHEBI:8713 name: quinapril synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Quinapril" EXACT [KEGG COMPOUND:] synonym: "Quinaprilum" RELATED [ChemIDplus:] synonym: "quinapril" RELATED INN [ChemIDplus:] synonym: "C25H30N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=C(C[C@H]2C(O)=O)C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:85441-61-8 "CAS Registry Number" xref: KEGG COMPOUND:85441-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C07398 "KEGG COMPOUND" xref: KEGG DRUG:D03752 "KEGG DRUG" xref: DrugBank:DB00881 "DrugBank" is_a: CHEBI:35457 is_a: CHEBI:24922 relationship: is_part_of CHEBI:8714 [Term] id: CHEBI:26373 name: pteridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:23792 name: dihydroxypteridines is_a: CHEBI:26373 [Term] id: CHEBI:16489 name: lumazine alt_id: CHEBI:916 alt_id: CHEBI:11444 alt_id: CHEBI:19358 synonym: "1H,3H-pteridine-2,4-dione" RELATED [IUBMB:] synonym: "pteridine-2,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-Dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "Lumazine" EXACT [KEGG COMPOUND:] synonym: "2,4-dihydroxypteridine" RELATED [IntEnz:] synonym: "C6H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=NC2=C(N=CC=N2)C(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:487-21-8 "CAS Registry Number" xref: KEGG COMPOUND:C03212 "KEGG COMPOUND" is_a: CHEBI:23792 [Term] id: CHEBI:27581 name: 7-hydroxy-6-methyl-8-ribityllumazine alt_id: CHEBI:2265 alt_id: CHEBI:20790 relationship: has_functional_parent CHEBI:16489 [Term] id: CHEBI:20772 name: dihydroxypterins is_a: CHEBI:23792 is_a: CHEBI:26375 [Term] id: CHEBI:28174 name: 6-(1,2,3-trihydroxypropyl)-7,8-dihydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:19459 alt_id: CHEBI:1005 is_a: CHEBI:25500 is_a: CHEBI:30436 is_a: CHEBI:20772 [Term] id: CHEBI:28370 name: 6-pyruvoyl-7,8-dihydroxypterin alt_id: CHEBI:1006 alt_id: CHEBI:19460 is_a: CHEBI:20772 [Term] id: CHEBI:16713 name: 2-aminopteridine-4,7-diol alt_id: CHEBI:1000 alt_id: CHEBI:11508 alt_id: CHEBI:19453 synonym: "2-aminopteridine-4,7-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4,7-dihydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "Isoxanthopterin" RELATED [KEGG COMPOUND:] synonym: "2-amino-4,7-dihydroxypteridine" RELATED [IntEnz:] synonym: "C6H5N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=CC(O)=N2)C(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:529-69-1 "CAS Registry Number" xref: KEGG COMPOUND:C03975 "KEGG COMPOUND" is_a: CHEBI:23792 [Term] id: CHEBI:26375 name: pterins is_a: CHEBI:26373 [Term] id: CHEBI:26374 name: pterin synonym: "4-oxopterin" RELATED [ChemIDplus:] synonym: "pteridoxamine" RELATED [ChemIDplus:] synonym: "pterin" EXACT [ChemIDplus:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: ChEBI:C00715 "KEGG COMPOUND" is_a: CHEBI:26375 [Term] id: CHEBI:18265 name: 2-aminopteridin-4-ol alt_id: CHEBI:11513 synonym: "2-aminopteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-hydroxypteridine" RELATED [IntEnz:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nccnc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h12H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: Beilstein:910525 "Beilstein Registry Number" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:44992 relationship: is_tautomer_of CHEBI:37105 [Term] id: CHEBI:44992 name: 2-aminopteridin-4(3H)-one alt_id: CHEBI:8627 alt_id: CHEBI:44990 synonym: "2-Amino-4-oxopteridine" RELATED [KEGG COMPOUND:] synonym: "2-amino-4(3H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-aminopteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pterin" RELATED [KEGG COMPOUND:] synonym: "PTERINE" RELATED [MSDchem:] synonym: "C6H5N5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=Nc2nccnc2C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:150294 "Beilstein Registry Number" xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: KEGG COMPOUND:2236-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C00715 "KEGG COMPOUND" xref: MSDchem:PE0 "MSDchem" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:18265 relationship: is_tautomer_of CHEBI:37105 [Term] id: CHEBI:37105 name: 2-aminopteridin-4(1H)-one synonym: "2-amino-1H-pteridin-4-one" RELATED [ChemIDplus:] synonym: "2-amino-4(1H)-pteridinone" RELATED [ChemIDplus:] synonym: "2-aminopteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5N5O" RELATED FORMULA [ChEBI:] synonym: "NC1=NC(=O)c2nccnc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h10H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2236-60-4 "CAS Registry Number" xref: Beilstein:976851 "Beilstein Registry Number" is_a: CHEBI:26374 relationship: is_tautomer_of CHEBI:44992 relationship: is_tautomer_of CHEBI:18265 [Term] id: CHEBI:37445 name: folates alt_id: CHEBI:24076 alt_id: CHEBI:24074 def: "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamate units." [] synonym: "folates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26375 [Term] id: CHEBI:23743 name: dihydrofolates is_a: CHEBI:37445 [Term] id: CHEBI:15634 name: 10-formyldihydrofolic acid alt_id: CHEBI:11303 alt_id: CHEBI:19107 alt_id: CHEBI:697 synonym: "10-formyl-7,8-dihydrofolate" RELATED [ChEBI:] synonym: "N-(10-formyl-7,8-dihydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-formyldihydrofolic acid" EXACT [IntEnz:] synonym: "10-Formyldihydrofolate" RELATED [KEGG COMPOUND:] synonym: "C20H21N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(CC1=NC2=C(NC1)N=C(N)NC2=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1/f/h22,24,26,29,33H,21H2" RELATED InChI [ChEBI:] xref: Beilstein:70909 "Beilstein Registry Number" xref: ChemIDplus:28459-40-7 "CAS Registry Number" xref: KEGG COMPOUND:C03204 "KEGG COMPOUND" is_a: CHEBI:23743 [Term] id: CHEBI:15633 name: dihydrofolic acid alt_id: CHEBI:4564 alt_id: CHEBI:20768 alt_id: CHEBI:14150 alt_id: CHEBI:12245 synonym: "N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(7,8-dihydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "7,8-Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "7,8-Dihydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "Dihydrofolate" RELATED [KEGG COMPOUND:] synonym: "Dihydrofolic acid" EXACT [KEGG COMPOUND:] synonym: "C19H21N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4033-27-6 "CAS Registry Number" xref: KEGG COMPOUND:C00415 "KEGG COMPOUND" is_a: CHEBI:23743 [Term] id: CHEBI:26907 name: tetrahydrofolates is_a: CHEBI:37445 [Term] id: CHEBI:20506 name: 5,6,7,8-tetrahydrofolic acid synonym: "5,6,7,8-tetrahydrofolic acid" EXACT [ChemIDplus:] synonym: "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "THF" RELATED [ChEBI:] synonym: "tetrahydrofolate" RELATED [ChEBI:] synonym: "tetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "C19H23N7O6" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(NC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1/f/h22,24,26-27,31H,20H2" RELATED InChI [ChEBI:] xref: Beilstein:101189 "Beilstein Registry Number" xref: ChemIDplus:135-16-0 "CAS Registry Number" xref: ChEBI:C00101 "KEGG COMPOUND" is_a: CHEBI:26907 [Term] id: CHEBI:15635 name: (6S)-5,6,7,8-tetrahydrofolic acid alt_id: CHEBI:10931 alt_id: CHEBI:46069 alt_id: CHEBI:18606 alt_id: CHEBI:12075 alt_id: CHEBI:15220 alt_id: CHEBI:9482 synonym: "(6S)-5,6,7,8-tetrahydropteroylglutamate" RELATED [ChEBI:] synonym: "(6S)-H4folate" RELATED [JCBN:] synonym: "N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(6S)-5,6,7,8-TETRAHYDROFOLATE" RELATED [MSDchem:] synonym: "(6S)-5,6,7,8-tetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-tetrahydrofolate" RELATED [ChEBI:] synonym: "(6S)-THFA" RELATED [KEGG COMPOUND:] synonym: "(6S)-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "(6S)-Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "THF" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "Tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "C19H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1/f/h22,24,26-27,31H,20H2" RELATED InChI [ChEBI:] xref: Beilstein:101190 "Beilstein Registry Number" xref: ChemIDplus:135-16-0 "CAS Registry Number" xref: MSDchem:THG "MSDchem" xref: KEGG COMPOUND:135-16-0 "CAS Registry Number" xref: KEGG COMPOUND:C00101 "KEGG COMPOUND" is_a: CHEBI:20506 [Term] id: CHEBI:25345 name: methyltetrahydrofolates is_a: CHEBI:26907 [Term] id: CHEBI:20612 name: 5-methyltetrahydrofolates is_a: CHEBI:25345 [Term] id: CHEBI:18608 name: (6S)-5-methyltetrahydrofolate is_a: CHEBI:20612 [Term] id: CHEBI:25297 name: methylenetetrahydrofolates synonym: "methylenetetrahydrofolate" RELATED [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:20502 name: 5,10-methylenetetrahydrofolic acid synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(N3CN(CC3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1/f/h22-23,25,28,32H,21H2" RELATED InChI [ChEBI:] xref: Beilstein:72305 "Beilstein Registry Number" is_a: CHEBI:25297 relationship: is_conjugate_acid_of CHEBI:12071 [Term] id: CHEBI:1989 name: (6R)-5,10-methylenetetrahydrofolic acid synonym: "(6R)-5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylene-THF" RELATED [KEGG COMPOUND:] synonym: "5,10-Methylenetetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-methylenetetrahydrofolic acid" RELATED [ChemIDplus:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H23N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CNC3=C(N1CN(C2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1/f/h22-23,25,28,32H,21H2" RELATED InChI [ChEBI:] xref: ChemIDplus:3432-99-3 "CAS Registry Number" xref: KEGG COMPOUND:3432-99-3 "CAS Registry Number" xref: Beilstein:5467239 "Beilstein Registry Number" xref: KEGG COMPOUND:C00143 "KEGG COMPOUND" is_a: CHEBI:20502 relationship: is_conjugate_acid_of CHEBI:15636 [Term] id: CHEBI:15638 name: (6R)-5,10-methenyltetrahydrofolic acid alt_id: CHEBI:1987 alt_id: CHEBI:12069 alt_id: CHEBI:12068 synonym: "(6R)-5,10-CH(+)-H4folate" RELATED [JCBN:] synonym: "5,10-methenyltetrahydropteroylglutamate" RELATED [ChemIDplus:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Anhydroleucovorin" RELATED [ChemIDplus:] synonym: "5,10-Methenyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5,10-methenyltetrahydrofolic acid" RELATED [IntEnz:] synonym: "C20H22N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CNC3=C(C(=O)NC(N)=N3)[N+]1=CN(C2)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1/fC20H22N7O6/h22-23,25,28,32H,21H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:6184059 "Beilstein Registry Number" xref: ChemIDplus:7444-29-3 "CAS Registry Number" xref: KEGG COMPOUND:C00445 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1989 [Term] id: CHEBI:12071 name: 5,10-methylenetetrahydrofolate(2-) synonym: "5,10-methylenetetrahydrofolate" RELATED [IntEnz:] synonym: "N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "N(5),N(10)-methylenetetrahydrofolate" RELATED [IntEnz:] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(N3CN(CC3CN2)c4ccc(cc4)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1/fC20H21N7O6/h22-23,25H,21H2/q-2" RELATED InChI [ChEBI:] relationship: is_conjugate_base_of CHEBI:20502 is_a: CHEBI:25297 [Term] id: CHEBI:15636 name: (6R)-5,10-methylenetetrahydrofolate(2-) alt_id: CHEBI:10925 alt_id: CHEBI:18602 synonym: "(6R)-5,10-CH2-H4folate" RELATED [JCBN:] synonym: "N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate" RELATED [ChEBI:] synonym: "N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-5,10-methylenetetrahydrofolate" RELATED [IntEnz:] synonym: "C20H21N7O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CNC3=C(N1CN(C2)c4ccc(cc4)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1/fC20H21N7O6/h22-23,25H,21H2/q-2" RELATED InChI [ChEBI:] xref: Beilstein:5468618 "Beilstein Registry Number" relationship: is_conjugate_base_of CHEBI:1989 is_a: CHEBI:12071 [Term] id: CHEBI:24099 name: formyltetrahydrofolic acid synonym: "C20H23N7O7" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:15640 name: 5-formyltetrahydrofolic acid alt_id: CHEBI:12127 alt_id: CHEBI:18607 alt_id: CHEBI:2057 synonym: "(6S)-5-HCO-H4folate" RELATED [JCBN:] synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(6S)-5-formyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "5-formyltetrahydrofolic acid" EXACT [IntEnz:] synonym: "(6S)-5-formyltetrahydrofolate" RELATED [ChEBI:] synonym: "folinate" RELATED [ChEBI:] synonym: "5-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "Folinic acid" RELATED [KEGG COMPOUND:] synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" RELATED [KEGG COMPOUND:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1/f/h23-24,26,29,33H,21H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:58-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C03479 "KEGG COMPOUND" is_a: CHEBI:24099 [Term] id: CHEBI:15637 name: 10-formyltetrahydrofolic acid alt_id: CHEBI:11304 alt_id: CHEBI:698 alt_id: CHEBI:19109 alt_id: CHEBI:19108 synonym: "(6S)-10-HCO-H4folate" RELATED [JCBN:] synonym: "10-FTHF" RELATED [ChemIDplus:] synonym: "10-formyltetrahydropteroylglutamic acid" RELATED [ChemIDplus:] synonym: "N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "10-formyltetrahydrofolic acid" EXACT [IntEnz:] synonym: "10-Formyl-THF" RELATED [KEGG COMPOUND:] synonym: "10-Formyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "C20H23N7O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1/f/h22,24,26,29,33H,21H2" RELATED InChI [ChEBI:] xref: Beilstein:101559 "Beilstein Registry Number" xref: KEGG COMPOUND:C00234 "KEGG COMPOUND" xref: ChemIDplus:2800-34-2 "CAS Registry Number" is_a: CHEBI:24099 [Term] id: CHEBI:24085 name: formimidoyltetrahydrofolic acid synonym: "C20H24N8O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:26907 [Term] id: CHEBI:15639 name: 5-formimidoyltetrahydrofolic acid alt_id: CHEBI:2056 alt_id: CHEBI:18603 alt_id: CHEBI:12126 synonym: "N-(5-formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "5-Formimidoyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5-Formiminotetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "(6R)-5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "5-formiminotetrahydrofolate" RELATED [ChEBI:] synonym: "5-formimidoyltetrahydrofolic acid" EXACT [IntEnz:] synonym: "C20H24N8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N(C=N)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00664 "KEGG COMPOUND" is_a: CHEBI:24085 [Term] id: CHEBI:30436 name: tetrahydropterins alt_id: CHEBI:26918 alt_id: CHEBI:13613 synonym: "tetrahydropteridines" RELATED [ChEBI:] synonym: "a 5,6,7,8-tetrahydropteridine" RELATED [IntEnz:] is_a: CHEBI:26375 [Term] id: CHEBI:28155 name: 6-(erythro-1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydropterin alt_id: CHEBI:19458 alt_id: CHEBI:1004 is_a: CHEBI:30436 is_a: CHEBI:25500 [Term] id: CHEBI:17804 name: 6-pyruvoyltetrahydropterin alt_id: CHEBI:20757 alt_id: CHEBI:12234 alt_id: CHEBI:12235 alt_id: CHEBI:2235 alt_id: CHEBI:12236 synonym: "1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [ChEBI:] synonym: "dyspropterin" RELATED [ChEBI:] synonym: "6-pyruvoyl-5,6,7,8-tetrahydropterin" RELATED [IntEnz:] synonym: "6-pyruvoyl-tetrahydropterin" RELATED [IntEnz:] synonym: "6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "6-Pyruvoyl-5,6,7,8-tetrahydropterin" RELATED [KEGG COMPOUND:] synonym: "6-Pyruvoyltetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "6-pyruvoyltetrahydropterin" EXACT [IntEnz:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:89687-39-8 "CAS Registry Number" xref: KEGG COMPOUND:C03684 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:15642 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin alt_id: CHEBI:10926 alt_id: CHEBI:18604 alt_id: CHEBI:254 synonym: "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [IntEnz:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [ChEBI:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [KEGG COMPOUND:] synonym: "C9H14N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2(O)N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06486 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:15372 name: 5,6,7,8-tetrahydrobiopterin alt_id: CHEBI:9480 alt_id: CHEBI:12074 alt_id: CHEBI:15219 alt_id: CHEBI:26902 synonym: "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4" RELATED [ChemIDplus:] synonym: "BH4" RELATED [ChEBI:] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-Tetrahydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "Tetrahydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone" RELATED [ChEBI:] synonym: "C9H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNC2=C(N1)C(=O)NC(N)=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] xref: ChemIDplus:17528-72-2 "CAS Registry Number" xref: Beilstein:544742 "Beilstein Registry Number" xref: KEGG COMPOUND:17528-72-2 "CAS Registry Number" xref: KEGG COMPOUND:C00272 "KEGG COMPOUND" is_a: CHEBI:30436 is_a: CHEBI:22881 is_a: CHEBI:26348 is_a: CHEBI:23354 [Term] id: CHEBI:15374 name: 4a-hydroxytetrahydrobiopterin alt_id: CHEBI:10740 alt_id: CHEBI:12053 synonym: "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4a-hydroxytetrahydrobiopterin" EXACT [IntEnz:] synonym: "C9H15N5O4" RELATED FORMULA [ChEBI:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)" RELATED InChI [ChEBI:] xref: ChemIDplus:70110-58-6 "CAS Registry Number" relationship: has_functional_parent CHEBI:15372 [Term] id: CHEBI:17248 name: 6-lactoyl-5,6,7,8-tetrahydropterin alt_id: CHEBI:20738 alt_id: CHEBI:2207 alt_id: CHEBI:12222 synonym: "2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "6-1'-Oxo-2'-hydroxypropyl tetrahydropterin" RELATED [ChemIDplus:] synonym: "6-Lactoyltetrahydropterin" RELATED [ChemIDplus:] synonym: "6-Lactoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:] synonym: "6-lactoyltetrahydropterin" RELATED [IntEnz:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] xref: ChemIDplus:33405-80-0 "CAS Registry Number" xref: KEGG COMPOUND:C04244 "KEGG COMPOUND" is_a: CHEBI:30436 [Term] id: CHEBI:16095 name: sepiapterin alt_id: CHEBI:9113 alt_id: CHEBI:15080 alt_id: CHEBI:26647 synonym: "1-(2-amino-7,8-dihydro-4-hydroxypteridine-6-yl)-2-hydroxypropan-1-one" RELATED [IUBMB:] synonym: "2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one" RELATED [ChEBI:] synonym: "2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sepiapterin" EXACT [KEGG COMPOUND:] synonym: "sepiapterin" EXACT [IntEnz:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=NC2=C(NC1)N=C(N)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17094-01-8 "CAS Registry Number" xref: KEGG COMPOUND:C00835 "KEGG COMPOUND" is_a: CHEBI:26375 [Term] id: CHEBI:40856 name: 2-amino-6-\{[(4-carboxyphenyl)amino]methyl\}-4-hydroxypteridin-1-ium alt_id: CHEBI:40849 alt_id: CHEBI:37053 synonym: "2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM" RELATED [MSDchem:] synonym: "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "PTERIC ACID" RELATED [MSDchem:] synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:] synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1/fC14H13N6O3/h19,21-22H,15H2/q+1" RELATED InChI [ChEBI:] xref: MSDchem:APT "MSDchem" relationship: is_conjugate_acid_of CHEBI:27623 is_a: CHEBI:26375 [Term] id: CHEBI:25500 name: neopterins is_a: CHEBI:26375 [Term] id: CHEBI:17001 name: 7,8-dihydroneopterin alt_id: CHEBI:1001 alt_id: CHEBI:11510 alt_id: CHEBI:19454 alt_id: CHEBI:30567 alt_id: CHEBI:44427 synonym: "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "Dihydroneopterin" RELATED [KEGG COMPOUND:] synonym: "2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine" RELATED [IntEnz:] synonym: "7,8-Dihydroneopterin" EXACT [ChemIDplus:] synonym: "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" RELATED [MSDchem:] synonym: "C9H13N5O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)CO)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1/f/h11,14H,10H2" RELATED InChI [ChEBI:] xref: Beilstein:2291612 "Beilstein Registry Number" xref: Beilstein:7096689 "Beilstein Registry Number" xref: KEGG COMPOUND:C04874 "KEGG COMPOUND" xref: ChemIDplus:1218-98-0 "CAS Registry Number" xref: Beilstein:8572370 "Beilstein Registry Number" xref: MSDchem:NPR "MSDchem" is_a: CHEBI:38797 is_a: CHEBI:25500 [Term] id: CHEBI:28670 name: neopterin alt_id: CHEBI:25499 alt_id: CHEBI:7511 is_a: CHEBI:25500 [Term] id: CHEBI:38797 name: dihydropterins is_a: CHEBI:26375 [Term] id: CHEBI:17083 name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol alt_id: CHEBI:19456 alt_id: CHEBI:11511 alt_id: CHEBI:1003 synonym: "2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" RELATED [IntEnz:] synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "C7H9N5O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(O)=C2N=C(CO)CNC2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01300 "KEGG COMPOUND" is_a: CHEBI:38797 [Term] id: CHEBI:15643 name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin alt_id: CHEBI:18605 alt_id: CHEBI:255 alt_id: CHEBI:10927 synonym: "(6R)-2-amino-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [ChEBI:] synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [KEGG COMPOUND:] synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [IntEnz:] synonym: "C9H12N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06487 "KEGG COMPOUND" is_a: CHEBI:38797 [Term] id: CHEBI:15375 name: 7,8-dihydrobiopterin alt_id: CHEBI:12244 alt_id: CHEBI:14144 alt_id: CHEBI:4555 alt_id: CHEBI:2250 alt_id: CHEBI:20767 synonym: "2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-Dihydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(N)=NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02953 "KEGG COMPOUND" is_a: CHEBI:22881 is_a: CHEBI:38797 [Term] id: CHEBI:20680 name: 6,7-dihydrobiopterin synonym: "2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dihydrobiopterin" EXACT [KEGG COMPOUND:] synonym: "6,7-dihydrobiopterin" EXACT [ChEBI:] synonym: "Dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "Quinoid-dihydrobiopterin" RELATED [KEGG COMPOUND:] synonym: "dihydrobiopterin" RELATED [IntEnz:] synonym: "q-dihydrobiopterin" RELATED [ChEBI:] synonym: "quinoid-dihydrobiopterin" RELATED [ChEBI:] synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:] xref: ChEBI:C00268 "KEGG COMPOUND" is_a: CHEBI:38797 is_a: CHEBI:22881 [Term] id: CHEBI:22881 name: biopterins is_a: CHEBI:26375 [Term] id: CHEBI:15373 name: biopterin alt_id: CHEBI:22880 alt_id: CHEBI:13904 alt_id: CHEBI:3107 synonym: "2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [ChEBI:] synonym: "biopterin" EXACT [IntEnz:] synonym: "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" RELATED [KEGG COMPOUND:] synonym: "Biopterin" EXACT [KEGG COMPOUND:] synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(O)C1=NC2=C(N=C1)N=C(N)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06313 "KEGG COMPOUND" is_a: CHEBI:22881 is_a: CHEBI:23354 [Term] id: CHEBI:28889 name: 5,6,7,8-tetrahydropteridine alt_id: CHEBI:9487 alt_id: CHEBI:12077 alt_id: CHEBI:20507 synonym: "5,6,7,8-tetrahydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydropteridine" RELATED [IntEnz:] synonym: "5,6,7,8-Tetrahydropteridine" EXACT [KEGG COMPOUND:] synonym: "Tetrahydropteridine" RELATED [KEGG COMPOUND:] synonym: "5,6,7,8-tetrahydropteridine" EXACT [IntEnz:] synonym: "C6H8N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CNc2ncncc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:10593-78-9 "CAS Registry Number" xref: Beilstein:134888 "Beilstein Registry Number" xref: KEGG COMPOUND:C05650 "KEGG COMPOUND" is_a: CHEBI:26373 is_a: CHEBI:23357 [Term] id: CHEBI:17953 name: xanthopterin-B2 alt_id: CHEBI:27326 alt_id: CHEBI:10065 alt_id: CHEBI:15322 synonym: "6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one" RELATED [KEGG COMPOUND:] synonym: "Xanthopterin-B2" EXACT [KEGG COMPOUND:] synonym: "xanthopterin-B2" EXACT [IntEnz:] synonym: "C9H10N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)C1=NC2=C(NC1)NC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14331-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C02333 "KEGG COMPOUND" is_a: CHEBI:26373 [Term] id: CHEBI:44185 name: methotrexate alt_id: CHEBI:44183 alt_id: CHEBI:6837 synonym: "METHOTREXATE" EXACT [MSDchem:] synonym: "N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid" RELATED [MSDchem:] synonym: "4-amino-10-methylfolic acid" RELATED [ChemIDplus:] synonym: "4-amino-N(10)-methylpteroylglutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid" RELATED [NIST Chemistry WebBook:] synonym: "MTX" RELATED [ChemIDplus:] synonym: "Methotrexate" EXACT [KEGG COMPOUND:] synonym: "C20H22N8O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/f/h25,29,32H,21-22H2" RELATED InChI [ChEBI:] xref: KEGG DRUG:D00142 "KEGG DRUG" xref: MSDchem:MTX "MSDchem" xref: ChemIDplus:59-05-2 "CAS Registry Number" xref: KEGG COMPOUND:59-05-2 "CAS Registry Number" xref: NIST Chemistry WebBook:59-05-2 "CAS Registry Number" xref: Beilstein:70669 "Beilstein Registry Number" xref: KEGG COMPOUND:C01937 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:35842 is_a: CHEBI:26373 [Term] id: CHEBI:30156 name: 6,7-dihydropteridine alt_id: CHEBI:4580 alt_id: CHEBI:12184 synonym: "6,7-dihydropteridine" EXACT IUPAC_NAME [IUPAC:] synonym: "6,7-Dihydropteridine" EXACT [KEGG COMPOUND:] synonym: "Dihydropteridine" RELATED [KEGG COMPOUND:] synonym: "6,7-dihydropteridine" EXACT [IntEnz:] synonym: "C6H6N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1CN=C2N=CN=CC2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05649 "KEGG COMPOUND" is_a: CHEBI:26373 [Term] id: CHEBI:26513 name: quinolines is_a: CHEBI:27171 [Term] id: CHEBI:23765 name: quinolones is_a: CHEBI:26513 [Term] id: CHEBI:20114 name: 3-methylquinolin-2(1H)-one synonym: "3-Methyl-2-oxo-1,2-dihydroquinoline" RELATED [UM-BBD:] synonym: "3-methyl-2-quinolone" RELATED [ChEBI:] synonym: "3-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [UM-BBD:] synonym: "CC1=Cc2ccccc2NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1525910 "Beilstein Registry Number" xref: UM-BBD:2721-59-7 "CAS Registry Number" xref: ChEBI:c0071 "UM-BBD compID" is_a: CHEBI:23765 [Term] id: CHEBI:17143 name: 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one alt_id: CHEBI:2000 alt_id: CHEBI:12079 alt_id: CHEBI:20509 alt_id: CHEBI:20512 synonym: "CC1=CC2=C(NC1=O)C=CC(O)C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:] is_a: CHEBI:23765 is_a: CHEBI:26507 [Term] id: CHEBI:16937 name: 5,6-dihydroxy-3-methylquinolin-2(1H)-one alt_id: CHEBI:2001 alt_id: CHEBI:20513 alt_id: CHEBI:12080 synonym: "5,6-dihydroxy-3-methylquinolin-2(1H)-one" EXACT [ChEBI:] synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" RELATED [IntEnz:] synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=CC2=C(NC1=O)C=CC(O)=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06725 "KEGG COMPOUND" xref: ChEBI:c0073 "UM-BBD compID" is_a: CHEBI:26507 is_a: CHEBI:23765 [Term] id: CHEBI:20722 name: 6-hydroxy-3-methylquinolin-2(1H)-one is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:18289 name: quinolin-2(1H)-one alt_id: CHEBI:26500 alt_id: CHEBI:15002 alt_id: CHEBI:44584 alt_id: CHEBI:850 synonym: "2-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "2-quinolone" RELATED [ChEBI:] synonym: "alpha-Quinolone" RELATED [NIST Chemistry WebBook:] synonym: "Carbostyril" RELATED [ChemIDplus:] synonym: "o-Aminocinnamic acid lactam" RELATED [ChemIDplus:] synonym: "quinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-2(1H)-one" EXACT [IntEnz:] synonym: "QUINOLIN-2(1H)-ONE" EXACT [MSDchem:] synonym: "2(1H)-Quinolinone" RELATED [KEGG COMPOUND:] synonym: "Quinolin-2(1H)-one" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1Nc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:2855 "Beilstein Registry Number" xref: NIST Chemistry WebBook:59-31-4 "CAS Registry Number" xref: MSDchem:OCH "MSDchem" xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C06415 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:16365 is_a: CHEBI:23765 [Term] id: CHEBI:16569 name: 3-hydroxyquinolin-4(1H)-one alt_id: CHEBI:1514 alt_id: CHEBI:11801 synonym: "3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Hydroxy-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-1H-quinolin-4-one" RELATED [IntEnz:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CNc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1526157 "Beilstein Registry Number" xref: KEGG COMPOUND:C11503 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:28788 is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:48986 name: 4-methylquinolin-2(1H)-one synonym: "2(1H)-Lepidinone" RELATED [ChemIDplus:] synonym: "4-methyl-2-quinolone" RELATED [ChEBI:] synonym: "4-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CC(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1525906 "Beilstein Registry Number" xref: ChemIDplus:607-66-9 "CAS Registry Number" is_a: CHEBI:23765 [Term] id: CHEBI:48987 name: 7-hydroxyquinolin-2(1H)-one synonym: "7-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "Oc1ccc2C=CC(=O)Nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:5506282 "Beilstein Registry Number" is_a: CHEBI:38775 is_a: CHEBI:23765 [Term] id: CHEBI:48988 name: 8-hydroxyquinolin-2(1H)-one synonym: "8-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "8-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2C=CC(=O)Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:472106 "Beilstein Registry Number" is_a: CHEBI:38775 is_a: CHEBI:23765 [Term] id: CHEBI:48989 name: 8-methylquinolin-2(1H)-one synonym: "8-methyl-2-quinolone" RELATED [ChEBI:] synonym: "8-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9NO" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2C=CC(=O)Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1525895 "Beilstein Registry Number" is_a: CHEBI:23765 [Term] id: CHEBI:48990 name: 8-chloroquinolin-2(1H)-one synonym: "8-chloro-2-quinolone" RELATED [ChEBI:] synonym: "8-chloroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1cccc2C=CC(=O)Nc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:1526636 "Beilstein Registry Number" is_a: CHEBI:23765 is_a: CHEBI:36683 [Term] id: CHEBI:48995 name: 5-hydroxyquinolin-2(1H)-one synonym: "5-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2NC(=O)C=Cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1450346 "Beilstein Registry Number" is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:48996 name: 6-hydroxyquinolin-2(1H)-one synonym: "6-hydroxy-2-quinolone" RELATED [ChEBI:] synonym: "6-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2NC(=O)C=Cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:1450010 "Beilstein Registry Number" xref: ChemIDplus:19315-93-6 "CAS Registry Number" is_a: CHEBI:23765 is_a: CHEBI:38775 [Term] id: CHEBI:2438 name: acrophylline synonym: "7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrophylline" EXACT [KEGG COMPOUND:] synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=C1)C(=O)C3=C(OC=C3)N2C\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18904-40-0 "CAS Registry Number" xref: KEGG COMPOUND:C10634 "KEGG COMPOUND" is_a: CHEBI:23765 [Term] id: CHEBI:26509 name: quinoline alkaloids is_a: CHEBI:26513 is_a: CHEBI:22315 [Term] id: CHEBI:27656 name: camptothecin alt_id: CHEBI:22997 alt_id: CHEBI:3343 is_a: CHEBI:26509 [Term] id: CHEBI:2435 name: acronidine synonym: "5,11-dimethoxy-3,3-dimethyl-3H-furo[2,3-b]pyrano[3,2-f]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronidine" EXACT [KEGG COMPOUND:] synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=NC3=C(C=CO3)C(OC)=C2C4=C1OC(C)(C)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:308868 "Beilstein Registry Number" xref: KEGG COMPOUND:518-68-3 "CAS Registry Number" xref: KEGG COMPOUND:C10629 "KEGG COMPOUND" is_a: CHEBI:26509 [Term] id: CHEBI:2436 name: acronycidine synonym: "4,5,7,8-tetramethoxyfuro[2,3-b]quinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronycidine" EXACT [KEGG COMPOUND:] synonym: "Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-" RELATED [KEGG COMPOUND:] synonym: "C15H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C2=NC3=C(C=CO3)C(OC)=C2C(OC)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:521-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C10631 "KEGG COMPOUND" is_a: CHEBI:26509 [Term] id: CHEBI:26508 name: quinoline N-oxides is_a: CHEBI:26513 is_a: CHEBI:35580 [Term] id: CHEBI:28362 name: 2-heptyl-4-hydroxyquinoline N-oxide alt_id: CHEBI:43264 alt_id: CHEBI:43309 alt_id: CHEBI:1103 alt_id: CHEBI:19587 def: "An inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559." [] synonym: "2-(n-heptyl)-4-hydroxyquinoline N-oxide" RELATED [ChemIDplus:] synonym: "2-heptyl-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:] synonym: "2-heptyl-4-quinolinol 1-oxide" RELATED [ChemIDplus:] synonym: "2-heptylquinolin-4-ol 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HOQNO" RELATED [ChEBI:] synonym: "HQNO" RELATED [ChemIDplus:] synonym: "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" RELATED [MSDchem:] synonym: "2-Heptyl-4-hydroxyquinoline-N-oxide" RELATED [KEGG COMPOUND:] synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1466419 "Beilstein Registry Number" xref: MSDchem:HQO "MSDchem" xref: KEGG COMPOUND:341-88-8 "CAS Registry Number" xref: KEGG COMPOUND:C04284 "KEGG COMPOUND" xref: ChemIDplus:341-88-8 "CAS Registry Number" is_a: CHEBI:38775 is_a: CHEBI:26508 [Term] id: CHEBI:28469 name: 4-(hydroxyamino)quinoline N-oxide alt_id: CHEBI:1855 alt_id: CHEBI:20394 alt_id: CHEBI:11943 synonym: "4-(hydroxyamino)quinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxyaminoquinoline N-oxide" RELATED [KEGG COMPOUND:] synonym: "4-hydroxyaminoquinoline N-oxide" RELATED [ChEBI:] synonym: "4-(hydroxyamino)quinoline N-oxide" EXACT [IntEnz:] synonym: "C9H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ONC1=CC=[N+]([O-])C2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4637-56-3 "CAS Registry Number" xref: KEGG COMPOUND:C04050 "KEGG COMPOUND" is_a: CHEBI:36709 is_a: CHEBI:26508 [Term] id: CHEBI:16907 name: 4-nitroquinoline N-oxide alt_id: CHEBI:1917 alt_id: CHEBI:12037 alt_id: CHEBI:20460 synonym: "4-Nitroquinoline-1-oxide" RELATED [ChemIDplus:] synonym: "4-Nitroquinoline-N-oxide" RELATED [ChemIDplus:] synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitroquinoline 1-oxide" RELATED [KEGG COMPOUND:] synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG COMPOUND:] synonym: "4-nitroquinoline N-oxide" EXACT [IntEnz:] synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI:] synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI:] synonym: "C9H6N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][N+](=O)C1=CC=[N+]([O-])C2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56-57-5 "CAS Registry Number" xref: KEGG COMPOUND:C03474 "KEGG COMPOUND" is_a: CHEBI:26508 [Term] id: CHEBI:36709 name: aminoquinolines synonym: "aminoquinoline" RELATED [ChEBI:] is_a: CHEBI:26513 [Term] id: CHEBI:38927 name: pelitinib synonym: "(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide" RELATED [ChemIDplus:] synonym: "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "EKB-569" RELATED [ChemIDplus:] synonym: "Pelitinib" EXACT [ChemIDplus:] synonym: "C24H23ClFN5O2" RELATED FORMULA [ChemIDplus:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/f/h29-30H" RELATED InChI [ChEBI:] xref: ChemIDplus:257933-82-7 "CAS Registry Number" is_a: CHEBI:37699 is_a: CHEBI:36709 is_a: CHEBI:18379 is_a: CHEBI:29347 [Term] id: CHEBI:39085 name: linkable pelitinib analogue synonym: "6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H25ClFN5O2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/f/h30-31H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:38927 [Term] id: CHEBI:38774 name: hydroxyquinolines alt_id: CHEBI:38772 alt_id: CHEBI:26514 is_a: CHEBI:26513 [Term] id: CHEBI:26507 name: dihydroxyquinolines is_a: CHEBI:38774 [Term] id: CHEBI:19713 name: 2-methylquinolin-3,4-diol is_a: CHEBI:26507 [Term] id: CHEBI:20138 name: 3-methylquinolin-2,8-diol is_a: CHEBI:26507 [Term] id: CHEBI:17715 name: quinoline-2,8-diol alt_id: CHEBI:15003 alt_id: CHEBI:26501 alt_id: CHEBI:8724 synonym: "2,8-Quinolinediol" RELATED [ChemIDplus:] synonym: "8-Hydroxycarbostyril" RELATED [ChemIDplus:] synonym: "8-Hydroxycarbostyryl" RELATED [ChemIDplus:] synonym: "quinoline-2,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-2,8-diol" RELATED [IntEnz:] synonym: "2,8-dihydroxyquinoline" RELATED [ChEBI:] synonym: "Quinolin-2,8-diol" RELATED [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=NC2=C(C=CC=C2O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:15450-76-7 "CAS Registry Number" xref: KEGG COMPOUND:C06342 "KEGG COMPOUND" is_a: CHEBI:26507 [Term] id: CHEBI:28788 name: quinoline-3,4-diol alt_id: CHEBI:15005 alt_id: CHEBI:8728 alt_id: CHEBI:26503 synonym: "quinoline-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-3,4-diol" RELATED [IntEnz:] synonym: "3,4-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "Quinoline-3,4-diol" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydroxyquinoline" RELATED [ChEBI:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cnc2ccccc2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06330 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:16569 is_a: CHEBI:26507 [Term] id: CHEBI:28799 name: quinoline-4,6-diol alt_id: CHEBI:26504 alt_id: CHEBI:1755 is_a: CHEBI:26507 [Term] id: CHEBI:28883 name: quinoline-4,8-diol alt_id: CHEBI:26505 alt_id: CHEBI:1759 synonym: "quinoline-4,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,8-Dihydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "Quinoline-4,8-diol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccnc2c(O)cccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:129547 "Beilstein Registry Number" xref: KEGG COMPOUND:C05637 "KEGG COMPOUND" is_a: CHEBI:26507 [Term] id: CHEBI:38775 name: monohydroxyquinolines is_a: CHEBI:38774 [Term] id: CHEBI:20139 name: 3-methylquinolin-2-ol is_a: CHEBI:38775 [Term] id: CHEBI:16365 name: quinolin-2-ol alt_id: CHEBI:15004 alt_id: CHEBI:8725 alt_id: CHEBI:26502 synonym: "2-Chinolinol" RELATED [ChEBI:] synonym: "quinolin-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-2-ol" EXACT [IntEnz:] synonym: "2-Hydroxyquinoline" RELATED [KEGG COMPOUND:] synonym: "2-Quinolinol" RELATED [KEGG COMPOUND:] synonym: "Quinolin-2-ol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:59-31-4 "CAS Registry Number" xref: KEGG COMPOUND:C06338 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:18289 is_a: CHEBI:38775 [Term] id: CHEBI:15815 name: quinolin-4-ol alt_id: CHEBI:15006 alt_id: CHEBI:26506 alt_id: CHEBI:8726 synonym: "4-Chinolinol" RELATED [ChEBI:] synonym: "4-quinolinol" RELATED [ChEBI:] synonym: "quinolin-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "quinolin-4-ol" EXACT [IntEnz:] synonym: "Quinolin-4-ol" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=NC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:611-36-9 "CAS Registry Number" xref: KEGG COMPOUND:C06343 "KEGG COMPOUND" is_a: CHEBI:38775 [Term] id: CHEBI:48980 name: quinolin-7-ol synonym: "7-Chinolinol" RELATED [ChEBI:] synonym: "7-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "7-Quinolinol" RELATED [ChemIDplus:] synonym: "quinolin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2cccnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H" RELATED InChI [ChEBI:] xref: Beilstein:113164 "Beilstein Registry Number" xref: ChemIDplus:580-20-1 "CAS Registry Number" xref: NIST Chemistry WebBook:580-20-1 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48981 name: quinolin-8-ol synonym: "1-Azanaphthalene-8-ol" RELATED [ChemIDplus:] synonym: "8-Chinolinol" RELATED [ChEBI:] synonym: "8-Hydroxy-chinolin" RELATED [ChemIDplus:] synonym: "8-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "8-OQ" RELATED [ChemIDplus:] synonym: "8-Quinol" RELATED [ChemIDplus:] synonym: "8-quinolinol" RELATED [ChEBI:] synonym: "Oxyquinoline" RELATED [ChemIDplus:] synonym: "quinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" RELATED InChI [ChEBI:] xref: Beilstein:114512 "Beilstein Registry Number" xref: ChemIDplus:148-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:148-24-3 "CAS Registry Number" is_a: CHEBI:33286 is_a: CHEBI:38775 is_a: CHEBI:24127 is_a: CHEBI:33282 [Term] id: CHEBI:48993 name: quinolin-5-ol synonym: "5-Chinolinol" RELATED [ChEBI:] synonym: "5-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "5-Quinolinol" RELATED [NIST Chemistry WebBook:] synonym: "quinolin-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1cccc2ncccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H" RELATED InChI [ChEBI:] xref: Beilstein:114514 "Beilstein Registry Number" xref: ChemIDplus:578-67-6 "CAS Registry Number" xref: NIST Chemistry WebBook:578-67-6 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48994 name: quinolin-6-ol synonym: "6-Chinolinol" RELATED [ChEBI:] synonym: "6-Hydroxyquinoline" RELATED [ChemIDplus:] synonym: "6-Quinolinol" RELATED [ChemIDplus:] synonym: "quinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:] synonym: "Oc1ccc2ncccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H" RELATED InChI [ChEBI:] xref: Beilstein:113196 "Beilstein Registry Number" xref: ChemIDplus:580-16-5 "CAS Registry Number" is_a: CHEBI:38775 [Term] id: CHEBI:48486 name: 2-phenoxyquinolin-6-ol synonym: "2-phenoxyquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H11NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:38774 [Term] id: CHEBI:48489 name: 2-chloroquinolin-6-ol synonym: "2-chloroquinolin-6-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(Cl)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H" RELATED InChI [ChEBI:] xref: Beilstein:3840 "Beilstein Registry Number" xref: Patent:EP4870402 "Patent" is_a: CHEBI:38774 is_a: CHEBI:36683 [Term] id: CHEBI:48490 name: quinoline-2,6-diol synonym: "2,6-dihydroxyquinoline" RELATED [ChEBI:] synonym: "quinoline-2,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7NO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2nc(O)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:120047 "Beilstein Registry Number" xref: Patent:EP1870402 "Patent" is_a: CHEBI:38774 [Term] id: CHEBI:17244 name: 5,6-dihydroquinoline-2,5,6-triol alt_id: CHEBI:924 alt_id: CHEBI:11445 alt_id: CHEBI:19365 synonym: "5,6-dihydroquinoline-2,5,6-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,6-Trihydroxy-5,6-dihydroquinoline" RELATED [KEGG COMPOUND:] synonym: "2,5,6-trihydroxy-5,6-dihydroquinoline" RELATED [IntEnz:] synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C=CC2=NC(O)=CC=C2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06339 "KEGG COMPOUND" is_a: CHEBI:38774 [Term] id: CHEBI:3638 name: chloroquine synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Aralen" RELATED BRAND_NAME [DrugBank:] synonym: "Artrichin" RELATED BRAND_NAME [DrugBank:] synonym: "Bemaphate" RELATED BRAND_NAME [DrugBank:] synonym: "Capquin" RELATED BRAND_NAME [DrugBank:] synonym: "Chlorochin" RELATED [ChemIDplus:] synonym: "Chloroquine" EXACT [KEGG COMPOUND:] synonym: "Nivaquine B" RELATED BRAND_NAME [DrugBank:] synonym: "Resoquine" RELATED BRAND_NAME [DrugBank:] synonym: "Reumachlor" RELATED BRAND_NAME [DrugBank:] synonym: "Sanoquin" RELATED BRAND_NAME [DrugBank:] synonym: "chloroquine" RELATED INN [ChemIDplus:] synonym: "chloroquinum" RELATED INN [ChemIDplus:] synonym: "cloroquina" RELATED INN [ChemIDplus:] synonym: "C18H26ClN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:482809 "Beilstein Registry Number" xref: ChemIDplus:54-05-7 "CAS Registry Number" xref: KEGG COMPOUND:54-05-7 "CAS Registry Number" xref: NIST Chemistry WebBook:54-05-7 "CAS Registry Number" xref: Gmelin:781126 "Gmelin Registry Number" xref: KEGG COMPOUND:C07625 "KEGG COMPOUND" xref: KEGG DRUG:D02366 "KEGG DRUG" xref: DrugBank:DB00608 "DrugBank" xref: Patent:DE683692 "Patent" xref: Patent:US2233970 "Patent" is_a: CHEBI:26513 is_a: CHEBI:38068 relationship: is_part_of CHEBI:50178 [Term] id: CHEBI:48811 name: (R)-chloroquine alt_id: CHEBI:39253 alt_id: CHEBI:48810 synonym: "(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(R)-(-)-chloroquine" RELATED [ChemIDplus:] synonym: "(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE" RELATED [MSDchem:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:5051460 "Beilstein Registry Number" xref: ChemIDplus:58175-87-4 "CAS Registry Number" xref: MSDchem:CLQ "MSDchem" is_a: CHEBI:3638 relationship: is_enantiomer_of CHEBI:39254 [Term] id: CHEBI:39254 name: (S)-chloroquine synonym: "(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "(+)-chloroquine" RELATED [ChemIDplus:] synonym: "(4S)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1/f/h21H" RELATED InChI [ChEBI:] xref: ChemIDplus:58175-86-3 "CAS Registry Number" xref: Beilstein:7517230 "Beilstein Registry Number" is_a: CHEBI:3638 relationship: is_enantiomer_of CHEBI:48811 [Term] id: CHEBI:47009 name: decahydroquinoline alkaloids synonym: "decahydroquinoline alkaloid" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:26513 [Term] id: CHEBI:6556 name: lucidine B synonym: "(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aR,5S,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "Lucidine B" EXACT [KEGG COMPOUND:] synonym: "Serratanine" RELATED [KEGG COMPOUND:] synonym: "Serratanine A" RELATED [ChemIDplus:] synonym: "C30H49N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]5([H])C[C@H](C)C[C@@]6([H])N(CCC[C@@]56[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:71384-23-1 "CAS Registry Number" xref: KEGG COMPOUND:71384-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C09869 "KEGG COMPOUND" is_a: CHEBI:47009 [Term] id: CHEBI:7849 name: oxolucidine B synonym: "(1R,2S,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-en-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aS,5R,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-4a-hydroxy-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline" RELATED [IUPAC:] synonym: "Oxolucidine B" EXACT [KEGG COMPOUND:] synonym: "Serratanine B" RELATED [KEGG COMPOUND:] synonym: "C30H49N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]5([H])C[C@H](C)C[C@@]6([H])N(CCC[C@@]56[H])C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:71384-25-3 "CAS Registry Number" xref: KEGG COMPOUND:71384-25-3 "CAS Registry Number" xref: KEGG COMPOUND:C09891 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6556 [Term] id: CHEBI:48488 name: 6-(benzyloxy)-2-chloroquinoline synonym: "6-(benzyloxy)-2-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H12ClNO" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc2cc(OCc3ccccc3)ccc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 is_a: CHEBI:36683 [Term] id: CHEBI:48487 name: 6-(benzyloxy)-2-phenoxyquinoline synonym: "6-(benzyloxy)-2-phenoxyquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17NO2" RELATED FORMULA [ChEBI:] synonym: "C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 [Term] id: CHEBI:43678 name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:26513 is_a: CHEBI:38932 [Term] id: CHEBI:48485 name: 2-phenoxy-6-quinolyl triflate synonym: "2-phenoxy-6-quinolinyl trifluoromethanesulfonate" RELATED [Patent:] synonym: "2-phenoxyquinolin-6-yl trifluoromethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10F3NO4S" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H" RELATED InChI [ChEBI:] xref: Patent:EP1870402 "Patent" is_a: CHEBI:26513 [Term] id: CHEBI:46019 name: 1,1'-\{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]\}bis\{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium\} is_a: CHEBI:26513 is_a: CHEBI:37947 [Term] id: CHEBI:48982 name: methylquinolines is_a: CHEBI:26513 [Term] id: CHEBI:20140 name: 3-methylquinoline synonym: "3-Methyl-1-benzazine" RELATED [UM-BBD:] synonym: "3-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cnc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:110325 "Beilstein Registry Number" xref: ChemIDplus:612-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:612-58-8 "CAS Registry Number" xref: ChEBI:c0070 "UM-BBD compID" is_a: CHEBI:35703 is_a: CHEBI:48982 [Term] id: CHEBI:48983 name: 4-methylquinoline synonym: "4-Lepidine" RELATED [ChemIDplus:] synonym: "4-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-Methylquinoline" RELATED [NIST Chemistry WebBook:] synonym: "Cincholepidine" RELATED [ChemIDplus:] synonym: "Lepidin" RELATED [ChemIDplus:] synonym: "Lepidine" RELATED [ChemIDplus:] synonym: "p-Methylquinoline" RELATED [ChemIDplus:] synonym: "C10H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccnc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:110926 "Beilstein Registry Number" xref: ChemIDplus:491-35-0 "CAS Registry Number" xref: NIST Chemistry WebBook:491-35-0 "CAS Registry Number" is_a: CHEBI:48982 [Term] id: CHEBI:48984 name: 8-methylquinoline synonym: "8-methylquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H9N" RELATED FORMULA [ChemIDplus:] synonym: "Cc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:111340 "Beilstein Registry Number" xref: ChemIDplus:611-32-5 "CAS Registry Number" xref: NIST Chemistry WebBook:611-32-5 "CAS Registry Number" is_a: CHEBI:48982 [Term] id: CHEBI:48985 name: 8-chloroquinoline synonym: "8-chloroquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6ClN" RELATED FORMULA [ChemIDplus:] synonym: "Clc1cccc2cccnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2995 "Beilstein Registry Number" xref: ChemIDplus:611-33-6 "CAS Registry Number" xref: NIST Chemistry WebBook:611-33-6 "CAS Registry Number" is_a: CHEBI:26513 is_a: CHEBI:36683 [Term] id: CHEBI:37994 name: 1,1'-diethyl-2,2'-cyanine synonym: "1,1'-diethyl-2,2'-cyanine" EXACT [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Decynium 22" RELATED [ChemIDplus:] synonym: "pseudoisocyanine" RELATED [ChemIDplus:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=Cc2ccccc2N1CC)c3ccc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:20766-49-8 "CAS Registry Number" xref: Beilstein:3566502 "Beilstein Registry Number" relationship: is_part_of CHEBI:38003 is_a: CHEBI:26513 [Term] id: CHEBI:38002 name: (E)-1,1'-diethyl-2,2'-cyanine synonym: "1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23N2" RELATED FORMULA [ChEBI:] synonym: "CCN1C(\\C=Cc2ccccc12)=C\\c3ccc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:2145786 "Gmelin Registry Number" xref: Beilstein:4156095 "Beilstein Registry Number" is_a: CHEBI:37994 [Term] id: CHEBI:35875 name: imidazopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:26401 name: purines is_a: CHEBI:35875 [Term] id: CHEBI:22527 name: aminopurines is_a: CHEBI:26401 [Term] id: CHEBI:20702 name: 2-aminopurines is_a: CHEBI:22527 [Term] id: CHEBI:20706 name: 6-aminopurines is_a: CHEBI:22527 [Term] id: CHEBI:29022 name: N-benzyladenine alt_id: CHEBI:42414 alt_id: CHEBI:2173 alt_id: CHEBI:21881 synonym: "6-(benzylamino)purine" RELATED [NIST Chemistry WebBook:] synonym: "6-BAP" RELATED [ChemIDplus:] synonym: "6-[(phenylmethyl)amino]-9H-purine" RELATED [NIST Chemistry WebBook:] synonym: "N-benzyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N(6)-(benzylamino)purine" RELATED [ChemIDplus:] synonym: "BAP" RELATED [ChemIDplus:] synonym: "Cytokinin B" RELATED [ChemIDplus:] synonym: "benzyladenine" RELATED [ChemIDplus:] synonym: "N-BENZYL-9H-PURIN-6-AMINE" RELATED [MSDchem:] synonym: "6-Benzylaminopurine" RELATED [KEGG COMPOUND:] synonym: "N-Benzyladenine" EXACT [KEGG COMPOUND:] synonym: "N6-Benzyladenine" RELATED [KEGG COMPOUND:] synonym: "C12H11N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "C(Nc1ncnc2[nH]cnc12)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,15H" RELATED InChI [ChEBI:] xref: ChemIDplus:1214-39-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1214-39-7 "CAS Registry Number" xref: Gmelin:145502 "Gmelin Registry Number" xref: Beilstein:616790 "Beilstein Registry Number" xref: MSDchem:EMU "MSDchem" xref: KEGG COMPOUND:1214-39-7 "CAS Registry Number" xref: KEGG COMPOUND:C11263 "KEGG COMPOUND" is_a: CHEBI:20706 is_a: CHEBI:23530 is_a: CHEBI:35703 [Term] id: CHEBI:38001 name: 2,6-diaminopurines is_a: CHEBI:22527 [Term] id: CHEBI:2360 name: abacavir synonym: "Abacavir" EXACT [KEGG COMPOUND:] synonym: "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18N6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC(NC2CC2)=C3N=CN([C@@H]4C[C@H](CO)C=C4)C3=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:136470-78-5 "CAS Registry Number" xref: KEGG COMPOUND:136470-78-5 "CAS Registry Number" xref: Beilstein:7493116 "Beilstein Registry Number" xref: KEGG COMPOUND:C07624 "KEGG COMPOUND" is_a: CHEBI:38001 [Term] id: CHEBI:2361 name: abacavir sulfate synonym: "Abacavir sulfate" EXACT [KEGG COMPOUND:] synonym: "bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "2C14H18N6O.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)(=O)=O.NC1=NC(NC2CC2)=C3N=CN([C@@H]4C[C@H](CO)C=C4)C3=N1.NC5=NC(NC6CC6)=C7N=CN([C@@H]8C[C@H](CO)C=C8)C7=N5" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:188062-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C08083 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:2360 is_a: CHEBI:38017 [Term] id: CHEBI:38934 name: purvalanols is_a: CHEBI:38001 [Term] id: CHEBI:47600 name: purvalanol A alt_id: CHEBI:38935 alt_id: CHEBI:47599 synonym: "(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine" RELATED [ChemIDplus:] synonym: "Purv" RELATED [ChemIDplus:] synonym: "C19H25ClN6O" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1/f/h22-23H" RELATED InChI [ChEBI:] xref: ChemIDplus:212844-53-6 "CAS Registry Number" xref: Beilstein:8645511 "Beilstein Registry Number" is_a: CHEBI:38934 [Term] id: CHEBI:49840 name: purvalanol B alt_id: CHEBI:38936 alt_id: CHEBI:49839 synonym: "2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid" RELATED [IUPAC:] synonym: "2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PURVALANOL" RELATED [MSDchem:] synonym: "C20H25ClN6O3" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1/f/h23-24,29H" RELATED InChI [ChEBI:] xref: Beilstein:8653450 "Beilstein Registry Number" xref: MSDchem:PVB "MSDchem" is_a: CHEBI:38934 is_a: CHEBI:37699 [Term] id: CHEBI:38937 name: aminopurvalanol synonym: "(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "aminopurvalanol A" RELATED [ChEBI:] synonym: "C19H26ClN7O" RELATED FORMULA [ChEBI:] synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1/f/h23-24H" RELATED InChI [ChEBI:] xref: Beilstein:9293320 "Beilstein Registry Number" is_a: CHEBI:38934 is_a: CHEBI:37699 [Term] id: CHEBI:25810 name: oxopurines is_a: CHEBI:26401 [Term] id: CHEBI:27226 name: uric acid synonym: "2,6,8-trihydroxypurine" RELATED [ChemIDplus:] synonym: "Harnsaeure" RELATED [ChEBI:] synonym: "lithic acid" RELATED [ChemIDplus:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:69-93-2 "CAS Registry Number" is_a: CHEBI:25810 relationship: is_conjugate_acid_of CHEBI:30848 [Term] id: CHEBI:17775 name: 7,9-dihydro-1H-purine-2,6,8(3H)-trione alt_id: CHEBI:9885 alt_id: CHEBI:46455 synonym: "2,6,8-trioxopurine" RELATED [NIST Chemistry WebBook:] synonym: "2,6,8-trioxypurine" RELATED [NIST Chemistry WebBook:] synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "purine-2,6,8(1H,3H,9H)-trione" RELATED [NIST Chemistry WebBook:] synonym: "Urate" RELATED [KEGG COMPOUND:] synonym: "Uric acid" RELATED [KEGG COMPOUND:] synonym: "URIC ACID" RELATED [MSDchem:] synonym: "C5H4N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)C2=C(N1)NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H" RELATED InChI [ChEBI:] xref: Beilstein:156158 "Beilstein Registry Number" xref: Gmelin:241332 "Gmelin Registry Number" xref: NIST Chemistry WebBook:69-93-2 "CAS Registry Number" xref: KEGG COMPOUND:69-93-2 "CAS Registry Number" xref: KEGG COMPOUND:C00366 "KEGG COMPOUND" xref: MSDchem:URC "MSDchem" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46811 name: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one synonym: "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2NC(=O)Nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-7,10,12H" RELATED InChI [ChEBI:] xref: Beilstein:1111913 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46814 name: 9H-purine-2,6,8-triol synonym: "9H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2nc(O)[nH]c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h7,10-12H" RELATED InChI [ChEBI:] xref: Beilstein:882687 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46817 name: 7H-purine-2,6,8-triol synonym: "7H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc(O)c2[nH]c(O)nc2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6,10-12H" RELATED InChI [ChEBI:] xref: Beilstein:882682 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:17775 relationship: is_conjugate_acid_of CHEBI:46820 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:46819 name: urates is_a: CHEBI:24868 relationship: has_functional_parent CHEBI:27226 [Term] id: CHEBI:46823 name: 1H-purine-2,6,8-triol synonym: "1H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "Oc1nc2nc(O)[nH]c(O)c2n1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h9-12H" RELATED InChI [ChEBI:] xref: Beilstein:8620579 "Beilstein Registry Number" is_a: CHEBI:27226 relationship: is_conjugate_acid_of CHEBI:46822 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:17775 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:49051 [Term] id: CHEBI:49051 name: 5,7-dihydro-1H-purine-2,6,8(9H)-trione synonym: "5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2C(=O)NC(=O)N=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/f/h6-7,9H" RELATED InChI [ChEBI:] is_a: CHEBI:27226 relationship: is_tautomer_of CHEBI:46814 relationship: is_tautomer_of CHEBI:46823 relationship: is_tautomer_of CHEBI:46817 relationship: is_tautomer_of CHEBI:46811 relationship: is_tautomer_of CHEBI:17775 [Term] id: CHEBI:18072 name: 5-hydroxyisouric acid alt_id: CHEBI:12137 alt_id: CHEBI:2074 alt_id: CHEBI:20588 synonym: "5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxyisouric acid" EXACT [IntEnz:] synonym: "5-Hydroxyisourate" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC12NC(=O)NC1=NC(=O)NC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/f/h7-9H" RELATED InChI [ChEBI:] xref: Beilstein:5949568 "Beilstein Registry Number" xref: KEGG COMPOUND:C11821 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:49051 [Term] id: CHEBI:17368 name: hypoxanthine alt_id: CHEBI:24762 alt_id: CHEBI:43237 alt_id: CHEBI:5841 alt_id: CHEBI:14431 synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6(1H)-purinone" RELATED [NIST Chemistry WebBook:] synonym: "6-oxopurine" RELATED [NIST Chemistry WebBook:] synonym: "9H-purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "Hyp" RELATED [CBN:] synonym: "purin-6(1H)-one" RELATED [NIST Chemistry WebBook:] synonym: "HYPOXANTHINE" EXACT [MSDchem:] synonym: "Hypoxanthine" EXACT [KEGG COMPOUND:] synonym: "Purine-6-ol" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC=NC2=C1NC=N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI:] xref: Gmelin:464558 "Gmelin Registry Number" xref: Beilstein:5811 "Beilstein Registry Number" xref: ChemIDplus:68-94-0 "CAS Registry Number" xref: NIST Chemistry WebBook:68-94-0 "CAS Registry Number" xref: MSDchem:HPA "MSDchem" xref: KEGG COMPOUND:68-94-0 "CAS Registry Number" xref: KEGG COMPOUND:C00262 "KEGG COMPOUND" is_a: CHEBI:25810 [Term] id: CHEBI:15318 name: xanthine synonym: "xanthine" EXACT [IntEnz:] synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:26386 is_a: CHEBI:25810 [Term] id: CHEBI:25348 name: methylxanthines is_a: CHEBI:26385 relationship: has_functional_parent CHEBI:15318 [Term] id: CHEBI:23818 name: dimethylxanthines is_a: CHEBI:25348 [Term] id: CHEBI:25858 name: paraxanthine synonym: "1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dimethylxanthine" RELATED [ChEBI:] synonym: "C7H8N4O2" RELATED FORMULA [ChemIDplus:] synonym: "CN1C(=O)Nc2ncn(C)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:611-59-6 "CAS Registry Number" is_a: CHEBI:23818 [Term] id: CHEBI:28946 name: theobromine alt_id: CHEBI:26939 alt_id: CHEBI:39914 alt_id: CHEBI:9521 synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3,7-dimethylpurine-2,6-dione" RELATED [DrugBank:] synonym: "Theobromin" RELATED [ChEBI:] synonym: "theobromine" EXACT [ChEBI:] synonym: "3,7-dimethylxanthine" RELATED [ChEBI:] synonym: "THEOBROMINE" EXACT [MSDchem:] synonym: "Theobromine" EXACT [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)NC(=O)c2c1ncn2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/f/h9H" RELATED InChI [ChEBI:] xref: Gmelin:143367 "Gmelin Registry Number" xref: Beilstein:16464 "Beilstein Registry Number" xref: ChemIDplus:83-67-0 "CAS Registry Number" xref: NIST Chemistry WebBook:83-67-0 "CAS Registry Number" xref: DrugBank:DB01412 "DrugBank" xref: MSDchem:37T "MSDchem" xref: KEGG COMPOUND:83-67-0 "CAS Registry Number" xref: KEGG COMPOUND:C07480 "KEGG COMPOUND" is_a: CHEBI:23818 [Term] id: CHEBI:28177 name: theophylline alt_id: CHEBI:26940 alt_id: CHEBI:45950 alt_id: CHEBI:9523 synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dimethyl-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "Elixophyllin" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Respbid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Theo-Dur" RELATED BRAND_NAME [ChemIDplus:] synonym: "Theolair" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Theophyllin" RELATED [ChemIDplus:] synonym: "Uniphyl" RELATED BRAND_NAME [KEGG DRUG:] synonym: "theophylline" EXACT [ChEBI:] synonym: "theophylline anhydrous" RELATED [ChemIDplus:] synonym: "THEOPHYLLINE" EXACT [MSDchem:] synonym: "1,3-Dimethylxanthine" RELATED [KEGG COMPOUND:] synonym: "Theophylline" EXACT [KEGG COMPOUND:] synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)N(C)c2nc[nH]c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:13463 "Beilstein Registry Number" xref: Gmelin:51226 "Gmelin Registry Number" xref: ChemIDplus:58-55-9 "CAS Registry Number" xref: NIST Chemistry WebBook:58-55-9 "CAS Registry Number" xref: DrugBank:DB00277 "DrugBank" xref: KEGG DRUG:D00371 "KEGG DRUG" xref: MSDchem:TEP "MSDchem" xref: KEGG COMPOUND:58-55-9 "CAS Registry Number" xref: KEGG COMPOUND:C07130 "KEGG COMPOUND" is_a: CHEBI:23818 [Term] id: CHEBI:27134 name: trimethylxanthines is_a: CHEBI:25348 [Term] id: CHEBI:27732 name: caffeine alt_id: CHEBI:41472 alt_id: CHEBI:22982 alt_id: CHEBI:3295 synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus:] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR:] synonym: "1,3,7-trimethylxanthine" RELATED [NIST Chemistry WebBook:] synonym: "1-methyltheobromine" RELATED [ChemIDplus:] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST Chemistry WebBook:] synonym: "7-methyltheophylline" RELATED [NIST Chemistry WebBook:] synonym: "Coffein" RELATED [ChemIDplus:] synonym: "Koffein" RELATED [ChemIDplus:] synonym: "Thein" RELATED [ChemIDplus:] synonym: "anhydrous caffeine" RELATED [KEGG DRUG:] synonym: "cafeine" RELATED [ChEBI:] synonym: "cafeina" RELATED [ChemIDplus:] synonym: "guaranine" RELATED [IUPHAR:] synonym: "mateina" RELATED [ChemIDplus:] synonym: "methyltheobromine" RELATED [IUPHAR:] synonym: "teina" RELATED [ChEBI:] synonym: "theine" RELATED [NIST Chemistry WebBook:] synonym: "CAFFEINE" EXACT [MSDchem:] synonym: "Caffeine" EXACT [KEGG COMPOUND:] synonym: "C8H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)N(C)c2ncn(C)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:103040 "Gmelin Registry Number" xref: Beilstein:17705 "Beilstein Registry Number" xref: ChemIDplus:58-08-2 "CAS Registry Number" xref: NIST Chemistry WebBook:58-08-2 "CAS Registry Number" xref: KEGG DRUG:D00528 "KEGG DRUG" xref: DrugBank:DB00201 "DrugBank" xref: MSDchem:CFF "MSDchem" xref: KEGG COMPOUND:58-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C07481 "KEGG COMPOUND" is_a: CHEBI:35337 is_a: CHEBI:38809 is_a: CHEBI:27134 is_a: CHEBI:25435 [Term] id: CHEBI:17712 name: 9H-xanthine alt_id: CHEBI:46377 alt_id: CHEBI:27317 alt_id: CHEBI:10059 synonym: "2,6-dihydroxypurine" RELATED [NIST Chemistry WebBook:] synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" RELATED [ChemIDplus:] synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9H-purine-2,6-(1H,3H)-dione" RELATED [ChemIDplus:] synonym: "Xan" RELATED [CBN:] synonym: "purine-2(3H),6(1H)-dione" RELATED [ChemIDplus:] synonym: "xanthine" RELATED [IntEnz:] synonym: "XANTHINE" RELATED [MSDchem:] synonym: "Xanthine" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)c2nc[nH]c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" RELATED InChI [ChEBI:] xref: Beilstein:609330 "Beilstein Registry Number" xref: ChemIDplus:69-89-6 "CAS Registry Number" xref: NIST Chemistry WebBook:69-89-6 "CAS Registry Number" xref: Gmelin:913730 "Gmelin Registry Number" xref: MSDchem:XAN "MSDchem" xref: KEGG COMPOUND:69-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00385 "KEGG COMPOUND" is_a: CHEBI:15318 relationship: is_tautomer_of CHEBI:48517 [Term] id: CHEBI:43253 name: 3-isobutyl-1-methyl-9H-xanthine synonym: "1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "1-methyl-3-(propan-2-yl)-3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "3-ISOBUTYL-1-METHYLXANTHINE" RELATED [MSDchem:] synonym: "3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] synonym: "CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:3555164 "Beilstein Registry Number" xref: MSDchem:IBM "MSDchem" relationship: has_functional_parent CHEBI:17712 relationship: is_tautomer_of CHEBI:34795 is_a: CHEBI:48518 [Term] id: CHEBI:48517 name: 7H-xanthine synonym: "3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC(=O)c2[nH]cnc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H" RELATED InChI [ChEBI:] xref: Gmelin:142613 "Gmelin Registry Number" xref: Beilstein:8733 "Beilstein Registry Number" is_a: CHEBI:15318 relationship: is_tautomer_of CHEBI:17712 [Term] id: CHEBI:34795 name: 3-isobutyl-1-methyl-7H-xanthine synonym: "1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione" RELATED [IUPHAR:] synonym: "1-methyl-3-(propan-2-yl)-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1-methyl-3-isobutylxanthine" RELATED [ChemIDplus:] synonym: "3-Isobutyl-1-methyxanthine" RELATED [KEGG COMPOUND:] synonym: "3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione" RELATED [IUPAC:] synonym: "3-isobutyl-1-methylxanthine" RELATED [IUPHAR:] synonym: "IBMX" RELATED [KEGG COMPOUND:] synonym: "C10H14N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CN1C(=O)N(C)C(=O)c2[nH]cnc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:247859 "Beilstein Registry Number" xref: ChemIDplus:28822-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C13708 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48517 relationship: is_tautomer_of CHEBI:43253 is_a: CHEBI:48518 [Term] id: CHEBI:48991 name: 7-methylxanthine synonym: "3,7-dihydro-7-methyl-1H-purine-2,6-dione" RELATED [NIST Chemistry WebBook:] synonym: "7-Methylxanthin" RELATED [ChemIDplus:] synonym: "7-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Heteroxanthin" RELATED [ChemIDplus:] synonym: "Heteroxanthine" RELATED [ChemIDplus:] synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:] synonym: "Cn1cnc2NC(=O)NC(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/f/h8-9H" RELATED InChI [ChEBI:] xref: Beilstein:171027 "Beilstein Registry Number" xref: ChemIDplus:552-62-5 "CAS Registry Number" xref: KEGG COMPOUND:552-62-5 "CAS Registry Number" xref: NIST Chemistry WebBook:552-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C16353 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48517 [Term] id: CHEBI:48518 name: 3-isobutyl-1-methylxanthine synonym: "IBMX" RELATED [IUPHAR:] synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:15318 [Term] id: CHEBI:26385 name: purine alkaloids is_a: CHEBI:26401 is_a: CHEBI:22315 [Term] id: CHEBI:26386 name: purine nucleobases synonym: "purine bases" RELATED [ChEBI:] synonym: "purine nucleobase" RELATED [ChEBI:] is_a: CHEBI:26401 is_a: CHEBI:18282 [Term] id: CHEBI:35666 name: thiopurines alt_id: CHEBI:35665 alt_id: CHEBI:26974 synonym: "mercaptopurines" RELATED [ChEBI:] synonym: "sulfanylpurines" RELATED [ChEBI:] is_a: CHEBI:16385 is_a: CHEBI:26401 [Term] id: CHEBI:28279 name: 6-methylthiopurine alt_id: CHEBI:26973 alt_id: CHEBI:9564 synonym: "6-(methylsulfanyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-Methylmercaptopurine" RELATED [ChemIDplus:] synonym: "6-methylthiopurine" EXACT [ChEBI:] synonym: "6-Methylthiopurine" EXACT [KEGG COMPOUND:] synonym: "Thiopurine S-methylether" RELATED [KEGG COMPOUND:] synonym: "C6H6N4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC1=C2N=CNC2=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:50-66-8 "CAS Registry Number" xref: KEGG COMPOUND:C03542 "KEGG COMPOUND" is_a: CHEBI:35666 [Term] id: CHEBI:22728 name: benzopyrroles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:24828 name: indoles is_a: CHEBI:22728 [Term] id: CHEBI:16031 name: indole-3-acetamide alt_id: CHEBI:24800 alt_id: CHEBI:5904 alt_id: CHEBI:14446 synonym: "1H-indole-3-acetamide" RELATED [NIST Chemistry WebBook:] synonym: "2-(1H-indol-3-yl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "3-indoleacetamide" RELATED [NIST Chemistry WebBook:] synonym: "indoleacetamide" RELATED [ChemIDplus:] synonym: "Indole-3-acetamide" EXACT [KEGG COMPOUND:] synonym: "indole-3-acetamide" EXACT [IntEnz:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)" RELATED InChI [ChEBI:] xref: Beilstein:143368 "Beilstein Registry Number" xref: ChemIDplus:879-37-8 "CAS Registry Number" xref: NIST Chemistry WebBook:879-37-8 "CAS Registry Number" xref: KEGG COMPOUND:879-37-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:24828 [Term] id: CHEBI:28626 name: 1H-indol-3-amine alt_id: CHEBI:5913 alt_id: CHEBI:24824 synonym: "1H-indol-3-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Indoleamine" RELATED [KEGG COMPOUND:] synonym: "C8H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:114969 "Beilstein Registry Number" xref: KEGG COMPOUND:C01819 "KEGG COMPOUND" is_a: CHEBI:24828 [Term] id: CHEBI:38631 name: aminoalkylindoles alt_id: CHEBI:24792 alt_id: CHEBI:22503 is_a: CHEBI:24828 [Term] id: CHEBI:28948 name: gramine alt_id: CHEBI:5531 alt_id: CHEBI:24428 is_a: CHEBI:38631 is_a: CHEBI:38958 [Term] id: CHEBI:28437 name: 2-(2-aminoethyl)indole alt_id: CHEBI:962 alt_id: CHEBI:19407 is_a: CHEBI:38631 [Term] id: CHEBI:24702 name: hydroxyindoles is_a: CHEBI:24828 [Term] id: CHEBI:23781 name: dihydroxyindoles is_a: CHEBI:24702 [Term] id: CHEBI:17828 name: 2,3-dihydroxyindole alt_id: CHEBI:11429 alt_id: CHEBI:886 alt_id: CHEBI:19322 synonym: "1H-indole-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dihydroxyindole" EXACT [IntEnz:] synonym: "2,3-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(O)C2=C(N1)C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02775 "KEGG COMPOUND" is_a: CHEBI:23781 [Term] id: CHEBI:27404 name: 5,6-dihydroxyindole alt_id: CHEBI:39961 alt_id: CHEBI:20514 alt_id: CHEBI:2002 synonym: "1H-indole-5,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Dopamine lutine" RELATED [ChemIDplus:] synonym: "5,6-Dihydroxyindole" EXACT [KEGG COMPOUND:] synonym: "DHI" RELATED [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(O)C=C2C=CNC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:3131-52-0 "CAS Registry Number" xref: KEGG COMPOUND:C05578 "KEGG COMPOUND" is_a: CHEBI:23781 [Term] id: CHEBI:2003 name: 5,6-dihydroxyindole-2-carboxylic acid synonym: "5,6-DHICA" RELATED [ChemIDplus:] synonym: "5,6-Dihydroxyindole-2-carboxylate" RELATED [KEGG COMPOUND:] synonym: "5,6-dihydroxy-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,6-dihydroxy-2-indolecarboxylic acid" RELATED [ChemIDplus:] synonym: "5,6-dihydroxy-2-indolylcarboxylic acid" RELATED [ChemIDplus:] synonym: "DHI2C" RELATED [ChemIDplus:] synonym: "DHICA" RELATED [KEGG COMPOUND:] synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc2cc(O)c(O)cc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: Beilstein:168167 "Beilstein Registry Number" xref: ChemIDplus:4790-08-3 "CAS Registry Number" xref: KEGG COMPOUND:C04185 "KEGG COMPOUND" is_a: CHEBI:23781 relationship: is_conjugate_acid_of CHEBI:16875 relationship: is_tautomer_of CHEBI:49108 [Term] id: CHEBI:28254 name: 3-hydroxy-3-methyloxindole alt_id: CHEBI:1600 alt_id: CHEBI:20130 synonym: "1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one" RELATED [ChemIDplus:] synonym: "3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-3-methyloxindole" EXACT [ChemIDplus:] synonym: "3-Methyldioxyindole" RELATED [KEGG COMPOUND:] synonym: "C9H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1(O)C(=O)Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:133676 "Beilstein Registry Number" xref: ChemIDplus:3040-34-4 "CAS Registry Number" xref: KEGG COMPOUND:C05834 "KEGG COMPOUND" is_a: CHEBI:38460 is_a: CHEBI:38459 is_a: CHEBI:24702 [Term] id: CHEBI:28536 name: 3-hydroxyindolin-2-one alt_id: CHEBI:18919 alt_id: CHEBI:521 synonym: "3-hydroxy-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-indolinone" RELATED [ChemIDplus:] synonym: "3-hydroxyoxindole" RELATED [ChemIDplus:] synonym: "1,3-Dihydro-3-hydroxy-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "3-Hydroxy-indolin-2-one" RELATED [KEGG COMPOUND:] synonym: "Dioxindole" RELATED [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C(=O)NC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)" RELATED InChI [ChEBI:] xref: Beilstein:131835 "Beilstein Registry Number" xref: ChemIDplus:61-71-2 "CAS Registry Number" xref: Beilstein:82628 "Beilstein Registry Number" xref: KEGG COMPOUND:61-71-2 "CAS Registry Number" xref: KEGG COMPOUND:C11130 "KEGG COMPOUND" is_a: CHEBI:24702 is_a: CHEBI:38459 [Term] id: CHEBI:50157 name: (5-hydroxyindol-3-yl)acetaldehyde alt_id: CHEBI:20583 alt_id: CHEBI:2070 synonym: "(5-hydroxy-1H-indol-3-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "5-Hial" RELATED [ChemIDplus:] synonym: "5-Hydroxyindole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "5-Hydroxyindoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C2NC=C(CC=O)C2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1892-21-3 "CAS Registry Number" xref: KEGG COMPOUND:C05634 "KEGG COMPOUND" is_a: CHEBI:24823 is_a: CHEBI:24702 [Term] id: CHEBI:17840 name: indoxyl alt_id: CHEBI:24830 alt_id: CHEBI:14455 alt_id: CHEBI:5919 synonym: "1H-indol-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-indol-3-ol" RELATED [ChEBI:] synonym: "Indoxyl" EXACT [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CNC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:480-93-3 "CAS Registry Number" xref: KEGG COMPOUND:C05658 "KEGG COMPOUND" is_a: CHEBI:24702 [Term] id: CHEBI:38958 name: indole alkaloids alt_id: CHEBI:5901 alt_id: CHEBI:24795 synonym: "Indole alkaloid" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C06073 "KEGG COMPOUND" is_a: CHEBI:24828 is_a: CHEBI:22315 [Term] id: CHEBI:48274 name: tryptamine alkaloids is_a: CHEBI:27162 is_a: CHEBI:38958 [Term] id: CHEBI:2625 name: amataine synonym: "Amataine" EXACT [KEGG COMPOUND:] synonym: "methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C43H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@]34CCO[C@@]3([H])CCN5CC[C@@]6(C7=C(N8C[C@@]9(C1)[C@@]([H])(O[C@]268)N%10CC[C@@]%11%12C(NC%13=C%11C=CC=C%13)=C(C[C@@]%14(CCO[C@@]9%14[H])[C@]%10%12[H])C(=O)OC)C(OC)=CC=C7)[C@]45[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:31148-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C08433 "KEGG COMPOUND" is_a: CHEBI:38958 [Term] id: CHEBI:23943 name: ergot alkaloids is_a: CHEBI:38958 [Term] id: CHEBI:23325 name: clavicipitic acid synonym: "6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\C1NC(Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4706032 "Beilstein Registry Number" xref: Beilstein:554154 "Beilstein Registry Number" is_a: CHEBI:23943 relationship: has_parent_hydride CHEBI:48268 [Term] id: CHEBI:48269 name: (-)-cis-clavicipitic acid synonym: "(4S,6S)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6S)-clavicipitic acid" RELATED [ChEBI:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4706034 "Beilstein Registry Number" is_a: CHEBI:23325 [Term] id: CHEBI:48270 name: (-)-trans-clavicipitic acid synonym: "(4S,6R)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S,6R)-clavicipitic acid" RELATED [ChEBI:] synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14+/m1/s1/f/h19H" RELATED InChI [ChEBI:] xref: Beilstein:4706035 "Beilstein Registry Number" is_a: CHEBI:23325 [Term] id: CHEBI:25904 name: peptide ergot alkaloids is_a: CHEBI:23943 [Term] id: CHEBI:27358 name: yohimban alkaloids is_a: CHEBI:38958 [Term] id: CHEBI:46690 name: reserpic acid synonym: "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" RELATED [ChemIDplus:] synonym: "reserpic acid" EXACT [ChemIDplus:] synonym: "reserpinolic acid" RELATED [ChemIDplus:] synonym: "C22H28N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]3([H])N(CCc4c3[nH]c5cc(OC)ccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:83-60-3 "CAS Registry Number" xref: Beilstein:98529 "Beilstein Registry Number" is_a: CHEBI:27358 [Term] id: CHEBI:48565 name: methyl 17-hydroxy-20xi-yohimban-16-carboxylate synonym: "methyl 17-hydroxy-20xi-yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:97273 "Beilstein Registry Number" is_a: CHEBI:27358 [Term] id: CHEBI:48562 name: rauwolscine synonym: "17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "alpha-yohimbine" RELATED [ChemIDplus:] synonym: "corynanthidine" RELATED [IUPHAR:] synonym: "isoyohimbine" RELATED [IUPHAR:] synonym: "mesoyohimbine" RELATED [IUPHAR:] synonym: "methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChemIDplus:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "rauwolscine" EXACT [IUPHAR:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:131-03-3 "CAS Registry Number" xref: Beilstein:97277 "Beilstein Registry Number" is_a: CHEBI:48565 [Term] id: CHEBI:48567 name: allo-yohimbine synonym: "(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester" RELATED [ChemIDplus:] synonym: "Alloyohimbin" RELATED [ChemIDplus:] synonym: "alloyohimbine" RELATED [ChemIDplus:] synonym: "methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" RELATED [ChEBI:] synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]3([H])N(CCc4c3[nH]c5ccccc45)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:522-94-1 "CAS Registry Number" xref: Beilstein:97278 "Beilstein Registry Number" is_a: CHEBI:48565 [Term] id: CHEBI:37697 name: indolocarbazole alkaloids synonym: "indolocarbazoles" RELATED [ChEBI:] is_a: CHEBI:38958 [Term] id: CHEBI:15738 name: staurosporine alt_id: CHEBI:45788 alt_id: CHEBI:15106 alt_id: CHEBI:9252 synonym: "(+)-Staurosporine" RELATED [ChemIDplus:] synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Staurosporin" RELATED [ChemIDplus:] synonym: "staurosporine" EXACT [IntEnz:] synonym: "Staurosporine" EXACT [KEGG COMPOUND:] synonym: "C28H26N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)[n@@H]3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8[n@H]2c7c35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H" RELATED InChI [ChEBI:] xref: ChemIDplus:62996-74-1 "CAS Registry Number" xref: KEGG COMPOUND:62996-74-1 "CAS Registry Number" xref: KEGG COMPOUND:C02079 "KEGG COMPOUND" is_a: CHEBI:37697 is_a: CHEBI:37700 is_a: CHEBI:38165 [Term] id: CHEBI:15692 name: 3'-demethylstaurosporine alt_id: CHEBI:1337 alt_id: CHEBI:11677 synonym: "(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3'-Demethylstaurosporine" EXACT [KEGG COMPOUND:] synonym: "3'-demethylstaurosporine" EXACT [IntEnz:] synonym: "C27H24N4O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)[n@@H]3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8[n@H]2c7c35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1/f/h29H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07349 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15738 [Term] id: CHEBI:39082 name: linkable staurosporine analogue synonym: "1-amino-N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-2,5,8,11-tetraoxatetradecan-14-amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C37H43N5O8" RELATED FORMULA [ChEBI:] synonym: "CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)[n@@H]3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8[n@H]2c7c35)NC(=O)CCOCCOCCOCCOCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1/f/h39-40H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15738 [Term] id: CHEBI:27288 name: vinca alkaloids def: "A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants." [] synonym: "vinca alkaloid" RELATED [ChEBI:] synonym: "vincaleukoblastines" RELATED [ChEBI:] is_a: CHEBI:38958 [Term] id: CHEBI:17037 name: geissoschizine alt_id: CHEBI:5282 alt_id: CHEBI:24201 alt_id: CHEBI:14292 synonym: "Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-" RELATED [ChemIDplus:] synonym: "methyl (19E)-16-formylcoryn-19-en-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Geissoschizine" EXACT [KEGG COMPOUND:] synonym: "geissoschizine" EXACT [IntEnz:] synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]([C@H](C=O)C(=O)OC)\\C(CN1CCC3=C2NC4=CC=CC=C34)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:439-66-7 "CAS Registry Number" xref: KEGG COMPOUND:C02151 "KEGG COMPOUND" is_a: CHEBI:38958 [Term] id: CHEBI:17294 name: 4,21-dehydrogeissoschizine alt_id: CHEBI:11918 alt_id: CHEBI:1738 alt_id: CHEBI:20259 synonym: "methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate" RELATED [ChEBI:] synonym: "methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "4,21-dehydrogeissoschizine" EXACT [IntEnz:] synonym: "4,21-Dehydrogeissoschizine" EXACT [KEGG COMPOUND:] synonym: "C21H23N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(C[C@@]2([H])C3=C(CC[N+]2=C\\C1=C\\C)C4=C(N3)C=CC=C4)\\C(=C\\O)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:73385-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C03677 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17037 [Term] id: CHEBI:27795 name: beta-erythroidine alt_id: CHEBI:22839 alt_id: CHEBI:10416 is_a: CHEBI:38958 [Term] id: CHEBI:27674 name: alpha-erythroidine alt_id: CHEBI:22451 alt_id: CHEBI:10277 is_a: CHEBI:38958 [Term] id: CHEBI:24797 name: indole phytoalexins is_a: CHEBI:24828 is_a: CHEBI:26115 [Term] id: CHEBI:17566 name: indole-3-acetonitrile alt_id: CHEBI:24804 alt_id: CHEBI:1559 alt_id: CHEBI:11841 synonym: "1H-indol-3-ylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(cyanomethyl)indole" RELATED [NIST Chemistry WebBook:] synonym: "3-indolylacetonitrile" RELATED [ChemIDplus:] synonym: "(Indole-3-yl)acetonitrile" RELATED [KEGG COMPOUND:] synonym: "3-Indoleacetonitrile" RELATED [KEGG COMPOUND:] synonym: "Indol-3-ylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetonitrile" EXACT [KEGG COMPOUND:] synonym: "(indol-3-yl)acetonitrile" RELATED [IntEnz:] synonym: "C10H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#CCc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:125488 "Beilstein Registry Number" xref: ChemIDplus:771-51-7 "CAS Registry Number" xref: NIST Chemistry WebBook:771-51-7 "CAS Registry Number" xref: KEGG COMPOUND:771-51-7 "CAS Registry Number" xref: KEGG COMPOUND:C02938 "KEGG COMPOUND" is_a: CHEBI:22676 is_a: CHEBI:37848 relationship: has_functional_parent CHEBI:38472 is_a: CHEBI:24828 [Term] id: CHEBI:24829 name: indolones is_a: CHEBI:24828 [Term] id: CHEBI:38459 name: oxindoles is_a: CHEBI:24829 [Term] id: CHEBI:31697 name: indolin-2-one synonym: "1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroindol-2-one" RELATED [NIST Chemistry WebBook:] synonym: "2-indolinone" RELATED [NIST Chemistry WebBook:] synonym: "2-oxindole" RELATED [ChemIDplus:] synonym: "oxindole" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CC2=CC=CC=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)" RELATED InChI [ChEBI:] xref: Beilstein:114692 "Beilstein Registry Number" xref: ChemIDplus:59-48-3 "CAS Registry Number" xref: NIST Chemistry WebBook:59-48-3 "CAS Registry Number" xref: Gmelin:637057 "Gmelin Registry Number" xref: KEGG COMPOUND:C12312 "KEGG COMPOUND" is_a: CHEBI:38459 [Term] id: CHEBI:17920 name: 3-methyleneoxindole alt_id: CHEBI:11859 alt_id: CHEBI:1601 alt_id: CHEBI:20131 synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyleneoxindole" EXACT [IntEnz:] synonym: "3-Methyleneoxindole" EXACT [KEGG COMPOUND:] synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=C1C(=O)NC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02796 "KEGG COMPOUND" is_a: CHEBI:38459 [Term] id: CHEBI:17397 name: 3-methyloxindole alt_id: CHEBI:1608 alt_id: CHEBI:11861 alt_id: CHEBI:20137 synonym: "3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Dihydro-3-methyl-2H-indol-2-one" RELATED [KEGG COMPOUND:] synonym: "3-Methyloxindole" EXACT [KEGG COMPOUND:] synonym: "3-methyloxindole" EXACT [IntEnz:] synonym: "C9H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1C(=O)NC2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1504-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C02366 "KEGG COMPOUND" is_a: CHEBI:38459 is_a: CHEBI:38460 [Term] id: CHEBI:27539 name: isatin alt_id: CHEBI:24879 alt_id: CHEBI:43625 alt_id: CHEBI:5978 synonym: "1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "indole-2,3-dione" RELATED [NIST Chemistry WebBook:] synonym: "ISATIN" EXACT [MSDchem:] synonym: "Isatin" EXACT [KEGG COMPOUND:] synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC2=CC=CC=C2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI:] xref: Gmelin:165206 "Gmelin Registry Number" xref: Beilstein:383659 "Beilstein Registry Number" xref: ChemIDplus:91-56-5 "CAS Registry Number" xref: NIST Chemistry WebBook:91-56-5 "CAS Registry Number" xref: MSDchem:ISN "MSDchem" xref: KEGG COMPOUND:91-56-5 "CAS Registry Number" xref: KEGG COMPOUND:C11129 "KEGG COMPOUND" is_a: CHEBI:24829 [Term] id: CHEBI:16050 name: N-acetylisatin alt_id: CHEBI:7206 alt_id: CHEBI:12469 alt_id: CHEBI:21613 synonym: "1-Acetyl-indole-2,3-dione" RELATED [ChemIDplus:] synonym: "1-Acetylisatin" RELATED [ChemIDplus:] synonym: "1-acetyl-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylisatin" RELATED [ChemIDplus:] synonym: "N-Acetylisatin" EXACT [KEGG COMPOUND:] synonym: "N-acetylisatin" EXACT [IntEnz:] synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N1C(=O)C(=O)C2=CC=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:574-17-4 "CAS Registry Number" xref: KEGG COMPOUND:C02172 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:27539 [Term] id: CHEBI:44274 name: 1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione relationship: has_functional_parent CHEBI:27539 is_a: CHEBI:35358 [Term] id: CHEBI:35847 name: tenidap synonym: "(3Z)-5-chloro-3-[hydroxy(2-thienyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-5-Chloro-3-(alpha-hydroxy-2-thenylidene)-2-oxo-1-indolinecarboxamide" RELATED [ChemIDplus:] synonym: "Tenidap" EXACT [ChemIDplus:] synonym: "C14H9ClN2O3S" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c3cc(Cl)ccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-/f/h16H2" RELATED InChI [ChEBI:] xref: ChemIDplus:120210-48-2 "CAS Registry Number" is_a: CHEBI:35475 is_a: CHEBI:35544 is_a: CHEBI:24828 is_a: CHEBI:47857 is_a: CHEBI:26961 is_a: CHEBI:36683 [Term] id: CHEBI:37989 name: Cy5 dye synonym: "[H]C(=CC([H])=C1Cc2ccccc2N1[*])C=C([H])C3=[N+]([*])c4ccccc4C3" RELATED SMILES [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:24828 [Term] id: CHEBI:37987 name: Cy3 dye synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=C3Cc4ccccc4N3[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:37960 is_a: CHEBI:24828 [Term] id: CHEBI:38046 name: Cy3-bifunctional dye(1-) synonym: "[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c3ccc(cc3C1(C)C)S([O-])(=O)=O)=C4N(CCCCCC(=O)ON5C(=O)CCC5=O)c6ccc(cc6C4(C)C)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1/fC43H49N4O14S2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:37987 relationship: is_conjugate_base_of CHEBI:37990 [Term] id: CHEBI:38460 name: methylindoles synonym: "methylindole" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:9171 name: skatole synonym: "3-Methylindole" RELATED [KEGG COMPOUND:] synonym: "3-methyl-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "3-methyl-4,5-benzopyrrole" RELATED [ChemIDplus:] synonym: "beta-methylindole" RELATED [NIST Chemistry WebBook:] synonym: "Skatol" RELATED [ChemIDplus:] synonym: "Skatole" EXACT [KEGG COMPOUND:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:111296 "Beilstein Registry Number" xref: Gmelin:396961 "Gmelin Registry Number" xref: ChemIDplus:83-34-1 "CAS Registry Number" xref: KEGG COMPOUND:83-34-1 "CAS Registry Number" xref: NIST Chemistry WebBook:83-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C08313 "KEGG COMPOUND" is_a: CHEBI:38460 [Term] id: CHEBI:24823 name: indoleacetaldehydes is_a: CHEBI:24828 [Term] id: CHEBI:18086 name: indol-3-ylacetaldehyde alt_id: CHEBI:11477 alt_id: CHEBI:5902 alt_id: CHEBI:14445 alt_id: CHEBI:24798 synonym: "1H-indol-3-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1H-Indole-3-acetaldehyde" RELATED [ChemIDplus:] synonym: "2-(Indol-3-yl)acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Indole-3-acetaldehyde" RELATED [KEGG COMPOUND:] synonym: "Indoleacetaldehyde" RELATED [KEGG COMPOUND:] synonym: "indole-3-acetaldehyde" RELATED [IntEnz:] synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CC1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:121586 "Beilstein Registry Number" xref: ChemIDplus:2591-98-2 "CAS Registry Number" xref: KEGG COMPOUND:2591-98-2 "CAS Registry Number" xref: KEGG COMPOUND:C00637 "KEGG COMPOUND" is_a: CHEBI:24823 [Term] id: CHEBI:43295 name: indoline alt_id: CHEBI:33071 alt_id: CHEBI:43292 synonym: "2,3-dihydro-1H-indole" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroindole" RELATED [NIST Chemistry WebBook:] synonym: "INDOLINE" EXACT [MSDchem:] synonym: "C8H9N" RELATED FORMULA [ChEBI:] synonym: "C1CC2=CC=CC=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:111915 "Beilstein Registry Number" xref: Gmelin:27284 "Gmelin Registry Number" xref: ChemIDplus:496-15-1 "CAS Registry Number" xref: NIST Chemistry WebBook:496-15-1 "CAS Registry Number" xref: MSDchem:IDM "MSDchem" is_a: CHEBI:24828 [Term] id: CHEBI:31349 name: carbazochrome relationship: has_functional_parent CHEBI:28306 is_a: CHEBI:24828 [Term] id: CHEBI:46921 name: indolecarboxamides is_a: CHEBI:24828 is_a: CHEBI:29347 [Term] id: CHEBI:27162 name: tryptamines def: "Tryptamine and its substitution derivatives." [] is_a: CHEBI:24828 [Term] id: CHEBI:48282 name: 5-methoxy-N,N-diisopropyltryptamine synonym: "5-MeO-DIPT" RELATED [DrugBank:] synonym: "5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [DrugBank:] synonym: "N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine" RELATED [IUPAC:] synonym: "N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine" RELATED [IUPAC:] synonym: "N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H26N2O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3" RELATED InChI [ChEBI:] xref: ChemIDplus:4021-34-5 "CAS Registry Number" xref: Beilstein:482371 "Beilstein Registry Number" xref: DrugBank:DB01441 "DrugBank" is_a: CHEBI:27162 is_a: CHEBI:35499 relationship: has_functional_parent CHEBI:48286 relationship: has_functional_parent CHEBI:2089 [Term] id: CHEBI:48286 name: N,N-diisopropyltryptamine synonym: "N,N-bis(1-methylethyl)-1H-indole-3-ethanamine" RELATED [ChemIDplus:] synonym: "N,N-diisopropyltryptamine" EXACT [ChemIDplus:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine" RELATED [IUPAC:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine" RELATED [IUPAC:] synonym: "DIPT" RELATED [ChEBI:] synonym: "C16H24N2" RELATED FORMULA [ChEBI:] synonym: "CC(C)N(CCc1c[nH]c2ccccc12)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:14780-24-6 "CAS Registry Number" xref: Beilstein:185763 "Beilstein Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:46144 name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol synonym: "N[C@@H](O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27162 [Term] id: CHEBI:48292 name: 5-carboxamidotryptamine synonym: "3-(2-aminoethyl)-1H-indole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-CT" RELATED [IUPHAR:] synonym: "5-Carboxamide tryptamine" RELATED [ChemIDplus:] synonym: "5-Carboxyamidotryptamine" RELATED [ChemIDplus:] synonym: "C11H13N3O" RELATED FORMULA [ChEBI:] synonym: "NCCc1c[nH]c2ccc(cc12)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)/f/h13H2" RELATED InChI [ChEBI:] xref: Beilstein:6143200 "Beilstein Registry Number" xref: ChemIDplus:74885-09-9 "CAS Registry Number" is_a: CHEBI:27162 [Term] id: CHEBI:48295 name: alpha-methylserotonin synonym: "3-(2-aminopropyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-methyl-5-HT" RELATED [IUPHAR:] synonym: "alpha-methyl-5-hydroxytryptamine" RELATED [ChEBI:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "CC(N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:159423 "Beilstein Registry Number" is_a: CHEBI:27162 is_a: CHEBI:35941 [Term] id: CHEBI:48297 name: (S)-alpha-methylserotonin synonym: "3-[(2S)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6568291 "Beilstein Registry Number" is_a: CHEBI:48295 relationship: is_enantiomer_of CHEBI:48298 [Term] id: CHEBI:48298 name: (R)-alpha-methylserotonin synonym: "3-[(2R)-2-aminopropyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H14N2O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H](N)Cc1c[nH]c2ccc(O)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6568292 "Beilstein Registry Number" is_a: CHEBI:48295 relationship: is_enantiomer_of CHEBI:48297 [Term] id: CHEBI:2089 name: O-methylserotonin synonym: "2-(5-methoxy-1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(5-methoxyindol-3-yl)ethylamine" RELATED [ChemIDplus:] synonym: "3-(2-aminoethyl)-5-methoxyindole" RELATED [ChemIDplus:] synonym: "5-MT" RELATED [IUPHAR:] synonym: "5-MeOT" RELATED [IUPHAR:] synonym: "5-Methoxytryptamine" RELATED [KEGG COMPOUND:] synonym: "5-methoxy-1H-indole-3-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "5MOT" RELATED [ChemIDplus:] synonym: "mexamine" RELATED [NIST Chemistry WebBook:] synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2[nH]cc(CCN)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:1220927 "Gmelin Registry Number" xref: Beilstein:145587 "Beilstein Registry Number" xref: ChemIDplus:608-07-1 "CAS Registry Number" xref: KEGG COMPOUND:608-07-1 "CAS Registry Number" xref: NIST Chemistry WebBook:608-07-1 "CAS Registry Number" xref: KEGG COMPOUND:C05659 "KEGG COMPOUND" is_a: CHEBI:27162 is_a: CHEBI:35941 [Term] id: CHEBI:48558 name: roxindole synonym: "3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol" RELATED [ChemIDplus:] synonym: "3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol" RELATED [IUPHAR:] synonym: "3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "roxindole" RELATED INN [ChEBI:] synonym: "C23H26N2O" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:112192-04-8 "CAS Registry Number" xref: Beilstein:5855538 "Beilstein Registry Number" is_a: CHEBI:37890 is_a: CHEBI:48278 is_a: CHEBI:24828 is_a: CHEBI:36820 [Term] id: CHEBI:48559 name: phenylindoles synonym: "phenylindole" RELATED [ChEBI:] is_a: CHEBI:24828 [Term] id: CHEBI:48594 name: biindoles is_a: CHEBI:36820 is_a: CHEBI:24828 [Term] id: CHEBI:48845 name: eseroline synonym: "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N2O" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12N(C)CC[C@@]1(C)c3cc(O)ccc3N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:469-22-7 "CAS Registry Number" xref: Beilstein:85274 "Beilstein Registry Number" is_a: CHEBI:35482 is_a: CHEBI:24828 [Term] id: CHEBI:33067 name: 1H-indol-5-amine synonym: "1H-indol-5-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminoindole" RELATED [NIST Chemistry WebBook:] synonym: "indol-5-ylamine" RELATED [ChemIDplus:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "NC1=CC=C2NC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:112348 "Beilstein Registry Number" xref: ChemIDplus:5192-03-0 "CAS Registry Number" xref: NIST Chemistry WebBook:5192-03-0 "CAS Registry Number" is_a: CHEBI:24828 [Term] id: CHEBI:33066 name: 1H-indol-2-amine synonym: "1H-indol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "NC1=CC2=CC=CC=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:112260 "Beilstein Registry Number" xref: ChemIDplus:56480-48-9 "CAS Registry Number" is_a: CHEBI:24828 [Term] id: CHEBI:50182 name: 3,3'-diindolylmethane synonym: "3,3'-methylenebis(1H-indole)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-methylenebis-1H-indole" RELATED [ChemIDplus:] synonym: "DIM" RELATED [ChEBI:] synonym: "bis-1H-indol-3-ylmethane" RELATED [ChEBI:] synonym: "C17H14N2" RELATED FORMULA [ChemIDplus:] synonym: "C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1968-05-4 "CAS Registry Number" xref: Beilstein:223072 "Beilstein Registry Number" is_a: CHEBI:24828 is_a: CHEBI:35610 is_a: CHEBI:50183 [Term] id: CHEBI:24897 name: isoindoles is_a: CHEBI:22728 [Term] id: CHEBI:23528 name: cytochalasins is_a: CHEBI:24897 [Term] id: CHEBI:23527 name: cytochalasin B is_a: CHEBI:23528 [Term] id: CHEBI:3654 name: chlorthalidone synonym: "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline" RELATED [ChemIDplus:] synonym: "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine" RELATED [ChemIDplus:] synonym: "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine" RELATED [ChemIDplus:] synonym: "Chlortalidone" RELATED [KEGG COMPOUND:] synonym: "Chlorthalidone" EXACT [KEGG COMPOUND:] synonym: "chlorphthalidolone" RELATED [ChemIDplus:] synonym: "phthalamodine" RELATED [ChemIDplus:] synonym: "phthalamudine" RELATED [ChemIDplus:] synonym: "C14H11ClN2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/f/h17H,16H2" RELATED InChI [ChEBI:] xref: Beilstein:312295 "Beilstein Registry Number" xref: ChemIDplus:77-36-1 "CAS Registry Number" xref: KEGG COMPOUND:77-36-1 "CAS Registry Number" xref: KEGG COMPOUND:C06908 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:24897 is_a: CHEBI:36683 [Term] id: CHEBI:37847 name: imidazopyrazines synonym: "imidazopyrazine" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:37846 name: imidazo[1,2-a]pyrazine synonym: "6H5N3" RELATED FORMULA [ChEBI:] synonym: "c1cn2ccnc2cn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:606562 "Beilstein Registry Number" is_a: CHEBI:37847 is_a: CHEBI:38180 [Term] id: CHEBI:41821 name: (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:37142 is_a: CHEBI:35924 [Term] id: CHEBI:47360 name: (2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:35924 is_a: CHEBI:37141 [Term] id: CHEBI:41792 name: (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:37847 is_a: CHEBI:35924 is_a: CHEBI:25477 [Term] id: CHEBI:41784 name: (2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one is_a: CHEBI:35924 is_a: CHEBI:37847 [Term] id: CHEBI:37947 name: benzothiazoles is_a: CHEBI:27171 is_a: CHEBI:38106 is_a: CHEBI:38101 [Term] id: CHEBI:45993 name: benzothiazole synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Thia-3-azaindene" RELATED [ChemIDplus:] synonym: "BENZOTHIAZOLE" EXACT [MSDchem:] synonym: "Benzosulfonazole" RELATED [ChemIDplus:] synonym: "Benzothiazol" RELATED [NIST Chemistry WebBook:] synonym: "C7H5NS" RELATED FORMULA [ChemIDplus:] synonym: "c1ccc2scnc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:109468 "Beilstein Registry Number" xref: ChemIDplus:95-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:95-16-9 "CAS Registry Number" xref: MSDchem:THZ "MSDchem" is_a: CHEBI:37947 [Term] id: CHEBI:45540 name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:34262 name: 1,3-benzothiazole-2-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:34292 name: 2-sulfanyl-1,3-benzothiazole is_a: CHEBI:37947 [Term] id: CHEBI:1217 name: 2-methylthio-1,3-benzothiazole is_a: CHEBI:37947 [Term] id: CHEBI:41239 name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid is_a: CHEBI:37947 is_a: CHEBI:33551 [Term] id: CHEBI:39974 name: N-[(3-nitro-4-\{[2-(phenylsulfanyl)ethyl]amino\}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide is_a: CHEBI:35716 is_a: CHEBI:37947 is_a: CHEBI:22702 is_a: CHEBI:35358 [Term] id: CHEBI:41636 name: 3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one is_a: CHEBI:37947 is_a: CHEBI:46908 [Term] id: CHEBI:42316 name: 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium is_a: CHEBI:37947 is_a: CHEBI:33551 [Term] id: CHEBI:41911 name: 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 [Term] id: CHEBI:46475 name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide is_a: CHEBI:37947 is_a: CHEBI:35358 [Term] id: CHEBI:46406 name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione is_a: CHEBI:37947 [Term] id: CHEBI:34830 name: mefenacet is_a: CHEBI:37947 relationship: has_functional_parent CHEBI:28884 [Term] id: CHEBI:44768 name: [\{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl\}(difluoro)methyl]phosphonic acid is_a: CHEBI:37947 is_a: CHEBI:48912 is_a: CHEBI:37143 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:38063 name: quinolizines is_a: CHEBI:27171 [Term] id: CHEBI:26516 name: quinolizidines is_a: CHEBI:38063 [Term] id: CHEBI:26515 name: quinolizidine alkaloids is_a: CHEBI:26516 is_a: CHEBI:22315 [Term] id: CHEBI:28012 name: lupinine alt_id: CHEBI:25084 alt_id: CHEBI:6573 synonym: "1S-cis-octahydro-2H-quinolizine-1-methanol" RELATED [ChEBI:] synonym: "(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "Lupinine" EXACT [KEGG COMPOUND:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:486-70-4 "CAS Registry Number" xref: KEGG COMPOUND:C10773 "KEGG COMPOUND" is_a: CHEBI:26515 [Term] id: CHEBI:46751 name: quinolizidine synonym: "norlupinane" RELATED [ChemIDplus:] synonym: "octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17N" RELATED FORMULA [ChEBI:] synonym: "C1CCN2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2" RELATED InChI [ChEBI:] xref: Beilstein:103875 "Beilstein Registry Number" xref: ChemIDplus:493-10-7 "CAS Registry Number" is_a: CHEBI:26516 [Term] id: CHEBI:46752 name: 4-methylquinolizidine synonym: "4-methyloctahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H19N" RELATED FORMULA [ChEBI:] synonym: "CC1CCCC2CCCCN12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:104939 "Beilstein Registry Number" is_a: CHEBI:26516 [Term] id: CHEBI:39031 name: perfluoro-4-methylquinolizidine synonym: "1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9a-hexadecafluoro-6-(trifluoromethyl)octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:] synonym: "F-4-methyloctahydroquinolizine" RELATED [ChEBI:] synonym: "FMOQ" RELATED [ChEBI:] synonym: "perfluoro-4-methyloctahydroquinolizine" RELATED [ChEBI:] synonym: "C10F19N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27" RELATED InChI [ChEBI:] xref: Beilstein:6016986 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:46752 is_a: CHEBI:38849 [Term] id: CHEBI:38086 name: benzoxathioles is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:38087 name: 2,1-benzoxathioles is_a: CHEBI:38086 [Term] id: CHEBI:37942 name: thienopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:37941 name: clopidogrel is_a: CHEBI:37942 is_a: CHEBI:36683 [Term] id: CHEBI:3759 name: clopidogrel sulfate relationship: has_functional_parent CHEBI:37941 is_a: CHEBI:38017 [Term] id: CHEBI:22720 name: benzodiazepines def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to a diazepine ring." [] synonym: "benzodiazepines" EXACT [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:50268 [Term] id: CHEBI:22719 name: benzodiazepine alkaloids is_a: CHEBI:22720 is_a: CHEBI:22315 [Term] id: CHEBI:35500 name: 1,4-benzodiazepinones is_a: CHEBI:22720 [Term] id: CHEBI:49575 name: diazepam alt_id: CHEBI:4494 alt_id: CHEBI:49574 synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Diazepam" EXACT [KEGG COMPOUND:] synonym: "Valium" RELATED [ChemIDplus:] synonym: "methyl diazepinone" RELATED [ChemIDplus:] synonym: "C16H13ClN2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:124061 "Gmelin Registry Number" xref: ChemIDplus:439-14-5 "CAS Registry Number" xref: KEGG COMPOUND:439-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:439-14-5 "CAS Registry Number" xref: Beilstein:754371 "Beilstein Registry Number" xref: KEGG COMPOUND:C06948 "KEGG COMPOUND" xref: KEGG DRUG:D00293 "KEGG DRUG" xref: MSDchem:DZP "MSDchem" is_a: CHEBI:35500 is_a: CHEBI:35474 is_a: CHEBI:35623 is_a: CHEBI:35717 is_a: CHEBI:36683 [Term] id: CHEBI:31782 name: lormetazepam is_a: CHEBI:35500 is_a: CHEBI:36683 [Term] id: CHEBI:7624 name: nordazepam is_a: CHEBI:35500 is_a: CHEBI:36683 [Term] id: CHEBI:7823 name: oxazepam synonym: "(+-)-Oxazepam" RELATED [ChemIDplus:] synonym: "(RS)-Oxazepam" RELATED [ChemIDplus:] synonym: "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxazepam" EXACT [KEGG COMPOUND:] synonym: "Serax" RELATED [ChemIDplus:] synonym: "Tazepam" RELATED [ChemIDplus:] synonym: "C15H11ClN2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H" RELATED InChI [ChEBI:] xref: ChemIDplus:604-75-1 "CAS Registry Number" xref: KEGG COMPOUND:604-75-1 "CAS Registry Number" xref: KEGG COMPOUND:C07359 "KEGG COMPOUND" is_a: CHEBI:35500 is_a: CHEBI:36683 [Term] id: CHEBI:3611 name: chlordiazepoxide synonym: "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide" RELATED [NIST Chemistry WebBook:] synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CDP" RELATED [NIST Chemistry WebBook:] synonym: "Helogaphen" RELATED BRAND_NAME [DrugBank:] synonym: "Libritabs" RELATED BRAND_NAME [ChemIDplus:] synonym: "Multum" RELATED BRAND_NAME [DrugBank:] synonym: "Risolid" RELATED BRAND_NAME [DrugBank:] synonym: "Silibrin" RELATED BRAND_NAME [DrugBank:] synonym: "Tropium" RELATED BRAND_NAME [ChemIDplus:] synonym: "chlordiazepoxide" RELATED INN [ChemIDplus:] synonym: "chlordiazepoxide base" RELATED [DrugBank:] synonym: "chlordiazepoxidum" RELATED INN [ChemIDplus:] synonym: "clopoxide" RELATED [NIST Chemistry WebBook:] synonym: "methaminodiazepoxide" RELATED [ChemIDplus:] synonym: "C16H14ClN3O" RELATED FORMULA [KEGG DRUG:] synonym: "CNC1=Nc2ccc(Cl)cc2C(c3ccccc3)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:550356 "Beilstein Registry Number" xref: ChemIDplus:58-25-3 "CAS Registry Number" xref: NIST Chemistry WebBook:58-25-3 "CAS Registry Number" xref: KEGG DRUG:D00267 "KEGG DRUG" xref: DrugBank:DB00475 "DrugBank" xref: Patent:US2893992 "Patent" is_a: CHEBI:22720 is_a: CHEBI:35580 is_a: CHEBI:36683 relationship: is_part_of CHEBI:3612 [Term] id: CHEBI:35676 name: benzazepines def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring." [] synonym: "benzazepine" RELATED [ChEBI:] synonym: "benzoazepines" RELATED [ChEBI:] is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38523 name: benzazepine alkaloids is_a: CHEBI:22315 is_a: CHEBI:35676 [Term] id: CHEBI:26518 name: quinuclidines is_a: CHEBI:27171 [Term] id: CHEBI:38192 name: pyranopyridines is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38101 [Term] id: CHEBI:38197 name: furopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38295 name: azabicycloalkanes is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:18945 name: diazabicyclononanes synonym: "1,5-diazabicyclononane" RELATED [ChEBI:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38295 [Term] id: CHEBI:35988 name: 1,5-diazabicyclo[3.3.1]nonane synonym: "1,5-Diazabicyclo(3.3.1)nonane" RELATED [ChemIDplus:] synonym: "1,5-diazabicyclo[3.3.1]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2" RELATED FORMULA [ChemIDplus:] synonym: "C1CN2CCCN(C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:281-17-4 "CAS Registry Number" xref: NIST Chemistry WebBook:281-17-4 "CAS Registry Number" xref: Beilstein:605609 "Beilstein Registry Number" is_a: CHEBI:18945 [Term] id: CHEBI:35989 name: 1,5-diazabicyclo[3.2.2]nonane synonym: "1,5-Diazabicyclo(3.2.2)nonane" RELATED [ChemIDplus:] synonym: "1,5-diazabicyclo[3.2.2]nonane" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H14N2" RELATED FORMULA [ChEBI:] synonym: "C1CN2CCN(C1)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2" RELATED InChI [ChEBI:] xref: Beilstein:104325 "Beilstein Registry Number" xref: ChemIDplus:283-47-6 "CAS Registry Number" xref: NIST Chemistry WebBook:283-47-6 "CAS Registry Number" is_a: CHEBI:18945 [Term] id: CHEBI:37332 name: tropane alkaloids alt_id: CHEBI:27155 alt_id: CHEBI:27154 is_a: CHEBI:38295 is_a: CHEBI:22315 [Term] id: CHEBI:15742 name: pseudotropine alt_id: CHEBI:26363 alt_id: CHEBI:14963 alt_id: CHEBI:8609 alt_id: CHEBI:45199 synonym: "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3beta-ol" RELATED [NIST Chemistry WebBook:] synonym: "3-pseudotropanol" RELATED [ChemIDplus:] synonym: "3beta-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "psi-tropine" RELATED [ChemIDplus:] synonym: "exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "pseudotropanol" RELATED [NIST Chemistry WebBook:] synonym: "tropan-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudotropine" EXACT [IntEnz:] synonym: "Pseudotropine" EXACT [KEGG COMPOUND:] synonym: "PSEUDOTROPINE" EXACT [MSDchem:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:135-97-7 "CAS Registry Number" xref: Beilstein:80189 "Beilstein Registry Number" xref: ChemIDplus:135-97-7 "CAS Registry Number" xref: KEGG COMPOUND:135-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C02066 "KEGG COMPOUND" xref: MSDchem:PTO "MSDchem" is_a: CHEBI:37332 [Term] id: CHEBI:15884 name: tropine alt_id: CHEBI:27158 alt_id: CHEBI:9758 alt_id: CHEBI:15269 synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3alpha-ol" RELATED [NIST Chemistry WebBook:] synonym: "3alpha-tropanol" RELATED [NIST Chemistry WebBook:] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" RELATED [NIST Chemistry WebBook:] synonym: "tropan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "tropanol" RELATED [ChemIDplus:] synonym: "3alpha-Tropanol" RELATED [KEGG COMPOUND:] synonym: "Tropine" EXACT [KEGG COMPOUND:] synonym: "tropine" EXACT [IntEnz:] synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1C[C@H](O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:120-29-6 "CAS Registry Number" xref: Beilstein:80188 "Beilstein Registry Number" xref: ChemIDplus:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:120-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C00729 "KEGG COMPOUND" is_a: CHEBI:37332 [Term] id: CHEBI:16656 name: tropinone alt_id: CHEBI:15270 alt_id: CHEBI:9760 alt_id: CHEBI:46048 alt_id: CHEBI:27159 synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [IUPAC:] synonym: "1alphaH,5alphaH-tropan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-tropinone" RELATED [ChemIDplus:] synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-8-azabicyclo[3.2.1]octan-3-one" RELATED [NIST Chemistry WebBook:] synonym: "Tropinon" RELATED [ChemIDplus:] synonym: "tropan-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "tropinone" EXACT [IntEnz:] synonym: "3-Tropanone" RELATED [KEGG COMPOUND:] synonym: "Tropinone" EXACT [KEGG COMPOUND:] synonym: "8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE" RELATED [MSDchem:] synonym: "C8H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@H]2CC[C@@H]1CC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+" RELATED InChI [ChEBI:] xref: Beilstein:1524439 "Beilstein Registry Number" xref: Gmelin:1568090 "Gmelin Registry Number" xref: Beilstein:4658547 "Beilstein Registry Number" xref: NIST Chemistry WebBook:532-24-1 "CAS Registry Number" xref: KEGG COMPOUND:532-24-1 "CAS Registry Number" xref: KEGG COMPOUND:C00783 "KEGG COMPOUND" xref: MSDchem:TNE "MSDchem" xref: ChemIDplus:532-24-1 "CAS Registry Number" is_a: CHEBI:37332 [Term] id: CHEBI:27958 name: cocaine alt_id: CHEBI:41642 alt_id: CHEBI:3801 alt_id: CHEBI:23346 def: "An alkaloid obtained from leaves of the South American shrub Erythroxylon coca." [] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)" RELATED [NIST Chemistry WebBook:] synonym: "l-cocaine" RELATED [ChemIDplus:] synonym: "Kokain" RELATED [ChEBI:] synonym: "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester" RELATED [NIST Chemistry WebBook:] synonym: "cocainum" RELATED [ChEBI:] synonym: "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" RELATED [ChEBI:] synonym: "methyl benzoylecgonine" RELATED [ChemIDplus:] synonym: "COCAINE" EXACT [MSDchem:] synonym: "Cocaine" EXACT [KEGG COMPOUND:] synonym: "beta-Cocain" RELATED [KEGG COMPOUND:] synonym: "l-Cocain" RELATED [KEGG COMPOUND:] synonym: "C17H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c3ccccc3)C(=O)OC)N2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: Gmelin:170209 "Gmelin Registry Number" xref: Beilstein:3621912 "Beilstein Registry Number" xref: NIST Chemistry WebBook:50-36-2 "CAS Registry Number" xref: Beilstein:5291037 "Beilstein Registry Number" xref: Beilstein:91034 "Beilstein Registry Number" xref: MSDchem:COC "MSDchem" xref: KEGG COMPOUND:50-36-2 "CAS Registry Number" xref: KEGG COMPOUND:C01416 "KEGG COMPOUND" xref: ChemIDplus:50-36-2 "CAS Registry Number" is_a: CHEBI:36333 is_a: CHEBI:35337 is_a: CHEBI:37332 [Term] id: CHEBI:42946 name: glycoluril alt_id: CHEBI:42940 alt_id: CHEBI:37082 synonym: "acetylene carbamide" RELATED [NIST Chemistry WebBook:] synonym: "acetylenediureine" RELATED [NIST Chemistry WebBook:] synonym: "acetyleneurea" RELATED [ChemIDplus:] synonym: "diurea glyoxalate" RELATED [ChemIDplus:] synonym: "glycoluril" EXACT [ChemIDplus:] synonym: "glyoxalbiuret" RELATED [ChemIDplus:] synonym: "glyoxaldiureine" RELATED [NIST Chemistry WebBook:] synonym: "tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2NC(=O)NC2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H" RELATED InChI [ChEBI:] xref: Beilstein:128826 "Beilstein Registry Number" xref: ChemIDplus:496-46-8 "CAS Registry Number" xref: NIST Chemistry WebBook:496-46-8 "CAS Registry Number" is_a: CHEBI:38295 is_a: CHEBI:47857 [Term] id: CHEBI:37083 name: cis-glycoluril synonym: "cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "GLYCOLURIL" RELATED [MSDchem:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+/f/h5-8H" RELATED InChI [ChEBI:] xref: Beilstein:5153 "Beilstein Registry Number" xref: MSDchem:GLL "MSDchem" is_a: CHEBI:42946 [Term] id: CHEBI:37085 name: trans-glycoluril synonym: "trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12NC(=O)N[C@]1([H])NC(=O)N2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-/f/h5-8H" RELATED InChI [ChEBI:] is_a: CHEBI:42946 [Term] id: CHEBI:38296 name: cyclopentapyrroles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38297 name: thiabicycloalkanes is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:38298 name: benzodioxoles is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:32687 name: piperonyl butoxide synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "(butylcarbityl)(6-propylpiperonyl)ether" RELATED [ChemIDplus:] synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" RELATED [NIST Chemistry WebBook:] synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "6-propylpiperonyl butyl diethylene glycol ether" RELATED [NIST Chemistry WebBook:] synonym: "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "butyl carbitol 6-propylpiperonyl ether" RELATED [ChemIDplus:] synonym: "C19H30O5" RELATED FORMULA [ChemIDplus:] synonym: "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:288063 "Beilstein Registry Number" xref: ChemIDplus:51-03-6 "CAS Registry Number" xref: NIST Chemistry WebBook:51-03-6 "CAS Registry Number" is_a: CHEBI:25943 is_a: CHEBI:38298 [Term] id: CHEBI:38733 name: benzodioxole synonym: "benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38298 [Term] id: CHEBI:38732 name: 1,3-benzodioxole synonym: "1,2-(methylenedioxy)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,2-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dioxaindan" RELATED [NIST Chemistry WebBook:] synonym: "2H-1,3-benzodioxole" RELATED [ChemIDplus:] synonym: "3,4-methylenedioxybenzene" RELATED [ChemIDplus:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "C1Oc2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:115506 "Beilstein Registry Number" xref: ChemIDplus:274-09-9 "CAS Registry Number" xref: NIST Chemistry WebBook:274-09-9 "CAS Registry Number" is_a: CHEBI:38733 [Term] id: CHEBI:38734 name: 3H-1,2-benzodioxole synonym: "3H-1,2-benzodioxole" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6O2" RELATED FORMULA [ChEBI:] synonym: "C1OOc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2" RELATED InChI [ChEBI:] is_a: CHEBI:38733 [Term] id: CHEBI:41488 name: (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione is_a: CHEBI:48346 is_a: CHEBI:38298 [Term] id: CHEBI:22715 name: benzimidazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:27822 name: 2-aminobenzimidazole alt_id: CHEBI:19467 alt_id: CHEBI:1016 synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Iminobenzimidazoline" RELATED [ChemIDplus:] synonym: "Benzimidazol-2-ylamine" RELATED [ChemIDplus:] synonym: "2-Aminobenzimidazole" EXACT [KEGG COMPOUND:] synonym: "C7H7N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1nc2ccccc2[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:116525 "Beilstein Registry Number" xref: ChemIDplus:934-32-7 "CAS Registry Number" xref: NIST Chemistry WebBook:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:934-32-7 "CAS Registry Number" xref: KEGG COMPOUND:C10901 "KEGG COMPOUND" is_a: CHEBI:46984 is_a: CHEBI:22715 [Term] id: CHEBI:23809 name: dimethylbenzimidazoles is_a: CHEBI:22715 [Term] id: CHEBI:15890 name: 5,6-dimethylbenzimidazole alt_id: CHEBI:20516 alt_id: CHEBI:14172 alt_id: CHEBI:42126 alt_id: CHEBI:4620 synonym: "5,6-dimethyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimedazol" RELATED [ChemIDplus:] synonym: "Dimedazole" RELATED [ChemIDplus:] synonym: "Dimesol" RELATED [ChemIDplus:] synonym: "Dimezol" RELATED [ChemIDplus:] synonym: "5,6-DIMETHYLBENZIMIDAZOLE" EXACT [MSDchem:] synonym: "5,6-Dimethylbenzimidazole" EXACT [KEGG COMPOUND:] synonym: "Dimethylbenzimidazole" RELATED [KEGG COMPOUND:] synonym: "C9H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc[nH]c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:116595 "Beilstein Registry Number" xref: Gmelin:279255 "Gmelin Registry Number" xref: ChemIDplus:582-60-5 "CAS Registry Number" xref: MSDchem:DMD "MSDchem" xref: KEGG COMPOUND:582-60-5 "CAS Registry Number" xref: KEGG COMPOUND:C03114 "KEGG COMPOUND" is_a: CHEBI:23809 [Term] id: CHEBI:46884 name: bibenzimidazoles is_a: CHEBI:36820 is_a: CHEBI:22715 [Term] id: CHEBI:34892 name: nocodazole synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [ChemIDplus:] synonym: "Nocodazole" EXACT [KEGG COMPOUND:] synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" RELATED [ChemIDplus:] synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "nocodazol" RELATED INN [ChemIDplus:] synonym: "nocodazole" RELATED INN [KEGG DRUG:] synonym: "nocodazolum" RELATED INN [ChemIDplus:] synonym: "C14H11N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h15,17H" RELATED InChI [ChEBI:] xref: Beilstein:1085978 "Beilstein Registry Number" xref: ChemIDplus:31430-18-9 "CAS Registry Number" xref: KEGG COMPOUND:31430-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13719 "KEGG COMPOUND" xref: KEGG DRUG:D05197 "KEGG DRUG" is_a: CHEBI:26961 is_a: CHEBI:22715 [Term] id: CHEBI:7915 name: pantoprazole synonym: "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] is_a: CHEBI:49201 is_a: CHEBI:49200 is_a: CHEBI:22715 relationship: is_conjugate_acid_of CHEBI:50358 [Term] id: CHEBI:38485 name: indolizines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38511 name: indolizidine alkaloids synonym: "indolizine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 is_a: CHEBI:38485 [Term] id: CHEBI:27860 name: castanospermine alt_id: CHEBI:23050 alt_id: CHEBI:3459 is_a: CHEBI:38511 [Term] id: CHEBI:9173 name: slaframine is_a: CHEBI:38511 [Term] id: CHEBI:48703 name: tashiromine synonym: "rel-(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] xref: Beilstein:4954563 "Beilstein Registry Number" is_a: CHEBI:38511 [Term] id: CHEBI:48704 name: (+)-tashiromine synonym: "(8S,8aR)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCN1CCC[C@@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3587703 "Beilstein Registry Number" is_a: CHEBI:48703 relationship: is_enantiomer_of CHEBI:48702 [Term] id: CHEBI:48702 name: (-)-tashiromine synonym: "(8R,8aS)-octahydroindolizin-8-ylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H17NO" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCN1CCC[C@H]2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3587704 "Beilstein Registry Number" xref: Beilstein:3587707 "Beilstein Registry Number" is_a: CHEBI:48703 relationship: is_enantiomer_of CHEBI:48704 [Term] id: CHEBI:38522 name: pyrrolizines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38521 name: pyrrolizine alkaloids is_a: CHEBI:22315 is_a: CHEBI:38522 [Term] id: CHEBI:38530 name: quinazolines is_a: CHEBI:27171 [Term] id: CHEBI:36470 name: quinazoline alkaloids is_a: CHEBI:22315 is_a: CHEBI:38530 [Term] id: CHEBI:9506 name: tetrodotoxin synonym: "(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol" EXACT IUPAC_NAME [IUPAC:] synonym: "TTX" RELATED [ChemIDplus:] synonym: "Tetrodotoxin" EXACT [KEGG COMPOUND:] synonym: "fugu poison" RELATED [ChemIDplus:] synonym: "maculotoxin" RELATED [ChemIDplus:] synonym: "octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol" RELATED [ChEBI:] synonym: "spheroidine" RELATED [ChemIDplus:] synonym: "tarichatoxin" RELATED [ChemIDplus:] synonym: "tetrodontoxin" RELATED [ChemIDplus:] synonym: "C11H17N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12O[C@@]3(O)O[C@]([H])([C@]4([H])[C@@H](O)NC(=N)N[C@]4([C@H]1O)[C@@H]3O)[C@@]2(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5?,6-,7+,9+,10-,11+/m1/s1/f/h12-14H" RELATED InChI [ChEBI:] xref: Beilstein:4156319 "Beilstein Registry Number" xref: ChemIDplus:4368-28-9 "CAS Registry Number" xref: KEGG COMPOUND:4368-28-9 "CAS Registry Number" xref: KEGG COMPOUND:C11692 "KEGG COMPOUND" is_a: CHEBI:27026 is_a: CHEBI:36470 is_a: CHEBI:38634 is_a: CHEBI:39266 is_a: CHEBI:39267 [Term] id: CHEBI:38593 name: fenazaquin synonym: "4-tert-butylphenethylquinazolin-4-yl ether" RELATED [ChemIDplus:] synonym: "4-[2-(4-tert-butylphenyl)ethoxy]quinazoline" EXACT IUPAC_NAME [IUPAC:] synonym: "fenazaquin" EXACT [ChemIDplus:] synonym: "C20H22N2O" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:120928-09-8 "CAS Registry Number" xref: Beilstein:8331263 "Beilstein Registry Number" is_a: CHEBI:22153 is_a: CHEBI:38498 is_a: CHEBI:38530 [Term] id: CHEBI:38606 name: cyclopentapyrans is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:38669 name: pyrazolopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:28315 name: alloxanthine alt_id: CHEBI:2603 alt_id: CHEBI:22360 synonym: "1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxoallopurinol" RELATED [ChemIDplus:] synonym: "Alloxanthine" EXACT [KEGG COMPOUND:] synonym: "Oxipurinol" RELATED [KEGG COMPOUND:] synonym: "Oxypurinol" RELATED [KEGG COMPOUND:] synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1NC(=O)c2cn[nH]c2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" RELATED InChI [ChEBI:] xref: Beilstein:139956 "Beilstein Registry Number" xref: ChemIDplus:2465-59-0 "CAS Registry Number" xref: KEGG DRUG:D02365 "KEGG DRUG" xref: KEGG COMPOUND:2465-59-0 "CAS Registry Number" xref: KEGG COMPOUND:C07599 "KEGG COMPOUND" is_a: CHEBI:38669 is_a: CHEBI:35634 [Term] id: CHEBI:39506 name: 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine synonym: "5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H25N5O2" RELATED FORMULA [MSDchem:] synonym: "CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2-c5ccccc5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H26N4O2/c1-18(2)16-30-25-23(26(32)29(3)27(30)33)24(20-11-5-4-6-12-20)31(28-25)17-21-14-9-13-19-10-7-8-15-22(19)21/h4-15,18H,16-17H2,1-3H3" RELATED InChI [ChEBI:] xref: MSDchem:003 "MSDchem" relationship: has_functional_parent CHEBI:28315 [Term] id: CHEBI:47353 name: 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:45103 name: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine is_a: CHEBI:38669 [Term] id: CHEBI:47626 name: 4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:44995 name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol is_a: CHEBI:38669 [Term] id: CHEBI:41759 name: 4-(\{5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl\}amino)-N,N-dimethylbenzenesulfonamide is_a: CHEBI:38669 is_a: CHEBI:35358 [Term] id: CHEBI:47364 name: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one is_a: CHEBI:38669 is_a: CHEBI:36683 [Term] id: CHEBI:39572 name: 4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione is_a: CHEBI:38669 [Term] id: CHEBI:38670 name: pyrrolopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:17433 name: queuine alt_id: CHEBI:26487 alt_id: CHEBI:14998 alt_id: CHEBI:8709 synonym: "2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine" RELATED [ChEBI:] synonym: "queuine" EXACT [IntEnz:] synonym: "Queuine" EXACT [KEGG COMPOUND:] synonym: "C12H15N5O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=NC2=C(C(=O)N1)C(CN[C@H]3C=C[C@H](O)[C@@H]3O)=CN2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:72496-59-4 "CAS Registry Number" xref: KEGG COMPOUND:C01449 "KEGG COMPOUND" is_a: CHEBI:38670 [Term] id: CHEBI:44755 name: ((2S,3aS,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid relationship: has_functional_parent CHEBI:44976 is_a: CHEBI:38670 is_a: CHEBI:48395 [Term] id: CHEBI:41931 name: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol is_a: CHEBI:38670 [Term] id: CHEBI:41839 name: (2R)-3-\{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino\}propane-1,2-diol is_a: CHEBI:38670 [Term] id: CHEBI:45075 name: 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is_a: CHEBI:38670 is_a: CHEBI:18379 [Term] id: CHEBI:45126 name: 2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:38670 [Term] id: CHEBI:40308 name: 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one is_a: CHEBI:38670 [Term] id: CHEBI:40431 name: 2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one is_a: CHEBI:38670 [Term] id: CHEBI:40345 name: 9-deazahypoxanthine is_a: CHEBI:38670 [Term] id: CHEBI:45968 name: (2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine is_a: CHEBI:38670 [Term] id: CHEBI:38765 name: oxazolopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:38767 name: benzothiophenes alt_id: CHEBI:38766 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:38836 name: 1-benzothiophenes is_a: CHEBI:38767 [Term] id: CHEBI:20034 name: 3-hydroxy-2-formyl-1-benzothiophene is_a: CHEBI:38836 [Term] id: CHEBI:38837 name: 2-benzothiophenes is_a: CHEBI:38767 [Term] id: CHEBI:38768 name: phthalazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38769 name: indazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:50138 name: lonidamine synonym: "1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid" RELATED [ChemIDplus:] synonym: "1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DICA" RELATED [ChemIDplus:] synonym: "Doridamina" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lonidamin" RELATED [ChEBI:] synonym: "diclondazolic acid" RELATED [ChemIDplus:] synonym: "lonidamina" RELATED INN [ChemIDplus:] synonym: "lonidamine" RELATED INN [ChemIDplus:] synonym: "lonidaminum" RELATED INN [ChemIDplus:] synonym: "C15H10Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:50264-69-2 "CAS Registry Number" xref: Beilstein:894483 "Beilstein Registry Number" xref: Patent:DE2310031 "Patent" xref: Patent:US3895026 "Patent" is_a: CHEBI:38769 [Term] id: CHEBI:38770 name: cinnolines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38771 name: quinoxalines is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:38891 name: hydroxyquinoxalines synonym: "hydroxyquinoxaline" RELATED [ChEBI:] is_a: CHEBI:38771 [Term] id: CHEBI:37940 name: cyclopentapyridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:38932 name: pyridopyrimidines synonym: "pyridopyrimidine" RELATED [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:49791 name: PD173955 alt_id: CHEBI:49790 alt_id: CHEBI:38931 synonym: "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE" RELATED [MSDchem:] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one" RELATED [ChEBI:] synonym: "C21H16Cl2N4OS" RELATED FORMULA [ChEBI:] synonym: "CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H" RELATED InChI [ChEBI:] xref: MSDchem:P17 "MSDchem" xref: Beilstein:10596453 "Beilstein Registry Number" is_a: CHEBI:38637 is_a: CHEBI:38932 is_a: CHEBI:35683 is_a: CHEBI:36683 [Term] id: CHEBI:39079 name: linkable PD173955 analogue synonym: "2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H17Cl2N5O" RELATED FORMULA [ChEBI:] synonym: "CN1C(=O)C(=Cc2cnc(Nc3cccc(CN)c3)nc12)c4c(Cl)cccc4Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)/f/h26H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:49791 [Term] id: CHEBI:43729 name: 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:44969 name: 1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino\}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is_a: CHEBI:38932 is_a: CHEBI:47857 [Term] id: CHEBI:41589 name: 5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl\}pyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:42232 name: N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:41660 name: N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:44155 name: 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine is_a: CHEBI:38932 [Term] id: CHEBI:47507 name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 is_a: CHEBI:37143 [Term] id: CHEBI:47601 name: 6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino\}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one is_a: CHEBI:38932 is_a: CHEBI:36683 [Term] id: CHEBI:45263 name: N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine is_a: CHEBI:38932 [Term] id: CHEBI:39305 name: imidazodiazepines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:39306 name: pyrimidodiazepines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:27714 name: 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one alt_id: CHEBI:26449 alt_id: CHEBI:8679 is_a: CHEBI:39306 [Term] id: CHEBI:39307 name: benzazocines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:3171 name: bremazocine is_a: CHEBI:39307 [Term] id: CHEBI:6799 name: metazocine is_a: CHEBI:39307 [Term] id: CHEBI:7982 name: pentazocine is_a: CHEBI:39307 [Term] id: CHEBI:8056 name: phenazocine is_a: CHEBI:39307 [Term] id: CHEBI:39435 name: cycloheptafurans is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:46671 name: benzoxathiins is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:45642 name: 2-amino-4H-1,3-benzoxathiin-4-ol is_a: CHEBI:46671 [Term] id: CHEBI:46699 name: pyrazolopyridines is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:42459 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine is_a: CHEBI:46699 is_a: CHEBI:48383 [Term] id: CHEBI:42663 name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine is_a: CHEBI:46699 is_a: CHEBI:48383 [Term] id: CHEBI:46700 name: benzoxazoles is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:46733 name: oxabicycloalkanes is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:46746 name: triazolopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46771 name: pyrrolopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46829 name: benzoxadiazoles is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46866 name: pyrrolopyrazoles is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:46869 name: indenopyrazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46899 name: benzothiazines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46906 name: imidazotriazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46908 name: imidazopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:46910 name: furopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:43650 name: 1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl\}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is_a: CHEBI:46910 is_a: CHEBI:37143 is_a: CHEBI:47857 [Term] id: CHEBI:46956 name: thiazolopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46969 name: benzoxazines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:46977 name: thienothiazines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:41212 name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:41232 name: (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 is_a: CHEBI:46977 [Term] id: CHEBI:40732 name: (4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40640 name: (4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40681 name: (4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40727 name: 2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40722 name: 2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:40728 name: (4R)-4-hydroxy-2-(thien-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:35358 is_a: CHEBI:46977 is_a: CHEBI:26961 [Term] id: CHEBI:40676 name: (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide is_a: CHEBI:46977 is_a: CHEBI:35358 [Term] id: CHEBI:3176 name: brinzolamide synonym: "4-(ethylamino)-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Azopt" RELATED [KEGG DRUG:] synonym: "Brinzolamide" EXACT [KEGG COMPOUND:] synonym: "C12H21N3O5S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1/f/h13H2" RELATED InChI [ChEBI:] xref: ChemIDplus:138890-62-7 "CAS Registry Number" xref: KEGG COMPOUND:138890-62-7 "CAS Registry Number" xref: Beilstein:9651552 "Beilstein Registry Number" xref: KEGG COMPOUND:C07760 "KEGG COMPOUND" xref: KEGG DRUG:D00652 "KEGG DRUG" is_a: CHEBI:39456 is_a: CHEBI:23018 is_a: CHEBI:35358 is_a: CHEBI:46977 [Term] id: CHEBI:43411 name: 3,4-didehydro-N(4)-deethylbrinzolamide synonym: "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" RELATED [MSDchem:] synonym: "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H15N3O5S3" RELATED FORMULA [ChEBI:] synonym: "COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/f/h12H2" RELATED InChI [ChEBI:] xref: MSDchem:INM "MSDchem" relationship: has_functional_parent CHEBI:3176 [Term] id: CHEBI:47029 name: thienoimidazoles is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:47783 name: cyclopentafurans is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:47790 name: furofurans is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:48035 name: imidazothiadiazines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:39641 name: 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide is_a: CHEBI:48035 is_a: CHEBI:29368 [Term] id: CHEBI:48275 name: oxazolopyrazines is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:48276 name: pyridopyrazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48277 name: triazolopyrazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48337 name: pyrrolopyrazines is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:42781 name: (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is_a: CHEBI:48337 [Term] id: CHEBI:48382 name: imidazopyridazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:43525 name: 1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl\}phenyl)ethanone is_a: CHEBI:48382 [Term] id: CHEBI:41022 name: 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione is_a: CHEBI:48382 [Term] id: CHEBI:48383 name: pyrazolopyridazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48384 name: triazolopyridazines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:43413 name: (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:35359 is_a: CHEBI:29347 [Term] id: CHEBI:47483 name: (5S)-2-\{2-[(4-bromophenyl)sulfonyl]ethyl\}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is_a: CHEBI:48384 is_a: CHEBI:37141 is_a: CHEBI:35359 is_a: CHEBI:29347 [Term] id: CHEBI:43258 name: (5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione is_a: CHEBI:48384 [Term] id: CHEBI:41534 name: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide is_a: CHEBI:48384 relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:48393 name: pyridazinodiazepines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48395 name: furodioxoles is_a: CHEBI:27171 is_a: CHEBI:38104 [Term] id: CHEBI:48401 name: oxazinooxazines synonym: "oxazinooxazine" RELATED [ChEBI:] is_a: CHEBI:27171 [Term] id: CHEBI:48364 name: 3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene synonym: "3,3,6,6,8a-Pentamethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine" RELATED [ChEBI:] synonym: "3,3,7,7,9a-pentamethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H23NO2" RELATED FORMULA [ChEBI:] synonym: "CC1(C)COC2(C)OCC(C)(C)CN2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3" RELATED InChI [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 [Term] id: CHEBI:48370 name: 8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene synonym: "8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" RELATED [Patent:] synonym: "8a-butyl-3,3,6,6-tetramethyl-1,8-dioxa-quinolizidine" RELATED [ChEBI:] synonym: "9a-butyl-3,3,7,7-tetramethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H29NO2" RELATED FORMULA [ChEBI:] synonym: "CCCCC12OCC(C)(C)CN1CC(C)(C)CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3" RELATED InChI [ChEBI:] xref: Patent:WO2007024836 "Patent" is_a: CHEBI:48401 [Term] id: CHEBI:48435 name: triazolopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:47115 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide is_a: CHEBI:48435 is_a: CHEBI:36683 is_a: CHEBI:22702 [Term] id: CHEBI:45180 name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-\{[2-(hydroxymethyl)phenyl]sulfanyl\}benzyl)benzamide is_a: CHEBI:48435 is_a: CHEBI:22702 [Term] id: CHEBI:42211 name: 4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl\}amino)benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:42275 name: 4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:42134 name: 4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:35358 is_a: CHEBI:48435 [Term] id: CHEBI:42182 name: 4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide is_a: CHEBI:48435 is_a: CHEBI:35358 [Term] id: CHEBI:40862 name: 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol is_a: CHEBI:48435 [Term] id: CHEBI:40850 name: 8-azaxanthine synonym: "2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione" RELATED [DrugBank:] synonym: "2,6-Dioxy-8-azapurine" RELATED [ChemIDplus:] synonym: "3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-AZAXANTHINE" EXACT [MSDchem:] synonym: "Azaxanthine" RELATED [ChemIDplus:] synonym: "Xanthazol" RELATED [ChemIDplus:] synonym: "C4H3N5O2" RELATED FORMULA [ChemIDplus:] synonym: "O=C1NC(=O)c2[nH]nnc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h5-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:1468-26-4 "CAS Registry Number" xref: Beilstein:515757 "Beilstein Registry Number" xref: MSDchem:AZA "MSDchem" xref: DrugBank:DB01875 "DrugBank" is_a: CHEBI:48435 [Term] id: CHEBI:47124 name: N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is_a: CHEBI:48435 is_a: CHEBI:36683 [Term] id: CHEBI:27091 name: triazolopyrimidine is_a: CHEBI:22180 is_a: CHEBI:48435 [Term] id: CHEBI:48437 name: cyclopentapyrimidines is_a: CHEBI:38101 is_a: CHEBI:27171 [Term] id: CHEBI:48506 name: oxazolopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:44033 name: 5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one is_a: CHEBI:48506 [Term] id: CHEBI:48514 name: pyrimidopyrimidines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:40343 name: 7-amino-1-methyl-3-[2-methyl-5-(\{[3-(trifluoromethyl)phenyl]carbonyl\}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium is_a: CHEBI:48514 is_a: CHEBI:29347 is_a: CHEBI:37143 [Term] id: CHEBI:48616 name: benzoxathiines is_a: CHEBI:38104 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:48628 name: tetrazolopyridines is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:42931 name: (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol is_a: CHEBI:48628 [Term] id: CHEBI:48653 name: thienothiophenes is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:48655 name: pyrroloimidazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:48684 name: benzothiazepines is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48874 name: thiadiazolopyridazines is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:27171 [Term] id: CHEBI:9528 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione is_a: CHEBI:48874 is_a: CHEBI:37141 [Term] id: CHEBI:9529 name: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is_a: CHEBI:48874 is_a: CHEBI:37141 [Term] id: CHEBI:48880 name: pyranothiazoles is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:44187 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is_a: CHEBI:48880 [Term] id: CHEBI:44507 name: (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is_a: CHEBI:48880 [Term] id: CHEBI:48896 name: imidazooxazines is_a: CHEBI:38101 is_a: CHEBI:38104 is_a: CHEBI:27171 [Term] id: CHEBI:48909 name: imidazothiazoles is_a: CHEBI:27171 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48910 name: thienopyrans is_a: CHEBI:27171 is_a: CHEBI:38104 is_a: CHEBI:38106 [Term] id: CHEBI:48911 name: cyclopentathiazoles is_a: CHEBI:27171 is_a: CHEBI:38106 [Term] id: CHEBI:48912 name: benzotriazoles is_a: CHEBI:27171 is_a: CHEBI:38101 [Term] id: CHEBI:33833 name: heteroarenes def: "Heterocyclic compounds formally derived from arenes by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2)." [] synonym: "hetarenes" RELATED [IUPAC:] synonym: "heteroarenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33659 is_a: CHEBI:24532 [Term] id: CHEBI:38179 name: monocyclic heteroarenes is_a: CHEBI:33833 [Term] id: CHEBI:30366 name: imidazolide synonym: "im" RELATED [IUPAC:] synonym: "imidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "imidazolide anion" RELATED [NIST Chemistry WebBook:] synonym: "C3H3N2" RELATED FORMULA [ChEBI:] synonym: "[N-]1C=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:36954-03-7 "CAS Registry Number" xref: Gmelin:485724 "Gmelin Registry Number" is_a: CHEBI:38179 relationship: is_conjugate_base_of CHEBI:16069 [Term] id: CHEBI:50059 name: imidazolium alt_id: CHEBI:33136 alt_id: CHEBI:43380 synonym: "1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2im(+)" RELATED [IUPAC:] synonym: "imidazolium" EXACT [IUPAC:] synonym: "IMIDAZOLE" RELATED [MSDchem:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "c1c[nH+]c[nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:122674 "Gmelin Registry Number" xref: Beilstein:3536580 "Beilstein Registry Number" xref: Beilstein:4127185 "Beilstein Registry Number" xref: MSDchem:IMD "MSDchem" relationship: is_conjugate_acid_of CHEBI:16069 is_a: CHEBI:38179 [Term] id: CHEBI:33140 name: pyrazolium synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2pz(+)" RELATED [IUPAC:] synonym: "C3H5N2" RELATED FORMULA [ChEBI:] synonym: "N1C=CC=[NH+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1" RELATED InChI [ChEBI:] xref: Beilstein:1560992 "Beilstein Registry Number" xref: Gmelin:323116 "Gmelin Registry Number" xref: Beilstein:6917432 "Beilstein Registry Number" is_a: CHEBI:38179 relationship: is_conjugate_acid_of CHEBI:17241 [Term] id: CHEBI:38180 name: polycyclic heteroarenes is_a: CHEBI:33833 [Term] id: CHEBI:48268 name: 1H-azepino[5,4,3-cd]indole synonym: "1H-azepino[5,4,3-cd]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc2cnccc3c[nH]c(c1)c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H" RELATED InChI [ChEBI:] is_a: CHEBI:38180 [Term] id: CHEBI:37409 name: crown compounds def: "Macrocyclic polydentate compounds, usually uncharged, in which three or more coordinating ring atoms are or may become suitably close for easy formation of chelate complexes with metal ions or other cationic species." [] synonym: "coronand" RELATED [IUPAC:] synonym: "coronands" RELATED [IUPAC:] synonym: "crown" EXACT IUPAC_NAME [IUPAC:] synonym: "crown compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24532 [Term] id: CHEBI:37411 name: crown amines def: "Crown compounds containing only nitrogen as coordinating atom." [] synonym: "polyamine coronand" RELATED [ChEBI:] synonym: "polyamine coronands" RELATED [ChEBI:] is_a: CHEBI:37409 is_a: CHEBI:38101 [Term] id: CHEBI:37437 name: crown thioethers def: "Crown compounds containing only sulfur as coordinating atom." [] synonym: "crown thioether" RELATED [ChEBI:] synonym: "sulfur coronand" RELATED [ChEBI:] synonym: "sulfur coronands" RELATED [ChEBI:] is_a: CHEBI:37409 is_a: CHEBI:38106 [Term] id: CHEBI:37443 name: 1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane synonym: "1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane" EXACT IUPAC_NAME [IUPAC:] synonym: "[18]aneP4O2" RELATED [IUPAC:] synonym: "C12H28O2P4" RELATED FORMULA [ChEBI:] synonym: "C1CPCCPCCOCCPCCPCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2" RELATED InChI [ChEBI:] is_a: CHEBI:37409 [Term] id: CHEBI:38166 name: organic heteropolycyclic compounds alt_id: CHEBI:25429 alt_id: CHEBI:38075 synonym: "organic heteropolycyclic compound" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:33671 [Term] id: CHEBI:46836 name: oxacyclopentaindacenes is_a: CHEBI:38166 is_a: CHEBI:38104 [Term] id: CHEBI:26979 name: organic heterotricyclic compounds synonym: "heterotricyclic compounds" RELATED [ChEBI:] synonym: "organic heterotricyclic compound" RELATED [ChEBI:] is_a: CHEBI:36688 is_a: CHEBI:38166 [Term] id: CHEBI:23825 name: dibenzodioxines def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." [] synonym: "dibenzodioxins" RELATED [ChEBI:] synonym: "dioxins" RELATED [ChEBI:] synonym: "oxanthrenes" RELATED [ChEBI:] is_a: CHEBI:35703 is_a: CHEBI:26979 [Term] id: CHEBI:17036 name: dibenzo[1,4]dioxine-2,3-dione alt_id: CHEBI:4498 alt_id: CHEBI:14138 alt_id: CHEBI:23679 synonym: "Diphenylene dioxide 2,3-quinone" RELATED [ChemIDplus:] synonym: "dibenzo[b,e][1,4]dioxine-2,3-dione" RELATED [IUPAC:] synonym: "oxanthrene-2,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibenzo[1,4]dioxin-2,3-dione" RELATED [KEGG COMPOUND:] synonym: "dibenzo[1,4]dioxin-2,3-dione" RELATED [IntEnz:] synonym: "C12H6O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C=C2Oc3ccccc3OC2=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:1376588 "Beilstein Registry Number" xref: KEGG COMPOUND:C03861 "KEGG COMPOUND" xref: ChemIDplus:6859-47-8 "CAS Registry Number" is_a: CHEBI:23825 [Term] id: CHEBI:36682 name: polychlorinated dibenzodioxines is_a: CHEBI:23825 is_a: CHEBI:36683 [Term] id: CHEBI:27785 name: 1,2,3,4-tetrachlorodibenzodioxine alt_id: CHEBI:18856 alt_id: CHEBI:478 synonym: "1,2,3,4-Tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3,4-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "1,2,3,4-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:30746-58-8 "CAS Registry Number" xref: NIST Chemistry WebBook:30746-58-8 "CAS Registry Number" xref: KEGG COMPOUND:30746-58-8 "CAS Registry Number" xref: KEGG COMPOUND:C11058 "KEGG COMPOUND" is_a: CHEBI:36682 [Term] id: CHEBI:27936 name: 1,3,6,8-tetrachlorodibenzodioxine alt_id: CHEBI:18906 alt_id: CHEBI:516 synonym: "1,3,6,8-tetrachlorodibenzo-para-dioxin" RELATED [ChemIDplus:] synonym: "1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin" RELATED [NIST Chemistry WebBook:] synonym: "1,3,6,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,6,8-TCDD" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "1,3,6,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:33423-92-6 "CAS Registry Number" xref: NIST Chemistry WebBook:33423-92-6 "CAS Registry Number" xref: KEGG COMPOUND:33423-92-6 "CAS Registry Number" xref: KEGG COMPOUND:C11059 "KEGG COMPOUND" is_a: CHEBI:36682 [Term] id: CHEBI:28119 name: 2,3,7,8-tetrachlorodibenzodioxine alt_id: CHEBI:869 alt_id: CHEBI:19302 synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "Dioxin" RELATED [ChemIDplus:] synonym: "dioxine" RELATED [ChemIDplus:] synonym: "tetradioxin" RELATED [NIST Chemistry WebBook:] synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG COMPOUND:] synonym: "2,3,7,8-Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "TCDD" RELATED [KEGG COMPOUND:] synonym: "Tetrachlorodibenzodioxin" RELATED [KEGG COMPOUND:] synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:1746-01-6 "CAS Registry Number" xref: Beilstein:271116 "Beilstein Registry Number" xref: Gmelin:366537 "Gmelin Registry Number" xref: KEGG COMPOUND:1746-01-6 "CAS Registry Number" xref: KEGG COMPOUND:C07557 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1746-01-6 "CAS Registry Number" is_a: CHEBI:36682 [Term] id: CHEBI:38093 name: phenothiazines is_a: CHEBI:26979 [Term] id: CHEBI:3649 name: chlorpromazine hydrochloride synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" RELATED [ChemIDplus:] synonym: "2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride" RELATED [ChemIDplus:] synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorazin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloropromazine monohydrochloride" RELATED [KEGG COMPOUND:] synonym: "Chlorpromazine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Hebanil" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hibernal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Marazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sonazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:] synonym: "chlorpromazinium chloride" RELATED [ChemIDplus:] synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H" RELATED InChI [ChEBI:] xref: Beilstein:3779989 "Beilstein Registry Number" xref: ChemIDplus:69-09-0 "CAS Registry Number" xref: KEGG COMPOUND:69-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C07952 "KEGG COMPOUND" xref: KEGG DRUG:D00789 "KEGG DRUG" is_a: CHEBI:37930 is_a: CHEBI:38093 is_a: CHEBI:36807 [Term] id: CHEBI:44932 name: acepromazine alt_id: CHEBI:44928 alt_id: CHEBI:37967 synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" RELATED [MSDchem:] synonym: "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" RELATED [ChemIDplus:] synonym: "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone" RELATED [ChemIDplus:] synonym: "acepromazine" EXACT [NIST Chemistry WebBook:] synonym: "acetazine" RELATED [NIST Chemistry WebBook:] synonym: "acetopromazine" RELATED [ChemIDplus:] synonym: "acetylpromazine" RELATED [ChemIDplus:] synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" RELATED InChI [ChEBI:] xref: MSDchem:PMZ "MSDchem" xref: Beilstein:40187 "Beilstein Registry Number" xref: ChemIDplus:61-00-7 "CAS Registry Number" xref: NIST Chemistry WebBook:61-00-7 "CAS Registry Number" is_a: CHEBI:37930 is_a: CHEBI:38093 [Term] id: CHEBI:2402 name: acetophenazine dimaleate synonym: "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate" RELATED [ChemIDplus:] synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)" RELATED [ChemIDplus:] synonym: "2-acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate" RELATED [ChemIDplus:] synonym: "Tindal maleate" RELATED [ChemIDplus:] synonym: "acetophenazine dimaleate" EXACT [ChemIDplus:] synonym: "acetophenazine maleate" RELATED [ChemIDplus:] synonym: "C23H29N3O2S.2C4H4O4" RELATED FORMULA [KEGG DRUG:] synonym: "C31H37N3O10S" RELATED FORMULA [ChEBI:] synonym: "OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/f/h;2*5,7H" RELATED InChI [ChEBI:] xref: ChemIDplus:5714-00-1 "CAS Registry Number" xref: KEGG COMPOUND:5714-00-1 "CAS Registry Number" xref: KEGG DRUG:D00788 "KEGG DRUG" is_a: CHEBI:37930 is_a: CHEBI:38093 [Term] id: CHEBI:43830 name: 3,7-bis(dimethylamino)phenothiazin-5-ium synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H18N3S" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:3594217 "Beilstein Registry Number" is_a: CHEBI:38093 relationship: is_part_of CHEBI:6872 [Term] id: CHEBI:31499 name: dimethothiazine mesylate is_a: CHEBI:38093 is_a: CHEBI:35358 is_a: CHEBI:38037 [Term] id: CHEBI:8461 name: promethazine synonym: "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine" RELATED [ChemIDplus:] synonym: "10-(2-Dimethylaminopropyl)phenothiazine" RELATED [KEGG COMPOUND:] synonym: "10-[2-(dimethylamino)propyl]phenothiazine" RELATED [NIST Chemistry WebBook:] synonym: "N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Promethazine" EXACT [KEGG COMPOUND:] synonym: "proazamine" RELATED [ChemIDplus:] synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CN1c2ccccc2Sc3ccccc13)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:337077 "Gmelin Registry Number" xref: ChemIDplus:60-87-7 "CAS Registry Number" xref: KEGG COMPOUND:60-87-7 "CAS Registry Number" xref: NIST Chemistry WebBook:60-87-7 "CAS Registry Number" xref: Beilstein:88554 "Beilstein Registry Number" xref: KEGG COMPOUND:C07404 "KEGG COMPOUND" xref: KEGG DRUG:D00494 "KEGG DRUG" is_a: CHEBI:37955 is_a: CHEBI:38093 [Term] id: CHEBI:38111 name: benzoindoles is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:25970 name: phenoxazines is_a: CHEBI:26979 [Term] id: CHEBI:17293 name: 2-aminophenoxazin-3-one alt_id: CHEBI:6038 alt_id: CHEBI:24910 alt_id: CHEBI:14474 synonym: "2-amino-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Isophenoxazine" RELATED [KEGG COMPOUND:] synonym: "isophenoxazine" RELATED [IntEnz:] synonym: "C12H8N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=CC2=Nc3ccccc3OC2=CC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02161 "KEGG COMPOUND" is_a: CHEBI:25970 [Term] id: CHEBI:25692 name: ommochromes is_a: CHEBI:25970 is_a: CHEBI:26130 [Term] id: CHEBI:25690 name: ommatins is_a: CHEBI:25692 [Term] id: CHEBI:27323 name: xanthommatins is_a: CHEBI:25690 is_a: CHEBI:39252 [Term] id: CHEBI:16274 name: 5,12-dihydroxanthommatin alt_id: CHEBI:1991 alt_id: CHEBI:20505 alt_id: CHEBI:12073 synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-12,12a-dihydro-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5,12-Dihydroxanthommatin" EXACT [KEGG COMPOUND:] synonym: "5,12-dihydroxanthommatin" EXACT [IntEnz:] synonym: "C20H15N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)C1=CC=CC2=C1NC3=C(O2)C=C(O)C4=NC(=CC(O)=C34)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] xref: Beilstein:142394-84-1 "CAS Registry Number" xref: ChemIDplus:25705-16-2 "CAS Registry Number" xref: Beilstein:571-75-5 "CAS Registry Number" xref: KEGG COMPOUND:C03476 "KEGG COMPOUND" is_a: CHEBI:27323 [Term] id: CHEBI:16550 name: xanthommatin alt_id: CHEBI:10064 alt_id: CHEBI:27322 alt_id: CHEBI:15321 synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Xanthommatin" EXACT [KEGG COMPOUND:] synonym: "xanthommatin" EXACT [IntEnz:] synonym: "C20H13N3O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(CC(=O)C1=C2N=C3C(OC2=CC=C1)=CC(=O)C4=NC(=CC(O)=C34)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:521-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C01969 "KEGG COMPOUND" is_a: CHEBI:27323 [Term] id: CHEBI:25691 name: ommins is_a: CHEBI:25692 [Term] id: CHEBI:35502 name: oxazolobenzodiazepines is_a: CHEBI:26979 [Term] id: CHEBI:31426 name: cloxazolam is_a: CHEBI:35502 [Term] id: CHEBI:31842 name: mexazolam is_a: CHEBI:35502 [Term] id: CHEBI:35501 name: triazolobenzodiazepines is_a: CHEBI:26979 [Term] id: CHEBI:2611 name: alprazolam synonym: "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" RELATED [ChemIDplus:] synonym: "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "Alprazolam" EXACT [KEGG COMPOUND:] synonym: "Xanax" RELATED [ChemIDplus:] synonym: "C17H13ClN4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:28981-97-7 "CAS Registry Number" xref: KEGG COMPOUND:28981-97-7 "CAS Registry Number" xref: NIST Chemistry WebBook:28981-97-7 "CAS Registry Number" xref: KEGG COMPOUND:C06817 "KEGG COMPOUND" xref: KEGG DRUG:D00225 "KEGG DRUG" is_a: CHEBI:35501 is_a: CHEBI:35474 is_a: CHEBI:36683 [Term] id: CHEBI:9674 name: triazolam synonym: "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" EXACT IUPAC_NAME [IUPAC:] synonym: "Halcion" RELATED [ChemIDplus:] synonym: "C17H12Cl2N4" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4-n12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1226643 "Beilstein Registry Number" xref: ChemIDplus:28911-01-5 "CAS Registry Number" xref: KEGG DRUG:D00387 "KEGG DRUG" is_a: CHEBI:35501 is_a: CHEBI:35717 [Term] id: CHEBI:38607 name: dibenzazecines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38776 name: imidazoquinolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:36706 name: resiquimod synonym: "1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "R 848" RELATED [ChemIDplus:] synonym: "R-848" RELATED [ChemIDplus:] synonym: "Resiquimod" EXACT [ChemIDplus:] synonym: "C17H22N4O2" RELATED FORMULA [ChEBI:] synonym: "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)/f/h18H2" RELATED InChI [ChEBI:] xref: ChemIDplus:144875-48-9 "CAS Registry Number" xref: Beilstein:9792901 "Beilstein Registry Number" is_a: CHEBI:38776 [Term] id: CHEBI:36704 name: imiquimod synonym: "1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine" RELATED [IUPAC:] synonym: "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline" RELATED [ChemIDplus:] synonym: "Imiquimod" EXACT [ChemIDplus:] synonym: "R 837" RELATED [ChemIDplus:] synonym: "C14H16N4" RELATED FORMULA [ChemIDplus:] synonym: "CC(C)Cn1cnc2c(N)nc3ccccc3c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2" RELATED InChI [ChEBI:] xref: Beilstein:7710060 "Beilstein Registry Number" xref: ChemIDplus:99011-02-6 "CAS Registry Number" is_a: CHEBI:35610 is_a: CHEBI:36710 is_a: CHEBI:38776 [Term] id: CHEBI:36680 name: heteranthrenes def: "Heterotricyclic compounds containing two benzene rings fused to a 1,4-diheterabenzene in which the heteroatoms are the same." [] synonym: "heteranthrene" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26979 [Term] id: CHEBI:38919 name: dithioloquinoxalines is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:34620 name: quinomethionate synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" RELATED [KEGG COMPOUND:] synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" RELATED [NIST Chemistry WebBook:] synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" RELATED [ChemIDplus:] synonym: "Chinomethionat" RELATED [KEGG COMPOUND:] synonym: "Quinomethionate" EXACT [KEGG COMPOUND:] synonym: "chinomethionate" RELATED [NIST Chemistry WebBook:] synonym: "oxythioquinox" RELATED [ChemIDplus:] synonym: "C10H6N2OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc2nc3SC(=O)Sc3nc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2439-01-2 "CAS Registry Number" xref: KEGG COMPOUND:2439-01-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2439-01-2 "CAS Registry Number" xref: Beilstein:526833 "Beilstein Registry Number" xref: KEGG COMPOUND:C14514 "KEGG COMPOUND" is_a: CHEBI:38820 is_a: CHEBI:38819 is_a: CHEBI:38919 [Term] id: CHEBI:38822 name: thioquinox synonym: "2,3-quinoxalinedithiol cyclic-trithiocarbonate" RELATED [ChemIDplus:] synonym: "[1,3]dithiolo[4,5-b]quinoxaline-2-thione" EXACT IUPAC_NAME [IUPAC:] synonym: "quinothionate" RELATED [ChemIDplus:] synonym: "thioquinox" EXACT [ChemIDplus:] synonym: "trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol" RELATED [ChemIDplus:] synonym: "C9H4N2S3" RELATED FORMULA [ChEBI:] synonym: "S=C1Sc2nc3ccccc3nc2S1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H" RELATED InChI [ChEBI:] xref: Beilstein:521713 "Beilstein Registry Number" xref: ChemIDplus:93-75-4 "CAS Registry Number" is_a: CHEBI:38820 is_a: CHEBI:38819 is_a: CHEBI:38919 [Term] id: CHEBI:38920 name: benzochromenes is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:38921 name: pyridoquinolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38922 name: dibenzofurans is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:28145 name: dibenzofuran alt_id: CHEBI:23680 alt_id: CHEBI:4499 synonym: "DBF" RELATED [UM-BBD:] synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC:] synonym: "Dibenzofuran" EXACT [KEGG COMPOUND:] synonym: "Diphenylene oxide" RELATED [KEGG COMPOUND:] synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc2c(c1)oc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:121100 "Beilstein Registry Number" xref: ChemIDplus:132-64-9 "CAS Registry Number" xref: NIST Chemistry WebBook:132-64-9 "CAS Registry Number" xref: Gmelin:67825 "Gmelin Registry Number" xref: UM-BBD:c0039 "UM-BBD compID" xref: KEGG COMPOUND:132-64-9 "CAS Registry Number" xref: KEGG COMPOUND:C07729 "KEGG COMPOUND" is_a: CHEBI:38922 [Term] id: CHEBI:38319 name: usnic acid synonym: "2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Usninsaeure" RELATED [ChEBI:] synonym: "usnein" RELATED [ChemIDplus:] synonym: "usniacin" RELATED [ChemIDplus:] synonym: "usninic acid" RELATED [ChemIDplus:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:125-46-2 "CAS Registry Number" xref: Beilstein:346490 "Beilstein Registry Number" xref: Beilstein:96699 "Beilstein Registry Number" is_a: CHEBI:35718 is_a: CHEBI:38922 [Term] id: CHEBI:122 name: (-)-usnic acid synonym: "(-)-Usnic acid" EXACT [KEGG COMPOUND:] synonym: "(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-Usnic acid" RELATED [KEGG COMPOUND:] synonym: "(S)-usnate" RELATED [KEGG COMPOUND:] synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4719209 "Beilstein Registry Number" xref: ChemIDplus:6159-66-6 "CAS Registry Number" xref: KEGG COMPOUND:6159-66-6 "CAS Registry Number" xref: Beilstein:96698 "Beilstein Registry Number" xref: KEGG COMPOUND:C10101 "KEGG COMPOUND" is_a: CHEBI:38319 is_a: CHEBI:38317 relationship: is_enantiomer_of CHEBI:38320 [Term] id: CHEBI:38320 name: (+)-usnic acid synonym: "(9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-usnic acid" RELATED [ChemIDplus:] synonym: "d-Usnic acid" RELATED [ChemIDplus:] synonym: "d-Usninic acid" RELATED [ChemIDplus:] synonym: "C18H16O7" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4272511 "Beilstein Registry Number" xref: Beilstein:4765696 "Beilstein Registry Number" xref: ChemIDplus:7562-61-0 "CAS Registry Number" is_a: CHEBI:38319 relationship: is_enantiomer_of CHEBI:122 [Term] id: CHEBI:961 name: 2,8-dihydroxy-3,4,7-trimethoxydibenzofuran synonym: "2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "3,4,7-trimethoxydibenzo[b,d]furan-2,8-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:167278-42-4 "CAS Registry Number" xref: KEGG COMPOUND:C08742 "KEGG COMPOUND" is_a: CHEBI:38922 [Term] id: CHEBI:34287 name: 2-hydroxydibenzofuran synonym: "2-Hydroxydibenzofuran" EXACT [KEGG COMPOUND:] synonym: "3-Hydroxybiphenylene oxide" RELATED [ChemIDplus:] synonym: "Dibenzofuran-2-ol" RELATED [KEGG COMPOUND:] synonym: "dibenzo[b,d]furan-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2oc3ccccc3c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H" RELATED InChI [ChEBI:] xref: Beilstein:142211 "Beilstein Registry Number" xref: ChemIDplus:86-77-1 "CAS Registry Number" xref: KEGG COMPOUND:86-77-1 "CAS Registry Number" xref: KEGG COMPOUND:C14409 "KEGG COMPOUND" is_a: CHEBI:38922 [Term] id: CHEBI:10439 name: beta-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:10328 name: alpha-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:2209 name: 6-methoxy-alpha-pyrufuran is_a: CHEBI:38922 [Term] id: CHEBI:4829 name: eriobofuran is_a: CHEBI:38922 [Term] id: CHEBI:10222 name: alpha-cotonefuran is_a: CHEBI:38922 [Term] id: CHEBI:10361 name: beta-cotonefuran is_a: CHEBI:38922 [Term] id: CHEBI:40875 name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid) is_a: CHEBI:38922 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:38923 name: cyclobutadipyrimidines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38924 name: dibenzothiepines is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:36798 name: dothiepin synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "dosulepin" RELATED [ChemIDplus:] synonym: "dothiepin" EXACT [ChemIDplus:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:113-53-1 "CAS Registry Number" xref: NIST Chemistry WebBook:113-53-1 "CAS Registry Number" xref: Beilstein:1348850 "Beilstein Registry Number" xref: Gmelin:2031643 "Gmelin Registry Number" relationship: is_part_of CHEBI:31519 is_a: CHEBI:36809 is_a: CHEBI:38924 [Term] id: CHEBI:36802 name: cis-dothiepin synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] xref: Beilstein:1432130 "Beilstein Registry Number" is_a: CHEBI:36798 relationship: is_part_of CHEBI:36804 [Term] id: CHEBI:36803 name: trans-dothiepin synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" RELATED [ChEBI:] synonym: "C19H21NS" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:] xref: Beilstein:3616619 "Beilstein Registry Number" is_a: CHEBI:36798 relationship: is_part_of CHEBI:36805 [Term] id: CHEBI:38925 name: benzopteridines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:37324 name: 7,8-dimethylbenzo[g]pteridine-2,4-dione synonym: "7,8-dimethylbenzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 [Term] id: CHEBI:37323 name: 7,8-dimethylisoalloxazine synonym: "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylisoalloxazine" RELATED [IUPAC:] synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:] synonym: "Cc1cc2NC3=NC(=O)NC(=O)C3=Nc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h14,16H" RELATED InChI [ChEBI:] xref: Beilstein:539579 "Beilstein Registry Number" relationship: is_tautomer_of CHEBI:17781 is_a: CHEBI:37324 relationship: has_functional_parent CHEBI:37327 [Term] id: CHEBI:30527 name: flavins alt_id: CHEBI:5073 alt_id: CHEBI:24042 def: "Derivatives of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position." [] synonym: "flavin" RELATED [IntEnz:] synonym: "flavins" EXACT IUPAC_NAME [IUPAC:] synonym: "Flavin" RELATED [KEGG COMPOUND:] synonym: "Cc1cc2N=C3C(=O)NC(=O)N=C3N([*])c2cc1C" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C00176 "KEGG COMPOUND" relationship: is_part_of CHEBI:5086 relationship: has_functional_parent CHEBI:37323 is_a: CHEBI:38925 [Term] id: CHEBI:43661 name: lumiflavin alt_id: CHEBI:43656 alt_id: CHEBI:37275 def: "A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution." [] synonym: "LUMIFLAVIN" EXACT [MSDchem:] synonym: "7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8,10-trimethylisoalloxazine" RELATED [NIST Chemistry WebBook:] synonym: "lumiflavine" RELATED [ChemIDplus:] synonym: "lumilactoflavin" RELATED [ChemIDplus:] synonym: "C13H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN1c2cc(C)c(C)cc2N=C3C(=O)NC(=O)N=C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H" RELATED InChI [ChEBI:] xref: MSDchem:LFN "MSDchem" xref: Gmelin:105343 "Gmelin Registry Number" xref: ChemIDplus:1088-56-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1088-56-8 "CAS Registry Number" xref: Beilstein:269756 "Beilstein Registry Number" is_a: CHEBI:30527 [Term] id: CHEBI:17015 name: riboflavin alt_id: CHEBI:15044 alt_id: CHEBI:27299 alt_id: CHEBI:8843 alt_id: CHEBI:45214 synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" RELATED [NIST Chemistry WebBook:] synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" RELATED [ChEBI:] synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" RELATED [KEGG COMPOUND:] synonym: "Lactoflavin" RELATED [KEGG COMPOUND:] synonym: "Riboflavin" EXACT [KEGG COMPOUND:] synonym: "Vitamin B2" RELATED [KEGG COMPOUND:] synonym: "RIBOFLAVINE" RELATED [MSDchem:] synonym: "C17H20N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:83-88-5 "CAS Registry Number" xref: Beilstein:97831 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83-88-5 "CAS Registry Number" xref: KEGG COMPOUND:83-88-5 "CAS Registry Number" xref: KEGG COMPOUND:C00255 "KEGG COMPOUND" xref: MSDchem:RBF "MSDchem" is_a: CHEBI:30527 is_a: CHEBI:27314 [Term] id: CHEBI:43034 name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin alt_id: CHEBI:43031 alt_id: CHEBI:37430 synonym: "F420" RELATED [ChEBI:] synonym: "5-deoxy-5-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-xylitol" RELATED [MSDchem:] synonym: "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" RELATED [MSDchem:] synonym: "8-HDF" RELATED [ChEBI:] synonym: "8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "8-hydroxy-5-deazaflavin" RELATED [ChemIDplus:] synonym: "F(420)" RELATED [ChemIDplus:] synonym: "factor 420" RELATED [ChemIDplus:] synonym: "C16H17N3O7" RELATED FORMULA [ChEBI:] synonym: "OC[C@H](O)[C@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: MSDchem:HDF "MSDchem" xref: ChemIDplus:37333-48-5 "CAS Registry Number" xref: Beilstein:855245 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:17015 is_a: CHEBI:26348 [Term] id: CHEBI:16848 name: coenzyme F420 alt_id: CHEBI:14008 alt_id: CHEBI:14010 alt_id: CHEBI:3807 alt_id: CHEBI:23351 synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" RELATED [IUBMB:] synonym: "COENZYME F420" EXACT [MSDchem:] synonym: "coenzyme F420" EXACT [UniProt:] synonym: "coenzyme F420" EXACT [IntEnz:] synonym: "Coenzyme F420" EXACT [KEGG COMPOUND:] synonym: "C29H36N5O18P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19+,20-,23+/m0/s1/f/h30-31,33,39,44,46,49H" RELATED InChI [ChEBI:] xref: Beilstein:878051 "Beilstein Registry Number" xref: MSDchem:F42 "MSDchem" xref: KEGG COMPOUND:64885-97-8 "CAS Registry Number" xref: KEGG COMPOUND:C00876 "KEGG COMPOUND" xref: ChemIDplus:64885-97-8 "CAS Registry Number" relationship: has_functional_parent CHEBI:43034 is_a: CHEBI:23354 [Term] id: CHEBI:15823 name: 1,5-dihydrocoenzyme F420 alt_id: CHEBI:8788 alt_id: CHEBI:15021 alt_id: CHEBI:26524 synonym: "[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CN1C2=C(Cc3ccc(O)cc13)C(=O)NC(=O)N2)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19+,20-,23+/m0/s1/f/h30-33,39,44,46,49H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16848 [Term] id: CHEBI:15031 name: dihydroriboflavins synonym: "reduced riboflavin" RELATED [IntEnz:] synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:17015 [Term] id: CHEBI:17607 name: 1,5-dihydroriboflavin alt_id: CHEBI:26527 synonym: "Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m1/s1/f/h19-20H" RELATED InChI [ChEBI:] is_a: CHEBI:15031 relationship: is_tautomer_of CHEBI:8798 [Term] id: CHEBI:8798 name: 4a,5-dihydroriboflavin synonym: "4a,5-dihydroriboflavine" RELATED [ChemIDplus:] synonym: "5-deoxy-5-{7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-D-ribitol" EXACT IUPAC_NAME [IUPAC:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine" RELATED [ChemIDplus:] synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione" RELATED [IUPAC:] synonym: "Reduced riboflavin" RELATED [KEGG COMPOUND:] synonym: "C17H22N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m1/s1/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:101652-10-2 "CAS Registry Number" xref: KEGG COMPOUND:C01007 "KEGG COMPOUND" is_a: CHEBI:15031 relationship: is_tautomer_of CHEBI:17607 [Term] id: CHEBI:17781 name: lumichrome alt_id: CHEBI:25080 alt_id: CHEBI:43772 alt_id: CHEBI:6561 alt_id: CHEBI:14534 def: "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution." [] synonym: "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "LUMICHROME" EXACT [MSDchem:] synonym: "7,8-Dimethylalloxazine" RELATED [KEGG COMPOUND:] synonym: "Lumichrome" EXACT [KEGG COMPOUND:] synonym: "lumichrome" EXACT [IntEnz:] synonym: "C12H10N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc2nc3NC(=O)NC(=O)c3nc2cc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:1086-80-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1086-80-2 "CAS Registry Number" xref: Beilstein:226631 "Beilstein Registry Number" xref: MSDchem:LUM "MSDchem" xref: KEGG COMPOUND:1086-80-2 "CAS Registry Number" xref: KEGG COMPOUND:C01727 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:37323 is_a: CHEBI:37324 relationship: has_functional_parent CHEBI:37325 [Term] id: CHEBI:37326 name: benzo[g]pteridine-2,4-dione synonym: "benzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:38925 [Term] id: CHEBI:37325 name: alloxazine synonym: "Alloxazin" RELATED [NIST Chemistry WebBook:] synonym: "alloxazine" EXACT [NIST Chemistry WebBook:] synonym: "benzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC(=O)c2nc3ccccc3nc2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h13-14H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:490-59-5 "CAS Registry Number" xref: Beilstein:85819 "Beilstein Registry Number" is_a: CHEBI:37326 relationship: is_tautomer_of CHEBI:37327 [Term] id: CHEBI:37327 name: isoalloxazine synonym: "benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6N4O2" RELATED FORMULA [ChEBI:] synonym: "O=C1NC(=O)C2=Nc3ccccc3NC2=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h12,14H" RELATED InChI [ChEBI:] xref: Beilstein:991206 "Beilstein Registry Number" is_a: CHEBI:37326 relationship: is_tautomer_of CHEBI:37325 [Term] id: CHEBI:38926 name: dibenzooxepines is_a: CHEBI:26979 [Term] id: CHEBI:4710 name: doxepin synonym: "3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "Doxepin" EXACT [KEGG COMPOUND:] synonym: "C19H21NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(CCN(C)C)=C1c2ccccc2COc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1348849 "Beilstein Registry Number" xref: ChemIDplus:1668-19-5 "CAS Registry Number" xref: KEGG COMPOUND:1668-19-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1668-19-5 "CAS Registry Number" xref: KEGG COMPOUND:C06971 "KEGG COMPOUND" is_a: CHEBI:36809 is_a: CHEBI:38926 [Term] id: CHEBI:36691 name: cis-doxepin synonym: "(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1\\c2ccccc2COc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-" RELATED InChI [ChEBI:] xref: Beilstein:5056048 "Beilstein Registry Number" is_a: CHEBI:4710 [Term] id: CHEBI:36692 name: trans-doxepin synonym: "(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H21NO" RELATED FORMULA [ChEBI:] synonym: "CN(C)CC\\C=C1/c2ccccc2COc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+" RELATED InChI [ChEBI:] xref: Beilstein:4235023 "Beilstein Registry Number" is_a: CHEBI:4710 [Term] id: CHEBI:39193 name: heptaazaphenalenes is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:38051 name: cyameluric acid synonym: "Cyamelursaeure" RELATED [ChEBI:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:39193 [Term] id: CHEBI:38050 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2=NC(=O)NC3=NC(=O)N=C(N1)N23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,9-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:1502-46-1 "CAS Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38052 relationship: is_tautomer_of CHEBI:38054 [Term] id: CHEBI:38052 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] synonym: "O=C1NC2=NC(=O)NC3=NC(=O)NC(=N1)N23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,10-11H" RELATED InChI [ChEBI:] xref: Beilstein:34555 "Beilstein Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38050 relationship: is_tautomer_of CHEBI:38054 [Term] id: CHEBI:38054 name: 1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N7O3" RELATED FORMULA [ChEBI:] xref: Beilstein:542266 "Beilstein Registry Number" is_a: CHEBI:38051 relationship: is_tautomer_of CHEBI:38050 relationship: is_tautomer_of CHEBI:38052 [Term] id: CHEBI:38055 name: melem synonym: "1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene" RELATED [NIST Chemistry WebBook:] synonym: "2,5,8-triamino-tri-s-triazine" RELATED [ChEBI:] synonym: "cyamelurotriamide" RELATED [ChemIDplus:] synonym: "melem" EXACT [ChemIDplus:] synonym: "triamino-s-heptazine" RELATED [ChemIDplus:] synonym: "C6H6N10" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=NC(N)=NC3=NC(N)=NC(=N1)N23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)/f/h7-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1502-47-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1502-47-2 "CAS Registry Number" xref: Gmelin:241276 "Gmelin Registry Number" xref: Beilstein:27284 "Beilstein Registry Number" is_a: CHEBI:39193 [Term] id: CHEBI:23684 name: dibenzothiophenes is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:18893 name: 1,2-dihydroxydibenzothiophene is_a: CHEBI:23684 [Term] id: CHEBI:23682 name: dibenzothiophene 5,5-dioxide is_a: CHEBI:23684 is_a: CHEBI:22063 [Term] id: CHEBI:23683 name: dibenzothiophene 5-oxide is_a: CHEBI:23684 is_a: CHEBI:22063 [Term] id: CHEBI:16941 name: cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene alt_id: CHEBI:23270 alt_id: CHEBI:12790 alt_id: CHEBI:10459 synonym: "rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene" EXACT [ChEBI:] synonym: "cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene" EXACT [IntEnz:] synonym: "cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene" EXACT [KEGG COMPOUND:] synonym: "C12H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=CC2=C([C@H]1O)C3=C(S2)C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0133 "UM-BBD compID" xref: KEGG COMPOUND:C06721 "KEGG COMPOUND" is_a: CHEBI:23684 [Term] id: CHEBI:39200 name: benzoisoquinolines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:39201 name: phenazines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:8055 name: 5-methylphenazinium methyl sulfate synonym: "5-Methyl phenazine, methyl sulfate salt" RELATED [ChemIDplus:] synonym: "5-Methylphenazine methylsulfate" RELATED [ChemIDplus:] synonym: "5-Methylphenazinium methyl sulphate" RELATED [KEGG COMPOUND:] synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [ChemIDplus:] synonym: "N-Methylphenazonium methosulfate" RELATED [KEGG COMPOUND:] synonym: "N-Methylphenazonium methosulphate" RELATED [ChemIDplus:] synonym: "PMS" RELATED [ChemIDplus:] synonym: "Phenazine methosulfate" RELATED [KEGG COMPOUND:] synonym: "Phenazine methosulphate" RELATED [ChemIDplus:] synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:] synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1/fC13H11N2.CH3O4S/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:299-11-6 "CAS Registry Number" xref: KEGG COMPOUND:299-11-6 "CAS Registry Number" xref: Beilstein:3898869 "Beilstein Registry Number" xref: KEGG COMPOUND:C00200 "KEGG COMPOUND" is_a: CHEBI:38017 is_a: CHEBI:39201 [Term] id: CHEBI:11573 name: 2-(pentaprenyloxy)dihydrophenazine synonym: "2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yloxy]-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-dihydropentaprenyloxyphenazine" RELATED [IntEnz:] synonym: "C37H50N2O" RELATED FORMULA [ChEBI:] synonym: "C\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC1=CC2=C(NC3=CC=CC=C3N2)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+" RELATED InChI [ChEBI:] is_a: CHEBI:39201 [Term] id: CHEBI:14157 name: dihydromethanophenazine synonym: "2-{[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}-5,10-dihydrophenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dihydromethanophenazine" EXACT [KEGG COMPOUND:] synonym: "dihydromethanophenazine" EXACT [IntEnz:] synonym: "C37H52N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOC1=CC2=C(NC3=C(N2)C=CC=C3)C=C1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11904 "KEGG COMPOUND" is_a: CHEBI:39201 [Term] id: CHEBI:39202 name: imidazopurines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:39203 name: dibenzopyrans is_a: CHEBI:38104 is_a: CHEBI:26979 [Term] id: CHEBI:38835 name: xanthenes is_a: CHEBI:39203 [Term] id: CHEBI:37929 name: xanthene dyes def: "Dyes derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives)." [] synonym: "xanthene dye" RELATED [ChEBI:] synonym: "xanthene dyes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38835 is_a: CHEBI:37958 [Term] id: CHEBI:42492 name: fluorescin alt_id: CHEBI:42524 alt_id: CHEBI:37916 alt_id: CHEBI:42488 synonym: "2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3,6-dihydroxyxanthen-9-yl)benzoic acid" RELATED [ChemIDplus:] synonym: "fluorescin" EXACT [ChemIDplus:] synonym: "C20H14O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1C2c3ccc(O)cc3Oc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)/f/h23H" RELATED InChI [ChEBI:] xref: Beilstein:316067 "Beilstein Registry Number" xref: ChemIDplus:518-44-5 "CAS Registry Number" xref: MSDchem:FLU "MSDchem" is_a: CHEBI:38835 [Term] id: CHEBI:39204 name: perimidines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:39205 name: dibenzopyrroles is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48513 name: carbazoles is_a: CHEBI:39205 [Term] id: CHEBI:39206 name: dibenzopyridines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:22213 name: acridines is_a: CHEBI:39206 [Term] id: CHEBI:21182 name: quinacrine mustard dihydrochloride synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ICR 10" RELATED [ChemIDplus:] synonym: "mepacrine mustard dihydrochloride" RELATED [ChemIDplus:] synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:] synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H/f/h27H;;" RELATED InChI [ChEBI:] xref: Beilstein:3819822 "Beilstein Registry Number" xref: ChemIDplus:4213-45-0 "CAS Registry Number" is_a: CHEBI:22213 is_a: CHEBI:24853 is_a: CHEBI:37598 [Term] id: CHEBI:37595 name: quinacrine mustard synonym: "N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "quinacrine mustard" EXACT [ChemIDplus:] synonym: "C23H28Cl3N3O" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/f/h27H" RELATED InChI [ChEBI:] xref: Beilstein:56337 "Beilstein Registry Number" xref: ChemIDplus:64046-79-3 "CAS Registry Number" relationship: is_part_of CHEBI:21182 relationship: has_functional_parent CHEBI:8711 is_a: CHEBI:22213 is_a: CHEBI:37598 [Term] id: CHEBI:21183 name: ICR-170 synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride" RELATED [ChemIDplus:] synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ICR 170" RELATED [ChemIDplus:] synonym: "acridine mustard" RELATED [ChemIDplus:] synonym: "C21H27Cl4N3O" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H/f/h24H;;" RELATED InChI [ChEBI:] xref: ChemIDplus:146-59-8 "CAS Registry Number" is_a: CHEBI:22213 is_a: CHEBI:24853 [Term] id: CHEBI:37594 name: N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H25Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)/f/h24H" RELATED InChI [ChEBI:] xref: Beilstein:498343 "Beilstein Registry Number" relationship: is_part_of CHEBI:21183 is_a: CHEBI:22213 [Term] id: CHEBI:8711 name: quinacrine synonym: "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine" RELATED [ChemIDplus:] synonym: "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine" RELATED [ChemIDplus:] synonym: "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine" RELATED [ChemIDplus:] synonym: "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [ChemIDplus:] synonym: "Quinacrine" EXACT [KEGG COMPOUND:] synonym: "mepacrine" RELATED [ChemIDplus:] synonym: "C23H30ClN3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/f/h25H" RELATED InChI [ChEBI:] xref: Beilstein:497807 "Beilstein Registry Number" xref: ChemIDplus:83-89-6 "CAS Registry Number" xref: KEGG COMPOUND:83-89-6 "CAS Registry Number" xref: Beilstein:95500 "Beilstein Registry Number" xref: KEGG COMPOUND:C07339 "KEGG COMPOUND" is_a: CHEBI:22213 is_a: CHEBI:38068 [Term] id: CHEBI:49845 name: (R)-quinacrine alt_id: CHEBI:37596 alt_id: CHEBI:49844 synonym: "(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "QUINACRINE" RELATED [ChEBI:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1/f/h25H" RELATED InChI [ChEBI:] xref: MSDchem:QUN "MSDchem" is_a: CHEBI:8711 relationship: is_enantiomer_of CHEBI:37597 [Term] id: CHEBI:37597 name: (S)-quinacrine synonym: "(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:] synonym: "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1/f/h25H" RELATED InChI [ChEBI:] is_a: CHEBI:8711 relationship: is_enantiomer_of CHEBI:49845 [Term] id: CHEBI:2687 name: amsacrine synonym: "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide" RELATED [KEGG COMPOUND:] synonym: "4'-(9-Acridinylamino)methanesulfon-m-anisidide" RELATED [ChemIDplus:] synonym: "4'-(9-Acridinylamino)methanesulfon-meta-anisidide" RELATED [ChemIDplus:] synonym: "4'-(9-Acridinylamino)methanesulphon-m-anisidide" RELATED [ChemIDplus:] synonym: "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Amsacrine" EXACT [KEGG COMPOUND:] synonym: "mAMSA" RELATED [KEGG COMPOUND:] synonym: "C21H19N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(NS(C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H" RELATED InChI [ChEBI:] xref: Beilstein:500176 "Beilstein Registry Number" xref: ChemIDplus:51264-14-3 "CAS Registry Number" xref: KEGG COMPOUND:51264-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C01553 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:22213 [Term] id: CHEBI:39268 name: dibenzothiazepines is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:39270 name: naphthofurans is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:26580 name: rifamycins is_a: CHEBI:22565 is_a: CHEBI:39270 [Term] id: CHEBI:17876 name: rifamycin B alt_id: CHEBI:26578 alt_id: CHEBI:15053 alt_id: CHEBI:8859 synonym: "4-O-(Carboxymethyl)rifamycin" RELATED [ChemIDplus:] synonym: "Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate" RELATED [ChemIDplus:] synonym: "[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "rifamycin B" EXACT [IntEnz:] synonym: "Rifamycin B" EXACT [KEGG COMPOUND:] synonym: "C39H49NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C4=C(C(O)=C3C)C(O)=C(NC(=O)C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C4OCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13929-35-6 "CAS Registry Number" xref: KEGG COMPOUND:C01848 "KEGG COMPOUND" is_a: CHEBI:26580 [Term] id: CHEBI:16324 name: rifamycin O alt_id: CHEBI:8860 alt_id: CHEBI:26579 alt_id: CHEBI:15054 synonym: "(2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone" RELATED [ChemIDplus:] synonym: "Rifamycin O" EXACT [KEGG COMPOUND:] synonym: "rifamycin O" EXACT [IntEnz:] synonym: "C39H47NO14" RELATED FORMULA [KEGG COMPOUND:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)OC3=C(C2=O)C4=C(C(O)=C3C)C(=O)C(NC(=O)C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC45OCC(=O)O5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14487-05-9 "CAS Registry Number" xref: KEGG COMPOUND:C01849 "KEGG COMPOUND" is_a: CHEBI:26580 [Term] id: CHEBI:45367 name: rifabutin alt_id: CHEBI:8857 alt_id: CHEBI:45364 synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" RELATED [ChemIDplus:] synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" RELATED [ChemIDplus:] synonym: "4-N-isobutylspiropiperidylrifamycin S" RELATED [ChemIDplus:] synonym: "Mycobutin (TN)" RELATED [KEGG DRUG:] synonym: "Rifabutin" EXACT [KEGG COMPOUND:] synonym: "Rifabutin" EXACT [KEGG DRUG:] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1/f/h47H" RELATED InChI [ChEBI:] xref: ChemIDplus:72559-06-9 "CAS Registry Number" xref: KEGG COMPOUND:72559-06-9 "CAS Registry Number" xref: KEGG COMPOUND:C07235 "KEGG COMPOUND" xref: KEGG DRUG:D00424 "KEGG DRUG" is_a: CHEBI:26580 is_a: CHEBI:33231 [Term] id: CHEBI:26604 name: santonins synonym: "santonin" RELATED [ChEBI:] is_a: CHEBI:25491 is_a: CHEBI:39270 [Term] id: CHEBI:16363 name: alpha-santonin alt_id: CHEBI:26603 alt_id: CHEBI:10331 alt_id: CHEBI:22468 alt_id: CHEBI:12342 synonym: "(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-alpha-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "(-)-Santonin" RELATED [NIST Chemistry WebBook:] synonym: "6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone" RELATED [NIST Chemistry WebBook:] synonym: "Santoninic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Santonin" EXACT [KEGG COMPOUND:] synonym: "alpha-santonin" EXACT [IntEnz:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:481-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:481-06-1 "CAS Registry Number" xref: Beilstein:89489 "Beilstein Registry Number" xref: KEGG COMPOUND:481-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C02206 "KEGG COMPOUND" is_a: CHEBI:26604 [Term] id: CHEBI:16850 name: 1,2-dihydro-alpha-santonin alt_id: CHEBI:502 alt_id: CHEBI:20207 alt_id: CHEBI:11154 synonym: "(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydro-alpha-santonin" EXACT [ChemIDplus:] synonym: "1,2-Dihydrosantonin" RELATED [KEGG COMPOUND:] synonym: "1,2-dihydrosantonin" RELATED [IntEnz:] synonym: "C15H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18409-93-3 "CAS Registry Number" xref: Beilstein:87783 "Beilstein Registry Number" xref: KEGG COMPOUND:C02771 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16363 [Term] id: CHEBI:28356 name: beta-santonin alt_id: CHEBI:22854 alt_id: CHEBI:10442 synonym: "(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Santonin" EXACT [KEGG COMPOUND:] synonym: "C15H18O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:481-07-2 "CAS Registry Number" xref: Beilstein:89490 "Beilstein Registry Number" xref: KEGG COMPOUND:481-07-2 "CAS Registry Number" xref: KEGG COMPOUND:C09545 "KEGG COMPOUND" is_a: CHEBI:26604 [Term] id: CHEBI:39432 name: furochromenes is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:39433 name: azulenofurans is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:39441 name: benzothienopyrimidines is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:26979 [Term] id: CHEBI:1263 name: 2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine is_a: CHEBI:39441 [Term] id: CHEBI:46732 name: pyrroloisoindoles is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:46830 name: cyclopentacyclononaoxirenes is_a: CHEBI:26979 is_a: CHEBI:38104 [Term] id: CHEBI:46980 name: pyrimidobenzothiazines is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:46985 name: thienopyrroloimidazoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:47804 name: dibenzoazepines is_a: CHEBI:26979 [Term] id: CHEBI:9738 name: trimipramine synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "beta-methylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "RP-7162" RELATED [NIST Chemistry WebBook:] synonym: "Sapilent" RELATED [ChemIDplus:] synonym: "Trimeprimine" RELATED [ChemIDplus:] synonym: "Trimipramine" EXACT [ChemIDplus:] synonym: "trimeproprimine" RELATED [NIST Chemistry WebBook:] synonym: "C20H26N2" RELATED FORMULA [KEGG DRUG:] synonym: "CC(CN(C)C)CN1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1321466 "Beilstein Registry Number" xref: ChemIDplus:739-71-9 "CAS Registry Number" xref: NIST Chemistry WebBook:739-71-9 "CAS Registry Number" xref: KEGG DRUG:D00394 "KEGG DRUG" is_a: CHEBI:36809 relationship: has_functional_parent CHEBI:47499 relationship: is_part_of CHEBI:35030 is_a: CHEBI:47804 [Term] id: CHEBI:47780 name: clomipramine alt_id: CHEBI:47359 alt_id: CHEBI:3754 synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-chloroimipramine" RELATED [ChemIDplus:] synonym: "G 34586" RELATED [NIST Chemistry WebBook:] synonym: "chlorimipramine" RELATED [NIST Chemistry WebBook:] synonym: "monochlorimipramine" RELATED [NIST Chemistry WebBook:] synonym: "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [MSDchem:] synonym: "Clomipramine" EXACT [KEGG COMPOUND:] synonym: "C19H23ClN2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1323477 "Beilstein Registry Number" xref: ChemIDplus:303-49-1 "CAS Registry Number" xref: NIST Chemistry WebBook:303-49-1 "CAS Registry Number" xref: MSDchem:CXX "MSDchem" xref: KEGG COMPOUND:303-49-1 "CAS Registry Number" xref: KEGG COMPOUND:C06918 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:47499 is_a: CHEBI:47804 is_a: CHEBI:36809 [Term] id: CHEBI:47781 name: desipramine alt_id: CHEBI:4448 alt_id: CHEBI:47393 synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" RELATED [ChemIDplus:] synonym: "N-(3-methylaminopropyl)iminobibenzyl" RELATED [ChemIDplus:] synonym: "DMI" RELATED [ChemIDplus:] synonym: "Desipramin" RELATED [ChemIDplus:] synonym: "demethylimipramine" RELATED [ChemIDplus:] synonym: "desipraminum" RELATED [ChemIDplus:] synonym: "desmethylimipramine" RELATED [NIST Chemistry WebBook:] synonym: "monodemethylimipramine" RELATED [ChemIDplus:] synonym: "norimipramine" RELATED [NIST Chemistry WebBook:] synonym: "Desipramine" EXACT [KEGG COMPOUND:] synonym: "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE" RELATED [MSDchem:] synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCN1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1432747 "Beilstein Registry Number" xref: ChemIDplus:50-47-5 "CAS Registry Number" xref: NIST Chemistry WebBook:50-47-5 "CAS Registry Number" xref: KEGG COMPOUND:50-47-5 "CAS Registry Number" xref: KEGG COMPOUND:C06943 "KEGG COMPOUND" xref: MSDchem:DSM "MSDchem" is_a: CHEBI:47804 is_a: CHEBI:36809 [Term] id: CHEBI:47499 name: imipramine alt_id: CHEBI:47498 alt_id: CHEBI:5881 synonym: "Antideprin" RELATED BRAND_NAME [DrugBank:] synonym: "Imipramin" RELATED [ChEBI:] synonym: "imipramine" RELATED INN [ChemIDplus:] synonym: "imipraminum" RELATED INN [ChemIDplus:] synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [MSDchem:] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST Chemistry WebBook:] synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" RELATED [NIST Chemistry WebBook:] synonym: "Imipramine" EXACT [KEGG COMPOUND:] synonym: "Irmin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Melipramine" RELATED BRAND_NAME [ChemIDplus:] synonym: "imizine" RELATED [NIST Chemistry WebBook:] synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCCN1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" RELATED InChI [ChEBI:] xref: DrugBank:DB00458 "DrugBank" xref: Patent:US2554736 "Patent" xref: MSDchem:IXX "MSDchem" xref: Gmelin:1572523 "Gmelin Registry Number" xref: Beilstein:256892 "Beilstein Registry Number" xref: ChemIDplus:50-49-7 "CAS Registry Number" xref: KEGG COMPOUND:50-49-7 "CAS Registry Number" xref: NIST Chemistry WebBook:50-49-7 "CAS Registry Number" xref: KEGG COMPOUND:C07049 "KEGG COMPOUND" is_a: CHEBI:47804 is_a: CHEBI:36809 relationship: is_part_of CHEBI:5882 [Term] id: CHEBI:47782 name: lofepramine synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone" RELATED [ChEBI:] synonym: "4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon" RELATED [ChemIDplus:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone" RELATED [ChemIDplus:] synonym: "Lofepramine" EXACT [ChemIDplus:] synonym: "Lopramine" RELATED [ChemIDplus:] synonym: "C26H27ClN2O" RELATED FORMULA [ChEBI:] synonym: "CN(CCCN1c2ccccc2CCc3ccccc13)CC(=O)c4ccc(Cl)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1406318 "Beilstein Registry Number" xref: ChemIDplus:23047-25-8 "CAS Registry Number" relationship: is_part_of CHEBI:31780 is_a: CHEBI:36809 is_a: CHEBI:47804 [Term] id: CHEBI:47975 name: imidazoquinazolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:47976 name: pyrimidopurines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48133 name: pyrroloindoles is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48134 name: pyrimidobenzoxazines is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:48338 name: pyrazinoisoquinolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48593 name: benzocycloheptapyridines is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48719 name: thienobenzothiophenes is_a: CHEBI:26979 is_a: CHEBI:38106 [Term] id: CHEBI:48835 name: phenanthrolines is_a: CHEBI:26979 is_a: CHEBI:38101 [Term] id: CHEBI:48864 name: benzothiadiazoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48888 name: pyridoindoles is_a: CHEBI:38101 is_a: CHEBI:26979 [Term] id: CHEBI:48889 name: pyridoindolecarboxamides is_a: CHEBI:29347 is_a: CHEBI:48888 [Term] id: CHEBI:48892 name: cyclopentaimidazothiazoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:48900 name: thiazoloisoindoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:41136 name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one is_a: CHEBI:48900 [Term] id: CHEBI:45971 name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one is_a: CHEBI:48900 [Term] id: CHEBI:48903 name: naphthothiazoles is_a: CHEBI:38101 is_a: CHEBI:38106 is_a: CHEBI:26979 [Term] id: CHEBI:48904 name: benzoimidazothiazoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:1284 name: 2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole is_a: CHEBI:48904 [Term] id: CHEBI:48906 name: thiazoloindoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:43724 name: N-methyl-1-\{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl\}methanesulfonamide is_a: CHEBI:48906 is_a: CHEBI:35358 [Term] id: CHEBI:48908 name: triazolobenzothiazoles is_a: CHEBI:26979 is_a: CHEBI:38101 is_a: CHEBI:38106 [Term] id: CHEBI:41032 name: 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium is_a: CHEBI:48908 [Term] id: CHEBI:38163 name: organic heterotetracyclic compounds is_a: CHEBI:38166 [Term] id: CHEBI:38303 name: azirinopyrroloindoles is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38512 name: dibenzoquinolizines is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38518 name: benzophenanthridines is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38517 name: benzophenanthridine alkaloids is_a: CHEBI:22315 is_a: CHEBI:38518 [Term] id: CHEBI:17183 name: sanguinarine alt_id: CHEBI:9022 alt_id: CHEBI:26601 alt_id: CHEBI:15064 synonym: "13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sanguinarine" EXACT [KEGG COMPOUND:] synonym: "13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium" RELATED [ChEBI:] synonym: "sanguinarine" EXACT [IntEnz:] synonym: "C20H14NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+]1=CC2=C(C=CC3=C2OCO3)C4=C1C5=C(C=C4)C=C6OCOC6=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2447-54-3 "CAS Registry Number" xref: KEGG COMPOUND:C06162 "KEGG COMPOUND" is_a: CHEBI:38517 [Term] id: CHEBI:17209 name: dihydrosanguinarine alt_id: CHEBI:14161 alt_id: CHEBI:4584 alt_id: CHEBI:23766 synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrosanguinarine" EXACT [IntEnz:] synonym: "13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "Dihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "C20H15NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(OCO6)C=C5C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3606-45-9 "CAS Registry Number" xref: KEGG COMPOUND:C05191 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 [Term] id: CHEBI:15878 name: 10-hydroxydihydrosanguinarine alt_id: CHEBI:11306 alt_id: CHEBI:704 alt_id: CHEBI:19115 synonym: "13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-5-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "10-hydroxydihydrosanguinarine" EXACT [IntEnz:] synonym: "10-Hydroxydihydrosanguinarine" EXACT [KEGG COMPOUND:] synonym: "C20H15NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC2=C3OCOC3=CC(O)=C2C4=C1C5=CC6=C(OCO6)C=C5C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05247 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 [Term] id: CHEBI:17101 name: macarpine alt_id: CHEBI:6622 alt_id: CHEBI:14550 synonym: "5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Macarpine" EXACT [KEGG COMPOUND:] synonym: "macarpine" EXACT [IntEnz:] synonym: "C22H18NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C3C(OC)=CC4=C(OCO4)C3=C[N+](C)=C2C5=CC6=C(OCO6)C=C15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:23594-80-1 "CAS Registry Number" xref: KEGG COMPOUND:C06165 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 [Term] id: CHEBI:18029 name: dihydromacarpine alt_id: CHEBI:23753 alt_id: CHEBI:14156 alt_id: CHEBI:4571 synonym: "5,7-dimethoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "dihydromacarpine" EXACT [IntEnz:] synonym: "13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "Dihydromacarpine" EXACT [KEGG COMPOUND:] synonym: "C22H19NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(N(C)CC3=C2C(OC)=CC4=C3OCO4)C5=CC6=C(OCO6)C=C15" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:77785-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C05316 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17101 [Term] id: CHEBI:17031 name: chelirubine alt_id: CHEBI:13959 alt_id: CHEBI:3587 synonym: "5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "chelirubine" EXACT [IntEnz:] synonym: "Chelirubine" EXACT [KEGG COMPOUND:] synonym: "C21H16NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(OCO2)C3=C[N+](C)=C4C5=CC6=C(OCO6)C=C5C=CC4=C13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18203-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C06327 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:17183 [Term] id: CHEBI:17789 name: dihydrochelirubine alt_id: CHEBI:23734 alt_id: CHEBI:4557 alt_id: CHEBI:14145 synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine" EXACT IUPAC_NAME [IUPAC:] synonym: "13,14-dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [ChEBI:] synonym: "13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" RELATED [KEGG COMPOUND:] synonym: "Dihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "dihydrochelirubine" EXACT [IntEnz:] synonym: "C21H17NO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(OCO2)C3=C1C4=C(N(C)C3)C5=CC6=C(OCO6)C=C5C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:28342-26-9 "CAS Registry Number" xref: KEGG COMPOUND:C05194 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17031 [Term] id: CHEBI:15716 name: 12-hydroxydihydrochelirubine alt_id: CHEBI:11317 alt_id: CHEBI:741 alt_id: CHEBI:19139 synonym: "5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "12-hydroxydihydrochelirubine" EXACT [IntEnz:] synonym: "12-Hydroxychelirubine" RELATED [KEGG COMPOUND:] synonym: "12-Hydroxydihydrochelirubine" EXACT [KEGG COMPOUND:] synonym: "12-hydroxychelirubine" RELATED [ChEBI:] synonym: "C21H17NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(OCO2)C3=C1C4=C(N(C)C3)C5=CC6=C(OCO6)C=C5C(O)=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05193 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17031 [Term] id: CHEBI:28270 name: 10-hydroxydihydrochelirubine alt_id: CHEBI:19114 alt_id: CHEBI:703 relationship: has_functional_parent CHEBI:17031 [Term] id: CHEBI:28954 name: fagaronine alt_id: CHEBI:24011 alt_id: CHEBI:4968 synonym: "2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fagaronine" EXACT [KEGG COMPOUND:] synonym: "C21H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC2=C(C=CC3=C2[N+](C)=CC4=C3C=C(OC)C(OC)=C4)C=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:52259-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C09438 "KEGG COMPOUND" is_a: CHEBI:38517 is_a: CHEBI:25435 [Term] id: CHEBI:38834 name: benzofurochromenes is_a: CHEBI:38163 is_a: CHEBI:38104 [Term] id: CHEBI:17556 name: phaseollidin alt_id: CHEBI:14774 alt_id: CHEBI:8044 alt_id: CHEBI:25948 synonym: "(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "phaseollidin" EXACT [IntEnz:] synonym: "(-)-Phaseollidin" RELATED [KEGG COMPOUND:] synonym: "Phaseollidin" EXACT [KEGG COMPOUND:] synonym: "C20H20O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC4=C(C\\C=C(\\C)C)C(O)=CC=C24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:37831-70-2 "CAS Registry Number" xref: Beilstein:4820124 "Beilstein Registry Number" xref: KEGG COMPOUND:37831-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C05230 "KEGG COMPOUND" is_a: CHEBI:38834 is_a: CHEBI:26115 [Term] id: CHEBI:17465 name: phaseollidin hydrate alt_id: CHEBI:25949 alt_id: CHEBI:8045 alt_id: CHEBI:14775 synonym: "(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "Phaseollidin hydrate" EXACT [KEGG COMPOUND:] synonym: "phaseollidin hydrate" EXACT [IntEnz:] synonym: "C20H22O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC4=C2C=CC(O)=C4CCC(C)(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05229 "KEGG COMPOUND" is_a: CHEBI:38834 is_a: CHEBI:26115 [Term] id: CHEBI:16114 name: medicarpin alt_id: CHEBI:100 alt_id: CHEBI:18492 alt_id: CHEBI:14576 alt_id: CHEBI:6714 synonym: "(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(l)-De-o-methylhomopterocarpan" RELATED [ChemIDplus:] synonym: "3-Hydroxy-9-methoxypterocarpan" RELATED [ChemIDplus:] synonym: "6a,11a-Dihydro-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-3-ol" RELATED [ChemIDplus:] synonym: "Demethylhomopterocarpin" RELATED [ChemIDplus:] synonym: "l-3-Hydroxy-9-methoxypterocarpan" RELATED [ChemIDplus:] synonym: "(-)-Medicarpin" RELATED [KEGG COMPOUND:] synonym: "(6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2c][1]benzopyran-3-ol" RELATED [ChEBI:] synonym: "medicarpin" EXACT [IntEnz:] synonym: "3-Hydroxy-9-methoxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "Medicarpin" EXACT [KEGG COMPOUND:] synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC4=C2C=CC(OC)=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:32383-76-9 "CAS Registry Number" xref: KEGG COMPOUND:C10503 "KEGG COMPOUND" xref: KEGG COMPOUND:32383-76-9 "CAS Registry Number" xref: KEGG COMPOUND:33983-40-3 "CAS Registry Number" is_a: CHEBI:38834 is_a: CHEBI:25177 [Term] id: CHEBI:39252 name: pyridophenoxazines is_a: CHEBI:38163 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:39265 name: dibenzonaphthyridines is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:38964 name: calycanine synonym: "dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc2c(c1)ncc3c4ccccc4ncc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:10227 "Beilstein Registry Number" is_a: CHEBI:39265 [Term] id: CHEBI:3333 name: calycanthine def: "The principal alkaloid of the plant family Calycanthaceae." [] synonym: "(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene" RELATED [IUPAC:] synonym: "(4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "Calycanthine" EXACT [KEGG COMPOUND:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc6ccccc36" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:595-05-1 "CAS Registry Number" xref: KEGG COMPOUND:595-05-1 "CAS Registry Number" xref: Beilstein:96568 "Beilstein Registry Number" xref: KEGG COMPOUND:C10573 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38964 is_a: CHEBI:38968 [Term] id: CHEBI:39266 name: azatetracycloalkanes is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:39267 name: oxatetracycloalkanes is_a: CHEBI:38163 is_a: CHEBI:38104 [Term] id: CHEBI:48156 name: benzopyrrolopteridines is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:48346 name: pyrazinopyridoindoles is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:48631 name: pyridocarbazoles is_a: CHEBI:38163 is_a: CHEBI:38101 [Term] id: CHEBI:49316 name: isoquinolinonaphthyridines synonym: "isoquinolinonaphthyridine" RELATED [ChEBI:] is_a: CHEBI:38163 [Term] id: CHEBI:50359 name: naphthoisochromenes synonym: "naphthoisochromene" RELATED [ChEBI:] is_a: CHEBI:38104 is_a: CHEBI:38163 [Term] id: CHEBI:48480 name: thermorubin A synonym: "10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acid" RELATED [ChemIDplus:] synonym: "Thermorubin" RELATED [ChemIDplus:] synonym: "{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H24O12" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-/f/h36H" RELATED InChI [ChEBI:] xref: ChemIDplus:37577-75-6 "CAS Registry Number" xref: Beilstein:5232902 "Beilstein Registry Number" relationship: is_part_of CHEBI:48516 is_a: CHEBI:50359 [Term] id: CHEBI:38164 name: organic heteropentacyclic compounds is_a: CHEBI:38166 [Term] id: CHEBI:16470 name: glyceollin alt_id: CHEBI:24342 alt_id: CHEBI:5444 alt_id: CHEBI:14332 synonym: "(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-Glyceollin I" RELATED [KEGG COMPOUND:] synonym: "Glyceollin" EXACT [KEGG COMPOUND:] synonym: "glyceollin" EXACT [IntEnz:] synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC4=C5C=CC(C)(C)OC5=CC=C24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:57103-57-8 "CAS Registry Number" xref: KEGG COMPOUND:C01701 "KEGG COMPOUND" is_a: CHEBI:38164 [Term] id: CHEBI:48210 name: cyclopentafurofurochromenes is_a: CHEBI:38164 is_a: CHEBI:38104 [Term] id: CHEBI:22271 name: aflatoxins is_a: CHEBI:25442 is_a: CHEBI:48210 [Term] id: CHEBI:2504 name: aflatoxin B1 synonym: "(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione" RELATED [ChemIDplus:] synonym: "Aflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "C17H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c3c(O2)cc(OC)c4C5=C(C(=O)CC5)C(=O)Oc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1162-65-8 "CAS Registry Number" xref: KEGG COMPOUND:1162-65-8 "CAS Registry Number" xref: KEGG COMPOUND:C06800 "KEGG COMPOUND" is_a: CHEBI:22271 [Term] id: CHEBI:30725 name: aflatoxin B1 exo-8,9-epoxide synonym: "(6aS,7aS,8aR,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Epoxyaflatoxin B1" RELATED [ChemIDplus:] synonym: "Aflatoxin B1 2,3-epoxide" RELATED [ChemIDplus:] synonym: "Aflatoxin B1 8,9-epoxide" RELATED [ChemIDplus:] synonym: "Aflatoxin B1 exo-8,9-oxide" RELATED [ChemIDplus:] synonym: "Aflatoxin B1-2,3-oxide" RELATED [ChemIDplus:] synonym: "C17H12O7" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@]12Oc3cc(OC)c4C5=C(C(=O)CC5)C(=O)Oc4c3[C@]1([H])[C@@]6([H])O[C@@]6([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:42583-46-0 "CAS Registry Number" is_a: CHEBI:22271 [Term] id: CHEBI:2505 name: 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 synonym: "8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1" EXACT [KEGG COMPOUND:] synonym: "L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Afb(1)-gsh" RELATED [ChemIDplus:] synonym: "Afb1-gsh conjugate" RELATED [ChemIDplus:] synonym: "Aflatoxin B1exo-8,9-epoxide-GSH" RELATED [KEGG COMPOUND:] synonym: "aflatoxin B1 exo-8,9-epoxide-GSH" RELATED [ChEBI:] synonym: "C27H29N3O13S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c3c(O2)cc(OC)c4C5=C(C(=O)CC5)C(=O)Oc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1/f/h29-30,33,37H" RELATED InChI [ChEBI:] xref: ChemIDplus:68385-50-2 "CAS Registry Number" xref: KEGG COMPOUND:68385-50-2 "CAS Registry Number" xref: KEGG COMPOUND:C11278 "KEGG COMPOUND" is_a: CHEBI:22271 [Term] id: CHEBI:48209 name: aflatoxin B2 is_a: CHEBI:22271 [Term] id: CHEBI:48626 name: pyranoindolizinoquinolines is_a: CHEBI:38164 is_a: CHEBI:38101 is_a: CHEBI:38104 [Term] id: CHEBI:30622 name: dipyridophenazine synonym: "dipyrido[3,2-a:2',3'-c]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "dppz" RELATED [ChEBI:] synonym: "C18H10N4" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=NC3=C(N=C2C=C1)C4=C(N=CC=C4)C5=C3C=CC=N5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H" RELATED InChI [ChEBI:] xref: Gmelin:681298 "Gmelin Registry Number" is_a: CHEBI:38164 [Term] id: CHEBI:38165 name: organic heterooctacyclic compounds is_a: CHEBI:38166 [Term] id: CHEBI:38101 name: organonitrogen heterocyclic compounds synonym: "heterocyclic organonitrogen compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:35352 [Term] id: CHEBI:38077 name: polypyrroles is_a: CHEBI:38101 [Term] id: CHEBI:36317 name: tripyrroles is_a: CHEBI:38077 [Term] id: CHEBI:36320 name: tripyrrin synonym: "2,5-bis(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "tripyrrin" EXACT [JCBN:] synonym: "C14H11N3" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H" RELATED InChI [ChEBI:] is_a: CHEBI:36317 [Term] id: CHEBI:36316 name: dipyrroles synonym: "dipyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 [Term] id: CHEBI:36319 name: dipyrromethane synonym: "2,2'-dipyrrolylmethane" RELATED [JCBN:] synonym: "2,2'-methylenebis(1H-pyrrole)" RELATED [ChEBI:] synonym: "5,10-dihydrodipyrrin" RELATED [JCBN:] synonym: "di(1H-pyrrol-2-yl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "di-2-pyrrolylmethane" RELATED [NIST Chemistry WebBook:] synonym: "dipyrromethane" EXACT [JCBN:] synonym: "dipyrrylmethane" RELATED [JCBN:] synonym: "pyrromethane" RELATED [JCBN:] synonym: "C9H10N2" RELATED FORMULA [ChEBI:] synonym: "C(c1ccc[nH]1)c2ccc[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:124440 "Beilstein Registry Number" xref: Gmelin:1443173 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21211-65-4 "CAS Registry Number" is_a: CHEBI:36316 [Term] id: CHEBI:36749 name: dipyrrins is_a: CHEBI:36316 [Term] id: CHEBI:36318 name: dipyrrin synonym: "2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "dipyrrin" EXACT [JCBN:] synonym: "dipyrromethene" RELATED [JCBN:] synonym: "pyrromethene" RELATED [JCBN:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "C1=CC(=Cc2ccc[nH]2)N=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H" RELATED InChI [ChEBI:] is_a: CHEBI:36749 [Term] id: CHEBI:36376 name: cis-dipyrrin synonym: "2-[(Z)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=C1/C=CC=N1)c2ccc[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-" RELATED InChI [ChEBI:] xref: Beilstein:956789 "Beilstein Registry Number" is_a: CHEBI:36318 [Term] id: CHEBI:36377 name: trans-dipyrrin synonym: "2-[(E)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8N2" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(=C1\\C=CC=N1)c2ccc[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+" RELATED InChI [ChEBI:] xref: Beilstein:4377431 "Beilstein Registry Number" is_a: CHEBI:36318 [Term] id: CHEBI:26932 name: tetrapyrroles def: "Natural pigments containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." [] synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:38077 [Term] id: CHEBI:25046 name: linear tetrapyrroles is_a: CHEBI:26932 [Term] id: CHEBI:22869 name: bilins is_a: CHEBI:25046 [Term] id: CHEBI:17033 name: biliverdin alt_id: CHEBI:22875 alt_id: CHEBI:13901 alt_id: CHEBI:13902 alt_id: CHEBI:3102 alt_id: CHEBI:41124 def: "A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase." [] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" RELATED [JCBN:] synonym: "Biliverdine" RELATED [ChemIDplus:] synonym: "biliverdin" EXACT IUPAC_NAME [IUPAC:] synonym: "biliverdin" EXACT [IntEnz:] synonym: "biliverdin IXalpha" RELATED [IntEnz:] synonym: "Biliverdin" EXACT [KEGG COMPOUND:] synonym: "Biliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "BILIVERDINE IX ALPHA" RELATED [MSDchem:] synonym: "C33H34N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)\\C(=C\\c2[nH]c(\\C=C3/NC(=O)C(C)=C3C=C)c(C)c2CCC(O)=O)N=C1\\C=C4/NC(=O)C(C=C)=C4C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/f/h36-38,40H" RELATED InChI [ChEBI:] xref: ChemIDplus:114-25-0 "CAS Registry Number" xref: Beilstein:74351 "Beilstein Registry Number" xref: KEGG COMPOUND:114-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C00500 "KEGG COMPOUND" xref: MSDchem:BLA "MSDchem" is_a: CHEBI:22869 [Term] id: CHEBI:16790 name: 15,16-dihydrobiliverdin alt_id: CHEBI:11325 alt_id: CHEBI:757 alt_id: CHEBI:41866 synonym: "8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "15,16-dihydrobiliverdin" EXACT [IntEnz:] synonym: "15,16-Dihydrobiliverdin" EXACT [KEGG COMPOUND:] synonym: "15,16-Dihydrobiliverdin IXalpha" RELATED [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]4(CC1=NC(=C/c2[nH]c(\\C=C3/NC(=O)C(C)=C3C=C)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C)NC(=O)C(C=C)=C4C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:137429-14-2 "CAS Registry Number" xref: KEGG COMPOUND:C11630 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17033 [Term] id: CHEBI:48863 name: phycocyanobilin alt_id: CHEBI:26098 alt_id: CHEBI:41769 synonym: "CCC1=C(C)\\C(NC1=O)=C\\c2[nH]c(\\C=C3/N=C(/C=C4\\NC(=O)C(C)C4=CC)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7u,26-13-,27-14-,29-15-/f/h36-38,40H" RELATED InChI [ChEBI:] is_a: CHEBI:22869 [Term] id: CHEBI:47955 name: (2R)-phycocyanobilin synonym: "(2R)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c2[nH]c(\\C=C3/N=C(/C=C4\\NC(=O)[C@H](C)C4=CC)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7u,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] is_a: CHEBI:48863 [Term] id: CHEBI:15617 name: (2R,3Z)-phycocyanobilin alt_id: CHEBI:10895 alt_id: CHEBI:223 synonym: "(2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-phycocyanobilin" RELATED [IntEnz:] synonym: "(3Z)-Phycocyanobilin" RELATED [KEGG COMPOUND:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c2[nH]c(\\C=C3/N=C(/C=C4NC(=O)[C@H](C)C\\4=C\\C)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05786 "KEGG COMPOUND" is_a: CHEBI:47955 [Term] id: CHEBI:47957 name: (2R,3E)-phycocyanobilin synonym: "(2R,3E)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C33H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c2[nH]c(\\C=C3/N=C(/C=C4NC(=O)[C@H](C)C\\4=C/C)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] xref: ChemIDplus:20298-86-6 "CAS Registry Number" is_a: CHEBI:47955 [Term] id: CHEBI:26116 name: phytochromobilin is_a: CHEBI:22869 [Term] id: CHEBI:15619 name: (3Z)-phytochromobilin alt_id: CHEBI:10897 alt_id: CHEBI:225 synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-phytochromobilin" EXACT [IntEnz:] synonym: "(3Z)-Phytochromobilin" EXACT [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C=C1C(C)C(=O)NC\\1=C/C2=NC(=C/C3=C(CCC(O)=O)C(C)=C(N3)\\C=C4/NC(=O)C(C=C)=C4C)\\C(CCC(O)=O)=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05913 "KEGG COMPOUND" is_a: CHEBI:26116 [Term] id: CHEBI:36748 name: mesobiliverdin alt_id: CHEBI:25209 alt_id: CHEBI:25210 synonym: "CCC1=C(C)\\C(NC1=O)=C\\C2=NC(=C/c3[nH]c(\\C=C4/NC(=O)C(C)=C4CC)c(C)c3CCC(O)=O)\\C(CCC(O)=O)=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/f/h36-38,40H" RELATED InChI [ChEBI:] is_a: CHEBI:22869 [Term] id: CHEBI:22866 name: bilanes is_a: CHEBI:25046 [Term] id: CHEBI:29026 name: urobilinogen alt_id: CHEBI:27246 alt_id: CHEBI:5844 synonym: "2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,4,5,10,15,16,19,22,23,24-decahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "mesobilirubinogen IXalpha" RELATED [JCBN:] synonym: "urobilinogen IXalpha" RELATED [JCBN:] synonym: "I-Urobilinogen" RELATED [KEGG COMPOUND:] synonym: "Mesobilirubinogen" RELATED [KEGG COMPOUND:] synonym: "Urobilinogen" EXACT [KEGG COMPOUND:] synonym: "C33H44N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)C(=O)NC1Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)=C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] xref: Beilstein:75461 "Beilstein Registry Number" xref: ChemIDplus:14684-37-8 "CAS Registry Number" xref: KEGG COMPOUND:14684-37-8 "CAS Registry Number" xref: KEGG COMPOUND:C05790 "KEGG COMPOUND" is_a: CHEBI:22866 [Term] id: CHEBI:36479 name: stercobilinogen synonym: "10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "stercobilinogen IXalpha" RELATED [JCBN:] synonym: "C33H48N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1C(C)C(=O)NC1Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] is_a: CHEBI:22866 [Term] id: CHEBI:6320 name: (-)-stercobilinogen synonym: "(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "L-Stercobilinogen" RELATED [KEGG COMPOUND:] synonym: "Stercobilinogen" RELATED [KEGG COMPOUND:] synonym: "C33H48N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]4(Cc1[nH]c(Cc2[nH]c(C[C@]3([H])NC(=O)[C@H](C)[C@H]3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C)NC(=O)[C@H](CC)[C@H]4C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] xref: ChemIDplus:17095-63-5 "CAS Registry Number" xref: KEGG COMPOUND:C05789 "KEGG COMPOUND" is_a: CHEBI:36479 [Term] id: CHEBI:16645 name: preuroporphyrinogen alt_id: CHEBI:14423 alt_id: CHEBI:24716 alt_id: CHEBI:5809 synonym: "(hydroxymethyl)bilane" RELATED [ChemIDplus:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChemIDplus:] synonym: "preuroporphyrinogen" EXACT [ChemIDplus:] synonym: "hydroxymethylbilane" RELATED [IntEnz:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChEBI:] synonym: "Hydroxymethylbilane" RELATED [KEGG COMPOUND:] synonym: "C40H46N4O17" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/f/h46,48,50,52,54,56,58,60H" RELATED InChI [ChEBI:] xref: Beilstein:1209089 "Beilstein Registry Number" xref: ChemIDplus:71861-60-4 "CAS Registry Number" xref: KEGG COMPOUND:73023-76-4 "CAS Registry Number" xref: KEGG COMPOUND:C01024 "KEGG COMPOUND" is_a: CHEBI:22866 [Term] id: CHEBI:36736 name: bilenes is_a: CHEBI:25046 [Term] id: CHEBI:36737 name: bilene synonym: "bilene" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36736 [Term] id: CHEBI:36731 name: bilene-a synonym: "5,10,22,23-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilene-a" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CC=N1)c2ccc(Cc3ccc(Cc4ccc[nH]4)[nH]3)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2" RELATED InChI [ChEBI:] is_a: CHEBI:36737 [Term] id: CHEBI:36732 name: bilene-b synonym: "5,15,22,24-tetrahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "bilene-b" EXACT [JCBN:] synonym: "C19H18N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CC(Cc2ccc[nH]2)=N1)c3ccc(Cc4ccc[nH]4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2" RELATED InChI [ChEBI:] is_a: CHEBI:36737 [Term] id: CHEBI:36378 name: urobilin alt_id: CHEBI:5843 alt_id: CHEBI:27245 synonym: "urobilin" EXACT [JCBN:] synonym: "I-Urobilin" RELATED [KEGG COMPOUND:] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "C33H42N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05794 "KEGG COMPOUND" xref: ChemIDplus:1856-98-0 "CAS Registry Number" xref: Beilstein:3027217 "Beilstein Registry Number" is_a: CHEBI:36736 relationship: has_parent_hydride CHEBI:36732 [Term] id: CHEBI:45097 name: phycourobilin alt_id: CHEBI:26101 alt_id: CHEBI:45091 synonym: "CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\\C=C3/N=C(C[C@H]4NC(=O)C(CC)=C4C)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] is_a: CHEBI:36378 [Term] id: CHEBI:26102 name: phycourobilin-bis-L-cysteine relationship: has_functional_parent CHEBI:45097 [Term] id: CHEBI:26756 name: stercobilin synonym: "3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,3,17,18-tetrahydro-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione" RELATED [JCBN:] synonym: "stercobilin" EXACT IUPAC_NAME [IUPAC:] synonym: "stercobilin IXalpha" RELATED [JCBN:] synonym: "C33H46N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c3[nH]c(CC4NC(=O)C(C)C4CC)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H" RELATED InChI [ChEBI:] xref: Beilstein:635511 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:36732 is_a: CHEBI:36736 [Term] id: CHEBI:29023 name: (-)-stercobilin alt_id: CHEBI:6319 synonym: "(2R,3R,4S,10Z,16S,17R,18R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "stercobilin IX" RELATED [ChemIDplus:] synonym: "L-Stercobilin" RELATED [KEGG COMPOUND:] synonym: "L-Urobilin" RELATED [KEGG COMPOUND:] synonym: "Stercobilin" RELATED [KEGG COMPOUND:] synonym: "C33H46N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc2[nH]c(\\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1/f/h36-38,40H" RELATED InChI [ChEBI:] xref: ChemIDplus:34217-90-8 "CAS Registry Number" xref: Beilstein:5326728 "Beilstein Registry Number" xref: KEGG COMPOUND:34217-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C05793 "KEGG COMPOUND" is_a: CHEBI:26756 [Term] id: CHEBI:47951 name: primary fluorescent chlorophyll catabolite synonym: "(8(2)R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-8(2)-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-8(1),19(16H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "pFCC" RELATED [ChEBI:] synonym: "C35H40N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(CC5NC(=O)C(C=C)=C5C)[C@@H](C)[C@@H]4CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1/f/h39,41H" RELATED InChI [ChEBI:] xref: Beilstein:7679417 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36732 is_a: CHEBI:36736 [Term] id: CHEBI:36735 name: biladienes is_a: CHEBI:25046 [Term] id: CHEBI:36738 name: biladiene synonym: "biladiene" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36735 [Term] id: CHEBI:36733 name: biladiene-ab synonym: "5,23-dihydro-21H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "biladiene-ab" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] is_a: CHEBI:36738 [Term] id: CHEBI:47899 name: red chlorophyll catabolite synonym: "(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione" RELATED [JCBN:] synonym: "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "RCC" RELATED [ChEBI:] synonym: "C35H38N4O7" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(/C=C5\\NC(=O)C(C=C)=C5C)[C@@H](C)[C@@H]4CCC(O)=O)c(CC)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1/f/h39,41H" RELATED InChI [ChEBI:] xref: Beilstein:7847243 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:36733 is_a: CHEBI:36735 [Term] id: CHEBI:36734 name: biladiene-ac synonym: "10,23-dihydro-22H-biline" EXACT IUPAC_NAME [IUPAC:] synonym: "biladiene-ac" EXACT [JCBN:] synonym: "C19H16N4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C1C=CC=N1)c2ccc(Cc3ccc([nH]3)C([H])=C4C=CC=N4)[nH]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2" RELATED InChI [ChEBI:] is_a: CHEBI:36738 [Term] id: CHEBI:25208 name: mesobilirubin synonym: "2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "mesobilirubin" EXACT [JCBN:] synonym: "mesobilirubin IXalpha" RELATED [ChEBI:] synonym: "C33H40N4O6" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(C)\\C(NC1=O)=C\\c2[nH]c(Cc3[nH]c(\\C=C4/NC(=O)C(C)=C4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-/f/h36-38,40H" RELATED InChI [ChEBI:] xref: ChemIDplus:16568-56-2 "CAS Registry Number" xref: Beilstein:75112 "Beilstein Registry Number" is_a: CHEBI:36735 [Term] id: CHEBI:16990 name: bilirubin alt_id: CHEBI:3099 alt_id: CHEBI:13898 alt_id: CHEBI:22870 def: "A linear tetrapyrrole, product of heme degradation. It is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin." [] synonym: "1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid" RELATED [ChemIDplus:] synonym: "2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid" RELATED [ChemIDplus:] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid" RELATED [IUPAC:] synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" RELATED [JCBN:] synonym: "bilirubin" EXACT IUPAC_NAME [IUPAC:] synonym: "bilirubin IXalpha" RELATED [ChEBI:] synonym: "Bilirubin" EXACT [KEGG COMPOUND:] synonym: "C33H36N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C)\\C(NC1=O)=C\\c2[nH]c(Cc3[nH]c(\\C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-/f/h36-38,40H" RELATED InChI [ChEBI:] xref: Gmelin:411033 "Gmelin Registry Number" xref: Beilstein:74376 "Beilstein Registry Number" xref: KEGG COMPOUND:635-65-4 "CAS Registry Number" xref: KEGG COMPOUND:C00486 "KEGG COMPOUND" xref: ChemIDplus:635-65-4 "CAS Registry Number" is_a: CHEBI:36735 [Term] id: CHEBI:36741 name: phycoerythrobilin alt_id: CHEBI:26100 alt_id: CHEBI:26099 is_a: CHEBI:36735 [Term] id: CHEBI:15618 name: (3Z)-phycoerythrobilin alt_id: CHEBI:224 alt_id: CHEBI:10896 synonym: "(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "(3Z)-Phycoerythrobilin" EXACT [KEGG COMPOUND:] synonym: "(3Z)-phycoerythrobilin" EXACT [IntEnz:] synonym: "C33H38N4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C/C=C1C(C)C(=O)NC/1=C\\C2=N\\C(=C/c3[nH]c(CC4NC(=O)C(C=C)=C4C)c(C)c3CCC(O)=O)C(CCC(O)=O)=C2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/f/h36-38,40H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05912 "KEGG COMPOUND" is_a: CHEBI:36741 [Term] id: CHEBI:36309 name: cyclic tetrapyrroles is_a: CHEBI:26932 is_a: CHEBI:47882 [Term] id: CHEBI:33913 name: corrinoids alt_id: CHEBI:3890 alt_id: CHEBI:23391 def: "Derivatives of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions." [] synonym: "Korrinoid" RELATED [ChEBI:] synonym: "Corrinoid" RELATED [KEGG COMPOUND:] synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC:] synonym: "C19HN4R21" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06021 "KEGG COMPOUND" is_a: CHEBI:36309 [Term] id: CHEBI:18408 name: adenosylcobalamin alt_id: CHEBI:23340 alt_id: CHEBI:13739 alt_id: CHEBI:3797 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide" RELATED [CBN:] synonym: "AdoCbl" RELATED [CBN:] synonym: "adenosylcobalamin" EXACT [CBN:] synonym: "cobamamide" RELATED INN [ChemIDplus:] synonym: "cobamamidum" RELATED INN [ChemIDplus:] synonym: "coenzyme B-12" RELATED [CBN:] synonym: "adenosylcobalamin" EXACT [IntEnz:] synonym: "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl vitamin B12" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide" RELATED [KEGG COMPOUND:] synonym: "5'-Deoxy-5'-adenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide" RELATED [KEGG COMPOUND:] synonym: "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobalamin" EXACT [KEGG COMPOUND:] synonym: "Calomide" RELATED [KEGG COMPOUND:] synonym: "Cobalamin coenzyme" RELATED [KEGG COMPOUND:] synonym: "Cobamamide" RELATED [KEGG COMPOUND:] synonym: "Coenzyme B12" RELATED [KEGG COMPOUND:] synonym: "DMBC coenzyme" RELATED [KEGG COMPOUND:] synonym: "Deoxyadenosylcobalamin" RELATED [KEGG COMPOUND:] synonym: "Dibencozide" RELATED [KEGG COMPOUND:] synonym: "Funacomide" RELATED [KEGG COMPOUND:] synonym: "Vitamin B12 coenzyme" RELATED [KEGG COMPOUND:] synonym: "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" RELATED [KEGG COMPOUND:] synonym: "C72H100CoN18O17P" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co+](C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)N1C3=C(C)C9=NC(=CC%10=NC(=C(C)C%11=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]%10CCC(N)=O)C(C)(C)[C@@H]9CCC(N)=O)c%12cc(C)c(C)cc5%12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H88N13O14P.C10H12N5O3.Co/h69H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13870-90-1 "CAS Registry Number" xref: ChemIDplus:4122932 "Beilstein Registry Number" xref: Gmelin:439994 "Gmelin Registry Number" xref: KEGG COMPOUND:13870-90-1 "CAS Registry Number" xref: KEGG COMPOUND:C00194 "KEGG COMPOUND" is_a: CHEBI:23334 is_a: CHEBI:33913 is_a: CHEBI:26348 [Term] id: CHEBI:49100 name: adenosylcobalamin 5'-phosphate synonym: "AdoCbl-5'P" RELATED [ChemIDplus:] synonym: "cobamamide 5'-phosphate" RELATED [ChemIDplus:] synonym: "vitamin B12 coenzyme 5'-phosphate" RELATED [ChemIDplus:] synonym: "C72H101CoN18O20P2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4COP(O)(O)=O)[N@@H]5C=[N]([Co+](C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)N1C3=C(C)C9=NC(=CC%10=NC(=C(C)C%11=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]%10CCC(N)=O)C(C)(C)[C@@H]9CCC(N)=O)c%12cc(C)c(C)cc5%12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H89N13O17P2.C10H12N5O3.Co/h69,84-85H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] xref: ChemIDplus:39044-48-9 "CAS Registry Number" relationship: has_functional_parent CHEBI:18408 [Term] id: CHEBI:27833 name: Methylcorrinoid alt_id: CHEBI:6870 alt_id: CHEBI:25292 is_a: CHEBI:33913 [Term] id: CHEBI:26228 name: precorrins is_a: CHEBI:33913 [Term] id: CHEBI:28307 name: Precorrin 3A alt_id: CHEBI:8371 alt_id: CHEBI:26221 is_a: CHEBI:26228 [Term] id: CHEBI:27711 name: Precorrin 3B alt_id: CHEBI:26222 alt_id: CHEBI:8372 is_a: CHEBI:26228 [Term] id: CHEBI:16430 name: precorrin 4 alt_id: CHEBI:14869 alt_id: CHEBI:8373 alt_id: CHEBI:26223 is_a: CHEBI:26228 [Term] id: CHEBI:27630 name: Precorrin 5 alt_id: CHEBI:8374 alt_id: CHEBI:26224 is_a: CHEBI:26228 [Term] id: CHEBI:27513 name: Precorrin 6X alt_id: CHEBI:8375 alt_id: CHEBI:26225 is_a: CHEBI:26228 [Term] id: CHEBI:27858 name: precorrin-6Y alt_id: CHEBI:26226 alt_id: CHEBI:14876 alt_id: CHEBI:8376 synonym: "(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,8,13,18-tetrakis(carboxymethyl)-7,8,11,12-tetradehydro-9,10,11,22-tetrahydro-3,9,13,18,19-pentamethyl-3,7,12,17-corrintetrapropanoic acid" RELATED [ChemIDplus:] synonym: "precorrin-6Y" EXACT [IntEnz:] synonym: "Precorrin 6B" RELATED [KEGG COMPOUND:] synonym: "Precorrin 6Y" RELATED [KEGG COMPOUND:] synonym: "C44H56N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(C=C5N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1/f/h49,51,53,55,57,59,61,63H" RELATED InChI [ChEBI:] xref: Beilstein:4901795 "Beilstein Registry Number" xref: ChemIDplus:139663-55-1 "CAS Registry Number" xref: KEGG COMPOUND:C06319 "KEGG COMPOUND" is_a: CHEBI:26228 [Term] id: CHEBI:28629 name: precorrin-8X alt_id: CHEBI:26227 alt_id: CHEBI:8377 alt_id: CHEBI:14877 synonym: "(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid" RELATED [ChemIDplus:] synonym: "Precorrin 8" RELATED [KEGG COMPOUND:] synonym: "Precorrin 8X" RELATED [KEGG COMPOUND:] synonym: "precorrin-8X" EXACT [IntEnz:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=NC(=C(C)C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1/f/h50,52,54,56,58,60,62H" RELATED InChI [ChEBI:] xref: ChemIDplus:139663-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C06408 "KEGG COMPOUND" is_a: CHEBI:26228 [Term] id: CHEBI:17926 name: hydrogenobyrinic acid alt_id: CHEBI:5788 alt_id: CHEBI:24643 alt_id: CHEBI:14415 alt_id: CHEBI:24641 synonym: "Hydrogenobyrinsaeure" RELATED [ChEBI:] synonym: "hydrogenobyrinic acid" EXACT [IntEnz:] synonym: "Hydrogenobyrinate" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinic acid" EXACT [KEGG COMPOUND:] synonym: "C45H60N4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(C(C)=C3N=C(C=C4N=C(C(C)=C5N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1/f/h50,52,54,56,58,60,62H" RELATED InChI [ChEBI:] xref: Beilstein:4227766 "Beilstein Registry Number" xref: KEGG COMPOUND:C06399 "KEGG COMPOUND" xref: ChemIDplus:23599-55-5 "CAS Registry Number" is_a: CHEBI:26228 [Term] id: CHEBI:27914 name: hydrogenobyrinic acid a,c-diamide alt_id: CHEBI:24642 alt_id: CHEBI:5789 synonym: "hydrogenobyrinic acid a,c-diamide" EXACT [IntEnz:] synonym: "Hydrogenobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Hydrogenobyrinic acid a,c diamide" RELATED [KEGG COMPOUND:] synonym: "C45H62N6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12N=C(C(C)=C3N=C(C=C4N=C(C(C)=C5N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1/f/h54,56,58,60,62H,46-47H2" RELATED InChI [ChEBI:] xref: Beilstein:5227717 "Beilstein Registry Number" xref: KEGG COMPOUND:C06503 "KEGG COMPOUND" is_a: CHEBI:26228 relationship: has_functional_parent CHEBI:17926 [Term] id: CHEBI:48033 name: cobyrinic acid a,c diamide relationship: has_functional_parent CHEBI:27914 [Term] id: CHEBI:28531 name: cob(I)yrinic acid a,c diamide alt_id: CHEBI:3785 alt_id: CHEBI:23329 synonym: "Cob(I)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(I)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C(N1[Co])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06505 "KEGG COMPOUND" is_a: CHEBI:48033 [Term] id: CHEBI:27937 name: cob(II)yrinic acid a,c diamide alt_id: CHEBI:23331 alt_id: CHEBI:3787 synonym: "Cob(II)yrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Cob(II)yrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "C45H61CoN6O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C(N1[Co+])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06504 "KEGG COMPOUND" is_a: CHEBI:48033 [Term] id: CHEBI:48034 name: cob(III)yrinic acid a,c diamide synonym: "C45H61CoN6O12" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C(N1[Co++])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] is_a: CHEBI:48033 [Term] id: CHEBI:2482 name: adenosylcob(III)yrinic acid a,c-diamide synonym: "Adenosyl cobyrinate a,c diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosyl cobyrinate diamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcob(III)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:] synonym: "Adenosylcobyrinic acid a,c-diamide" RELATED [KEGG COMPOUND:] synonym: "C55H73CoN11O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C(N1[Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(O)=O)C(C)(C)[C@@H]6CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H61N6O12.C10H12N5O3.Co/h54,56,58,60,62H,46-47H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06506 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:48034 [Term] id: CHEBI:33907 name: cobyrinic acid alt_id: CHEBI:23344 alt_id: CHEBI:3800 synonym: "Cobyrinsaeure" RELATED [ChEBI:] synonym: "Cobyrinate" RELATED [KEGG COMPOUND:] synonym: "Cobyrinic acid" EXACT [KEGG COMPOUND:] synonym: "cobyrinic acid" EXACT [CBN:] synonym: "C45H59CoN4O14" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C(N1[Co++])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] xref: ChemIDplus:33593-50-9 "CAS Registry Number" xref: Gmelin:480742 "Gmelin Registry Number" xref: KEGG COMPOUND:33593-50-9 "CAS Registry Number" xref: KEGG COMPOUND:C05773 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17926 is_a: CHEBI:23389 [Term] id: CHEBI:23345 name: cobyric acid synonym: "Cby" RELATED [CBN:] synonym: "Factor V1a" RELATED [CBN:] synonym: "cobyric acid" EXACT [CBN:] synonym: "cobyrinic a,b,c,d,e,g-hexaamide" RELATED [CBN:] synonym: "cobyrinic acid-abcdeg-hexamide" RELATED [ChemIDplus:] synonym: "C45H65CoN10O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)C(N1[Co++])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1/fC45H65N10O8.Co/h62H,46-51H2;/q-1;m/b28-18-,38-21-,39-22-;" RELATED InChI [ChEBI:] xref: ChemIDplus:14708-92-0 "CAS Registry Number" xref: Beilstein:4122664 "Beilstein Registry Number" is_a: CHEBI:23390 relationship: has_functional_parent CHEBI:33907 [Term] id: CHEBI:2483 name: adenosylcobyric acid synonym: "5'-deoxy-5'-adenosylcobyric acid" RELATED [JCBN:] synonym: "Adenosyl cobyrinate hexaamide" RELATED [KEGG COMPOUND:] synonym: "Adenosylcobyric acid" EXACT [KEGG COMPOUND:] synonym: "adenosylcobyric acid" EXACT [IntEnz:] synonym: "C55H77CoN15O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)C(N1[Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1/fC45H65N10O8.C10H12N5O3.Co/h62H,46-51H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06507 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:23345 [Term] id: CHEBI:23393 name: corroles is_a: CHEBI:33913 [Term] id: CHEBI:23392 name: corrins is_a: CHEBI:33913 [Term] id: CHEBI:33906 name: cobalt-corrinoids is_a: CHEBI:33913 is_a: CHEBI:33890 is_a: CHEBI:33909 [Term] id: CHEBI:23389 name: cobalt-corrinoid heptacarboxylic acids is_a: CHEBI:33906 [Term] id: CHEBI:23390 name: cobalt-corrinoid hexaamides is_a: CHEBI:33906 [Term] id: CHEBI:22273 name: aglyconylcobinamide is_a: CHEBI:23390 [Term] id: CHEBI:23341 name: cobamides is_a: CHEBI:23390 [Term] id: CHEBI:17679 name: 5-hydroxybenzimidazolylcobamide alt_id: CHEBI:2067 alt_id: CHEBI:12135 alt_id: CHEBI:20580 is_a: CHEBI:23341 [Term] id: CHEBI:16379 name: Co-methyl-Co-5-hydroxybenzimidazolylcob(I)amide alt_id: CHEBI:3769 alt_id: CHEBI:20879 alt_id: CHEBI:12418 is_a: CHEBI:23341 [Term] id: CHEBI:3796 name: cobamide synonym: "Cba" RELATED [CBN:] synonym: "Cobamide" EXACT [KEGG COMPOUND:] synonym: "cobamide" EXACT [CBN:] synonym: "C53H80CoN11O15P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C(N1[Co+])=C(C)C4=NC(=CC5=NC(=C(C)C6=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1/fC53H80N11O15P.Co/h60H,54-59H2;/q-2;m/b33-19-,45-25-,46-26-;" RELATED InChI [ChEBI:] xref: ChemIDplus:14709-02-5 "CAS Registry Number" xref: KEGG COMPOUND:14709-02-5 "CAS Registry Number" xref: KEGG COMPOUND:C00210 "KEGG COMPOUND" is_a: CHEBI:23341 [Term] id: CHEBI:23334 name: cobalamins is_a: CHEBI:23341 [Term] id: CHEBI:23333 name: cob(III)alamins is_a: CHEBI:23334 [Term] id: CHEBI:15852 name: aquacob(III)alamin alt_id: CHEBI:13851 alt_id: CHEBI:22589 alt_id: CHEBI:2794 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "aquacobalamin" RELATED [CBN:] synonym: "vitamin B-12a" RELATED [CBN:] synonym: "Aquacob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "Aquacobalamin" RELATED [KEGG COMPOUND:] synonym: "C62H90CoN13O15P" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Co++]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@]([H])(C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)N%11C=[N]4C%12=CC(C)=C(C)C=C%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.H2O/h69H,63-68H2;;/q-2;m;/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:13422-52-1 "CAS Registry Number" xref: KEGG COMPOUND:C00992 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:27786 is_a: CHEBI:23333 [Term] id: CHEBI:17439 name: cyanocob(III)alamin alt_id: CHEBI:23435 alt_id: CHEBI:3979 alt_id: CHEBI:14041 alt_id: CHEBI:48820 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "CN-Cbl" RELATED [CBN:] synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanocobalamin" RELATED INN [KEGG DRUG:] synonym: "vitamin B-12" RELATED [CBN:] synonym: "Cyanocob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "Dicopac" RELATED [KEGG COMPOUND:] synonym: "Vitamin B12 complex" RELATED [KEGG COMPOUND:] synonym: "CO-CYANOCOBALAMIN" RELATED [MSDchem:] synonym: "C63H88CoN14O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C5=[N]6C(=CC7=[N]8C(=C(C)C9=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[Co+3]468(C#N)[N]%10=CN([C@H]%11O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]%11O)c%12cc(C)c(C)cc%10%12)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.CN.Co/h69H,63-68H2;;/q-2;;m/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] xref: Gmelin:249901 "Gmelin Registry Number" xref: Gmelin:457955 "Gmelin Registry Number" xref: ChemIDplus:68-19-9 "CAS Registry Number" xref: DrugBank:DB00115 "DrugBank" xref: KEGG DRUG:D00166 "KEGG DRUG" xref: KEGG COMPOUND:68-19-9 "CAS Registry Number" xref: KEGG COMPOUND:C02823 "KEGG COMPOUND" xref: MSDchem:CNC "MSDchem" is_a: CHEBI:23333 [Term] id: CHEBI:24339 name: glutathionylcobalamin is_a: CHEBI:23334 [Term] id: CHEBI:27786 name: hydroxocobalamin alt_id: CHEBI:24652 alt_id: CHEBI:5795 alt_id: CHEBI:5803 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "OH-Cbl" RELATED [CBN:] synonym: "hydroxocobalamin" EXACT [CBN:] synonym: "vitamin B-12b" RELATED [CBN:] synonym: "Hydroxocobalamin" EXACT [KEGG COMPOUND:] synonym: "Hydroxycobalamin" RELATED [KEGG COMPOUND:] synonym: "C62H89CoN13O15P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]O[Co+]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@]([H])(C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)N%11C=[N]4C%12=CC(C)=C(C)C=C%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.HO/h69H,63-68H2;;1h/q-2;m;-1/b42-23-,54-32-,55-33-;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13422-51-0 "CAS Registry Number" xref: Gmelin:5723 "Gmelin Registry Number" xref: KEGG COMPOUND:13422-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C08230 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:15852 is_a: CHEBI:23334 [Term] id: CHEBI:28115 name: methylcobalamin alt_id: CHEBI:25291 alt_id: CHEBI:6869 alt_id: CHEBI:48831 synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "MeCbl" RELATED [CBN:] synonym: "methylcobalamin" EXACT [CBN:] synonym: "mecobalamin" RELATED [ChEBI:] synonym: "Methylcobalamin" EXACT [KEGG COMPOUND:] synonym: "CO-METHYLCOBALAMIN" RELATED [MSDchem:] synonym: "C63H91CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C5=[N]6C(=CC7=[N]8C(=C(C)C9=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[Co]468(C)[N]%10=CN([C@H]%11O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]%11O)C%12=CC(C)=C(C)C=C%10%12)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" RELATED InChI [ChEBI:] xref: Gmelin:124528 "Gmelin Registry Number" xref: ChemIDplus:13422-55-4 "CAS Registry Number" xref: COMe:MOL000085 "COMe" xref: KEGG COMPOUND:C06453 "KEGG COMPOUND" xref: MSDchem:COB "MSDchem" is_a: CHEBI:23334 [Term] id: CHEBI:30411 name: cobalamin synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "COBALAMIN" EXACT [MSDchem:] synonym: "cobalamin" EXACT IUPAC_NAME [IUPAC:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C5=[N]6C(=CC7=[N]8C(=C(C)C9=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[Co]468[N]%10=CN([C@H]%11O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]%11O)c%12cc(C)c(C)cc%10%12)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1" RELATED InChI [ChEBI:] xref: MSDchem:B12 "MSDchem" xref: COMe:MOL000036 "COMe" is_a: CHEBI:23334 is_a: CHEBI:26348 [Term] id: CHEBI:15982 name: cob(I)alamin alt_id: CHEBI:23328 alt_id: CHEBI:14004 alt_id: CHEBI:3784 synonym: "cob(I)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "vitamin B-12s" RELATED [CBN:] synonym: "Cob(I)alamin" EXACT [KEGG COMPOUND:] synonym: "Vitamin B12s" RELATED [KEGG COMPOUND:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co]N1C3=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)c9cc(C)c(C)cc59" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] xref: Gmelin:887721 "Gmelin Registry Number" xref: COMe:MOL000034 "COMe" xref: KEGG COMPOUND:18534-66-2 "CAS Registry Number" xref: KEGG COMPOUND:C00853 "KEGG COMPOUND" is_a: CHEBI:30411 [Term] id: CHEBI:16304 name: cob(II)alamin alt_id: CHEBI:14005 alt_id: CHEBI:3786 alt_id: CHEBI:23330 synonym: "cob(II)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "vitamin B-12r" RELATED [CBN:] synonym: "Cob(II)alamin" EXACT [KEGG COMPOUND:] synonym: "Vitamin B12r" RELATED [KEGG COMPOUND:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co+]N1C3=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)c9cc(C)c(C)cc59" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] xref: Gmelin:1243558 "Gmelin Registry Number" xref: ChemIDplus:14463-33-3 "CAS Registry Number" xref: COMe:MOL000033 "COMe" xref: KEGG COMPOUND:14463-33-3 "CAS Registry Number" xref: KEGG COMPOUND:C00541 "KEGG COMPOUND" is_a: CHEBI:30411 [Term] id: CHEBI:28911 name: cob(III)alamin alt_id: CHEBI:10006 alt_id: CHEBI:23332 synonym: "alpha-(5,6-dimethylbenzimidazolyl)cobamide" RELATED [CBN:] synonym: "Cbl" RELATED [CBN:] synonym: "cob(III)alamin" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalamin(1+)" RELATED [ChemIDplus:] synonym: "Cob(III)alamin" EXACT [KEGG COMPOUND:] synonym: "Cobalamin (III)" RELATED [KEGG COMPOUND:] synonym: "cobalamin(III)" RELATED [ChEBI:] synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co++]N1C3=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)c9cc(C)c(C)cc59" RELATED SMILES [ChEBI:] synonym: "InChI=1/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:] xref: ChemIDplus:13408-78-1 "CAS Registry Number" xref: COMe:MOL000035 "COMe" xref: KEGG COMPOUND:C05776 "KEGG COMPOUND" xref: Gmelin:2291945 "Gmelin Registry Number" is_a: CHEBI:30411 [Term] id: CHEBI:48572 name: pseudocoenzymes B12 synonym: "pseudocoenzyme B12" RELATED [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co+]([*])N1C3=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)c9ncnc(N)c59" RELATED SMILES [ChEBI:] is_a: CHEBI:23341 [Term] id: CHEBI:48568 name: cyanopseudocoenzyme B12 synonym: "(Ade)CN-Cba" RELATED [CBN:] synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide" RELATED [CBN:] synonym: "pseudovitamin B-12" RELATED [CBN:] synonym: "pseudovitamin B12" RELATED [ChemIDplus:] synonym: "C59H83CoN17O14P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co+](C#N)N1C3=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O)c9ncnc(N)c59" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H85N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q;;+2/p-2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55-,56+,57+,58+;;/m1../s1/fC58H83N16O14P.CN.Co/h66H,59-65H2;;/q-2;;m/b35-19-,48-27-,49-28-;;" RELATED InChI [ChEBI:] xref: Beilstein:10761681 "Beilstein Registry Number" xref: ChemIDplus:13408-75-8 "CAS Registry Number" xref: Beilstein:9115315 "Beilstein Registry Number" is_a: CHEBI:48572 [Term] id: CHEBI:48573 name: adenosylpseudocoenzyme B12 synonym: "(Ade)Ado-Cba" RELATED [CBN:] synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide" RELATED [CBN:] synonym: "C68H95CoN21O17P" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)[N@@H]5C=[N]([Co+](C[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)N1C3=C(C)C9=NC(=CC%10=NC(=C(C)C%11=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]%10CCC(N)=O)C(C)(C)[C@@H]9CCC(N)=O)c%12ncnc(N)c5%12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C58H85N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1/fC58H83N16O14P.C10H12N5O3.Co/h66H,59-65H2;11H2;/q-2;;m/b35-19-,48-27-,49-28-;;" RELATED InChI [ChEBI:] xref: Beilstein:9382442 "Beilstein Registry Number" is_a: CHEBI:48572 [Term] id: CHEBI:28956 name: cobinamide alt_id: CHEBI:23342 alt_id: CHEBI:3798 synonym: "Cbi" RELATED [CBN:] synonym: "Cobinamid" RELATED [ChEBI:] synonym: "cobinamide" EXACT [CBN:] synonym: "Cobinamide" EXACT [KEGG COMPOUND:] synonym: "C48H72CoN11O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C(N1[Co++])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] xref: Gmelin:1018261 "Gmelin Registry Number" xref: ChemIDplus:13497-85-3 "CAS Registry Number" xref: Beilstein:4122727 "Beilstein Registry Number" xref: KEGG COMPOUND:C05774 "KEGG COMPOUND" is_a: CHEBI:23390 [Term] id: CHEBI:2480 name: adenosylcobinamide synonym: "5'-deoxy-5'-adenosylcobinamide" RELATED [ChEBI:] synonym: "Adenosyl cobinamide" RELATED [KEGG COMPOUND:] synonym: "C58H84CoN16O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C(N1[Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)=C(C)C6=NC(=CC7=NC(=C(C)C8=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]6CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1/fC48H72N11O8.C10H12N5O3.Co/h55H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" RELATED InChI [ChEBI:] xref: Beilstein:9471192 "Beilstein Registry Number" xref: KEGG COMPOUND:C06508 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:28956 [Term] id: CHEBI:48529 name: cob(I)inamide synonym: "C48H72CoN11O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C(N1[Co])=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] xref: Gmelin:472633 "Gmelin Registry Number" is_a: CHEBI:23390 [Term] id: CHEBI:33908 name: cobinic acid alt_id: CHEBI:23343 alt_id: CHEBI:33223 synonym: "cobinic acid" EXACT [CBN:] synonym: "C48H66CoN5O14" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co+]357)[C@@](C)(CC(O)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H67N5O14.Co/c1-23(54)22-49-32(55)16-17-45(6)29(18-36(62)63)43-48(9)47(8,21-38(66)67)28(12-15-35(60)61)40(53-48)25(3)42-46(7,20-37(64)65)26(10-13-33(56)57)30(50-42)19-31-44(4,5)27(11-14-34(58)59)39(51-31)24(2)41(45)52-43;/h19,23,26-29,43,54H,10-18,20-22H2,1-9H3,(H8,49,50,51,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1/fC48H66N5O14.Co/h49,56,58,60,62,64,66H;/q-1;m/b31-19-,41-24-,42-25-;" RELATED InChI [ChEBI:] is_a: CHEBI:33906 [Term] id: CHEBI:23339 name: cobamic acid synonym: "cobamic acid" EXACT [CBN:] synonym: "C53H74CoN5O21P" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co+]357)[C@@](C)(CC(O)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)OP([O-])(=O)O[C@H]9[C@@H](O)[C@@H](O)O[C@@H]9CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1/fC53H74N5O21P.Co/h54,61,63,65,67,69,71H;/q-2;m/b33-19-,45-25-,46-26-;" RELATED InChI [ChEBI:] is_a: CHEBI:33906 [Term] id: CHEBI:26214 name: porphyrins def: "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure." [] synonym: "porphyrins" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36309 [Term] id: CHEBI:23388 name: coproporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:28421 name: coproporphyrin I alt_id: CHEBI:3876 alt_id: CHEBI:23383 synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "Coproporphyrin I" EXACT [KEGG COMPOUND:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/f/h41,43,45,47H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05769 "KEGG COMPOUND" is_a: CHEBI:23388 [Term] id: CHEBI:27609 name: coproporphyrin III alt_id: CHEBI:23384 alt_id: CHEBI:3877 synonym: "3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid" RELATED [JCBN:] synonym: "Coproporphyrin III" EXACT [KEGG COMPOUND:] synonym: "C36H38N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h41,43,45,47H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05770 "KEGG COMPOUND" is_a: CHEBI:23388 [Term] id: CHEBI:25216 name: metalloporphyrins is_a: CHEBI:26214 is_a: CHEBI:33909 [Term] id: CHEBI:30413 name: hemes alt_id: CHEBI:14386 alt_id: CHEBI:24491 def: "A heme is any tetrapyrrolic chelate of iron." [] synonym: "Haem" RELATED [ChEBI:] synonym: "heme" RELATED [IUPAC:] synonym: "haeme" RELATED [IUPAC:] synonym: "hemes" EXACT IUPAC_NAME [IUPAC:] synonym: "heme" RELATED [IntEnz:] synonym: "haem" RELATED [ChEBI:] xref: ChEBI:C00032 "KEGG COMPOUND" is_a: CHEBI:33909 relationship: is_part_of CHEBI:35137 is_a: CHEBI:25216 is_a: CHEBI:26348 [Term] id: CHEBI:38573 name: ferroheme def: "Any iron(II)--porphyrin coordination complex." [] synonym: "ferrohaem" RELATED [ChEBI:] is_a: CHEBI:30413 relationship: is_part_of CHEBI:15983 [Term] id: CHEBI:36163 name: ferroheme a synonym: "(cytoporphyrinato)iron(II)" RELATED [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc4c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c5C=C6C(C)=C(C=C)C7=[N]6[Fe]3(N8C(=C7)C(C)=C(CCC(O)=O)C8=C2)n45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:1206306 "Beilstein Registry Number" is_a: CHEBI:24479 is_a: CHEBI:38573 [Term] id: CHEBI:17627 name: ferroheme b alt_id: CHEBI:14957 alt_id: CHEBI:5651 synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(ppIX)" RELATED [ChEBI:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" RELATED [IUPAC:] synonym: "[Fe(ppIX)]" RELATED [IUPAC:] synonym: "ferroprotoheme" RELATED [ChEBI:] synonym: "ferroprotoporphyrin IX" RELATED [ChemIDplus:] synonym: "ferrous protoheme" RELATED [ChemIDplus:] synonym: "ferrous protoheme IX" RELATED [ChemIDplus:] synonym: "iron(II) protoporphyrin IX" RELATED [ChemIDplus:] synonym: "protoferroheme" RELATED [ChEBI:] synonym: "protoheme" RELATED [IntEnz:] synonym: "Haem" RELATED [KEGG COMPOUND:] synonym: "Heme" RELATED [KEGG COMPOUND:] synonym: "Protoheme" RELATED [KEGG COMPOUND:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" RELATED InChI [ChEBI:] xref: ChemIDplus:14875-96-8 "CAS Registry Number" xref: Gmelin:95291 "Gmelin Registry Number" xref: Beilstein:953574 "Beilstein Registry Number" xref: KEGG COMPOUND:14875-96-8 "CAS Registry Number" xref: KEGG COMPOUND:C00032 "KEGG COMPOUND" is_a: CHEBI:26355 relationship: is_part_of CHEBI:5034 is_a: CHEBI:38573 [Term] id: CHEBI:36301 name: ferroheme o synonym: "C\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CCC(O)c1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N]3[Fe]56N7C(=CC8=[N]5C(=Cc1n26)C(C)=C8C=C)C(C)=C(CCC(O)=O)C7=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/fC49H58N4O5.Fe/h55,57H;/q-2;m" RELATED InChI [ChEBI:] is_a: CHEBI:24480 is_a: CHEBI:38573 [Term] id: CHEBI:38574 name: ferriheme def: "Any iron(III)--porphyrin coordination complex." [] synonym: "ferrihaem" RELATED [ChEBI:] is_a: CHEBI:30413 relationship: is_part_of CHEBI:15719 [Term] id: CHEBI:36183 name: ferriheme a synonym: "(cytoporphyrinato)iron(1+)" RELATED [ChEBI:] synonym: "(cytoporphyrinato)iron(III)" RELATED [ChEBI:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc4c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c5C=C6C(C)=C(C=C)C7=[N]6[Fe+]3(N8C(=C7)C(C)=C(CCC(O)=O)C8=C2)n45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" RELATED InChI [ChEBI:] is_a: CHEBI:24479 is_a: CHEBI:38574 [Term] id: CHEBI:36144 name: ferriheme b synonym: "(protoporphyrinato)iron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Fe(ppIX)](+)" RELATED [IUPAC:] synonym: "ferriheme" RELATED [ChEBI:] synonym: "ferriprotoheme" RELATED [ChEBI:] synonym: "protoferriheme" RELATED [ChEBI:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Fe+]4(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:4932321 "Beilstein Registry Number" xref: Gmelin:738065 "Gmelin Registry Number" is_a: CHEBI:26355 relationship: is_part_of CHEBI:5022 is_a: CHEBI:38574 [Term] id: CHEBI:22465 name: alpha-oxyprotohemin IX is_a: CHEBI:30413 [Term] id: CHEBI:24008 name: etiohemin I is_a: CHEBI:30413 [Term] id: CHEBI:24479 name: heme a synonym: "(cytoporphyrinato)iron" RELATED [ChEBI:] synonym: "HEME-A" RELATED [MSDchem:] synonym: "haem a" RELATED [COMe:] synonym: "heme a" EXACT IUPAC_NAME [IUPAC:] synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:] xref: ChemIDplus:18535-39-2 "CAS Registry Number" xref: MSDchem:HEA "MSDchem" xref: COMe:MOL000016 "COMe" is_a: CHEBI:30413 is_a: CHEBI:36178 [Term] id: CHEBI:24480 name: heme o is_a: CHEBI:30413 [Term] id: CHEBI:36073 name: heme-thiolate prosthetic group alt_id: CHEBI:24488 alt_id: CHEBI:5652 synonym: "Fe(por)(SG.Cys)*" RELATED [COMe:] synonym: "heme-thiolate" RELATED [IntEnz:] synonym: "heme-thiolate prosthetic group" EXACT [IUBMB:] synonym: "Heme-thiolate(P-450)" RELATED [KEGG COMPOUND:] xref: COMe:BIM000134 "COMe" xref: KEGG COMPOUND:C05009 "KEGG COMPOUND" relationship: is_part_of CHEBI:36074 is_a: CHEBI:30413 [Term] id: CHEBI:26355 name: heme b def: "An iron--protoporphyrin coordination complex." [] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron" RELATED [IUPAC:] synonym: "(protoporphyrinato)iron" EXACT IUPAC_NAME [IUPAC:] synonym: "PROTOPORPHYRIN IX CONTAINING FE" RELATED [MSDchem:] synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron" RELATED [IUPAC:] synonym: "haem b" RELATED [COMe:] synonym: "heme" RELATED [ChEBI:] synonym: "heme b" EXACT [IUPAC:] synonym: "protoheme" RELATED [ChEBI:] synonym: "protoheme IX" RELATED [IntEnz:] synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:] xref: MSDchem:HEM "MSDchem" xref: COMe:MOL000013 "COMe" is_a: CHEBI:30413 is_a: CHEBI:36158 [Term] id: CHEBI:36161 name: hematin synonym: "Fe(ppIX)(OH)" RELATED [ChEBI:] synonym: "Haematin" RELATED [ChEBI:] synonym: "[Fe(ppIX)(OH)]" RELATED [IUPAC:] synonym: "ferriheme hydroxide" RELATED [ChemIDplus:] synonym: "ferriporphyrin hydroxide" RELATED [ChemIDplus:] synonym: "ferriprotoporphyrin IX hydroxide" RELATED [ChemIDplus:] synonym: "ferriprotoporphyrin basic" RELATED [ChemIDplus:] synonym: "hematin" EXACT [ChemIDplus:] synonym: "hydroxo(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxo[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "hydroxyhemin" RELATED [ChemIDplus:] synonym: "phenodin" RELATED [ChemIDplus:] synonym: "protohematin" RELATED [ChemIDplus:] synonym: "C34H33FeN4O5" RELATED FORMULA [ChEBI:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(O)(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/fC34H32N4O4.Fe.HO/h39,41H;;1h/q-2;m;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:15489-90-4 "CAS Registry Number" xref: Beilstein:635422 "Beilstein Registry Number" xref: Beilstein:953894 "Beilstein Registry Number" is_a: CHEBI:26355 [Term] id: CHEBI:24493 name: hemin synonym: "Haemin" RELATED [ChEBI:] synonym: "chlorido(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(protoporphyrinato)iron(III)" RELATED [JCBN:] synonym: "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" RELATED [IUPAC:] synonym: "hemin" EXACT [ChemIDplus:] synonym: "protohemin" RELATED [JCBN:] synonym: "C34H32ClFeN4O4" RELATED FORMULA [ChemIDplus:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/fC34H32N4O4.Cl.Fe/h39,41H;1h;/q-2;-1;m" RELATED InChI [ChEBI:] xref: Beilstein:1236156 "Beilstein Registry Number" xref: ChemIDplus:16009-13-5 "CAS Registry Number" xref: Gmelin:2373175 "Gmelin Registry Number" xref: Beilstein:4648025 "Beilstein Registry Number" xref: Beilstein:5717757 "Beilstein Registry Number" xref: Beilstein:953895 "Beilstein Registry Number" is_a: CHEBI:26355 [Term] id: CHEBI:28599 name: siroheme alt_id: CHEBI:9166 alt_id: CHEBI:26690 synonym: "SIROHEME" EXACT [MSDchem:] synonym: "[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "sirohaem" RELATED [COMe:] synonym: "Siroheme" EXACT [KEGG COMPOUND:] synonym: "C42H44FeN4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N]7[Fe]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Fe/h47,49,51,53,55,57,59,61H;/q-2;m/b26-13-,29-14-,30-16-,31-15-;" RELATED InChI [ChEBI:] xref: ChemIDplus:52553-42-1 "CAS Registry Number" xref: COMe:MOL000015 "COMe" xref: MSDchem:SRM "MSDchem" xref: KEGG COMPOUND:C00748 "KEGG COMPOUND" is_a: CHEBI:30413 [Term] id: CHEBI:36158 name: metalloprotoporphyrins def: "Metal--protoporphyrin coordination complexes." [] synonym: "metalloprotoporphyrin" RELATED [ChEBI:] is_a: CHEBI:26361 is_a: CHEBI:25216 [Term] id: CHEBI:15431 name: magnesium protoporphyrin alt_id: CHEBI:25109 alt_id: CHEBI:14553 alt_id: CHEBI:13378 alt_id: CHEBI:6638 alt_id: CHEBI:14552 synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)" RELATED [JCBN:] synonym: "(protoporphyrinato)magnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg(ppIX)" RELATED [ChEBI:] synonym: "PROTOPORPHYRIN IX CONTAINING MG" RELATED [MSDchem:] synonym: "[Mg(ppIX)]" RELATED [IUPAC:] synonym: "magnesium protoporphyrin IX" RELATED [IntEnz:] synonym: "Magnesium protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "Mg-protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "C34H32MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Mg]4(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Mg/h39,41H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:6365239 "Beilstein Registry Number" xref: MSDchem:HEG "MSDchem" xref: ChemIDplus:14947-11-6 "CAS Registry Number" xref: KEGG COMPOUND:C03516 "KEGG COMPOUND" is_a: CHEBI:36158 is_a: CHEBI:25111 [Term] id: CHEBI:15432 name: magnesium protoporphyrin 13-monomethyl ester alt_id: CHEBI:10794 alt_id: CHEBI:14554 alt_id: CHEBI:14555 alt_id: CHEBI:6639 alt_id: CHEBI:25110 synonym: "[7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "magnesium protoporphyrin IX 13-monomethyl ester" RELATED [IntEnz:] synonym: "Magnesium protoporphyrin IX 13-methyl ester" RELATED [KEGG COMPOUND:] synonym: "Magnesium protoporphyrin monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "Mg-Protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "C35H34MgN4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CCC1=C(C)C2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(N2C1=C8)n56)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;/fC35H34N4O4.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04536 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15431 is_a: CHEBI:25111 [Term] id: CHEBI:15433 name: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester alt_id: CHEBI:10872 alt_id: CHEBI:29464 alt_id: CHEBI:11323 synonym: "[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-oxo-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [IntEnz:] synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(=O)C1=C(C)C2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(N2C1=C8)n56)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H32N4O5.Mg/h41H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:5715265 "Beilstein Registry Number" xref: KEGG COMPOUND:C11830 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15432 is_a: CHEBI:25111 [Term] id: CHEBI:15434 name: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester alt_id: CHEBI:11322 alt_id: CHEBI:29463 alt_id: CHEBI:10835 synonym: "[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" RELATED [JCBN:] synonym: "13(1)-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [IntEnz:] synonym: "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" RELATED [KEGG COMPOUND:] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)CC(O)C1=C(C)C2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(N2C1=C8)n56)C(C)=C3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H34N4O5.Mg/h41H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:5715484 "Beilstein Registry Number" xref: KEGG COMPOUND:C11829 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15432 is_a: CHEBI:25111 [Term] id: CHEBI:28783 name: zinc protoporphyrin alt_id: CHEBI:27366 alt_id: CHEBI:10114 synonym: "(protoporphyrinato)zinc(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "PROTOPORPHYRIN IX CONTAINING ZN" RELATED [MSDchem:] synonym: "Zn(ppIX)" RELATED [ChEBI:] synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)" RELATED [JCBN:] synonym: "Zinc protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Zinc protoporphyrin-9" RELATED [KEGG COMPOUND:] synonym: "[Zn(ppIX)]" RELATED [IUPAC:] synonym: "C34H32N4O4Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(CCC(O)=O)C2=CC3=[N]4C(=Cc5c(C)c(C=C)c6C=C7C(C)=C(C=C)C8=[N]7[Zn]4(N2C1=C8)n56)C(C)=C3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m" RELATED InChI [ChEBI:] xref: ChemIDplus:15442-64-5 "CAS Registry Number" xref: Gmelin:403138 "Gmelin Registry Number" xref: Beilstein:8184206 "Beilstein Registry Number" xref: MSDchem:ZNH "MSDchem" xref: Beilstein:4932319 "Beilstein Registry Number" xref: KEGG COMPOUND:15442-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C03184 "KEGG COMPOUND" is_a: CHEBI:36158 is_a: CHEBI:36566 [Term] id: CHEBI:25111 name: magnesium porphyrins is_a: CHEBI:25216 is_a: CHEBI:38251 [Term] id: CHEBI:26361 name: protoporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:15430 name: protoporphyrin alt_id: CHEBI:26358 alt_id: CHEBI:14959 alt_id: CHEBI:14961 alt_id: CHEBI:8592 alt_id: CHEBI:14960 synonym: "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2ppIX" RELATED [IUPAC:] synonym: "Kammerer's prophyrin" RELATED [NIST Chemistry WebBook:] synonym: "PROTOPORPHYRIN IX" RELATED [MSDchem:] synonym: "ooporphyrin" RELATED [ChemIDplus:] synonym: "Porphyrinogen IX" RELATED [KEGG COMPOUND:] synonym: "Protoporphyrin" EXACT [KEGG COMPOUND:] synonym: "Protoporphyrin IX" RELATED [KEGG COMPOUND:] synonym: "protoporphyrin IX" RELATED [IntEnz:] synonym: "C34H34N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h39,41H" RELATED InChI [ChEBI:] xref: Gmelin:251232 "Gmelin Registry Number" xref: ChemIDplus:553-12-8 "CAS Registry Number" xref: NIST Chemistry WebBook:553-12-8 "CAS Registry Number" xref: Beilstein:635160 "Beilstein Registry Number" xref: Beilstein:635161 "Beilstein Registry Number" xref: MSDchem:PP9 "MSDchem" xref: KEGG COMPOUND:553-12-8 "CAS Registry Number" xref: KEGG COMPOUND:C02191 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:36159 is_a: CHEBI:26361 [Term] id: CHEBI:36160 name: protoporphyrin monomethyl ester synonym: "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36,39H,1-2,10-13H2,3-7H3,(H,40,41)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-/f/h40H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:15430 [Term] id: CHEBI:36162 name: hematoporphyrin synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid" RELATED [ChemIDplus:] synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Haematoporphyrin" RELATED [ChEBI:] synonym: "hematoporphyrin" EXACT [ChemIDplus:] synonym: "hematoporphyrin IX" RELATED [ChemIDplus:] synonym: "C34H38N4O6" RELATED FORMULA [ChEBI:] synonym: "CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/f/h41,43H" RELATED InChI [ChEBI:] xref: Beilstein:1208096 "Beilstein Registry Number" xref: ChemIDplus:14459-29-1 "CAS Registry Number" xref: Gmelin:423149 "Gmelin Registry Number" xref: Beilstein:604648 "Beilstein Registry Number" xref: Beilstein:78957 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:15430 [Term] id: CHEBI:36159 name: protoporphyrinate synonym: "ppIX" RELATED [IUPAC:] synonym: "ppIX(2-)" RELATED [ChEBI:] synonym: "protoporphyrinate" EXACT IUPAC_NAME [IUPAC:] synonym: "protoporphyrinate IX" RELATED [IUPAC:] synonym: "C34H32N4O4" RELATED FORMULA [ChEBI:] synonym: "Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/fC34H32N4O4/h39,41H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:735458 "Gmelin Registry Number" is_a: CHEBI:26361 relationship: is_conjugate_base_of CHEBI:15430 [Term] id: CHEBI:27259 name: uroporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:27484 name: uroporphyrin I alt_id: CHEBI:9902 alt_id: CHEBI:27254 synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "Uroporphyrin I" EXACT [KEGG COMPOUND:] synonym: "2,7,12,17-porphinetetrapropionic acid" RELATED [ChEBI:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] xref: ChemIDplus:607-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C05767 "KEGG COMPOUND" is_a: CHEBI:27259 [Term] id: CHEBI:15436 name: uroporphyrin III alt_id: CHEBI:15299 alt_id: CHEBI:27255 alt_id: CHEBI:9903 synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "uroporphyrin III" EXACT [IntEnz:] synonym: "Uroporphyrin III" EXACT [KEGG COMPOUND:] synonym: "C40H38N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18273-06-8 "CAS Registry Number" xref: KEGG COMPOUND:C02469 "KEGG COMPOUND" is_a: CHEBI:27259 [Term] id: CHEBI:33910 name: chlorins is_a: CHEBI:26214 [Term] id: CHEBI:8370 name: Precorrin 2 is_a: CHEBI:33910 [Term] id: CHEBI:18023 name: sirohydrochlorin alt_id: CHEBI:15090 alt_id: CHEBI:9167 alt_id: CHEBI:26691 synonym: "(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "sirohydrochlorin" EXACT IUPAC_NAME [IUPAC:] synonym: "sirohydrochlorin" EXACT [IntEnz:] synonym: "Sirohydrochlorin" EXACT [KEGG COMPOUND:] synonym: "C42H46N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43,46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-13-,29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1/f/h47,49,51,53,55,57,59,61H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:65207-12-7 "CAS Registry Number" xref: KEGG COMPOUND:C05778 "KEGG COMPOUND" xref: ChemIDplus:65207-12-7 "CAS Registry Number" is_a: CHEBI:33910 [Term] id: CHEBI:36178 name: cytoporphyrins is_a: CHEBI:26214 [Term] id: CHEBI:36177 name: cytoporphyrin synonym: "3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-7,12,17-trimethyl-13-vinylporphyrin-2,18-dipropanoic acid" RELATED [IUPAC:] synonym: "7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cytoporphyrin" EXACT [JCBN:] synonym: "porphyrin a" RELATED [ChemIDplus:] synonym: "C49H58N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/f/h56,58H" RELATED InChI [ChEBI:] xref: Gmelin:1261522 "Gmelin Registry Number" xref: ChemIDplus:25162-02-1 "CAS Registry Number" xref: Beilstein:5221043 "Beilstein Registry Number" xref: Beilstein:77538 "Beilstein Registry Number" is_a: CHEBI:36178 relationship: is_conjugate_acid_of CHEBI:36179 [Term] id: CHEBI:36179 name: cytoporphyrinate synonym: "[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)c(C)c4C=C)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/fC49H56N4O6/h56,58H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:36178 relationship: is_conjugate_base_of CHEBI:36177 [Term] id: CHEBI:36311 name: corphinoids is_a: CHEBI:36309 [Term] id: CHEBI:26904 name: tetrahydrocorphin is_a: CHEBI:36311 [Term] id: CHEBI:33909 name: metallotetrapyrroles is_a: CHEBI:36309 [Term] id: CHEBI:25519 name: nickel-tetrapyrroles is_a: CHEBI:33909 [Term] id: CHEBI:28265 name: coenzyme F430 alt_id: CHEBI:3808 alt_id: CHEBI:23352 alt_id: CHEBI:49592 synonym: "Factor F430" RELATED [ChemIDplus:] synonym: "coenzyme F430" EXACT [IntEnz:] synonym: "Coenzyme F430" EXACT [KEGG COMPOUND:] synonym: "FACTOR 430" RELATED [MSDchem:] synonym: "C42H51N6NiO13" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC3=N[C@@]([H])(C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(O)=O)C(C=C6[C@@H](CC(O)=O)[C@H](CCC(O)=O)C(N6[Ni])=C7C(=O)CC[C@@]([H])([C@@H]1CC(O)=O)C7=N2)=N5)[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1" RELATED InChI [ChEBI:] xref: Gmelin:20949 "Gmelin Registry Number" xref: ChemIDplus:73145-13-8 "CAS Registry Number" xref: Beilstein:9610411 "Beilstein Registry Number" xref: COMe:MOL000059 "COMe" xref: KEGG COMPOUND:C05777 "KEGG COMPOUND" xref: MSDchem:F43 "MSDchem" is_a: CHEBI:25519 is_a: CHEBI:26348 [Term] id: CHEBI:38251 name: magnesium tetrapyrroles is_a: CHEBI:33909 is_a: CHEBI:33976 [Term] id: CHEBI:28966 name: chlorophylls alt_id: CHEBI:3630 alt_id: CHEBI:23161 alt_id: CHEBI:13973 alt_id: CHEBI:3635 synonym: "chlorophyll" RELATED [JCBN:] synonym: "chlorophylls" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophyll" RELATED [KEGG COMPOUND:] synonym: "a chlorophyll" RELATED [IntEnz:] xref: COMe:MOL000012 "COMe" xref: KEGG COMPOUND:1406-65-1 "CAS Registry Number" xref: KEGG COMPOUND:C01793 "KEGG COMPOUND" xref: ChemIDplus:1406-65-1 "CAS Registry Number" is_a: CHEBI:38251 [Term] id: CHEBI:38199 name: chlorophyll d synonym: "chlorophyll d" EXACT [JCBN:] synonym: "C54H70MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(C)c2cc3nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c6cc7nc(cc1n2[Mg]n6c45)c(C)c7CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1/fC54H70N4O6.Mg/q-2;m/b33-24+,41-26-,42-27-,43-26-,44-28-,45-28-,46-27-,51-49-;" RELATED InChI [ChEBI:] xref: ChemIDplus:519-63-1 "CAS Registry Number" xref: Beilstein:9543799 "Beilstein Registry Number" is_a: CHEBI:28966 [Term] id: CHEBI:38202 name: chlorophyll c1 synonym: "chlorophyll c1" EXACT [JCBN:] synonym: "C35H30MgN4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3c(C=C)c(C)c4cc5nc(c(\\C=C\\C(O)=O)c5C)c6C(C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/fC35H30N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:5801077 "Beilstein Registry Number" xref: Beilstein:6996880 "Beilstein Registry Number" xref: COMe:MOL000011 "COMe" is_a: CHEBI:28966 [Term] id: CHEBI:38203 name: chlorophyll c2 synonym: "chlorophyll c2" EXACT [JCBN:] synonym: "C35H28MgN4O5" RELATED FORMULA [ChEBI:] synonym: "COC(=O)C1C(=O)c2c(C)c3cc4nc(cc5c(C=C)c(C)c6cc7nc(c(\\C=C\\C(O)=O)c7C)c1c2n3[Mg]n56)c(C)c4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/fC35H28N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] xref: Beilstein:5801049 "Beilstein Registry Number" xref: Beilstein:6996841 "Beilstein Registry Number" xref: COMe:MOL000010 "COMe" is_a: CHEBI:28966 [Term] id: CHEBI:38201 name: bacteriochlorophylls alt_id: CHEBI:22687 alt_id: CHEBI:2977 def: "Chlorophylls of photosynthetic bacteria." [] synonym: "bacteriochlorophyll" RELATED [JCBN:] synonym: "Bacterio-chlorophylls" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C05799 "KEGG COMPOUND" is_a: CHEBI:28966 [Term] id: CHEBI:30033 name: bacteriochlorophyll a alt_id: CHEBI:2974 alt_id: CHEBI:22685 synonym: "BACTERIOCHLOROPHYLL A" EXACT [MSDchem:] synonym: "bacteriochlorophyll a" EXACT [JCBN:] synonym: "Bacterio-chlorophyll a" RELATED [KEGG COMPOUND:] synonym: "C55H74MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC[C@@H]1[C@@H](C)c2cc3c(C(C)=O)c(C)c4cc5nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] xref: Beilstein:1208938 "Beilstein Registry Number" xref: Gmelin:1489014 "Gmelin Registry Number" xref: ChemIDplus:17499-98-8 "CAS Registry Number" xref: Beilstein:6048929 "Beilstein Registry Number" xref: MSDchem:BCL "MSDchem" xref: COMe:MOL000001 "COMe" xref: KEGG COMPOUND:C11242 "KEGG COMPOUND" is_a: CHEBI:38201 [Term] id: CHEBI:22686 name: bacteriochlorophyll b synonym: "bacteriochlorophyll b" EXACT [JCBN:] synonym: "C55H72MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C1C(C)c2cc3c(C(C)=O)c(C)c4cc5nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13u;/t31-,32-,34?,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13u,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] xref: Beilstein:1208904 "Beilstein Registry Number" is_a: CHEBI:38201 [Term] id: CHEBI:30034 name: (7R,8Z)-bacteriochlorophyll b alt_id: CHEBI:2975 synonym: "(7R,8Z)-bacteriochlorophyll b" EXACT [JCBN:] synonym: "Bacterio-chlorophyll b" RELATED [KEGG COMPOUND:] synonym: "C55H72MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3cc4nc(cc5c(C(C)=O)c(C)c6cc7nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)c1c2n3[Mg]n56)[C@H](C)\\C4=C\\C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13-,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" RELATED InChI [ChEBI:] xref: Beilstein:1208905 "Beilstein Registry Number" xref: MSDchem:BCB "MSDchem" xref: KEGG COMPOUND:C11243 "KEGG COMPOUND" is_a: CHEBI:22686 [Term] id: CHEBI:18230 name: chlorophyll a alt_id: CHEBI:23157 alt_id: CHEBI:3631 alt_id: CHEBI:48807 alt_id: CHEBI:13974 synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "Chlorophyll" RELATED [ChemIDplus:] synonym: "[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorophyll a" EXACT [KEGG COMPOUND:] synonym: "CHLOROPHYLL A" EXACT [MSDchem:] synonym: "C55H72MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1c(C)c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1/fC55H72N4O5.Mg/q-2;m/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;" RELATED InChI [ChEBI:] xref: Beilstein:1208847 "Beilstein Registry Number" xref: Beilstein:4651978 "Beilstein Registry Number" xref: Gmelin:475109 "Gmelin Registry Number" xref: COMe:MOL000003 "COMe" xref: ChemIDplus:479-61-8 "CAS Registry Number" xref: KEGG COMPOUND:479-61-8 "CAS Registry Number" xref: KEGG COMPOUND:C05306 "KEGG COMPOUND" xref: MSDchem:CLA "MSDchem" relationship: has_functional_parent CHEBI:16900 is_a: CHEBI:28966 [Term] id: CHEBI:27888 name: chlorophyll b alt_id: CHEBI:23158 alt_id: CHEBI:3632 alt_id: CHEBI:48802 synonym: "(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium" RELATED [ChemIDplus:] synonym: "chlorophyll b" EXACT [JCBN:] synonym: "Chlorophyll b" EXACT [KEGG COMPOUND:] synonym: "CHLOROPHYLL B" EXACT [MSDchem:] synonym: "C55H70MgN4O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1c(CC)c2cc3c(C)c4C(=O)[C@H](C(=O)OC)c5c6nc(cc7c(C)c(C=C)c(cc1n2)n7[Mg]n3c45)[C@@H](C)[C@@H]6CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1/fC55H70N4O6.Mg/q-2;m/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;" RELATED InChI [ChEBI:] xref: Beilstein:1208909 "Beilstein Registry Number" xref: Beilstein:4651995 "Beilstein Registry Number" xref: Gmelin:632951 "Gmelin Registry Number" xref: COMe:MOL000004 "COMe" xref: ChemIDplus:519-62-0 "CAS Registry Number" xref: KEGG COMPOUND:519-62-0 "CAS Registry Number" xref: KEGG COMPOUND:C05307 "KEGG COMPOUND" xref: MSDchem:CHL "MSDchem" relationship: has_functional_parent CHEBI:38209 is_a: CHEBI:28966 [Term] id: CHEBI:38206 name: chlorophyllides alt_id: CHEBI:13975 alt_id: CHEBI:23160 alt_id: CHEBI:3634 def: "Chlorophylls lacking the terpenoid side chain such as phytyl or farnesyl." [] synonym: "Chlorophyllid" RELATED [ChEBI:] synonym: "a chlorophyllide" RELATED [IntEnz:] is_a: CHEBI:28966 [Term] id: CHEBI:38209 name: chlorophyllide b synonym: "Chlorophyllid b" RELATED [ChEBI:] synonym: "chlorophyllide b" EXACT [JCBN:] synonym: "C35H32MgN4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CC)c2cc3c(C)c4C(=O)[C@H](C(=O)OC)c5c6nc(cc7c(C)c(C=C)c(cc1n2)n7[Mg]n3c45)[C@@H](C)[C@@H]6CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1/fC35H32N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] xref: Beilstein:10054580 "Beilstein Registry Number" xref: ChemIDplus:14428-12-7 "CAS Registry Number" xref: Beilstein:8967487 "Beilstein Registry Number" is_a: CHEBI:38206 [Term] id: CHEBI:38259 name: divinyl chlorophyllide a alt_id: CHEBI:14185 alt_id: CHEBI:29576 synonym: "COC(=O)[C@H]1C(=O)c2c(C)c3cc4nc(cc5c(C=C)c(C)c6cc7nc([C@@H](CCC(O)=O)[C@@H]7C)c1c2n3[Mg]n56)c(C)c4C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1/fC35H32N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] is_a: CHEBI:38206 [Term] id: CHEBI:48396 name: 7(1)-hydroxychlorophyllide a synonym: "[3-{(3S,4S,21R)-9-ethenyl-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-21-[(methyloxy)carbonyl]-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)}propanoato(2-)]magnesium" RELATED [IUPAC:] synonym: "C35H34MgN4O6" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CO)c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(O)=O)[C@@H]5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1/fC35H34N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:16900 is_a: CHEBI:38206 [Term] id: CHEBI:16900 name: chlorophyllide a alt_id: CHEBI:13976 alt_id: CHEBI:23159 alt_id: CHEBI:13977 alt_id: CHEBI:3633 synonym: "Chlorophyllid a" RELATED [ChEBI:] synonym: "Chlorophyllide a" EXACT [KEGG COMPOUND:] synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCc1c(C)c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(O)=O)[C@@H]5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1/fC35H34N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" RELATED InChI [ChEBI:] xref: Beilstein:5801116 "Beilstein Registry Number" xref: ChemIDplus:14897-06-4 "CAS Registry Number" xref: KEGG COMPOUND:14897-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C02139 "KEGG COMPOUND" is_a: CHEBI:38206 [Term] id: CHEBI:26354 name: protochlorophyllides is_a: CHEBI:38206 [Term] id: CHEBI:30619 name: 2,4-divinyl protochlorophyllide a alt_id: CHEBI:19362 alt_id: CHEBI:14186 alt_id: CHEBI:29578 is_a: CHEBI:26354 [Term] id: CHEBI:25415 name: monovinyl protochlorophyllide a is_a: CHEBI:26354 [Term] id: CHEBI:25416 name: monovinyl protochlorophyllide b is_a: CHEBI:26354 [Term] id: CHEBI:16673 name: protochlorophyllide alt_id: CHEBI:26353 alt_id: CHEBI:14956 alt_id: CHEBI:8587 synonym: "CCc1c(C)c2cc3c(C=C)c(C)c4cc5nc(c(CCC(O)=O)c5C)c6[C@@H](C(=O)OC)C(=O)c7c(C)c(cc1n2)n([Mg]n34)c67" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1/fC35H32N4O5.Mg/h40H;/q-2;m" RELATED InChI [ChEBI:] is_a: CHEBI:26354 [Term] id: CHEBI:36321 name: porphyrinogens def: "Hexahydroporphyrins in which the nitrogen atoms and four meso positions are saturated." [] synonym: "porphyrinogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36309 [Term] id: CHEBI:27258 name: uroporphyrinogens is_a: CHEBI:36321 [Term] id: CHEBI:28766 name: uroporphyrinogen I alt_id: CHEBI:27256 alt_id: CHEBI:9904 synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "Uroporphyrinogen I" EXACT [KEGG COMPOUND:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1867-62-5 "CAS Registry Number" xref: KEGG COMPOUND:C05766 "KEGG COMPOUND" is_a: CHEBI:27258 [Term] id: CHEBI:15437 name: uroporphyrinogen III alt_id: CHEBI:9905 alt_id: CHEBI:27257 alt_id: CHEBI:15300 synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "Uroporphyrinogen III" EXACT [KEGG COMPOUND:] synonym: "uroporphyrinogen III" EXACT [IntEnz:] synonym: "C40H44N4O16" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/f/h45,47,49,51,53,55,57,59H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1976-85-8 "CAS Registry Number" xref: KEGG COMPOUND:C01051 "KEGG COMPOUND" is_a: CHEBI:27258 [Term] id: CHEBI:23387 name: coproporphyrinogens is_a: CHEBI:36321 [Term] id: CHEBI:28607 name: coproporphyrinogen I alt_id: CHEBI:23385 alt_id: CHEBI:39643 alt_id: CHEBI:3879 synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid" RELATED [JCBN:] synonym: "Coproporphyrinogen I" EXACT [KEGG COMPOUND:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/f/h41,43,45,47H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05768 "KEGG COMPOUND" is_a: CHEBI:23387 [Term] id: CHEBI:15439 name: coproporphyrinogen III alt_id: CHEBI:23386 alt_id: CHEBI:41560 alt_id: CHEBI:3880 alt_id: CHEBI:14020 synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid" RELATED [JCBN:] synonym: "Coproporphyrinogen III" EXACT [KEGG COMPOUND:] synonym: "coproporphyrinogen III" EXACT [IntEnz:] synonym: "C36H44N4O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/f/h41,43,45,47H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2624-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C03263 "KEGG COMPOUND" is_a: CHEBI:23387 [Term] id: CHEBI:15435 name: protoporphyrinogen alt_id: CHEBI:26359 alt_id: CHEBI:26360 alt_id: CHEBI:8593 alt_id: CHEBI:14962 synonym: "7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid" RELATED [JCBN:] synonym: "Protoporphyrinogen IX" RELATED [KEGG COMPOUND:] synonym: "protoporphyrinogen IX" RELATED [IntEnz:] synonym: "C34H40N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/f/h39,41H" RELATED InChI [ChEBI:] xref: Beilstein:1201533 "Beilstein Registry Number" xref: ChemIDplus:7412-77-3 "CAS Registry Number" xref: KEGG COMPOUND:C01079 "KEGG COMPOUND" is_a: CHEBI:36321 [Term] id: CHEBI:38252 name: phorbines is_a: CHEBI:36309 [Term] id: CHEBI:38250 name: phorbine synonym: "2(1),2(2),17,18-tetrahydrocyclopenta[at]porphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "phorbine" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H18N4" RELATED FORMULA [ChEBI:] synonym: "C1Cc2nc1cc3ccc(cc4ccc(cc5cc6CCc2c6[nH]5)n4)[nH]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H18N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h2-5,9-12,23,26H,1,6-8H2/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-" RELATED InChI [ChEBI:] is_a: CHEBI:38252 [Term] id: CHEBI:38253 name: pheofarnesins is_a: CHEBI:38252 [Term] id: CHEBI:8108 name: pheophytins synonym: "Phaeophytin" RELATED [ChEBI:] synonym: "Pheophytins" EXACT [KEGG COMPOUND:] synonym: "pheophytin" RELATED [JCBN:] synonym: "C56H76N4O6" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C05797 "KEGG COMPOUND" xref: COMe:MOL000092 "COMe" is_a: CHEBI:38252 [Term] id: CHEBI:44898 name: pheophytin a alt_id: CHEBI:44895 alt_id: CHEBI:38255 synonym: "PHEOPHYTIN A" EXACT [MSDchem:] synonym: "Phaeophytin-a" RELATED [ChEBI:] synonym: "methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "phaeophytin a" RELATED [COMe:] synonym: "pheophytin a" EXACT [JCBN:] synonym: "C55H74N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c(cc1n2)[nH]c56)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:PHO "MSDchem" xref: Beilstein:1208782 "Beilstein Registry Number" xref: Gmelin:414770 "Gmelin Registry Number" xref: ChemIDplus:603-17-8 "CAS Registry Number" xref: Gmelin:665838 "Gmelin Registry Number" xref: Beilstein:6889741 "Beilstein Registry Number" xref: Beilstein:79531 "Beilstein Registry Number" xref: COMe:MOL000163 "COMe" is_a: CHEBI:8108 [Term] id: CHEBI:38256 name: pheophytin b synonym: "Phaeophytin-b" RELATED [ChEBI:] synonym: "Phaeophytin b" RELATED [ChEBI:] synonym: "methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate" RELATED [IUPAC:] synonym: "pheophytin b" EXACT [JCBN:] synonym: "C55H72N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c5nc(cc6[nH]c(cc1n2)c(C=C)c6C)[C@@H](C)[C@@H]5CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:3147-18-0 "CAS Registry Number" xref: Gmelin:635740 "Gmelin Registry Number" xref: Beilstein:77985 "Beilstein Registry Number" xref: Beilstein:8032186 "Beilstein Registry Number" is_a: CHEBI:8108 [Term] id: CHEBI:38254 name: pheophorbides synonym: "Phaeophorbid" RELATED [ChEBI:] synonym: "pheophorbide" RELATED [JCBN:] is_a: CHEBI:38252 [Term] id: CHEBI:38257 name: pheophorbide a synonym: "(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "Phaeophorbid-a" RELATED [ChEBI:] synonym: "Phaeophorbid a" RELATED [ChEBI:] synonym: "pheophorbide a" EXACT [JCBN:] synonym: "C35H36N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c(cc1n2)[nH]c56)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1/f/h40H" RELATED InChI [ChEBI:] xref: Beilstein:1208052 "Beilstein Registry Number" xref: ChemIDplus:15664-29-6 "CAS Registry Number" xref: Beilstein:75385 "Beilstein Registry Number" is_a: CHEBI:38254 [Term] id: CHEBI:38258 name: pheophorbide b synonym: "(2(2)R,17S,18S)-7-ethyl-8-formyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,13,17-trimethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "Phaeophorbid-b" RELATED [ChEBI:] synonym: "Phaeophorbid b" RELATED [ChEBI:] synonym: "pheophorbide b" EXACT [JCBN:] synonym: "C35H34N4O6" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c5nc(cc6[nH]c(cc1n2)c(C=C)c6C)[C@@H](C)[C@@H]5CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1/f/h41H" RELATED InChI [ChEBI:] xref: Beilstein:1208232 "Beilstein Registry Number" xref: ChemIDplus:20239-99-0 "CAS Registry Number" xref: Beilstein:75945 "Beilstein Registry Number" is_a: CHEBI:38254 [Term] id: CHEBI:48398 name: pyropheophorbide a synonym: "(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" RELATED [ChemIDplus:] synonym: "3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" RELATED [IUPAC:] synonym: "C33H34N4O3" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c5CC(=O)c6c(C)c(cc1n2)[nH]c56)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1/f/h39H" RELATED InChI [ChEBI:] xref: Gmelin:1936667 "Gmelin Registry Number" xref: ChemIDplus:24533-72-0 "CAS Registry Number" xref: Beilstein:73087 "Beilstein Registry Number" is_a: CHEBI:38254 [Term] id: CHEBI:48399 name: 13(2)-carboxypyropheophorbide a synonym: "(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid" RELATED [IUPAC:] synonym: "C-13(2)-carboxypyropheophorbide a" RELATED [IntEnz:] synonym: "C34H34N4O5" RELATED FORMULA [ChEBI:] synonym: "CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c5[C@@H](C(O)=O)C(=O)c6c(C)c(cc1n2)[nH]c56)c(C)c3C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1/f/h39,42H" RELATED InChI [ChEBI:] xref: Beilstein:10051785 "Beilstein Registry Number" is_a: CHEBI:38254 [Term] id: CHEBI:47038 name: pentapyrroles is_a: CHEBI:38077 [Term] id: CHEBI:47883 name: cyclic pentapyrroles is_a: CHEBI:47038 is_a: CHEBI:47882 [Term] id: CHEBI:50286 name: sapphyrins is_a: CHEBI:47883 [Term] id: CHEBI:50287 name: substituted sapphyrins synonym: "substituted sapphyrin" RELATED [ChEBI:] is_a: CHEBI:50286 [Term] id: CHEBI:50285 name: sapphyrin PCI-2000 synonym: "3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C44H57N5O2" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=NC(=Cc4[nH]c(c(CC)c4CC)-c5[nH]c(C=C6N=C(C=C1N2)C(CCCO)=C6C)c(CC)c5CC)C(C)=C3CCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-" RELATED InChI [ChEBI:] xref: Beilstein:8822047 "Beilstein Registry Number" is_a: CHEBI:50287 [Term] id: CHEBI:50288 name: sapphyrin PCI-2051 synonym: "[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C74H115N7O16" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=NC(=Cc4[nH]c(c(CC)c4CC)-c5[nH]c(C=C6N=C(C=C1N2)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C6C)c(CC)c5CC)C(C)=C3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-" RELATED InChI [ChEBI:] is_a: CHEBI:50287 relationship: has_functional_parent CHEBI:50285 [Term] id: CHEBI:50289 name: sapphyrin PCI-2050 synonym: "[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C72H111N7O16" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=NC(=Cc4[nH]c(c(C)c4CC)-c5[nH]c(C=C6N=C(C=C1N2)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C6C)c(CC)c5C)C(C)=C3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-" RELATED InChI [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:50290 name: sapphyrin PCI-2052 synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-3,4,8,19,23,24-hexamethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C70H107N7O16" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=NC(=Cc4[nH]c(c(C)c4C)-c5[nH]c(C=C6N=C(C=C1N2)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C6C)c(C)c5C)C(C)=C3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-" RELATED InChI [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:50291 name: sapphyrin PCI-2053 synonym: "[(6Z,11Z,15Z,20Z)-13,14-diethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C66H99N7O16" RELATED FORMULA [ChEBI:] synonym: "CCC1=C(CC)C2=CC3=NC(=Cc4ccc([nH]4)-c5ccc(C=C6N=C(C=C1N2)C(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)=C6C)[nH]5)C(C)=C3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C66H99N7O16/c1-9-53-54(10-2)62-48-64-56(14-12-24-89-66(75)73(21-27-82-39-43-86-35-31-78-7)22-28-83-40-44-87-36-32-79-8)50(4)60(70-64)46-52-16-18-58(68-52)57-17-15-51(67-57)45-59-49(3)55(63(69-59)47-61(53)71-62)13-11-23-88-65(74)72(19-25-80-37-41-84-33-29-76-5)20-26-81-38-42-85-34-30-77-6/h15-18,45-48,67-68,71H,9-14,19-44H2,1-8H3/b51-45-,52-46-,58-57-,59-45-,60-46-,61-47-,62-48-,63-47-,64-48-" RELATED InChI [ChEBI:] is_a: CHEBI:50287 [Term] id: CHEBI:36779 name: sapphyrin synonym: "sapphyrin" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H17N5" RELATED FORMULA [ChEBI:] synonym: "N1C2=CC3=NC(C=C3)=Cc4ccc([nH]4)-c5ccc(C=C6C=CC(C=C1C=C2)=N6)[nH]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25,28-29H/b15-11-,16-12-,17-11-,18-12-,19-13-,20-14-,21-13-,22-14-,24-23-" RELATED InChI [ChEBI:] xref: Beilstein:7662683 "Beilstein Registry Number" is_a: CHEBI:50286 [Term] id: CHEBI:47882 name: cyclic polypyrroles is_a: CHEBI:38077 [Term] id: CHEBI:47884 name: expanded porphyrins is_a: CHEBI:47882 [Term] id: CHEBI:47035 name: A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) synonym: "(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene" EXACT IUPAC_NAME [IUPAC:] synonym: "C82H72N4" RELATED FORMULA [ChEBI:] synonym: "Cc1cc(C)c(c(C)c1)C2=C3NC(C=C3)=C(c4ccccc4)C5=NC(C=C5)=C(c6ccc(cc6)C(=C7NC(C=C7)=C(c8ccccc8)C9=NC(C=C9)=C(c%10ccc2cc%10)c%11c(C)cc(C)cc%11C)c%12c(C)cc(C)cc%12C)c%13c(C)cc(C)cc%13C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+" RELATED InChI [ChEBI:] is_a: CHEBI:47884 [Term] id: CHEBI:50181 name: texaphyrins def: "A class of synthetic expanded porphyrins with a 22 pi-electron aromatic system. They are named after the state of Texas where these compounds were first synthesised." [] synonym: "Texas-size porphyrins" RELATED [ChEBI:] is_a: CHEBI:47884 [Term] id: CHEBI:50179 name: metallotexaphyrins synonym: "metallotexaphyrin" RELATED [Patent:] xref: Patent:EP1576015 "Patent" xref: Patent:US2007287829 "Patent" is_a: CHEBI:50181 [Term] id: CHEBI:50161 name: motexafin gadolinium synonym: "(PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium" RELATED [ChemIDplus:] synonym: "Gd texaphyrin" RELATED [ChemIDplus:] synonym: "Gd-Tex" RELATED [ChemIDplus:] synonym: "MGd" RELATED [ChEBI:] synonym: "Xcytrin" RELATED BRAND_NAME [ChemIDplus:] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium texaphyrin" RELATED [ChemIDplus:] synonym: "C52H72GdN5O14" RELATED FORMULA [ChEBI:] synonym: "CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]567(OC(C)=O)(OC(C)=O)[N](=CC8=[N]5C(=Cc1n26)C(CCCO)=C8C)c9cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc9[N]7=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;/fC48H66N5O10.2C2H3O2.Gd/qm;2*-1;m" RELATED InChI [ChEBI:] xref: Beilstein:10643305 "Beilstein Registry Number" xref: Gmelin:1458776 "Gmelin Registry Number" xref: Gmelin:1760576 "Gmelin Registry Number" xref: ChemIDplus:246252-06-2 "CAS Registry Number" xref: Patent:US2005159401 "Patent" is_a: CHEBI:35730 relationship: is_part_of CHEBI:50162 is_a: CHEBI:50179 [Term] id: CHEBI:35624 name: azaspiro compounds def: "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle." [] synonym: "azaspiro compound" RELATED [ChEBI:] is_a: CHEBI:33599 is_a: CHEBI:38101 [Term] id: CHEBI:7579 name: (6S,7R)-2-azaspiro[5.5]undecan-7-ol synonym: "(6S,7R)-2-azaspiro[5.5]undecan-7-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitramine" RELATED [KEGG COMPOUND:] synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1CCCC[C@@]12CCCNC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:49620-06-6 "CAS Registry Number" xref: Beilstein:5241406 "Beilstein Registry Number" xref: KEGG COMPOUND:C10163 "KEGG COMPOUND" is_a: CHEBI:35624 [Term] id: CHEBI:18282 name: nucleobases alt_id: CHEBI:2995 alt_id: CHEBI:13873 alt_id: CHEBI:25598 is_a: CHEBI:38101 [Term] id: CHEBI:48046 name: salinosporamides def: "Family of cytotoxic secondary metabolites produced by the marine actinomycete Salinispora tropica." [] synonym: "salinosporamide" RELATED [ChEBI:] is_a: CHEBI:38101 [Term] id: CHEBI:48045 name: salinosporamide A synonym: "(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H20ClNO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]23NC(=O)[C@H](CCCl)[C@]2(C)OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1/f/h17H" RELATED InChI [ChEBI:] xref: Beilstein:9349224 "Beilstein Registry Number" is_a: CHEBI:48046 [Term] id: CHEBI:48047 name: salinosporamide B synonym: "(1R,4R,5S)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H21NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCC=C1)[C@H](O)[C@@]23NC(=O)[C@H](CC)[C@]2(C)OC3=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:10184414 "Beilstein Registry Number" is_a: CHEBI:48046 [Term] id: CHEBI:48048 name: salinosporamide C synonym: "(4aR,8aS,9S,9aR)-2-(2-chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H18ClNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(=O)C[C@@]1([H])N3C(=O)C(CCCl)=C(C)[C@]3([H])[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:48046 [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic is_a: CHEBI:24531 is_a: CHEBI:38101 [Term] id: CHEBI:50264 name: thiazide is_a: CHEBI:38106 is_a: CHEBI:38101 [Term] id: CHEBI:50265 name: benzothiadiazines is_a: CHEBI:50264 [Term] id: CHEBI:4495 name: diazoxide synonym: "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/f/h11H" RELATED InChI [ChEBI:] is_a: CHEBI:35674 is_a: CHEBI:38633 is_a: CHEBI:35498 is_a: CHEBI:50265 [Term] id: CHEBI:38104 name: organooxygen heterocyclic compounds synonym: "heterocyclic organooxygen compounds" RELATED [ChEBI:] is_a: CHEBI:24532 is_a: CHEBI:36963 [Term] id: CHEBI:38784 name: oxetanes is_a: CHEBI:38104 [Term] id: CHEBI:25807 name: organooxygen heterocyclic antibiotic is_a: CHEBI:24531 is_a: CHEBI:38104 [Term] id: CHEBI:26179 name: polyether antibiotics is_a: CHEBI:25807 [Term] id: CHEBI:27617 name: Monensin alt_id: CHEBI:6973 alt_id: CHEBI:25376 is_a: CHEBI:26179 [Term] id: CHEBI:48516 name: thermorubin def: "Antibiotic substance produced by Thermoactinomyces antibioticus." [] xref: ChemIDplus:11006-83-0 "CAS Registry Number" xref: Patent:DE1180891 "Patent" xref: Patent:US3300379 "Patent" is_a: CHEBI:25807 [Term] id: CHEBI:50307 name: furonaphthodioxoles synonym: "furonaphthodioxole" RELATED [ChEBI:] is_a: CHEBI:38104 [Term] id: CHEBI:38106 name: organosulfur heterocyclic compounds synonym: "heterocyclic organosulfur compounds" RELATED [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:24532 [Term] id: CHEBI:26961 name: thiophenes is_a: CHEBI:38106 [Term] id: CHEBI:19281 name: 2,2'-bithiophenes is_a: CHEBI:26961 is_a: CHEBI:36820 [Term] id: CHEBI:16013 name: 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12087 alt_id: CHEBI:20523 alt_id: CHEBI:2014 synonym: "1-(2,2'-bithien-5-yl)but-1-yne-3,4-diyl diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [IntEnz:] synonym: "5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C16H14O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1326783 "Beilstein Registry Number" xref: KEGG COMPOUND:C04606 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:17229 name: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:20525 alt_id: CHEBI:2017 alt_id: CHEBI:12089 synonym: "1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol" RELATED [ChEBI:] synonym: "4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [IntEnz:] synonym: "C14H12O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCC(O)C#Cc1ccc(s1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1320331 "Beilstein Registry Number" xref: KEGG COMPOUND:C04711 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:17181 name: 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:12090 alt_id: CHEBI:2018 alt_id: CHEBI:20526 synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate" RELATED [ChemIDplus:] synonym: "5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [IntEnz:] synonym: "5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "C14H12O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OCCC#Cc1ccc(s1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1288732 "Beilstein Registry Number" xref: KEGG COMPOUND:C04485 "KEGG COMPOUND" xref: ChemIDplus:1219-28-9 "CAS Registry Number" is_a: CHEBI:19281 [Term] id: CHEBI:16887 name: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene alt_id: CHEBI:20527 alt_id: CHEBI:2019 alt_id: CHEBI:12091 synonym: "4-(2,2'-bithien-5-yl)but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol" RELATED [ChemIDplus:] synonym: "5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene" RELATED [KEGG COMPOUND:] synonym: "5-(4-hydroxy-but-1-ynyl)-2,2'-bithiophene" RELATED [IntEnz:] synonym: "C12H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCCC#Cc1ccc(s1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1137-87-7 "CAS Registry Number" xref: Beilstein:1285354 "Beilstein Registry Number" xref: KEGG COMPOUND:C04486 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:36821 name: 2,2'-bithiophene synonym: "2,2'-bithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dithiophene" RELATED [NIST Chemistry WebBook:] synonym: "dithienyl" RELATED [NIST Chemistry WebBook:] synonym: "C8H6S2" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:142395 "Gmelin Registry Number" xref: Beilstein:3039 "Beilstein Registry Number" xref: ChemIDplus:492-97-7 "CAS Registry Number" xref: NIST Chemistry WebBook:492-97-7 "CAS Registry Number" is_a: CHEBI:19281 [Term] id: CHEBI:2015 name: 5-(3-buten-1-ynyl)-2,2'-bithiophene synonym: "5-(3-Buten-1-ynyl)-2,2'-bithienyl" RELATED [KEGG COMPOUND:] synonym: "5-(3-Buten-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:] synonym: "5-but-3-en-1-yn-1-yl-2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#Cc1ccc(s1)-c2cccs2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1134-61-8 "CAS Registry Number" xref: KEGG COMPOUND:1134-61-8 "CAS Registry Number" xref: Beilstein:139446 "Beilstein Registry Number" xref: KEGG COMPOUND:C08397 "KEGG COMPOUND" is_a: CHEBI:19281 [Term] id: CHEBI:36796 name: duloxetine synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCCC(Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:116539-58-3 "CAS Registry Number" xref: Beilstein:8842375 "Beilstein Registry Number" is_a: CHEBI:26961 relationship: is_part_of CHEBI:36808 [Term] id: CHEBI:36795 name: (S)-duloxetine synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-duloxetine" EXACT [ChemIDplus:] synonym: "LY 248686" RELATED [ChemIDplus:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@H](Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:116539-59-4 "CAS Registry Number" xref: Beilstein:4297128 "Beilstein Registry Number" is_a: CHEBI:36796 relationship: is_enantiomer_of CHEBI:36797 relationship: is_part_of CHEBI:31526 [Term] id: CHEBI:36797 name: (R)-duloxetine synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine" RELATED [IUPAC:] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H19NOS" RELATED FORMULA [ChEBI:] synonym: "CNCC[C@@H](Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:4297127 "Beilstein Registry Number" is_a: CHEBI:36796 relationship: is_enantiomer_of CHEBI:36795 relationship: is_part_of CHEBI:36806 [Term] id: CHEBI:50219 name: benzocycloheptathiophenes def: "benzocycloheptathiophenes" [] synonym: "benzocycloheptathiophene" RELATED [ChEBI:] is_a: CHEBI:38106 [Term] id: CHEBI:48102 name: organoselenium heterocyclic compounds is_a: CHEBI:25712 is_a: CHEBI:24532 [Term] id: CHEBI:24531 name: heterocyclic antibiotic is_a: CHEBI:22582 is_a: CHEBI:24532 [Term] id: CHEBI:25480 name: naphthohydroquinone antibiotics is_a: CHEBI:24531 is_a: CHEBI:49319 [Term] id: CHEBI:22565 name: ansamycins is_a: CHEBI:25480 [Term] id: CHEBI:26790 name: streptovaricin is_a: CHEBI:22565 [Term] id: CHEBI:35352 name: organonitrogen compounds def: "An organonitrogen compound is formally a compound containing at least one carbon-nitrogen bond." [] synonym: "organonitrogen compound" RELATED [ChEBI:] synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33285 is_a: CHEBI:25556 [Term] id: CHEBI:35353 name: isocyanides def: "The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-))." [] synonym: "isocyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 [Term] id: CHEBI:17966 name: cyclohexyl isocyanide alt_id: CHEBI:41762 alt_id: CHEBI:4016 alt_id: CHEBI:14053 synonym: "isocyanocyclohexane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclohexyl isocyanide" EXACT [KEGG COMPOUND:] synonym: "cyclohexyl isocyanide" EXACT [IntEnz:] synonym: "C7H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#[N+]C1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:931-53-3 "CAS Registry Number" xref: KEGG COMPOUND:C11520 "KEGG COMPOUND" is_a: CHEBI:35353 [Term] id: CHEBI:29367 name: phenyl isocyanide synonym: "C6H5-NC" RELATED [IUPAC:] synonym: "phenyl isocyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5N" RELATED FORMULA [ChEBI:] synonym: "[C-]#[N+]c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:931-54-4 "CAS Registry Number" is_a: CHEBI:35353 [Term] id: CHEBI:44177 name: isocyanomethane alt_id: CHEBI:30974 alt_id: CHEBI:44173 synonym: "CH3-NC" RELATED [IUPAC:] synonym: "CNMe" RELATED [IUPAC:] synonym: "MeNC" RELATED [IUPAC:] synonym: "isocyanomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl isocyanide" RELATED [IUPAC:] synonym: "methyl isonitrile" RELATED [NIST Chemistry WebBook:] synonym: "methylisonitrile" RELATED [ChemIDplus:] synonym: "METHYL ISOCYANIDE" RELATED [MSDchem:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "C[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N/c1-3-2/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:1848353 "Beilstein Registry Number" xref: ChemIDplus:593-75-9 "CAS Registry Number" xref: NIST Chemistry WebBook:593-75-9 "CAS Registry Number" xref: Gmelin:850 "Gmelin Registry Number" xref: MSDchem:MNC "MSDchem" is_a: CHEBI:35353 [Term] id: CHEBI:23424 name: cyanides def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] synonym: "cyanides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 relationship: has_parent_hydride CHEBI:18407 [Term] id: CHEBI:18379 name: nitriles alt_id: CHEBI:13212 alt_id: CHEBI:25547 alt_id: CHEBI:13426 alt_id: CHEBI:13660 alt_id: CHEBI:7584 def: "Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrile" RELATED [IntEnz:] synonym: "Nitrile" RELATED [KEGG COMPOUND:] synonym: "R-CN" RELATED [KEGG COMPOUND:] synonym: "CNR" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00726 "KEGG COMPOUND" is_a: CHEBI:23424 [Term] id: CHEBI:39269 name: fatty nitriles alt_id: CHEBI:35750 alt_id: CHEBI:22337 is_a: CHEBI:18379 [Term] id: CHEBI:38472 name: acetonitrile alt_id: CHEBI:22185 alt_id: CHEBI:30972 alt_id: CHEBI:41432 synonym: "CH3-C#N" RELATED [IUPAC:] synonym: "MeCN" RELATED [IUPAC:] synonym: "NCMe" RELATED [ChEBI:] synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanomethane" RELATED [NIST Chemistry WebBook:] synonym: "ethanenitrile" RELATED [NIST Chemistry WebBook:] synonym: "methyl cyanide" RELATED [IUPAC:] synonym: "ACETONITRILE" EXACT [MSDchem:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] synonym: "CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3N/c1-2-3/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:741857 "Beilstein Registry Number" xref: ChemIDplus:75-05-8 "CAS Registry Number" xref: NIST Chemistry WebBook:75-05-8 "CAS Registry Number" xref: Gmelin:895 "Gmelin Registry Number" xref: MSDchem:CCN "MSDchem" is_a: CHEBI:18379 [Term] id: CHEBI:47841 name: acetonitrile oxide synonym: "(ethylidyneazaniumyl)oxidanide" RELATED [IUPAC:] synonym: "CH3-C#NO" RELATED [ChEBI:] synonym: "CH3CNO" RELATED [NIST Chemistry WebBook:] synonym: "acetonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylidyneazane oxide" RELATED [ChEBI:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "CC#N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NO/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:605329 "Beilstein Registry Number" xref: NIST Chemistry WebBook:7063-95-8 "CAS Registry Number" is_a: CHEBI:47838 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:47842 name: acetonitrile sulfide synonym: "(ethylidyneazaniumyl)sulfanide" RELATED [IUPAC:] synonym: "CH3-C#NS" RELATED [ChEBI:] synonym: "acetonitrile sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylidyneazane sulfide" RELATED [ChEBI:] synonym: "C2H3NS" RELATED FORMULA [ChEBI:] synonym: "CC#N=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NS/c1-2-3-4/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:4949553 "Beilstein Registry Number" is_a: CHEBI:47839 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:27982 name: (2-methylphenyl)acetonitrile alt_id: CHEBI:27025 alt_id: CHEBI:9628 synonym: "(2-methylphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-methylbenzyl cyanide" RELATED [NIST Chemistry WebBook:] synonym: "o-methylphenylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "2-Methylbezeneacetonitrile" RELATED [KEGG COMPOUND:] synonym: "Tolylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "o-Methylbenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "o-Tolylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccccc1CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:22364-68-7 "CAS Registry Number" xref: NIST Chemistry WebBook:22364-68-7 "CAS Registry Number" xref: Beilstein:907182 "Beilstein Registry Number" xref: KEGG COMPOUND:22364-68-7 "CAS Registry Number" xref: KEGG COMPOUND:C02596 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:27382 name: 2-thienylacetonitrile alt_id: CHEBI:26950 alt_id: CHEBI:9541 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:25979 name: phenylacetonitrile synonym: "(cyanomethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "2-phenylacetonitrile" RELATED [UM-BBD:] synonym: "alpha-cyanotoluene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-tolunitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "benzyl cyanide" RELATED [ChemIDplus:] synonym: "benzyl nitrile" RELATED [NIST Chemistry WebBook:] synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H7N" RELATED FORMULA [ChEBI:] synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:140-29-4 "CAS Registry Number" xref: NIST Chemistry WebBook:140-29-4 "CAS Registry Number" xref: Beilstein:385941 "Beilstein Registry Number" xref: Gmelin:68893 "Gmelin Registry Number" xref: UM-BBD:c0647 "UM-BBD compID" relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:17346 name: 4-chlorophenylacetonitrile alt_id: CHEBI:20344 alt_id: CHEBI:1810 alt_id: CHEBI:11977 synonym: "(4-chlorophenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-chlorophenyl)acetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-chlorobenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "p-chlorobenzyl cyanide" RELATED [NIST Chemistry WebBook:] synonym: "4-Chlorobenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "4-Chlorophenylacetonitrile" EXACT [KEGG COMPOUND:] synonym: "4-chlorophenylacetonitrile" EXACT [IntEnz:] synonym: "C8H6ClN" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1=CC=C(CC#N)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2" RELATED InChI [ChEBI:] xref: Gmelin:1125640 "Gmelin Registry Number" xref: ChemIDplus:140-53-4 "CAS Registry Number" xref: NIST Chemistry WebBook:140-53-4 "CAS Registry Number" xref: ChemIDplus:971171 "Beilstein Registry Number" xref: KEGG COMPOUND:140-53-4 "CAS Registry Number" xref: KEGG COMPOUND:C03679 "KEGG COMPOUND" is_a: CHEBI:36683 relationship: has_functional_parent CHEBI:38472 [Term] id: CHEBI:28217 name: acrylonitrile alt_id: CHEBI:22217 alt_id: CHEBI:2442 synonym: "2-propenenitrile" RELATED [NIST Chemistry WebBook:] synonym: "Acrylnitril" RELATED [ChemIDplus:] synonym: "Acrylsaeurenitril" RELATED [ChEBI:] synonym: "cyanure de vinyle" RELATED [ChemIDplus:] synonym: "nitrile acrylique" RELATED [ChemIDplus:] synonym: "Acrylonitrile" EXACT [KEGG COMPOUND:] synonym: "Propenenitrile" RELATED [KEGG COMPOUND:] synonym: "Vinyl cyanide" RELATED [KEGG COMPOUND:] synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3N/c1-2-3-4/h2H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:107-13-1 "CAS Registry Number" xref: NIST Chemistry WebBook:107-13-1 "CAS Registry Number" xref: Beilstein:605310 "Beilstein Registry Number" xref: UM-BBD:c0148 "UM-BBD compID" xref: KEGG COMPOUND:107-13-1 "CAS Registry Number" xref: KEGG COMPOUND:C01998 "KEGG COMPOUND" is_a: CHEBI:18379 [Term] id: CHEBI:48085 name: allylidyne group synonym: "CH2=CH-C#" RELATED [IUPAC:] synonym: "allylidyne" RELATED [IUPAC:] synonym: "prop-2-en-1-ylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28217 [Term] id: CHEBI:24730 name: hydroxynitriles is_a: CHEBI:18379 [Term] id: CHEBI:19642 name: 2-hydroxyisobutyronitrile is_a: CHEBI:24730 [Term] id: CHEBI:16667 name: (4-hydroxyphenyl)acetonitrile alt_id: CHEBI:12015 alt_id: CHEBI:1875 alt_id: CHEBI:20420 synonym: "(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "4-Hydroxybenzylcyanide" RELATED [ChemIDplus:] synonym: "4-hydroxyphenylacetic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "4-hydroxyphenylacetonitrile" RELATED [IntEnz:] synonym: "4-Hydroxybenzyl cyanide" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxyphenylacetonitrile" RELATED [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(CC#N)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:14191-95-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14191-95-8 "CAS Registry Number" xref: ChemIDplus:1934470 "Beilstein Registry Number" xref: KEGG COMPOUND:14191-95-8 "CAS Registry Number" xref: KEGG COMPOUND:C03766 "KEGG COMPOUND" is_a: CHEBI:24730 [Term] id: CHEBI:22455 name: alpha-hydroxynitriles is_a: CHEBI:24730 [Term] id: CHEBI:23437 name: cyanohydrins is_a: CHEBI:22455 [Term] id: CHEBI:28740 name: 3,4-Dihydroxymandelonitrile alt_id: CHEBI:19886 alt_id: CHEBI:1384 is_a: CHEBI:23437 [Term] id: CHEBI:20411 name: 4-hydroxymandelonitriles is_a: CHEBI:23437 [Term] id: CHEBI:16660 name: (S)-4-hydroxymandelonitrile alt_id: CHEBI:11053 alt_id: CHEBI:18759 alt_id: CHEBI:406 alt_id: CHEBI:41985 synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha,4-Dihydroxybenzeneacetonitrile" RELATED [ChemIDplus:] synonym: "(S)-4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C#N)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13093-65-7 "CAS Registry Number" xref: KEGG COMPOUND:C03742 "KEGG COMPOUND" is_a: CHEBI:20411 [Term] id: CHEBI:15348 name: 2-hydroxy-2-methylpropanenitrile alt_id: CHEBI:13709 alt_id: CHEBI:2399 alt_id: CHEBI:11581 alt_id: CHEBI:11597 alt_id: CHEBI:41622 alt_id: CHEBI:22184 synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "2-Methyllactonitrile" RELATED [KEGG COMPOUND:] synonym: "Acetone cyanhydrin" RELATED [KEGG COMPOUND:] synonym: "Acetone cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "alpha-Hydroxyisobutyronitrile" RELATED [KEGG COMPOUND:] synonym: "acetone-cyanohydrin" RELATED [ChEBI:] synonym: "C4H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(O)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:75-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C02659 "KEGG COMPOUND" is_a: CHEBI:23437 [Term] id: CHEBI:16910 name: mandelonitrile alt_id: CHEBI:25151 alt_id: CHEBI:6680 alt_id: CHEBI:14573 synonym: "alpha-hydroxybenzeneacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "mandelic acid nitrile" RELATED [NIST Chemistry WebBook:] synonym: "phenylglycolonitrile" RELATED [ChemIDplus:] synonym: "Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "mandelonitrile" EXACT [IntEnz:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H" RELATED InChI [ChEBI:] xref: Gmelin:1684586 "Gmelin Registry Number" xref: ChemIDplus:2207122 "Beilstein Registry Number" xref: ChemIDplus:532-28-5 "CAS Registry Number" xref: NIST Chemistry WebBook:532-28-5 "CAS Registry Number" xref: KEGG COMPOUND:532-28-5 "CAS Registry Number" xref: KEGG COMPOUND:C00561 "KEGG COMPOUND" is_a: CHEBI:23437 [Term] id: CHEBI:18450 name: (R)-mandelonitrile synonym: "(+)-mandelonitrile" RELATED [ChEBI:] synonym: "(2R)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-mandelonitrile" RELATED [ChEBI:] synonym: "d-mandelonitrile" RELATED [ChEBI:] synonym: "C8H7NO" RELATED FORMULA [ChEBI:] synonym: "O[C@@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2613369 "Beilstein Registry Number" xref: Beilstein:3588636 "Beilstein Registry Number" xref: Beilstein:3588637 "Beilstein Registry Number" is_a: CHEBI:16910 relationship: is_enantiomer_of CHEBI:36941 [Term] id: CHEBI:36941 name: (S)-mandelonitrile alt_id: CHEBI:18491 alt_id: CHEBI:44103 alt_id: CHEBI:425 synonym: "(2S)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-mandelonitrile" RELATED [ChEBI:] synonym: "(S)-(-)-mandelonitrile" RELATED [ChEBI:] synonym: "l-mandelonitrile" RELATED [ChEBI:] synonym: "(S)-MANDELIC ACID NITRILE" RELATED [MSDchem:] synonym: "(S)-Benzaldehyde cyanohydrin" RELATED [KEGG COMPOUND:] synonym: "(S)-Mandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H](C#N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3588634 "Beilstein Registry Number" xref: Beilstein:3588635 "Beilstein Registry Number" xref: MSDchem:MNN "MSDchem" xref: KEGG COMPOUND:C02615 "KEGG COMPOUND" is_a: CHEBI:16910 relationship: is_enantiomer_of CHEBI:18450 [Term] id: CHEBI:28638 name: Isobutyronitrile alt_id: CHEBI:24882 alt_id: CHEBI:5991 is_a: CHEBI:18379 [Term] id: CHEBI:26307 name: propionitriles is_a: CHEBI:18379 [Term] id: CHEBI:27415 name: (+/-)-2-(4'-Isobutylphenyl)propionitrile alt_id: CHEBI:66 alt_id: CHEBI:18461 is_a: CHEBI:26307 [Term] id: CHEBI:22525 name: aminopropionitriles is_a: CHEBI:26307 [Term] id: CHEBI:27959 name: alpha-Aminopropiononitrile alt_id: CHEBI:22444 alt_id: CHEBI:10212 is_a: CHEBI:22525 [Term] id: CHEBI:27413 name: beta-Aminopropionitrile alt_id: CHEBI:10351 alt_id: CHEBI:22831 is_a: CHEBI:22525 [Term] id: CHEBI:28092 name: gamma-Glutamyl-beta-aminopropiononitrile alt_id: CHEBI:24192 alt_id: CHEBI:10564 is_a: CHEBI:22525 [Term] id: CHEBI:36572 name: cyanide salts synonym: "cyanide salt" RELATED [ChEBI:] is_a: CHEBI:23424 [Term] id: CHEBI:33192 name: sodium cyanide synonym: "NaCN" RELATED [IUPAC:] synonym: "Natriumcyanid" RELATED [ChEBI:] synonym: "Natriumzyanid" RELATED [ChEBI:] synonym: "cyanide of sodium" RELATED [NIST Chemistry WebBook:] synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CNNa" RELATED FORMULA [ChEBI:] synonym: "[Na]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CN.Na/c1-2;" RELATED InChI [ChEBI:] xref: Gmelin:1041163 "Gmelin Registry Number" xref: ChemIDplus:143-33-9 "CAS Registry Number" xref: NIST Chemistry WebBook:143-33-9 "CAS Registry Number" xref: ChemIDplus:3587243 "Beilstein Registry Number" is_a: CHEBI:36572 [Term] id: CHEBI:33191 name: potassium cyanide synonym: "KCN" RELATED [IUPAC:] synonym: "Kaliumcyanid" RELATED [ChEBI:] synonym: "Kaliumzyanid" RELATED [ChEBI:] synonym: "Zyankali" RELATED [ChEBI:] synonym: "cyanide of potassium" RELATED [NIST Chemistry WebBook:] synonym: "potassium cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CKN" RELATED FORMULA [ChEBI:] synonym: "[K]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CN.K/c1-2;" RELATED InChI [ChEBI:] xref: ChemIDplus:151-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:151-50-8 "CAS Registry Number" xref: Beilstein:3593645 "Beilstein Registry Number" xref: ChemIDplus:4652394 "Beilstein Registry Number" xref: Gmelin:647425 "Gmelin Registry Number" is_a: CHEBI:36572 [Term] id: CHEBI:35359 name: carboxamidines def: "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom." [] synonym: "Amidines" RELATED [KEGG COMPOUND:] synonym: "carboxamidines" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06060 "KEGG COMPOUND" is_a: CHEBI:35352 is_a: CHEBI:2634 [Term] id: CHEBI:45081 name: pentamidine alt_id: CHEBI:7976 alt_id: CHEBI:45077 synonym: "1,5-bis(4-amidinophenoxy)pentane" RELATED [ChEBI:] synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" RELATED [ChemIDplus:] synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus:] synonym: "Pentamidine" EXACT [KEGG COMPOUND:] synonym: "C19H24N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2" RELATED InChI [ChEBI:] xref: ChemIDplus:100-33-4 "CAS Registry Number" xref: KEGG COMPOUND:100-33-4 "CAS Registry Number" xref: ChemIDplus:3159790 "Beilstein Registry Number" xref: KEGG COMPOUND:C07420 "KEGG COMPOUND" xref: MSDchem:PNT "MSDchem" is_a: CHEBI:35359 [Term] id: CHEBI:35363 name: carbohydrazides synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35362 is_a: CHEBI:35352 [Term] id: CHEBI:6030 name: isoniazid synonym: "Isoniazid" EXACT [KEGG COMPOUND:] synonym: "isonicotinic acid hydrazide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinohydrazide" RELATED [NIST Chemistry WebBook:] synonym: "isonicotinoylhydrazide" RELATED [IUPAC:] synonym: "pyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNC(=O)c1ccncc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:119374 "Beilstein Registry Number" xref: ChemIDplus:54-85-3 "CAS Registry Number" xref: KEGG COMPOUND:54-85-3 "CAS Registry Number" xref: NIST Chemistry WebBook:54-85-3 "CAS Registry Number" xref: Gmelin:82804 "Gmelin Registry Number" xref: KEGG COMPOUND:C07054 "KEGG COMPOUND" is_a: CHEBI:35363 [Term] id: CHEBI:7207 name: N'-acetylisoniazid synonym: "(N)1-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "1-Acetyl-2-isonicotinoylhydrazine" RELATED [ChemIDplus:] synonym: "N'-acetylpyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetyl isoniazid" RELATED [ChemIDplus:] synonym: "Acetylisoniazid" RELATED [ChEBI:] synonym: "N-Acetylisoniazid" RELATED [KEGG COMPOUND:] synonym: "N-Acetylisonicotinylhydrazide" RELATED [ChemIDplus:] synonym: "C8H9N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NNC(=O)C1=CC=NC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1078-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C07585 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:6030 [Term] id: CHEBI:2422 name: acetohydrazide synonym: "Acethydrazide" RELATED [ChemIDplus:] synonym: "Acetic acid hydrazide" RELATED [ChemIDplus:] synonym: "Acetylhydrazine" RELATED [KEGG COMPOUND:] synonym: "Monoacetyl hydrazine" RELATED [ChemIDplus:] synonym: "Monoacetylhydrazine" RELATED [ChemIDplus:] synonym: "acetohydrazide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:1068-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C07447 "KEGG COMPOUND" is_a: CHEBI:35363 relationship: is_tautomer_of CHEBI:48978 [Term] id: CHEBI:37924 name: atazanavir is_a: CHEBI:36044 is_a: CHEBI:35363 [Term] id: CHEBI:31243 name: atazanavir sulfate relationship: has_functional_parent CHEBI:37924 is_a: CHEBI:38019 [Term] id: CHEBI:38455 name: bisacylhydrazine insecticide synonym: "bisacylhydrazine insecticides" RELATED [ChEBI:] synonym: "diacylhydrazine insecticides" RELATED [ChEBI:] is_a: CHEBI:35363 is_a: CHEBI:38456 [Term] id: CHEBI:37598 name: nitrogen mustards def: "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-C2H2-C2H2)2NR." [] synonym: "nitrogen mustards" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 [Term] id: CHEBI:28830 name: chlorambucil alt_id: CHEBI:3601 alt_id: CHEBI:48770 alt_id: CHEBI:25817 synonym: "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid" RELATED [NIST Chemistry WebBook:] synonym: "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid" RELATED [NIST Chemistry WebBook:] synonym: "Ambochlorin" RELATED [NIST Chemistry WebBook:] synonym: "Chlorambucil" EXACT [KEGG DRUG:] synonym: "Leukeran" RELATED [NIST Chemistry WebBook:] synonym: "chloraminophen" RELATED [ChemIDplus:] synonym: "phenylbutyric acid nitrogen mustard" RELATED [ChemIDplus:] synonym: "CHLORAMBUCIL" EXACT [MSDchem:] synonym: "C14H19Cl2NO2" RELATED FORMULA [KEGG DRUG:] synonym: "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H" RELATED InChI [ChEBI:] xref: ChemIDplus:305-03-3 "CAS Registry Number" xref: NIST Chemistry WebBook:305-03-3 "CAS Registry Number" xref: Beilstein:999011 "Beilstein Registry Number" xref: KEGG DRUG:D00266 "KEGG DRUG" xref: MSDchem:CBL "MSDchem" is_a: CHEBI:22333 is_a: CHEBI:37598 is_a: CHEBI:36683 [Term] id: CHEBI:8163 name: phosphoramide mustard synonym: "N,N-bis(2-chloroethyl)phosphorodiamidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Friedman acid" RELATED [ChemIDplus:] synonym: "Phosphoramide mustard" EXACT [KEGG COMPOUND:] synonym: "phosphamide mustard" RELATED [ChemIDplus:] synonym: "phosphorodiamidic mustard" RELATED [ChemIDplus:] synonym: "C4H11Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NP(O)(=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/f/h9H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:10159-53-2 "CAS Registry Number" xref: KEGG COMPOUND:10159-53-2 "CAS Registry Number" xref: KEGG COMPOUND:C07647 "KEGG COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:35467 [Term] id: CHEBI:28925 name: mechlorethamine alt_id: CHEBI:25557 alt_id: CHEBI:6708 synonym: "2,2'-dichloro-N-methyldiethylamine" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methyl-bis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "N-methyl-bis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "beta,beta'-dichlorodiethyl-N-methylamine" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "bis(beta-chloroethyl)methylamine" RELATED [NIST Chemistry WebBook:] synonym: "chlormethine" RELATED [ChemIDplus:] synonym: "methylbis(2-chloroethyl)amine" RELATED [ChemIDplus:] synonym: "methylbis(beta-chloroethyl)amine" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen mustard" RELATED [ChemIDplus:] synonym: "Mechlorethamine" EXACT [KEGG COMPOUND:] synonym: "C5H11Cl2N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:51-75-2 "CAS Registry Number" xref: NIST Chemistry WebBook:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:51-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C07115 "KEGG COMPOUND" is_a: CHEBI:37598 is_a: CHEBI:36683 is_a: CHEBI:22333 [Term] id: CHEBI:34193 name: 2-(\{4-[bis(2-chloroethyl)amino]-2-methylphenyl\}diazenyl)benzoic acid synonym: "2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene" RELATED [KEGG COMPOUND:] synonym: "2'-carboxy-2-methylphenylazo nitrogen mustard" RELATED [ChemIDplus:] synonym: "2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid" RELATED [ChemIDplus:] synonym: "2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid" RELATED [ChemIDplus:] synonym: "4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene" RELATED [ChemIDplus:] synonym: "Azo-mustard" RELATED [KEGG COMPOUND:] synonym: "CB 1414" RELATED [KEGG COMPOUND:] synonym: "C18H19Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(ccc1\\N=N\\c2ccccc2C(O)=O)N(CCCl)CCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+/f/h24H" RELATED InChI [ChEBI:] xref: ChemIDplus:4213-40-5 "CAS Registry Number" xref: KEGG COMPOUND:4213-40-5 "CAS Registry Number" xref: KEGG COMPOUND:C14626 "KEGG COMPOUND" is_a: CHEBI:37598 [Term] id: CHEBI:4027 name: cyclophosphamide synonym: "(+-)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "(RS)-Cyclophosphamide" RELATED [ChemIDplus:] synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide" RELATED [IUPAC:] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" RELATED [ChemIDplus:] synonym: "Cyclophosphamide anhydrous" RELATED [KEGG COMPOUND:] synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClCCN(CCCl)P1(=O)NCCCO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" RELATED InChI [ChEBI:] xref: Beilstein:11744 "Beilstein Registry Number" xref: ChemIDplus:50-18-0 "CAS Registry Number" xref: KEGG COMPOUND:50-18-0 "CAS Registry Number" xref: NIST Chemistry WebBook:50-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C07888 "KEGG COMPOUND" is_a: CHEBI:35467 is_a: CHEBI:37598 [Term] id: CHEBI:37599 name: bis(2-chloroethyl)amine synonym: "2,2'-dichlorodiethylamine" RELATED [ChemIDplus:] synonym: "2-chloro-N-(2-chloroethyl)ethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "NH-Lost" RELATED [ChemIDplus:] synonym: "bis(2-chloroethyl)amine" EXACT [IUPAC:] synonym: "bis(chloroethyl)amine" RELATED [ChemIDplus:] synonym: "nornitrogen mustard" RELATED [ChemIDplus:] synonym: "C4H9Cl2N" RELATED FORMULA [ChEBI:] synonym: "ClCCNCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:334-22-5 "CAS Registry Number" xref: Gmelin:464204 "Gmelin Registry Number" xref: Beilstein:605316 "Beilstein Registry Number" is_a: CHEBI:37598 [Term] id: CHEBI:23420 name: cyanates def: "Salts and esters of cyanic acid, HOC#N." [] synonym: "cyanates" EXACT IUPAC_NAME [IUPAC:] relationship: has_functional_parent CHEBI:28024 is_a: CHEBI:35352 [Term] id: CHEBI:36831 name: cyanate salts synonym: "Cyanatsalz" RELATED [ChEBI:] synonym: "Cyanatsalze" RELATED [ChEBI:] synonym: "cyanate salt" RELATED [ChEBI:] is_a: CHEBI:23420 [Term] id: CHEBI:38904 name: potassium cyanate synonym: "KOCN" RELATED [IUPAC:] synonym: "Kaliumcyanat" RELATED [ChemIDplus:] synonym: "Kaliumzyanat" RELATED [ChEBI:] synonym: "cyanic acid, potassium salt" RELATED [ChemIDplus:] synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "CKNO" RELATED FORMULA [ChEBI:] synonym: "[K]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO.K/c2-1-3;/h3H;/q;+1/p-1/fCNO.K/h3h;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:21361 "Gmelin Registry Number" xref: Beilstein:3560091 "Beilstein Registry Number" xref: ChemIDplus:590-28-3 "CAS Registry Number" xref: NIST Chemistry WebBook:590-28-3 "CAS Registry Number" xref: Gmelin:971593 "Gmelin Registry Number" is_a: CHEBI:36831 is_a: CHEBI:24527 [Term] id: CHEBI:38906 name: sodium cyanate synonym: "NaOCN" RELATED [IUPAC:] synonym: "Natriumcyanat" RELATED [ChEBI:] synonym: "Natriumzyanat" RELATED [ChEBI:] synonym: "cyanic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNNaO" RELATED FORMULA [ChEBI:] synonym: "[Na]OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1/fCNO.Na/h3h;/q-1;m" RELATED InChI [ChEBI:] xref: Beilstein:3655041 "Beilstein Registry Number" xref: ChemIDplus:917-61-3 "CAS Registry Number" xref: NIST Chemistry WebBook:917-61-3 "CAS Registry Number" is_a: CHEBI:36831 [Term] id: CHEBI:36832 name: cyanate esters def: "Esters of cyanic acid, HOC#N." [] synonym: "cyanate ester" RELATED [ChEBI:] is_a: CHEBI:23420 [Term] id: CHEBI:38903 name: phenyl cyanate synonym: "PhOCN" RELATED [ChEBI:] synonym: "Phenylcyanat" RELATED [ChEBI:] synonym: "cyanic acid, phenyl ester" RELATED [NIST Chemistry WebBook:] synonym: "phenyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H5NO" RELATED FORMULA [ChEBI:] synonym: "N#COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1122-85-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1122-85-6 "CAS Registry Number" xref: Beilstein:507925 "Beilstein Registry Number" xref: Gmelin:602121 "Gmelin Registry Number" is_a: CHEBI:36832 [Term] id: CHEBI:38907 name: methyl cyanate synonym: "MeOCN" RELATED [IUPAC:] synonym: "Methylcyanat" RELATED [ChEBI:] synonym: "methyl cyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylcyanate" RELATED [NIST Chemistry WebBook:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] synonym: "COC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NO/c1-4-2-3/h1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1768-34-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1768-34-9 "CAS Registry Number" xref: Beilstein:1900736 "Beilstein Registry Number" xref: Gmelin:2431261 "Gmelin Registry Number" is_a: CHEBI:36832 [Term] id: CHEBI:39365 name: organonitrogen pesticide is_a: CHEBI:25944 is_a: CHEBI:35352 [Term] id: CHEBI:38821 name: quinoxaline pesticide is_a: CHEBI:39365 [Term] id: CHEBI:38820 name: quinoxaline acaricide is_a: CHEBI:38821 is_a: CHEBI:39366 [Term] id: CHEBI:38819 name: quinoxaline fungicide is_a: CHEBI:38821 [Term] id: CHEBI:39364 name: dinitrophenol pesticide is_a: CHEBI:39365 [Term] id: CHEBI:39363 name: dinitrophenol acaricide is_a: CHEBI:39364 is_a: CHEBI:39366 [Term] id: CHEBI:39366 name: organonitrogen acaricide is_a: CHEBI:22153 is_a: CHEBI:39365 [Term] id: CHEBI:46984 name: benzimidazolamine pesticide synonym: "aminobenzimidazole pesticide" RELATED [ChEBI:] synonym: "benzimidazolamine pesticides" RELATED [ChEBI:] is_a: CHEBI:39365 [Term] id: CHEBI:46686 name: azaalkanes is_a: CHEBI:35352 [Term] id: CHEBI:46687 name: diazaalkanes synonym: "diazaalkane" RELATED [ChEBI:] is_a: CHEBI:46686 [Term] id: CHEBI:35411 name: alkane-alpha,omega-diamines alt_id: CHEBI:10204 alt_id: CHEBI:13808 alt_id: CHEBI:22316 alt_id: CHEBI:2577 alt_id: CHEBI:13775 synonym: "alpha,omega-Diamine" RELATED [KEGG COMPOUND:] synonym: "an alkane-alpha,omega-diamine" RELATED [IntEnz:] synonym: "Alkane-alpha,omega-diamine" RELATED [KEGG COMPOUND:] synonym: "an alpha,omega-diamine" RELATED [IntEnz:] synonym: "H4N2(CH2)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02896 "KEGG COMPOUND" xref: KEGG COMPOUND:C03687 "KEGG COMPOUND" is_a: CHEBI:35410 is_a: CHEBI:46687 [Term] id: CHEBI:17148 name: putrescine alt_id: CHEBI:8650 alt_id: CHEBI:14972 alt_id: CHEBI:45092 alt_id: CHEBI:26405 synonym: "1,4-butylenediamine" RELATED [ChemIDplus:] synonym: "1,4-tetramethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "H2N(CH2)4NH2" RELATED [NIST Chemistry WebBook:] synonym: "Putreszin" RELATED [ChEBI:] synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "butylenediamine" RELATED [ChemIDplus:] synonym: "1,4-Butanediamine" RELATED [KEGG COMPOUND:] synonym: "Putrescine" EXACT [KEGG COMPOUND:] synonym: "Tetramethylenediamine" RELATED [KEGG COMPOUND:] synonym: "1,4-DIAMINOBUTANE" RELATED [MSDchem:] synonym: "C4H12N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:110-60-1 "CAS Registry Number" xref: Gmelin:1715 "Gmelin Registry Number" xref: Beilstein:605282 "Beilstein Registry Number" xref: KEGG COMPOUND:110-60-1 "CAS Registry Number" xref: KEGG COMPOUND:C00134 "KEGG COMPOUND" xref: MSDchem:PUT "MSDchem" xref: ChemIDplus:110-60-1 "CAS Registry Number" is_a: CHEBI:35411 [Term] id: CHEBI:48006 name: gamma-glutamylputrescine relationship: has_functional_parent CHEBI:17148 [Term] id: CHEBI:48005 name: gamma-L-glutamylputrescine synonym: "N-(4-aminobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:] synonym: "gamma-L-Glutamylputrescine" EXACT [KEGG COMPOUND:] synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:] synonym: "NCCCCNC(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1/f/h12,14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15699 "KEGG COMPOUND" is_a: CHEBI:48006 [Term] id: CHEBI:26406 name: substituted putrescines relationship: has_functional_parent CHEBI:17148 [Term] id: CHEBI:17768 name: N-acetylputrescine alt_id: CHEBI:7222 alt_id: CHEBI:21629 alt_id: CHEBI:12473 synonym: "N-(4-aminobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetylputrescine" EXACT [KEGG COMPOUND:] synonym: "N-acetylputrescine" EXACT [IntEnz:] synonym: "C6H14N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:18233-70-0 "CAS Registry Number" xref: KEGG COMPOUND:C02714 "KEGG COMPOUND" is_a: CHEBI:35414 is_a: CHEBI:26406 [Term] id: CHEBI:17417 name: N-caffeoylputrescine alt_id: CHEBI:21684 alt_id: CHEBI:7254 alt_id: CHEBI:12494 synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide" RELATED [ChEBI:] synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Caffeoylputrescine" EXACT [KEGG COMPOUND:] synonym: "N-caffeoylputrescine" EXACT [IntEnz:] synonym: "C13H18N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+/f/h15H" RELATED InChI [ChEBI:] is_a: CHEBI:26406 [Term] id: CHEBI:17902 name: N-carbamoylputrescine alt_id: CHEBI:12594 alt_id: CHEBI:21691 alt_id: CHEBI:7258 alt_id: CHEBI:12497 synonym: "1-(4-aminobutyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-carbamoylputrescine" EXACT [IntEnz:] synonym: "N-carbamoylputrescine" EXACT [ChEBI:] synonym: "N-Carbamoylputrescine" EXACT [KEGG COMPOUND:] synonym: "C5H13N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/f/h8H,7H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:6851-51-0 "CAS Registry Number" xref: KEGG COMPOUND:C00436 "KEGG COMPOUND" is_a: CHEBI:26406 [Term] id: CHEBI:17166 name: N-methylputrescine alt_id: CHEBI:7323 alt_id: CHEBI:21771 alt_id: CHEBI:12610 synonym: "N-methylbutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Methylputrescine" EXACT [KEGG COMPOUND:] synonym: "N-methylputrescine" EXACT [IntEnz:] synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02723 "KEGG COMPOUND" is_a: CHEBI:26406 [Term] id: CHEBI:18127 name: cadaverine alt_id: CHEBI:44370 alt_id: CHEBI:13928 alt_id: CHEBI:3288 alt_id: CHEBI:22974 synonym: "1,5-pentamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "pentane-1,5-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "PENTANE-1,5-DIAMINE" RELATED [MSDchem:] synonym: "cadaverine" EXACT [IntEnz:] synonym: "1,5-Diaminopentane" RELATED [KEGG COMPOUND:] synonym: "1,5-Pentanediamine" RELATED [KEGG COMPOUND:] synonym: "Cadaverine" EXACT [KEGG COMPOUND:] synonym: "Pentamethylenediamine" RELATED [KEGG COMPOUND:] synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1697256 "Beilstein Registry Number" xref: ChemIDplus:462-94-2 "CAS Registry Number" xref: NIST Chemistry WebBook:462-94-2 "CAS Registry Number" xref: MSDchem:N2P "MSDchem" xref: KEGG COMPOUND:462-94-2 "CAS Registry Number" xref: KEGG COMPOUND:C01672 "KEGG COMPOUND" xref: Gmelin:2310 "Gmelin Registry Number" is_a: CHEBI:35411 [Term] id: CHEBI:15725 name: trimethylenediamine alt_id: CHEBI:14901 alt_id: CHEBI:39528 alt_id: CHEBI:11166 alt_id: CHEBI:519 alt_id: CHEBI:26285 synonym: "propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "tn" RELATED [IUPAC:] synonym: "propane-1,3-diamine" RELATED [IntEnz:] synonym: "1,3-DIAMINOPROPANE" RELATED [MSDchem:] synonym: "1,3-Diaminopropane" RELATED [KEGG COMPOUND:] synonym: "1,3-Propanediamine" RELATED [KEGG COMPOUND:] synonym: "Propane-1,3-diamine" RELATED [KEGG COMPOUND:] synonym: "Trimethylenediamine" EXACT [KEGG COMPOUND:] synonym: "C3H10N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:109-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:109-76-2 "CAS Registry Number" xref: Gmelin:1298 "Gmelin Registry Number" xref: Beilstein:605277 "Beilstein Registry Number" xref: MSDchem:13D "MSDchem" xref: KEGG COMPOUND:109-76-2 "CAS Registry Number" xref: KEGG COMPOUND:C00986 "KEGG COMPOUND" is_a: CHEBI:35411 [Term] id: CHEBI:48239 name: N,N'-diethylethylenediamine synonym: "CCNCCNCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:46687 [Term] id: CHEBI:39474 name: polyazaalkanes synonym: "polyazaalkane" RELATED [ChEBI:] is_a: CHEBI:26176 is_a: CHEBI:46686 [Term] id: CHEBI:30348 name: 2,3,2-tetramine synonym: "1,4,8,11-tetraazaundecane" RELATED [IUPAC:] synonym: "1,4,8,11-tetrazaundecane" RELATED [NIST Chemistry WebBook:] synonym: "1,9-diamino-3,7-diazanonane" RELATED [ChemIDplus:] synonym: "2,3,2-tet" RELATED [IUPAC:] synonym: "2,3,2-tetramine" EXACT [ChemIDplus:] synonym: "3,7-diazanonane-1,9-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(2-aminoethyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(2-aminoethyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylenetrimethyleneethylenetetramine" RELATED [ChemIDplus:] synonym: "C7H20N4" RELATED FORMULA [ChEBI:] synonym: "NCCNCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2" RELATED InChI [ChEBI:] xref: Beilstein:1742732 "Beilstein Registry Number" xref: Gmelin:27228 "Gmelin Registry Number" xref: ChemIDplus:4741-99-5 "CAS Registry Number" xref: NIST Chemistry WebBook:4741-99-5 "CAS Registry Number" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:39501 name: 2,2,2-tetramine alt_id: CHEBI:39496 alt_id: CHEBI:9705 synonym: "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" RELATED [MSDchem:] synonym: "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "TETA" RELATED [ChemIDplus:] synonym: "Trientine" RELATED [KEGG COMPOUND:] synonym: "Triethylenetetramine" RELATED [KEGG COMPOUND:] synonym: "trien" RELATED [IUPAC:] synonym: "triethylenetetraamine" RELATED [IUPAC:] synonym: "triethylenetetramine" RELATED [IUPAC:] synonym: "C6H18N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" RELATED InChI [ChEBI:] xref: MSDchem:104 "MSDchem" xref: ChemIDplus:112-24-3 "CAS Registry Number" xref: KEGG COMPOUND:112-24-3 "CAS Registry Number" xref: NIST Chemistry WebBook:112-24-3 "CAS Registry Number" xref: Gmelin:27008 "Gmelin Registry Number" xref: Beilstein:605448 "Beilstein Registry Number" xref: KEGG COMPOUND:C07166 "KEGG COMPOUND" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:16610 name: spermidine alt_id: CHEBI:9218 alt_id: CHEBI:45647 alt_id: CHEBI:15095 alt_id: CHEBI:15097 alt_id: CHEBI:26732 alt_id: CHEBI:26733 synonym: "1,5,10-triazadecane" RELATED [ChemIDplus:] synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus:] synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB:] synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG COMPOUND:] synonym: "Spermidine" EXACT [KEGG COMPOUND:] synonym: "SPERMIDINE" EXACT [MSDchem:] synonym: "Spermidin" RELATED [ChEBI:] synonym: "C7H19N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:124-20-9 "CAS Registry Number" xref: ChemIDplus:1698591 "Beilstein Registry Number" xref: Gmelin:454510 "Gmelin Registry Number" xref: KEGG COMPOUND:124-20-9 "CAS Registry Number" xref: KEGG COMPOUND:C00315 "KEGG COMPOUND" xref: MSDchem:SPD "MSDchem" is_a: CHEBI:38751 is_a: CHEBI:39474 [Term] id: CHEBI:38524 name: spermidine alkaloids is_a: CHEBI:22315 relationship: has_functional_parent CHEBI:16610 [Term] id: CHEBI:22204 name: acetylspermidine synonym: "C9H21N3O" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:16610 [Term] id: CHEBI:17927 name: N(1)-acetylspermidine alt_id: CHEBI:7356 alt_id: CHEBI:12625 alt_id: CHEBI:21798 synonym: "1-N-acetylspermidine" RELATED [ChemIDplus:] synonym: "N-{3-[(4-aminobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N1-Acetylspermidine" RELATED [KEGG COMPOUND:] synonym: "N(1)-acetylspermidine" EXACT [IntEnz:] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:4176501 "Beilstein Registry Number" xref: KEGG COMPOUND:C00612 "KEGG COMPOUND" xref: ChemIDplus:14278-49-0 "CAS Registry Number" is_a: CHEBI:22204 [Term] id: CHEBI:27911 name: N(8)-acetylspermidine alt_id: CHEBI:21900 alt_id: CHEBI:7420 synonym: "N-{4-[(3-aminopropyl)amino]butyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(8)-monoacetylspermidine" RELATED [ChemIDplus:] synonym: "N8-Acetylspermidine" RELATED [KEGG COMPOUND:] synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1769094 "Beilstein Registry Number" xref: ChemIDplus:13431-24-8 "CAS Registry Number" xref: KEGG COMPOUND:C01029 "KEGG COMPOUND" is_a: CHEBI:22204 [Term] id: CHEBI:48007 name: N-[(E)-4-aminobutylidene]propane-1,3-diamine synonym: "N-[(1E)-4-aminobutylidene]propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Dehydrospermidine" RELATED [KEGG COMPOUND:] synonym: "dehydrospermidine" RELATED [IntEnz:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCC\\C=N\\CCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15853 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16610 [Term] id: CHEBI:48008 name: N-(3-aminopropyl)but-2-ene-1,4-diamine synonym: "N-(3-aminopropyl)-2-butene-1,4-diamine" RELATED [ChemIDplus:] synonym: "N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "[H]C(CN)=C([H])CNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:67953-03-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:16610 [Term] id: CHEBI:48012 name: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine synonym: "(2Z)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCNC\\C=C/CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-" RELATED InChI [ChEBI:] xref: Beilstein:5241846 "Beilstein Registry Number" is_a: CHEBI:48008 [Term] id: CHEBI:48013 name: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine synonym: "(2E)-N-(3-aminopropyl)but-2-ene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCNC\\C=C\\CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+" RELATED InChI [ChEBI:] xref: Beilstein:5241847 "Beilstein Registry Number" is_a: CHEBI:48008 [Term] id: CHEBI:16554 name: sym-homospermidine alt_id: CHEBI:26840 alt_id: CHEBI:12850 alt_id: CHEBI:10651 synonym: "1,6,11-triazaundecane" RELATED [ChEBI:] synonym: "N-(4-aminobutyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "N-(4-aminobutyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(4-aminobutyl)amine" RELATED [ChEBI:] synonym: "Homospermidine" RELATED [KEGG COMPOUND:] synonym: "sym-Homospermidine" EXACT [KEGG COMPOUND:] synonym: "C8H21N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCCNCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4427-76-3 "CAS Registry Number" xref: Beilstein:1739673 "Beilstein Registry Number" xref: KEGG COMPOUND:C06366 "KEGG COMPOUND" is_a: CHEBI:38751 is_a: CHEBI:39474 [Term] id: CHEBI:30629 name: diethylenetriamine synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "dien" RELATED [IUPAC:] synonym: "diethylenetriamine" EXACT [IUPAC:] synonym: "C4H13N3" RELATED FORMULA [ChEBI:] synonym: "NCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:111-40-0 "CAS Registry Number" xref: NIST Chemistry WebBook:111-40-0 "CAS Registry Number" xref: Gmelin:2392 "Gmelin Registry Number" xref: Beilstein:605314 "Beilstein Registry Number" is_a: CHEBI:38751 is_a: CHEBI:39474 [Term] id: CHEBI:39475 name: pentamethyldiethylenetriamine synonym: "1,1,4,7,7-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)" RELATED [IUPAC:] synonym: "2,5,8-trimethyl-2,5,8-triazanonane" RELATED [ChemIDplus:] synonym: "N,N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "N,N,N',N'',N''-pentamethyldiethylenetriamine" RELATED [IUPAC:] synonym: "N,N,N',N',N''-pentamethyldiethylenetriamine" RELATED [ChemIDplus:] synonym: "N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine" RELATED [ChemIDplus:] synonym: "N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "PMDT" RELATED [ChemIDplus:] synonym: "bis(2-dimethylaminoethyl)(methyl)amine" RELATED [ChemIDplus:] synonym: "pentamethyldiethylenetriamine" EXACT [ChemIDplus:] synonym: "pmdien" RELATED [IUPAC:] synonym: "C9H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)CCN(C)CCN(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:1741396 "Beilstein Registry Number" xref: Gmelin:27747 "Gmelin Registry Number" xref: ChemIDplus:3030-47-5 "CAS Registry Number" is_a: CHEBI:39474 relationship: has_functional_parent CHEBI:30629 [Term] id: CHEBI:45718 name: 3,3,3-tetramine alt_id: CHEBI:30349 alt_id: CHEBI:45715 synonym: "1,5,9,13-tetraazatridecane" RELATED [IUPAC:] synonym: "3,3,3-tet" RELATED [IUPAC:] synonym: "N,N'-bis(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(3-aminopropyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "norspermine" RELATED [ChemIDplus:] synonym: "C9H24N4" RELATED FORMULA [ChEBI:] synonym: "NCCCNCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2" RELATED InChI [ChEBI:] xref: Beilstein:1747474 "Beilstein Registry Number" xref: Gmelin:28050 "Gmelin Registry Number" xref: ChemIDplus:4605-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:4605-14-5 "CAS Registry Number" is_a: CHEBI:39474 is_a: CHEBI:39166 [Term] id: CHEBI:49798 name: tetraethylenepentamine alt_id: CHEBI:35007 alt_id: CHEBI:49797 synonym: "1,11-Diamino-3,6,9-triazaundecane" RELATED [KEGG COMPOUND:] synonym: "1,4,7,10,13-pentaazatridecane" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-triazaundecamethylenediamine" RELATED [NIST Chemistry WebBook:] synonym: "3,6,9-triazaundecane-1,11-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "TEPA" RELATED [NIST Chemistry WebBook:] synonym: "Tetraethylenepentamine" EXACT [KEGG COMPOUND:] synonym: "Tetraethylenpentamin" RELATED [ChEBI:] synonym: "tetren" RELATED [IUPAC:] synonym: "C8H23N5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCNCCNCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:112-57-2 "CAS Registry Number" xref: KEGG COMPOUND:112-57-2 "CAS Registry Number" xref: NIST Chemistry WebBook:112-57-2 "CAS Registry Number" xref: Beilstein:506966 "Beilstein Registry Number" xref: Gmelin:51196 "Gmelin Registry Number" xref: KEGG COMPOUND:C14690 "KEGG COMPOUND" is_a: CHEBI:39474 [Term] id: CHEBI:39476 name: 3,2,3-tetramine synonym: "1,5,8,12-tetraazadodecane" RELATED [ChemIDplus:] synonym: "N,N''-1,2-ethanediylbis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "N,N''-ethylenebis-1,3-propanediamine" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)-1,2-diaminoethane" RELATED [ChemIDplus:] synonym: "N,N'-bis(3-aminopropyl)ethylenediamine" RELATED [ChemIDplus:] synonym: "N,N'-bis(gamma-aminopropyl)diaminoethane" RELATED [ChemIDplus:] synonym: "N,N'-di(3-aminopropyl)-1,2-ethylenediamine" RELATED [ChemIDplus:] synonym: "N(1'),N(3)-ethane-1,2-diyldipropane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H22N4" RELATED FORMULA [ChEBI:] synonym: "NCCCNCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" RELATED InChI [ChEBI:] xref: ChemIDplus:10563-26-5 "CAS Registry Number" xref: Beilstein:2203748 "Beilstein Registry Number" xref: Gmelin:50630 "Gmelin Registry Number" is_a: CHEBI:39166 is_a: CHEBI:39474 [Term] id: CHEBI:44736 name: N-(2-aminoethyl)butane-1,4-diamine synonym: "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" RELATED [MSDchem:] synonym: "N-(2-aminoethyl)-1,4-butanediamine" RELATED [ChemIDplus:] synonym: "N-(2-aminoethyl)-1,4-diaminobutane" RELATED [ChemIDplus:] synonym: "N-(2-aminoethyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H17N3" RELATED FORMULA [ChEBI:] synonym: "NCCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] xref: Gmelin:1006195 "Gmelin Registry Number" xref: Beilstein:2321894 "Beilstein Registry Number" xref: ChemIDplus:35513-87-2 "CAS Registry Number" xref: MSDchem:P24 "MSDchem" is_a: CHEBI:39474 [Term] id: CHEBI:16841 name: bis(3-aminopropyl)amine alt_id: CHEBI:13912 alt_id: CHEBI:22890 alt_id: CHEBI:3117 synonym: "1,7-diamino-4-azaheptane" RELATED [ChemIDplus:] synonym: "3,3'-azanediyldi(propanamine)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-iminobis(propylamine)" RELATED [ChemIDplus:] synonym: "3,3'-iminodi(propylamine)" RELATED [ChemIDplus:] synonym: "3,3-diaminodipropylamine" RELATED [ChemIDplus:] synonym: "4-azaheptane-1,7-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-aminopropyl)-1,3-propanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N-(3-aminopropyl)propane-1,3-diamine" RELATED [IUPAC:] synonym: "N-3-aminopropyl-1,3-diaminopropane" RELATED [NIST Chemistry WebBook:] synonym: "dipropylenetriamine" RELATED [ChemIDplus:] synonym: "norspermidine" RELATED [ChemIDplus:] synonym: "3,3'-Iminobispropylamine" RELATED [KEGG COMPOUND:] synonym: "Bis(3-aminopropyl)amine" EXACT [KEGG COMPOUND:] synonym: "C6H17N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1071254 "Beilstein Registry Number" xref: Gmelin:26839 "Gmelin Registry Number" xref: NIST Chemistry WebBook:56-18-8 "CAS Registry Number" xref: ChemIDplus:56-18-8 "CAS Registry Number" xref: KEGG COMPOUND:56-18-8 "CAS Registry Number" xref: KEGG COMPOUND:C03375 "KEGG COMPOUND" is_a: CHEBI:39474 [Term] id: CHEBI:15746 name: spermine alt_id: CHEBI:15098 alt_id: CHEBI:9219 alt_id: CHEBI:45583 alt_id: CHEBI:26734 synonym: "4,9-diaza-1,12-dodecanediamine" RELATED [NIST Chemistry WebBook:] synonym: "4,9-diazadodecane-1,12-diamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N'-bis(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-Bis(3-aminopropyl)-1,4-butanediamine" RELATED [KEGG COMPOUND:] synonym: "Spermine" EXACT [KEGG COMPOUND:] synonym: "SPERMINE" EXACT [MSDchem:] synonym: "C10H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1750791 "Beilstein Registry Number" xref: Gmelin:454653 "Gmelin Registry Number" xref: ChemIDplus:71-44-3 "CAS Registry Number" xref: NIST Chemistry WebBook:71-44-3 "CAS Registry Number" xref: KEGG COMPOUND:71-44-3 "CAS Registry Number" xref: KEGG COMPOUND:C00750 "KEGG COMPOUND" xref: MSDchem:SPM "MSDchem" is_a: CHEBI:39474 [Term] id: CHEBI:26735 name: substituted spermines relationship: has_functional_parent CHEBI:15746 [Term] id: CHEBI:22205 name: acetylspermines is_a: CHEBI:26735 [Term] id: CHEBI:28101 name: N1,N12-Diacetylspermine alt_id: CHEBI:21796 alt_id: CHEBI:7353 is_a: CHEBI:22205 [Term] id: CHEBI:17312 name: N(1)-acetylspermine alt_id: CHEBI:12626 alt_id: CHEBI:21799 alt_id: CHEBI:7357 synonym: "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N(1)-acetylspermine" EXACT [IntEnz:] synonym: "N1-Acetylspermine" RELATED [KEGG COMPOUND:] synonym: "C12H28N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCNCCCCNCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:77928-70-2 "CAS Registry Number" xref: KEGG COMPOUND:C02567 "KEGG COMPOUND" is_a: CHEBI:22205 [Term] id: CHEBI:35283 name: nitrilium betaines def: "Derivatives of nitriles having the general structure R-C#N(+)-Y(-). A subclass of 1,3-dipolar compounds including nitrile imides, nitrile oxides, nitrile sulfides and nitrile ylides." [] synonym: "nitrilium betaines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35281 is_a: CHEBI:26469 is_a: CHEBI:35352 [Term] id: CHEBI:47838 name: nitrile oxides is_a: CHEBI:35283 [Term] id: CHEBI:29813 name: fulminic acid synonym: "(methylidyneammoniumyl)oxidanide" RELATED [IUPAC:] synonym: "H-C#NO" RELATED [IUPAC:] synonym: "HCNO" RELATED [IUPAC:] synonym: "Knallsaeure" RELATED [ChEBI:] synonym: "[C(H)NO]" RELATED [IUPAC:] synonym: "[CH(NO)]" RELATED [IUPAC:] synonym: "formonitrile oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "formonitrile-N-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "fulminic acid" EXACT [NIST Chemistry WebBook:] synonym: "hydrido(nitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrido(oxidonitrato-N)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen cyanide N-oxide" RELATED [NIST Chemistry WebBook:] synonym: "methylidyne(oxo)-lambda(5)-azane" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O=N#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c1-2-3/h1H" RELATED InChI [ChEBI:] xref: Beilstein:1071209 "Beilstein Registry Number" xref: NIST Chemistry WebBook:506-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:51060-05-0 "CAS Registry Number" xref: Gmelin:772 "Gmelin Registry Number" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29811 is_a: CHEBI:47838 [Term] id: CHEBI:47839 name: nitrile sulfides is_a: CHEBI:35283 [Term] id: CHEBI:29428 name: thiofulminic acid synonym: "(methylidyneammoniumyl)sulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HCNS" RELATED [IUPAC:] synonym: "[CH(NS)]" RELATED [IUPAC:] synonym: "hydrido(thionitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "methylidyneazane sulfide" RELATED [ChEBI:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "S=N#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS/c1-2-3/h1H" RELATED InChI [ChEBI:] xref: Gmelin:100534 "Gmelin Registry Number" xref: Beilstein:1900523 "Beilstein Registry Number" is_a: CHEBI:47839 relationship: is_conjugate_acid_of CHEBI:29447 relationship: is_tautomer_of CHEBI:29427 is_a: CHEBI:33405 [Term] id: CHEBI:47840 name: nitrile selenides is_a: CHEBI:35283 [Term] id: CHEBI:29777 name: (methylidyneammoniumyl)selanide synonym: "(methylidyneammoniumyl)selanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HCNSe" RELATED [IUPAC:] synonym: "[CH(NSe)]" RELATED [IUPAC:] synonym: "hydrido(selanatonitrato-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "methylidyneazane selenide" RELATED [ChEBI:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[Se]=N#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNSe/c1-2-3/h1H" RELATED InChI [ChEBI:] xref: Beilstein:7985835 "Beilstein Registry Number" is_a: CHEBI:47840 is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29776 relationship: is_conjugate_acid_of CHEBI:29446 [Term] id: CHEBI:47846 name: nitrile ylides is_a: CHEBI:35283 [Term] id: CHEBI:47847 name: 2-(ethylidyneammonio)propan-2-ide synonym: "(ethylidyneazaniumyl)propan-2-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H9N" RELATED FORMULA [ChEBI:] synonym: "CC#[N+][C-](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9N/c1-4-6-5(2)3/h1-3H3" RELATED InChI [ChEBI:] is_a: CHEBI:47846 [Term] id: CHEBI:48378 name: carboximidic acids synonym: "carboximidic acid" RELATED [ChEBI:] synonym: "carboximidic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48377 is_a: CHEBI:35352 [Term] id: CHEBI:48379 name: isoureas is_a: CHEBI:48378 [Term] id: CHEBI:48376 name: carbamimidic acid synonym: "H2N-C(=NH)-OH" RELATED [IUPAC:] synonym: "H2N-C(OH)=NH" RELATED [IUPAC:] synonym: "HO-C(=NH)-NH2" RELATED [IUPAC:] synonym: "Isoharnstoff" RELATED [ChEBI:] synonym: "carbamimic acid" RELATED [ChemIDplus:] synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonamidimidic acid" RELATED [IUPAC:] synonym: "isourea" RELATED [ChemIDplus:] synonym: "pseudourea" RELATED [ChemIDplus:] synonym: "CH4N2O" RELATED FORMULA [ChEBI:] synonym: "NC(O)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4744-36-9 "CAS Registry Number" xref: Beilstein:773698 "Beilstein Registry Number" is_a: CHEBI:48379 relationship: is_tautomer_of CHEBI:16199 [Term] id: CHEBI:39444 name: diazo compounds def: "Compounds containing a group =N2 attached to a single carbon atom. They are named by adding the prefix 'diazo-' to the name of the parent hydride or functional parent." [] synonym: "diazo compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35352 [Term] id: CHEBI:30105 name: diazo group synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "=N2" RELATED [IUPAC:] synonym: "=N(+)=N(-)" RELATED [IUPAC:] synonym: "diazo" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30096 relationship: is_part_of CHEBI:39444 is_a: CHEBI:33246 [Term] id: CHEBI:49027 name: carbohydrazonic acids def: "A carbohydrazonic acid is an acid in which the carbonyl oxygen atom of the carboxylic acid group has been replaced by =NNH2." [] synonym: "carbohydrazonic acid" RELATED [ChEBI:] is_a: CHEBI:33405 is_a: CHEBI:35352 [Term] id: CHEBI:48978 name: acetohydrazonic acid synonym: "ethanehydrazonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6N2O" RELATED FORMULA [ChEBI:] synonym: "C\\C(O)=N\\N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h5H/b4-2-" RELATED InChI [ChEBI:] relationship: is_tautomer_of CHEBI:2422 is_a: CHEBI:49027 [Term] id: CHEBI:48054 name: acetohydrazonoyl group synonym: "ethanehydrazonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48978 [Term] id: CHEBI:50047 name: organic amino compounds is_a: CHEBI:35352 relationship: has_parent_hydride CHEBI:16134 [Term] id: CHEBI:35323 name: substituted amines alt_id: CHEBI:26802 alt_id: CHEBI:9301 is_a: CHEBI:50047 [Term] id: CHEBI:26176 name: polyamines synonym: "polyamine" RELATED [IntEnz:] synonym: "polyamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50047 [Term] id: CHEBI:38751 name: triamines is_a: CHEBI:26176 [Term] id: CHEBI:38752 name: benzenetriamine synonym: "benzenetriamine" EXACT IUPAC_NAME [IUPAC:] synonym: "triaminobenzene" RELATED [ChEBI:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:38751 [Term] id: CHEBI:29148 name: benzene-1,2,4-triamine synonym: "1,2,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "1,3,4-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,3,4-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,4-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "benzene-1,2,4-triyltriamine" RELATED [ChemIDplus:] synonym: "C6H9N3" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc(N)c(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:615-71-4 "CAS Registry Number" xref: ChemIDplus:636836 "Beilstein Registry Number" xref: Gmelin:959244 "Gmelin Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:38753 name: benzene-1,2,3-triamine synonym: "1,2,3-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,2,3-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,2,3-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(N)c1N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1100465 "Beilstein Registry Number" xref: ChemIDplus:608-32-2 "CAS Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:38754 name: benzene-1,3,5-triamine synonym: "1,3,5-benzenetriamine" RELATED [ChemIDplus:] synonym: "1,3,5-triaminobenzene" RELATED [ChemIDplus:] synonym: "s-triaminobenzene" RELATED [ChemIDplus:] synonym: "sym-triaminobenzene" RELATED [ChemIDplus:] synonym: "benzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H9N3" RELATED FORMULA [ChEBI:] synonym: "Nc1cc(N)cc(N)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:108-72-5 "CAS Registry Number" xref: ChemIDplus:2078651 "Beilstein Registry Number" is_a: CHEBI:38752 [Term] id: CHEBI:40951 name: 4,4'-(aminomethylene)bis(N,N-dimethylaniline) alt_id: CHEBI:38882 alt_id: CHEBI:40948 synonym: "4,4'-(aminomethylene)bis(N,N-dimethylaniline)" EXACT [ChEBI:] synonym: "C17H23N3" RELATED FORMULA [ChEBI:] synonym: "CN(C)c1ccc(cc1)C(N)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2811625 "Beilstein Registry Number" xref: MSDchem:AU4 "MSDchem" is_a: CHEBI:38751 relationship: has_parent_hydride CHEBI:38884 [Term] id: CHEBI:39166 name: tetraamines is_a: CHEBI:26176 [Term] id: CHEBI:30631 name: tris(2-aminoethyl)amine synonym: "2,2',2''-triaminotriethylamine" RELATED [IUPAC:] synonym: "N,N-bis(2-aminoethyl)-1,2-ethanediamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "tren" RELATED [IUPAC:] synonym: "tris(2-aminoethyl)amine" EXACT [IUPAC:] synonym: "C6H18N4" RELATED FORMULA [ChEBI:] synonym: "NCCN(CCN)CCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2" RELATED InChI [ChEBI:] xref: Beilstein:1739626 "Beilstein Registry Number" xref: Gmelin:27074 "Gmelin Registry Number" xref: ChemIDplus:4097-89-6 "CAS Registry Number" xref: NIST Chemistry WebBook:4097-89-6 "CAS Registry Number" is_a: CHEBI:39166 [Term] id: CHEBI:23666 name: diamines synonym: "diamines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:50047 [Term] id: CHEBI:35414 name: N-acetyldiamines alt_id: CHEBI:13791 alt_id: CHEBI:21606 alt_id: CHEBI:7199 synonym: "an N-acetyldiamine" RELATED [IntEnz:] synonym: "N-Acetyldiamine" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02297 "KEGG COMPOUND" is_a: CHEBI:23666 [Term] id: CHEBI:35410 name: primary diamines alt_id: CHEBI:26264 alt_id: CHEBI:8408 def: "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups." [] synonym: "primary diamines" EXACT IUPAC_NAME [IUPAC:] synonym: "Primary diamine" RELATED [KEGG COMPOUND:] synonym: "N[*]N" RELATED SMILES [ChEBI:] xref: KEGG COMPOUND:C02311 "KEGG COMPOUND" is_a: CHEBI:23666 [Term] id: CHEBI:35413 name: methanediamine synonym: "diaminomethane" RELATED [ChemIDplus:] synonym: "methanediamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6N2" RELATED FORMULA [ChEBI:] synonym: "NCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH6N2/c2-1-3/h1-3H2" RELATED InChI [ChEBI:] xref: Gmelin:163933 "Gmelin Registry Number" xref: Beilstein:1696889 "Beilstein Registry Number" xref: ChemIDplus:2372-88-5 "CAS Registry Number" is_a: CHEBI:35410 is_a: CHEBI:35412 [Term] id: CHEBI:30630 name: propylenediamine synonym: "1,2-Diaminopropane" RELATED [ChemIDplus:] synonym: "1,2-propanediamine" RELATED [IUPAC:] synonym: "pn" RELATED [IUPAC:] synonym: "propane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "propylenediamine" EXACT [IUPAC:] synonym: "C3H10N2" RELATED FORMULA [ChEBI:] synonym: "CC(N)CN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:25709 "Gmelin Registry Number" xref: Beilstein:605274 "Beilstein Registry Number" xref: ChemIDplus:78-90-0 "CAS Registry Number" xref: NIST Chemistry WebBook:78-90-0 "CAS Registry Number" is_a: CHEBI:23666 [Term] id: CHEBI:8092 name: 1,3-phenylenediamine synonym: "1,3-Benzenediamine" RELATED [KEGG COMPOUND:] synonym: "3-Aminoaniline" RELATED [ChemIDplus:] synonym: "3-Phenylenediamine" RELATED [ChemIDplus:] synonym: "benzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "m-Diaminobenzene" RELATED [KEGG COMPOUND:] synonym: "m-Phenylenediamine" RELATED [KEGG COMPOUND:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=CC=CC(N)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:108-45-2 "CAS Registry Number" xref: KEGG COMPOUND:108-45-2 "CAS Registry Number" xref: KEGG COMPOUND:25265-76-3 "CAS Registry Number" xref: KEGG COMPOUND:C02454 "KEGG COMPOUND" is_a: CHEBI:23666 [Term] id: CHEBI:35412 name: aminals def: "Compounds having two amino groups bonded to the same carbon, R2C(NR2)2." [] synonym: "aminals" EXACT IUPAC_NAME [IUPAC:] synonym: "geminal diamines" RELATED [IUPAC:] synonym: "[*]N([*])C([*])([*])N([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:50047 [Term] id: CHEBI:22315 name: alkaloids def: "Basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom (but not excluding those of animal origin). Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. By extension, certain neutral compounds biogenetically related to basic alkaloids are included." [] synonym: "alkaloid" RELATED [ChEBI:] is_a: CHEBI:26619 is_a: CHEBI:35352 [Term] id: CHEBI:38605 name: phenethylamine alkaloids is_a: CHEBI:22315 [Term] id: CHEBI:28346 name: mescaline alt_id: CHEBI:25202 alt_id: CHEBI:6776 is_a: CHEBI:38605 [Term] id: CHEBI:3005 name: belladine synonym: "N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Belladine" EXACT [KEGG COMPOUND:] synonym: "C19H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(CCN(C)CC2=CC(OC)=C(OC)C=C2)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:2817513 "Beilstein Registry Number" xref: KEGG COMPOUND:501-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C08518 "KEGG COMPOUND" is_a: CHEBI:38605 [Term] id: CHEBI:9087 name: selegiline hydrochloride synonym: "[Cl-].C[C@H](Cc1ccccc1)[N@@H+](C)CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1/fC13H18N.Cl/h14H;1h/q+1;-1" RELATED InChI [ChEBI:] is_a: CHEBI:48407 is_a: CHEBI:48560 is_a: CHEBI:38605 is_a: CHEBI:38623 [Term] id: CHEBI:50350 name: (-)-selegiline(1+) relationship: is_part_of CHEBI:9087 relationship: is_conjugate_base_of CHEBI:9086 [Term] id: CHEBI:5764 name: hordenine synonym: "4-[2-(Dimethylamino)ethyl]phenol" RELATED [KEGG COMPOUND:] synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Hordenine" EXACT [KEGG COMPOUND:] synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyltyramine" RELATED [NIST Chemistry WebBook:] synonym: "p-(2-Dimethylaminoethyl)phenol" RELATED [ChemIDplus:] synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)CCC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:539-15-1 "CAS Registry Number" xref: KEGG COMPOUND:539-15-1 "CAS Registry Number" xref: NIST Chemistry WebBook:539-15-1 "CAS Registry Number" xref: KEGG COMPOUND:C06199 "KEGG COMPOUND" is_a: CHEBI:38605 [Term] id: CHEBI:38968 name: calycanthaceous alkaloids is_a: CHEBI:22315 [Term] id: CHEBI:38955 name: chimonanthine synonym: "1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc3ccccc23)C45CCN(C)C4Nc6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1229276 "Beilstein Registry Number" is_a: CHEBI:36820 is_a: CHEBI:38968 [Term] id: CHEBI:38953 name: (+)-chimonanthine synonym: "(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]45CCN(C)[C@@]4([H])Nc6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5142889 "Beilstein Registry Number" xref: Beilstein:578995 "Beilstein Registry Number" is_a: CHEBI:38955 relationship: is_enantiomer_of CHEBI:87 [Term] id: CHEBI:3332 name: (+)-calycanthidine synonym: "(3aR,3a'R,8aS,8a'R)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "Calycanthidine" RELATED [KEGG COMPOUND:] synonym: "C23H28N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]45CCN(C)[C@@]4([H])N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:5516-85-8 "CAS Registry Number" xref: Beilstein:630372 "Beilstein Registry Number" xref: KEGG COMPOUND:C09097 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:38953 is_a: CHEBI:38970 relationship: is_enantiomer_of CHEBI:38969 [Term] id: CHEBI:38973 name: (+)-folicanthine synonym: "(3aR,3a'R,8aS,8a'S)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12N(C)CC[C@@]1(c3ccccc3N2C)[C@]45CCN(C)[C@@]4([H])N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:583365 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38953 relationship: is_enantiomer_of CHEBI:38972 is_a: CHEBI:38974 [Term] id: CHEBI:87 name: (-)-chimonanthine synonym: "(-)-Chimonanthine" EXACT [KEGG COMPOUND:] synonym: "(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "1-demethylcalycanthidine" RELATED [ChemIDplus:] synonym: "Chimonanthin" RELATED [ChemIDplus:] synonym: "chimonanthine" RELATED [ChemIDplus:] synonym: "C22H26N4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]45CCN(C)[C@]4([H])Nc6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1229277 "Beilstein Registry Number" xref: ChemIDplus:5545-89-1 "CAS Registry Number" xref: KEGG COMPOUND:5545-89-1 "CAS Registry Number" xref: KEGG COMPOUND:C09133 "KEGG COMPOUND" is_a: CHEBI:38955 relationship: is_enantiomer_of CHEBI:38953 [Term] id: CHEBI:38969 name: (-)-calycanthidine synonym: "(3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]45CCN(C)[C@]4([H])N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1230026 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:87 is_a: CHEBI:38970 relationship: is_enantiomer_of CHEBI:3332 [Term] id: CHEBI:38972 name: (-)-folicanthine synonym: "(3aS,3a'S,8aR,8a'R)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12N(C)CC[C@]1(c3ccccc3N2C)[C@@]45CCN(C)[C@]4([H])N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1230306 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:87 relationship: is_enantiomer_of CHEBI:38973 is_a: CHEBI:38974 [Term] id: CHEBI:38970 name: calycanthidine synonym: "1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H28N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1Nc3ccccc23)C45CCN(C)C4N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:630371 "Beilstein Registry Number" is_a: CHEBI:38968 relationship: has_functional_parent CHEBI:38955 [Term] id: CHEBI:38971 name: meso-chimonanthine synonym: "(3aR,3a'S,8aR,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H26N4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]45CCN(C)[C@@]4([H])Nc6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-" RELATED InChI [ChEBI:] xref: Beilstein:7601922 "Beilstein Registry Number" is_a: CHEBI:38955 [Term] id: CHEBI:38974 name: folicanthine synonym: "1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H30N4" RELATED FORMULA [ChEBI:] synonym: "CN1CCC2(C1N(C)c3ccccc23)C45CCN(C)C4N(C)c6ccccc56" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:1230305 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:38955 is_a: CHEBI:38968 [Term] id: CHEBI:8925 name: ryanodine def: "An insecticide alkaloid isolated from South American plant Ryania speciosa." [] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate" RELATED [IUPAC:] synonym: "Ryanodin" RELATED [ChEBI:] synonym: "Ryanodine" EXACT [KEGG COMPOUND:] synonym: "ryanodol, 3-(1H-pyrrole-2-carboxylate)" RELATED [ChemIDplus:] synonym: "C25H35NO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@@]15C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:15662-33-6 "CAS Registry Number" xref: KEGG COMPOUND:15662-33-6 "CAS Registry Number" xref: Beilstein:6079034 "Beilstein Registry Number" xref: KEGG COMPOUND:C08705 "KEGG COMPOUND" is_a: CHEBI:38809 is_a: CHEBI:22917 is_a: CHEBI:22315 [Term] id: CHEBI:49317 name: benzopyridoquinolizidine alkaloids synonym: "benzopyridoquinolizidine alkaloid" RELATED [ChEBI:] synonym: "isoquinolinonaphthyridine alkaloid" RELATED [ChEBI:] synonym: "isoquinolinonaphthyridine alkaloids" RELATED [ChEBI:] is_a: CHEBI:22315 [Term] id: CHEBI:36684 name: organohalogen compounds def: "An organohalogen compound is a compound containing at least one carbon-halogen bond." [] synonym: "organohalogen compound" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:37578 [Term] id: CHEBI:36683 name: organochlorine compounds def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." [] synonym: "chloroorganic compounds" RELATED [ChEBI:] synonym: "chlororganische Verbindungen" RELATED [ChEBI:] synonym: "organochlorine compound" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:23117 [Term] id: CHEBI:36685 name: chlorocarboxylic acids synonym: "chlorocarboxylic acid" RELATED [ChEBI:] is_a: CHEBI:36683 [Term] id: CHEBI:19982 name: 3-chloroacrylic acids is_a: CHEBI:36685 [Term] id: CHEBI:27397 name: cis-3-Chloroacrylic acid alt_id: CHEBI:23290 alt_id: CHEBI:10474 is_a: CHEBI:19982 [Term] id: CHEBI:28404 name: trans-3-Chloroacrylic acid alt_id: CHEBI:10711 alt_id: CHEBI:27053 is_a: CHEBI:19982 [Term] id: CHEBI:34696 name: dieldrin synonym: "(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus:] synonym: "(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene" RELATED [ChEBI:] synonym: "1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-" RELATED [NIST Chemistry WebBook:] synonym: "rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Dieldrin" EXACT [KEGG COMPOUND:] synonym: "C12H8Cl6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]5(Cl)C(Cl)=C(Cl)[C@]2(Cl)C5(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-" RELATED InChI [ChEBI:] xref: ChemIDplus:60-57-1 "CAS Registry Number" xref: KEGG COMPOUND:60-57-1 "CAS Registry Number" xref: NIST Chemistry WebBook:60-57-1 "CAS Registry Number" xref: KEGG COMPOUND:C13718 "KEGG COMPOUND" is_a: CHEBI:25705 is_a: CHEBI:36683 [Term] id: CHEBI:25829 name: p-p'-N,N-di(2-chloroethyl)aminophenoxyphenylalanine is_a: CHEBI:25435 is_a: CHEBI:36683 [Term] id: CHEBI:25434 name: bis(2-chloroethyl) sulfide synonym: "1,1'-thiobis(2-chloroethane)" RELATED [NIST Chemistry WebBook:] synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" RELATED [IUPAC:] synonym: "Lost" RELATED [NIST Chemistry WebBook:] synonym: "Senfgas" RELATED [NIST Chemistry WebBook:] synonym: "Yperite" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus:] synonym: "bis(2-chloroethyl) sulphide" RELATED [NIST Chemistry WebBook:] synonym: "bis(2-chloroethyl)sulfane" RELATED [IUPAC:] synonym: "mustard gas" RELATED [ChemIDplus:] synonym: "sulfur mustard" RELATED [ChemIDplus:] synonym: "C4H8Cl2S" RELATED FORMULA [ChEBI:] synonym: "ClCCSCCCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1733595 "Beilstein Registry Number" xref: Gmelin:324535 "Gmelin Registry Number" xref: ChemIDplus:505-60-2 "CAS Registry Number" xref: NIST Chemistry WebBook:505-60-2 "CAS Registry Number" is_a: CHEBI:22333 is_a: CHEBI:36683 is_a: CHEBI:23996 [Term] id: CHEBI:19924 name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea is_a: CHEBI:26089 is_a: CHEBI:36683 is_a: CHEBI:47857 [Term] id: CHEBI:19502 name: 2-chloro-N-isopropylacetamide is_a: CHEBI:22160 is_a: CHEBI:36683 [Term] id: CHEBI:28435 name: 2,6-dichlorobenzamide alt_id: CHEBI:19393 alt_id: CHEBI:942 synonym: "2,6-BAM" RELATED [ChemIDplus:] synonym: "2,6-dichlorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dichlorobenzoic acid amide" RELATED [ChEBI:] synonym: "BAM" RELATED [ChemIDplus:] synonym: "2,6-Dichlorobenzamide" EXACT [KEGG COMPOUND:] synonym: "DCB" RELATED [KEGG COMPOUND:] synonym: "C7H5Cl2NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1c(Cl)cccc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2" RELATED InChI [ChEBI:] xref: Beilstein:1869103 "Beilstein Registry Number" xref: ChemIDplus:2008-58-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2008-58-4 "CAS Registry Number" xref: KEGG COMPOUND:2008-58-4 "CAS Registry Number" xref: KEGG COMPOUND:C10934 "KEGG COMPOUND" is_a: CHEBI:36683 is_a: CHEBI:24527 is_a: CHEBI:26619 is_a: CHEBI:22702 [Term] id: CHEBI:19333 name: 2,4,6-trichloroanisole is_a: CHEBI:25235 is_a: CHEBI:36683 [Term] id: CHEBI:38656 name: organochlorine pesticide synonym: "Organochlorpestizid" RELATED [ChEBI:] synonym: "chlororganische Pestizide" RELATED [ChEBI:] synonym: "organochlorine pesticides" RELATED [ChEBI:] is_a: CHEBI:36683 is_a: CHEBI:25944 [Term] id: CHEBI:25705 name: organochlorine insecticide synonym: "Organochlorinsektizid" RELATED [ChEBI:] synonym: "chlororganische Insektizide" RELATED [ChEBI:] synonym: "organochlorine insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:38656 [Term] id: CHEBI:23457 name: cyclodiene organochlorine insecticide def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." [] synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI:] is_a: CHEBI:25705 [Term] id: CHEBI:34623 name: chlordane synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" RELATED [KEGG COMPOUND:] synonym: "1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene" RELATED [ChemIDplus:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" RELATED [ChemIDplus:] synonym: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "Chlordane" EXACT [KEGG COMPOUND:] synonym: "Chlorindan" RELATED [ChemIDplus:] synonym: "C10H6Cl8" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1CC2C(C1Cl)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:1915474 "Beilstein Registry Number" xref: ChemIDplus:57-74-9 "CAS Registry Number" xref: KEGG COMPOUND:57-74-9 "CAS Registry Number" xref: NIST Chemistry WebBook:57-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C14176 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37910 is_a: CHEBI:38999 is_a: CHEBI:23457 [Term] id: CHEBI:39068 name: cis-chlordane synonym: "(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "alpha-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2221008 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5103-71-9 "CAS Registry Number" is_a: CHEBI:34623 [Term] id: CHEBI:39069 name: trans-chlordane synonym: "(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC:] synonym: "(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "beta-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "trans-gamma-Chlordane" RELATED [NIST Chemistry WebBook:] synonym: "C10H6Cl8" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2221007 "Beilstein Registry Number" xref: NIST Chemistry WebBook:5103-74-2 "CAS Registry Number" is_a: CHEBI:34623 [Term] id: CHEBI:34785 name: heptachlor synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" RELATED [ChemIDplus:] synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" RELATED [IUPAC:] synonym: "3-chlorochlordene" RELATED [ChemIDplus:] synonym: "Heptachlor" EXACT [KEGG COMPOUND:] synonym: "Heptachlorane" RELATED [KEGG COMPOUND:] synonym: "Heptamul" RELATED [NIST Chemistry WebBook:] synonym: "C10H5Cl7" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1C=CC2C1C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" RELATED InChI [ChEBI:] xref: Beilstein:2058523 "Beilstein Registry Number" xref: ChemIDplus:76-44-8 "CAS Registry Number" xref: KEGG COMPOUND:76-44-8 "CAS Registry Number" xref: NIST Chemistry WebBook:76-44-8 "CAS Registry Number" xref: KEGG COMPOUND:C14185 "KEGG COMPOUND" is_a: CHEBI:38999 is_a: CHEBI:23457 is_a: CHEBI:33286 is_a: CHEBI:24127 is_a: CHEBI:33282 relationship: has_parent_hydride CHEBI:41921 [Term] id: CHEBI:38630 name: indoxacarb synonym: "Steward" RELATED [ChemIDplus:] synonym: "indoxacarb" EXACT [ChemIDplus:] synonym: "methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H17ClF3N3O7" RELATED FORMULA [ChEBI:] synonym: "COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:173584-44-6 "CAS Registry Number" xref: Beilstein:8366683 "Beilstein Registry Number" is_a: CHEBI:25705 is_a: CHEBI:38634 [Term] id: CHEBI:38887 name: pyridalyl synonym: "2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "pyridalyl" EXACT [ChemIDplus:] synonym: "C18H14Cl4F3NO3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OC\\C=C(\\Cl)Cl)cc2Cl)nc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:179101-81-6 "CAS Registry Number" is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:6842 name: methoxychlor synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" RELATED [NIST Chemistry WebBook:] synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-methoxychlor" RELATED [NIST Chemistry WebBook:] synonym: "Methoxychlor" EXACT [KEGG COMPOUND:] synonym: "dimethoxy-DDT" RELATED [ChemIDplus:] synonym: "methoxy-DDT" RELATED [ChemIDplus:] synonym: "C16H15Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2057367 "Beilstein Registry Number" xref: Gmelin:513417 "Gmelin Registry Number" xref: ChemIDplus:72-43-5 "CAS Registry Number" xref: KEGG COMPOUND:72-43-5 "CAS Registry Number" xref: NIST Chemistry WebBook:72-43-5 "CAS Registry Number" xref: KEGG COMPOUND:C11043 "KEGG COMPOUND" is_a: CHEBI:25705 relationship: has_functional_parent CHEBI:39161 [Term] id: CHEBI:39167 name: chloropyridyl insecticide is_a: CHEBI:25705 [Term] id: CHEBI:34852 name: mirex synonym: "1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane" RELATED [IUPAC:] synonym: "CG-1283" RELATED [ChemIDplus:] synonym: "Dechlorane" RELATED BRAND_NAME [ChemIDplus:] synonym: "Mirex" EXACT [KEGG COMPOUND:] synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" RELATED [NIST Chemistry WebBook:] synonym: "perchlorodihomocubane" RELATED [ChemIDplus:] synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" RELATED [NIST Chemistry WebBook:] synonym: "perchloropentacyclodecane" RELATED [ChemIDplus:] synonym: "C10Cl12" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" RELATED InChI [ChEBI:] xref: Gmelin:1789502 "Gmelin Registry Number" xref: Beilstein:2010845 "Beilstein Registry Number" xref: ChemIDplus:2385-85-5 "CAS Registry Number" xref: KEGG COMPOUND:2385-85-5 "CAS Registry Number" xref: NIST Chemistry WebBook:2385-85-5 "CAS Registry Number" xref: KEGG COMPOUND:C14184 "KEGG COMPOUND" xref: Patent:US2702305 "Patent" xref: Patent:US2724730 "Patent" is_a: CHEBI:25705 is_a: CHEBI:39226 [Term] id: CHEBI:39347 name: chlorfenapyr synonym: "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "AC 303630" RELATED [ChemIDplus:] synonym: "CL 303630" RELATED [ChemIDplus:] synonym: "Chlorfenapyr" EXACT [ChemIDplus:] synonym: "Pirate" RELATED [ChemIDplus:] synonym: "C15H11BrClF3N2O" RELATED FORMULA [ChEBI:] synonym: "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:122453-73-0 "CAS Registry Number" xref: Beilstein:6940152 "Beilstein Registry Number" is_a: CHEBI:38806 is_a: CHEBI:38657 is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:39370 name: chlorfluazuron synonym: "N-[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Chlorfluazuron" EXACT [ChemIDplus:] synonym: "C20H9Cl3F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/f/h30-31H" RELATED InChI [ChEBI:] xref: ChemIDplus:71422-67-8 "CAS Registry Number" xref: Beilstein:8369967 "Beilstein Registry Number" is_a: CHEBI:38494 is_a: CHEBI:25705 is_a: CHEBI:38804 [Term] id: CHEBI:39383 name: hexaflumuron synonym: "1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Hexaflumuron" EXACT [ChemIDplus:] synonym: "C16H8Cl2F6N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/f/h25-26H" RELATED InChI [ChEBI:] xref: ChemIDplus:86479-06-3 "CAS Registry Number" is_a: CHEBI:38494 is_a: CHEBI:38804 is_a: CHEBI:25705 [Term] id: CHEBI:16548 name: chlordecone alt_id: CHEBI:3609 alt_id: CHEBI:13968 alt_id: CHEBI:23110 synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [IUPAC:] synonym: "GC 1189" RELATED [ChemIDplus:] synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" RELATED [ChemIDplus:] synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" RELATED [ChemIDplus:] synonym: "Chlordecone" EXACT [KEGG COMPOUND:] synonym: "Kepone" RELATED [KEGG COMPOUND:] synonym: "chlordecone" EXACT [IntEnz:] synonym: "C10Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" RELATED InChI [ChEBI:] xref: ChemIDplus:143-50-0 "CAS Registry Number" xref: Beilstein:1894593 "Beilstein Registry Number" xref: Patent:US2616825 "Patent" xref: Patent:US2616928 "Patent" xref: KEGG COMPOUND:143-50-0 "CAS Registry Number" xref: KEGG COMPOUND:C01792 "KEGG COMPOUND" xref: NIST Chemistry WebBook:143-50-0 "CAS Registry Number" is_a: CHEBI:25705 [Term] id: CHEBI:38657 name: organochlorine acaricide synonym: "chlororganische Akarizide" RELATED [ChEBI:] synonym: "organochlorine acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 is_a: CHEBI:38656 [Term] id: CHEBI:39330 name: tetradifon synonym: "1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4,5,4'-tetrachlorodiphenyl sulfone" RELATED [ChemIDplus:] synonym: "4-chlorophenyl 2,4,5-trichlorophenyl sulfone" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetradifon" EXACT [ChemIDplus:] synonym: "C12H6Cl4O2S" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:116-29-0 "CAS Registry Number" xref: NIST Chemistry WebBook:116-29-0 "CAS Registry Number" xref: ChemIDplus:2292528 "Beilstein Registry Number" is_a: CHEBI:38657 [Term] id: CHEBI:39361 name: flumethrin synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H22Cl2FNO3" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c3ccc(F)c(Oc4ccccc4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2925940 "Beilstein Registry Number" xref: ChemIDplus:69770-45-2 "CAS Registry Number" is_a: CHEBI:39259 is_a: CHEBI:38657 is_a: CHEBI:39116 is_a: CHEBI:38806 [Term] id: CHEBI:39374 name: fluazuron synonym: "1-(4-chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluazuron" EXACT [ChemIDplus:] synonym: "C20H10Cl2F5N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] xref: ChemIDplus:86811-58-7 "CAS Registry Number" is_a: CHEBI:39316 is_a: CHEBI:38806 relationship: has_functional_parent CHEBI:39416 is_a: CHEBI:38657 [Term] id: CHEBI:39226 name: chlorocarbons def: "Compounds consisting wholly of chlorine and carbon." [] synonym: "chlorocarbon" RELATED [ChEBI:] synonym: "chlorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36683 [Term] id: CHEBI:17184 name: chlordecone alcohol alt_id: CHEBI:3610 alt_id: CHEBI:13969 alt_id: CHEBI:23111 synonym: "1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-ol" RELATED [IUPAC:] synonym: "Chlordecone alcohol" EXACT [KEGG COMPOUND:] synonym: "chlordecone alcohol" EXACT [IntEnz:] synonym: "reduced kepone" RELATED [ChEBI:] synonym: "C10H2Cl10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H" RELATED InChI [ChEBI:] xref: Beilstein:2160427 "Beilstein Registry Number" xref: KEGG COMPOUND:C02817 "KEGG COMPOUND" xref: ChemIDplus:1034-41-9 "CAS Registry Number" is_a: CHEBI:36683 [Term] id: CHEBI:17698 name: chloramphenicol alt_id: CHEBI:23106 alt_id: CHEBI:3603 alt_id: CHEBI:13965 alt_id: CHEBI:47327 synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus:] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus:] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus:] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus:] synonym: "chloramphenicol" RELATED INN [ChEBI:] synonym: "chloramphenicol" RELATED INN [ChemIDplus:] synonym: "chloramphenicolum" RELATED INN [ChemIDplus:] synonym: "cloramfenicol" RELATED INN [ChemIDplus:] synonym: "laevomycetinum" RELATED [ChemIDplus:] synonym: "levomicetina" RELATED [ChemIDplus:] synonym: "levomycetin" RELATED [ChemIDplus:] synonym: "Chloramphenicol" EXACT [KEGG COMPOUND:] synonym: "chloramphenicol" EXACT [IntEnz:] synonym: "CHLORAMPHENICOL" EXACT [MSDchem:] synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:2225532 "Beilstein Registry Number" xref: ChemIDplus:56-75-7 "CAS Registry Number" xref: DrugBank:DB00446 "DrugBank" xref: Patent:GB795131 "Patent" xref: Patent:GB796901 "Patent" xref: Patent:US2483871 "Patent" xref: Patent:US2483884 "Patent" xref: Patent:US2483892 "Patent" xref: Patent:US2839577 "Patent" xref: KEGG DRUG:D00104 "KEGG DRUG" xref: KEGG COMPOUND:56-75-7 "CAS Registry Number" xref: KEGG COMPOUND:C00918 "KEGG COMPOUND" xref: MSDchem:CLM "MSDchem" relationship: has_functional_parent CHEBI:27856 is_a: CHEBI:36683 is_a: CHEBI:23108 [Term] id: CHEBI:37141 name: organobromine compounds def: "An organobromine compound is a compound containing at least one carbon-bromine bond." [] synonym: "bromoorganic compounds" RELATED [ChEBI:] synonym: "organobromine compound" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:22928 [Term] id: CHEBI:37158 name: bromocarboxylic acids is_a: CHEBI:37141 [Term] id: CHEBI:37142 name: organoiodine compounds def: "An organoiodine compound is a compound containing at least one carbon-iodine bond." [] synonym: "organoiodine compound" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:24860 [Term] id: CHEBI:37143 name: organofluorine compounds def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." [] synonym: "fluoroorganic compound" RELATED [ChEBI:] synonym: "fluoroorganic compounds" RELATED [ChEBI:] synonym: "fluoroorganics" RELATED [ChEBI:] synonym: "fluororganische Verbindungen" RELATED [ChEBI:] synonym: "organofluorine compound" RELATED [ChEBI:] is_a: CHEBI:36684 is_a: CHEBI:24062 [Term] id: CHEBI:35551 name: fluoroalkanoic acids is_a: CHEBI:37143 [Term] id: CHEBI:35546 name: perfluorodecanoic acid synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid" RELATED [NIST Chemistry WebBook:] synonym: "Ndfda" RELATED [ChemIDplus:] synonym: "PFDA" RELATED [ChemIDplus:] synonym: "nonadecafluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "perfluoro-n-decanoic acid" RELATED [ChemIDplus:] synonym: "perfluorodecanoic acid" EXACT [ChemIDplus:] synonym: "C10HF19O2" RELATED FORMULA [ChemIDplus:] synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)/f/h30H" RELATED InChI [ChEBI:] xref: ChemIDplus:1810811 "Beilstein Registry Number" xref: ChemIDplus:335-76-2 "CAS Registry Number" xref: NIST Chemistry WebBook:335-76-2 "CAS Registry Number" xref: Gmelin:35659 "Gmelin Registry Number" is_a: CHEBI:35551 [Term] id: CHEBI:38679 name: fluorobiphenyls is_a: CHEBI:37143 [Term] id: CHEBI:38805 name: organofluorine pesticide synonym: "fluoroorganic pesticide" RELATED [ChEBI:] synonym: "fluororganische Pestizide" RELATED [ChEBI:] synonym: "organofluorine pesticides" RELATED [ChEBI:] is_a: CHEBI:37143 [Term] id: CHEBI:38804 name: organofluorine insecticide synonym: "fluoroorganic insecticide" RELATED [ChEBI:] synonym: "fluororganische Insektizide" RELATED [ChEBI:] synonym: "organofluorine insecticides" RELATED [ChEBI:] is_a: CHEBI:38805 [Term] id: CHEBI:39291 name: flonicamid synonym: "N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Flonicamid" EXACT [ChemIDplus:] synonym: "C9H6F3N3O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1ccncc1C(=O)NCC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:158062-67-0 "CAS Registry Number" is_a: CHEBI:38804 [Term] id: CHEBI:38806 name: organofluorine acaricide synonym: "fluoroorganic acaricide" RELATED [ChEBI:] synonym: "fluororganische Akarizide" RELATED [ChEBI:] synonym: "organofluorine acaricides" RELATED [ChEBI:] is_a: CHEBI:38805 is_a: CHEBI:22153 [Term] id: CHEBI:39329 name: etoxazole synonym: "2-(2,6-difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole" RELATED [ChemIDplus:] synonym: "4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole" EXACT IUPAC_NAME [IUPAC:] synonym: "Etoxazole" EXACT [ChemIDplus:] synonym: "C21H23F2NO2" RELATED FORMULA [ChEBI:] synonym: "CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:153233-91-1 "CAS Registry Number" xref: Beilstein:8930214 "Beilstein Registry Number" is_a: CHEBI:38806 [Term] id: CHEBI:38824 name: fluorocarbons def: "Compounds consisting wholly of fluorine and carbon." [] synonym: "fluorocarbon" RELATED [ChEBI:] synonym: "fluorocarbons" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37143 [Term] id: CHEBI:38848 name: perfluorodecalin synonym: "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "FDC" RELATED [ChEBI:] synonym: "Perflunafene" RELATED [ChemIDplus:] synonym: "decahydrooctadecafluoronaphthalene" RELATED [ChemIDplus:] synonym: "octadecafluorodecahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "octadecafluorodecaline" RELATED [NIST Chemistry WebBook:] synonym: "perfluorodecalin" EXACT [ChemIDplus:] synonym: "C10F18" RELATED FORMULA [ChEBI:] synonym: "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16" RELATED InChI [ChEBI:] xref: Gmelin:1438536 "Gmelin Registry Number" xref: ChemIDplus:2067113 "Beilstein Registry Number" xref: ChemIDplus:306-94-5 "CAS Registry Number" xref: NIST Chemistry WebBook:306-94-5 "CAS Registry Number" is_a: CHEBI:38824 relationship: has_parent_hydride CHEBI:38853 is_a: CHEBI:38849 [Term] id: CHEBI:38866 name: tetrafluoroethene synonym: "1,1,2,2-tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "C2F4" RELATED [IUPAC:] synonym: "F2C=CF2" RELATED [IUPAC:] synonym: "Perfluoraethylen" RELATED [ChEBI:] synonym: "TFE" RELATED [ChemIDplus:] synonym: "Tetrafluoraethen" RELATED [ChEBI:] synonym: "Tetrafluoraethylen" RELATED [ChEBI:] synonym: "perfluoroethene" RELATED [NIST Chemistry WebBook:] synonym: "perfluoroethylene" RELATED [ChemIDplus:] synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroethylene" RELATED [ChemIDplus:] synonym: "C2F4" RELATED FORMULA [ChEBI:] synonym: "F\\C(F)=C(\\F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2F4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] xref: Beilstein:1098492 "Beilstein Registry Number" xref: ChemIDplus:116-14-3 "CAS Registry Number" xref: NIST Chemistry WebBook:116-14-3 "CAS Registry Number" xref: Beilstein:1740275 "Beilstein Registry Number" xref: Gmelin:25997 "Gmelin Registry Number" is_a: CHEBI:38824 [Term] id: CHEBI:39421 name: perfluorooctane-1-sulfonic acid synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-perfluorooctanesulfonic acid" RELATED [ChemIDplus:] synonym: "PFOS" RELATED [ChemIDplus:] synonym: "heptadecafluoro-1-octanesulfonic acid" RELATED [ChemIDplus:] synonym: "perfluorooctylsulfonic acid" RELATED [ChemIDplus:] synonym: "C8HF17O3S" RELATED FORMULA [ChemIDplus:] synonym: "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/f/h26H" RELATED InChI [ChEBI:] xref: ChemIDplus:1763-23-1 "CAS Registry Number" xref: Beilstein:1813859 "Beilstein Registry Number" xref: Gmelin:580137 "Gmelin Registry Number" is_a: CHEBI:37143 is_a: CHEBI:35679 relationship: has_functional_parent CHEBI:39422 [Term] id: CHEBI:39429 name: hexafluoroacetone synonym: "(CF3)2CO" RELATED [NIST Chemistry WebBook:] synonym: "1,1,1,3,3,3-hexafluoro-2-propanone" RELATED [ChemIDplus:] synonym: "1,1,1,3,3,3-hexafluoroacetone" EXACT IUPAC_NAME [IUPAC:] synonym: "6FK" RELATED [ChemIDplus:] synonym: "hexafluoropropanone" RELATED [NIST Chemistry WebBook:] synonym: "perfluoro-2-propanone" RELATED [ChemIDplus:] synonym: "perfluoroacetone" RELATED [ChemIDplus:] synonym: "C3F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)C(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3F6O/c4-2(5,6)1(10)3(7,8)9" RELATED InChI [ChEBI:] xref: Gmelin:27263 "Gmelin Registry Number" xref: Beilstein:607236 "Beilstein Registry Number" xref: ChemIDplus:684-16-2 "CAS Registry Number" xref: NIST Chemistry WebBook:684-16-2 "CAS Registry Number" is_a: CHEBI:37143 [Term] id: CHEBI:46695 name: fluorohydrocarbons is_a: CHEBI:37143 [Term] id: CHEBI:47852 name: fluoroalcohols is_a: CHEBI:37143 [Term] id: CHEBI:48511 name: triflic acid synonym: "1,1,1-trifluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "CF3SO3H" RELATED [NIST Chemistry WebBook:] synonym: "HOTf" RELATED [ChEBI:] synonym: "TfOH" RELATED [ChEBI:] synonym: "Triflic acid" EXACT [NIST Chemistry WebBook:] synonym: "Trifluormethansulfonsaeure" RELATED [ChEBI:] synonym: "acide triflique" RELATED [ChEBI:] synonym: "acide trifluoromethanesulfonique" RELATED [ChEBI:] synonym: "perfluoromethanesulfonic acid" RELATED [ChemIDplus:] synonym: "trifluoromethane sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "trifluoromethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoromethanesulphonic acid" RELATED [ChemIDplus:] synonym: "CHF3O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/f/h5H" RELATED InChI [ChEBI:] xref: ChemIDplus:1493-13-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1493-13-6 "CAS Registry Number" xref: Beilstein:1812100 "Beilstein Registry Number" xref: Gmelin:2805 "Gmelin Registry Number" is_a: CHEBI:33424 is_a: CHEBI:37143 is_a: CHEBI:33551 relationship: is_conjugate_acid_of CHEBI:48547 [Term] id: CHEBI:48548 name: triflyl group synonym: "-SO2CF3" RELATED [ChEBI:] synonym: "Tf" RELATED [ChEBI:] synonym: "Trifluormethansulfonylgruppe" RELATED [ChEBI:] synonym: "Trifluormethansulfonylrest" RELATED [ChEBI:] synonym: "Triflylgruppe" RELATED [ChEBI:] synonym: "trifluoromethanesulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoromethylsulfonyl" RELATED [IUPAC:] synonym: "CF3O2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48511 [Term] id: CHEBI:48509 name: triflic anhydride synonym: "1,1,1-trifluoromethanesulfonic acid 1,1'-anhydride" RELATED [ChemIDplus:] synonym: "trifluoromethanesulfonic anhydride" EXACT IUPAC_NAME [IUPAC:] synonym: "C2F6O5S2" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8" RELATED InChI [ChEBI:] xref: Beilstein:1813600 "Beilstein Registry Number" xref: ChemIDplus:358-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:358-23-6 "CAS Registry Number" is_a: CHEBI:48899 relationship: has_functional_parent CHEBI:48511 [Term] id: CHEBI:48849 name: 2-fluoroacetamides is_a: CHEBI:22160 is_a: CHEBI:37143 [Term] id: CHEBI:48448 name: 2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "2-fluoro-N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48849 is_a: CHEBI:48851 [Term] id: CHEBI:48450 name: 2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873139 "Patent" is_a: CHEBI:48448 relationship: is_enantiomer_of CHEBI:48453 [Term] id: CHEBI:48453 name: 2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide" RELATED [Patent:] synonym: "2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" RELATED [ChEBI:] synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1/f/h18H" RELATED InChI [ChEBI:] xref: Patent:EP1873139 "Patent" relationship: is_enantiomer_of CHEBI:48450 is_a: CHEBI:48448 [Term] id: CHEBI:48661 name: 4-fluorophenylboronic acid synonym: "(4-fluorophenyl)boranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-fluorophenyl)boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(4-fluorophenyl)dihydroxyborane" RELATED [ChEBI:] synonym: "p-fluorobenzeneboronic acid" RELATED [ChEBI:] synonym: "p-fluorophenylboronic acid" RELATED [ChEBI:] synonym: "C6H6BFO2" RELATED FORMULA [ChEBI:] synonym: "OB(O)c1ccc(F)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H" RELATED InChI [ChEBI:] xref: Beilstein:2829653 "Beilstein Registry Number" xref: Patent:EP1849762 "Patent" relationship: has_functional_parent CHEBI:44923 is_a: CHEBI:37143 [Term] id: CHEBI:36962 name: organochalcogen compounds def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." [] synonym: "organochalcogen compound" RELATED [ChEBI:] is_a: CHEBI:33285 is_a: CHEBI:33304 [Term] id: CHEBI:36961 name: chalcocarbonic acids synonym: "chalcocarbonic acid" RELATED [ChEBI:] synonym: "chalcocarbonic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36962 [Term] id: CHEBI:28976 name: carbonic acid alt_id: CHEBI:23744 alt_id: CHEBI:3401 alt_id: CHEBI:23017 synonym: "H(2)CO(3)" RELATED [UniProt:] synonym: "H2CO3" RELATED [IUPAC:] synonym: "Koehlensaeure" RELATED [ChEBI:] synonym: "[CO(OH)2]" RELATED [IUPAC:] synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbonic acid" EXACT [KEGG COMPOUND:] synonym: "Dihydrogen carbonate" RELATED [KEGG COMPOUND:] synonym: "H2CO3" RELATED [KEGG COMPOUND:] synonym: "CH2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Gmelin:25554 "Gmelin Registry Number" xref: ChemIDplus:463-79-6 "CAS Registry Number" xref: KEGG COMPOUND:463-79-6 "CAS Registry Number" xref: KEGG COMPOUND:C01353 "KEGG COMPOUND" is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:17544 is_a: CHEBI:36961 [Term] id: CHEBI:16199 name: urea alt_id: CHEBI:9888 alt_id: CHEBI:27218 alt_id: CHEBI:15292 alt_id: CHEBI:46379 synonym: "H2NC(O)NH2" RELATED [ChEBI:] synonym: "Harnstoff" RELATED [NIST Chemistry WebBook:] synonym: "Karbamid" RELATED [ChEBI:] synonym: "carbonyldiamide" RELATED [NIST Chemistry WebBook:] synonym: "ur" RELATED [IUPAC:] synonym: "uree" RELATED [ChEBI:] synonym: "urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbamide" RELATED [KEGG COMPOUND:] synonym: "Urea" EXACT [KEGG COMPOUND:] synonym: "urea" EXACT [IntEnz:] synonym: "UREA" EXACT [MSDchem:] synonym: "CH4N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] xref: Gmelin:1378 "Gmelin Registry Number" xref: ChemIDplus:57-13-6 "CAS Registry Number" xref: NIST Chemistry WebBook:57-13-6 "CAS Registry Number" xref: Beilstein:635724 "Beilstein Registry Number" xref: KEGG COMPOUND:57-13-6 "CAS Registry Number" xref: KEGG COMPOUND:C00086 "KEGG COMPOUND" xref: UM-BBD:c0165 "UM-BBD compID" xref: MSDchem:URE "MSDchem" relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:29347 relationship: is_tautomer_of CHEBI:48376 [Term] id: CHEBI:47857 name: urea derivatives alt_id: CHEBI:27220 alt_id: CHEBI:36947 relationship: has_functional_parent CHEBI:16199 [Term] id: CHEBI:10790 name: methylenediurea synonym: "1-[(carbamoylamino)methyl]urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-methanediyldiurea" RELATED [IUPAC:] synonym: "N,N''-methylenebis(urea)" RELATED [ChemIDplus:] synonym: "N,N''-methylenediurea" EXACT IUPAC_NAME [IUPAC:] synonym: "NH2-CO-NH-CH2-NH-CO-NH2" RELATED [ChEBI:] synonym: "C3H8N4O2" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)/f/h6-7H,4-5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:13547-17-6 "CAS Registry Number" xref: Beilstein:1812254 "Beilstein Registry Number" xref: Gmelin:694187 "Gmelin Registry Number" is_a: CHEBI:47857 [Term] id: CHEBI:15569 name: N-(carboxyaminomethyl)urea alt_id: CHEBI:10837 alt_id: CHEBI:12435 alt_id: CHEBI:7095 synonym: "(carbamoylamino)methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(aminocarbonyl)amino]methylcarbamic acid" RELATED [ChEBI:] synonym: "ureidomethylcarbamic acid" RELATED [ChEBI:] synonym: "[(carbamoylamino)methyl]carbamic acid" RELATED [ChEBI:] synonym: "N-(carboxyaminomethyl)urea" EXACT [IntEnz:] synonym: "N-(Carboxyaminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCNC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/f/h5,8H,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06382 "KEGG COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:15609 name: N-(aminomethyl)urea alt_id: CHEBI:12535 alt_id: CHEBI:10873 alt_id: CHEBI:7094 synonym: "N-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(aminomethyl)urea" EXACT [IntEnz:] synonym: "1-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(Aminomethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C2H7N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/f/h5H,4H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C06383 "KEGG COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:41320 name: 1,3-diphenylurea synonym: "1,3-DIPHENYLUREA" EXACT [MSDchem:] synonym: "1,3-diphenylcarbamide" RELATED [ChemIDplus:] synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-diphenylurea" RELATED [NIST Chemistry WebBook:] synonym: "N-phenyl-N'-phenylurea" RELATED [NIST Chemistry WebBook:] synonym: "s-diphenylurea" RELATED [ChemIDplus:] synonym: "sym-diphenylurea" RELATED [NIST Chemistry WebBook:] synonym: "carbanilide" RELATED [ChemIDplus:] synonym: "diphenylcarbamide" RELATED [ChemIDplus:] synonym: "diphenylurea" RELATED [ChemIDplus:] synonym: "C13H12N2O" RELATED FORMULA [ChEBI:] synonym: "O=C(Nc1ccccc1)Nc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)/f/h14-15H" RELATED InChI [ChEBI:] xref: ChemIDplus:102-07-8 "CAS Registry Number" xref: NIST Chemistry WebBook:102-07-8 "CAS Registry Number" xref: Gmelin:143821 "Gmelin Registry Number" xref: Beilstein:782650 "Beilstein Registry Number" xref: MSDchem:BSU "MSDchem" is_a: CHEBI:47857 [Term] id: CHEBI:48347 name: triclocarban synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" RELATED [NIST Chemistry WebBook:] synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4,4'-trichloro carbanilide" RELATED [NIST Chemistry WebBook:] synonym: "3,4,4'-trichlorocarbanilide" RELATED [ChemIDplus:] synonym: "3,4,4'-trichlorodiphenylurea" RELATED [ChemIDplus:] synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus:] synonym: "Cutisan" RELATED BRAND_NAME [ChemIDplus:] synonym: "Nobacter" RELATED BRAND_NAME [NIST Chemistry WebBook:] synonym: "Solubacter" RELATED BRAND_NAME [ChemIDplus:] synonym: "TCC" RELATED [ChemIDplus:] synonym: "triclocarban" RELATED INN [ChemIDplus:] synonym: "triclocarbanum" RELATED INN [ChemIDplus:] synonym: "C13H9Cl3N2O" RELATED FORMULA [ChEBI:] synonym: "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/f/h17-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:101-20-2 "CAS Registry Number" xref: NIST Chemistry WebBook:101-20-2 "CAS Registry Number" xref: ChemIDplus:2814890 "Beilstein Registry Number" xref: Patent:GB769273 "Patent" xref: Patent:US2818390 "Patent" relationship: has_functional_parent CHEBI:41320 is_a: CHEBI:48219 is_a: CHEBI:48218 is_a: CHEBI:47857 [Term] id: CHEBI:50102 name: N-methyl-N-nitrosurea alt_id: CHEBI:50101 alt_id: CHEBI:34843 synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-nitroso-1-methylurea" RELATED [ChemIDplus:] synonym: "N-Methyl-N-nitrosoharnstoff" RELATED [ChEBI:] synonym: "N-Nitroso-N-methylharnstoff" RELATED [ChEBI:] synonym: "N-methyl-N-nitrosouree" RELATED [ChEBI:] synonym: "N-methyl-N-nitrosocarbamide" RELATED [ChemIDplus:] synonym: "N-nitroso-N-methyluree" RELATED [ChEBI:] synonym: "N-nitroso-N-methylcarbamide" RELATED [NIST Chemistry WebBook:] synonym: "N-nitroso-N-methylurea" RELATED [ChemIDplus:] synonym: "N-nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "MNU" RELATED [ChemIDplus:] synonym: "Methylnitrosoharnstoff" RELATED [ChEBI:] synonym: "NMH" RELATED [ChemIDplus:] synonym: "NMU" RELATED [ChemIDplus:] synonym: "methylnitrosouree" RELATED [ChemIDplus:] synonym: "nitrosomethylurea" RELATED [NIST Chemistry WebBook:] synonym: "Methylnitrosourea" RELATED [KEGG COMPOUND:] synonym: "N-Methyl-N-nitrosourea" RELATED [KEGG COMPOUND:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(N=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2" RELATED InChI [ChEBI:] xref: Beilstein:1756040 "Beilstein Registry Number" xref: ChemIDplus:684-93-5 "CAS Registry Number" xref: NIST Chemistry WebBook:684-93-5 "CAS Registry Number" xref: KEGG COMPOUND:684-93-5 "CAS Registry Number" xref: KEGG COMPOUND:C14595 "KEGG COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:44423 name: hydroxyurea alt_id: CHEBI:5816 alt_id: CHEBI:44420 synonym: "N-carbamoylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydroxycarbamid" RELATED [ChEBI:] synonym: "Hydroxycarbamide" RELATED [KEGG COMPOUND:] synonym: "Hydroxyharnstoff" RELATED [ChEBI:] synonym: "Hydroxyurea" EXACT [KEGG COMPOUND:] synonym: "carbamohydroxamic acid" RELATED [ChemIDplus:] synonym: "carbamohydroximic acid" RELATED [ChemIDplus:] synonym: "carbamoyl oxime" RELATED [ChemIDplus:] synonym: "carbamyl hydroxamate" RELATED [ChemIDplus:] synonym: "hydrea" RELATED [ChemIDplus:] synonym: "hydroxycarbamide" RELATED [ChemIDplus:] synonym: "oxyurea" RELATED [ChemIDplus:] synonym: "N-HYDROXYUREA" RELATED [MSDchem:] synonym: "CH4N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:127-07-1 "CAS Registry Number" xref: KEGG COMPOUND:127-07-1 "CAS Registry Number" xref: Gmelin:130423 "Gmelin Registry Number" xref: ChemIDplus:1741548 "Beilstein Registry Number" xref: KEGG COMPOUND:C07044 "KEGG COMPOUND" xref: MSDchem:NHY "MSDchem" is_a: CHEBI:47857 [Term] id: CHEBI:3423 name: carmustine synonym: "1,3-bis(2-chloroethyl)-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:] synonym: "Bicnu (TN)" RELATED [KEGG DRUG:] synonym: "Carmustine" EXACT [KEGG DRUG:] synonym: "Gliadel" RELATED [ChemIDplus:] synonym: "N,N'-Bis(2-chloroethyl)-N-nitrosourea" RELATED [ChemIDplus:] synonym: "C5H9Cl2N3O2" RELATED FORMULA [KEGG DRUG:] synonym: "ClCCNC(=O)N(CCCl)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:154-93-8 "CAS Registry Number" xref: KEGG DRUG:154-93-8 "CAS Registry Number" xref: KEGG DRUG:D00254 "KEGG DRUG" is_a: CHEBI:22333 is_a: CHEBI:47857 [Term] id: CHEBI:31654 name: gliclazide synonym: "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Gliclazide" EXACT [ChemIDplus:] synonym: "Glimicron" RELATED [ChemIDplus:] synonym: "C15H21N3O3S" RELATED FORMULA [KEGG DRUG:] synonym: "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/f/h16-17H" RELATED InChI [ChEBI:] xref: Beilstein:1657836 "Beilstein Registry Number" xref: ChemIDplus:21187-98-4 "CAS Registry Number" xref: KEGG DRUG:21187-98-4 "CAS Registry Number" xref: KEGG DRUG:D01599 "KEGG DRUG" is_a: CHEBI:35526 is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:16481 name: N-(hydroxymethyl)urea alt_id: CHEBI:12536 alt_id: CHEBI:21483 alt_id: CHEBI:7097 synonym: "(hydroxymethyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "methylol urea" RELATED [ChemIDplus:] synonym: "methylolurea" RELATED [ChemIDplus:] synonym: "mono(hydroxymethyl)urea" RELATED [ChemIDplus:] synonym: "monomethylolurea" RELATED [ChemIDplus:] synonym: "N-(hydroxymethyl)urea" EXACT [IntEnz:] synonym: "N-(Hydroxymethyl)urea" EXACT [KEGG COMPOUND:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)/f/h4H,3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1000-82-4 "CAS Registry Number" xref: Beilstein:1743129 "Beilstein Registry Number" xref: Gmelin:693876 "Gmelin Registry Number" xref: KEGG COMPOUND:C06384 "KEGG COMPOUND" is_a: CHEBI:47857 [Term] id: CHEBI:9889 name: urea-1-carboxylic acid synonym: "(aminocarbonyl)carbamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Allophanate" RELATED [KEGG COMPOUND:] synonym: "Allophanic acid" RELATED [KEGG COMPOUND:] synonym: "Urea-1-carboxylate" RELATED [KEGG COMPOUND:] synonym: "allophanic acid" RELATED [IntEnz:] synonym: "C2H4N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/f/h4,6H,3H2" RELATED InChI [ChEBI:] xref: Beilstein:1756623 "Beilstein Registry Number" xref: ChemIDplus:625-78-5 "CAS Registry Number" xref: KEGG COMPOUND:C01010 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:15832 [Term] id: CHEBI:15832 name: urea-1-carboxylate alt_id: CHEBI:27219 alt_id: CHEBI:15293 synonym: "(aminocarbonyl)carbamate" EXACT IUPAC_NAME [IUPAC:] synonym: "urea-1-carboxylate" EXACT [IntEnz:] synonym: "C2H3N2O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1/fC2H3N2O3/h4H,3H2/q-1" RELATED InChI [ChEBI:] xref: ChEBI:C01010 "KEGG COMPOUND" xref: ChEBI:c0777 "UM-BBD compID" is_a: CHEBI:47857 relationship: is_conjugate_base_of CHEBI:9889 [Term] id: CHEBI:26831 name: N,N''-sulfonyldiurea synonym: "N,N''-sulfonyldiurea" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N''-Sulfonylbisurea" RELATED [ChemIDplus:] synonym: "Sulfonylurea" RELATED [ChemIDplus:] synonym: "sulfonylurea" RELATED [ChEBI:] synonym: "C2H6N4O4S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NS(=O)(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/f/h5-6H,3-4H2" RELATED InChI [ChEBI:] xref: ChemIDplus:35507-37-0 "CAS Registry Number" is_a: CHEBI:22180 is_a: CHEBI:38038 is_a: CHEBI:47857 [Term] id: CHEBI:5383 name: glimepiride synonym: "1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea" RELATED [ChemIDplus:] synonym: "1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Amaryl" RELATED [ChemIDplus:] synonym: "Glimepiride" EXACT [KEGG COMPOUND:] synonym: "C24H34N4O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" RELATED InChI [ChEBI:] xref: ChemIDplus:93479-97-1 "CAS Registry Number" xref: KEGG COMPOUND:93479-97-1 "CAS Registry Number" xref: KEGG COMPOUND:C07669 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:28052 name: acetohexamide alt_id: CHEBI:2395 alt_id: CHEBI:22175 synonym: "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "Dymelor" RELATED [ChemIDplus:] synonym: "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea" RELATED [ChemIDplus:] synonym: "4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetohexamide" EXACT [KEGG COMPOUND:] synonym: "C15H20N2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H" RELATED InChI [ChEBI:] xref: Beilstein:2225115 "Beilstein Registry Number" xref: ChemIDplus:968-81-0 "CAS Registry Number" xref: KEGG COMPOUND:968-81-0 "CAS Registry Number" xref: KEGG COMPOUND:C06806 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:36957 name: selenourea synonym: "2-selenourea" RELATED [ChemIDplus:] synonym: "H2NC(Se)NH2" RELATED [ChEBI:] synonym: "Selenoharnstoff" RELATED [ChEBI:] synonym: "carbamimidoselenoic acid" RELATED [NIST Chemistry WebBook:] synonym: "selenourea" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4N2Se" RELATED FORMULA [ChEBI:] synonym: "NC(N)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2Se/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] xref: Beilstein:1734744 "Beilstein Registry Number" xref: Gmelin:239756 "Gmelin Registry Number" xref: ChemIDplus:630-10-4 "CAS Registry Number" xref: NIST Chemistry WebBook:630-10-4 "CAS Registry Number" relationship: has_functional_parent CHEBI:16199 is_a: CHEBI:47857 [Term] id: CHEBI:36946 name: thiourea alt_id: CHEBI:29331 alt_id: CHEBI:35015 alt_id: CHEBI:46065 synonym: "2-thiourea" RELATED [ChemIDplus:] synonym: "Thiocarbamid" RELATED [ChEBI:] synonym: "Thioharnstoff" RELATED [ChEBI:] synonym: "Thiokarbamid" RELATED [ChEBI:] synonym: "carbonothioic diamide" RELATED [IUPAC:] synonym: "thiocarbamide" RELATED [NIST Chemistry WebBook:] synonym: "thiocarbonic acid diamide" RELATED [ChemIDplus:] synonym: "H2NC(S)NH2" RELATED [ChEBI:] synonym: "thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "tu" RELATED [IUPAC:] synonym: "Thiourea" EXACT [KEGG COMPOUND:] synonym: "THIOUREA" EXACT [MSDchem:] synonym: "CH4N2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" RELATED InChI [ChEBI:] xref: Gmelin:1604 "Gmelin Registry Number" xref: Beilstein:605327 "Beilstein Registry Number" xref: ChemIDplus:62-56-6 "CAS Registry Number" xref: NIST Chemistry WebBook:62-56-6 "CAS Registry Number" xref: KEGG COMPOUND:62-56-6 "CAS Registry Number" xref: KEGG COMPOUND:C14415 "KEGG COMPOUND" xref: MSDchem:TOU "MSDchem" relationship: has_functional_parent CHEBI:36958 relationship: has_functional_parent CHEBI:16199 is_a: CHEBI:47857 [Term] id: CHEBI:34391 name: (4-bromophenyl)thiourea synonym: "(4-bromophenyl)thiourea" EXACT [ChemIDplus:] synonym: "1-(4-bromophenyl)thiourea" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(p-bromophenyl)-2-thiourea" RELATED [ChemIDplus:] synonym: "4-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "4-bromophenyl thiourea" RELATED [ChemIDplus:] synonym: "p-bromophenylthiourea" RELATED [ChemIDplus:] synonym: "N-p-Bromophenylthiourea" RELATED [KEGG COMPOUND:] synonym: "C7H7BrN2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=S)Nc1ccc(Br)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2361884 "Beilstein Registry Number" xref: ChemIDplus:2646-30-2 "CAS Registry Number" xref: KEGG COMPOUND:C14644 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:36946 [Term] id: CHEBI:5441 name: glyburide synonym: "1-((p-(2-(5-Chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "1-(p-(2-(5-Chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus:] synonym: "5-Chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" RELATED [ChemIDplus:] synonym: "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glibenclamide" RELATED [KEGG COMPOUND:] synonym: "Glyburide" EXACT [KEGG COMPOUND:] synonym: "C23H28ClN3O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(Cl)C=C1C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" RELATED InChI [ChEBI:] xref: ChemIDplus:10238-21-8 "CAS Registry Number" xref: KEGG COMPOUND:10238-21-8 "CAS Registry Number" xref: Beilstein:2230085 "Beilstein Registry Number" xref: KEGG COMPOUND:C07022 "KEGG COMPOUND" is_a: CHEBI:35526 is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:27999 name: tolbutamide alt_id: CHEBI:27019 alt_id: CHEBI:9616 synonym: "1-Butyl-3-(p-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-Butyl-3-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "1-Butyl-3-tosylurea" RELATED [ChemIDplus:] synonym: "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-Methylphenylsulfonyl)-N'-butylurea" RELATED [ChemIDplus:] synonym: "N-Butyl-N'-(4-methylphenylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-Butyl-N'-(p-tolylsulfonyl)urea" RELATED [ChemIDplus:] synonym: "N-n-Butyl-N'-tosylurea" RELATED [ChemIDplus:] synonym: "Orinase (TN)" RELATED [KEGG DRUG:] synonym: "Tolbutamide" EXACT [KEGG COMPOUND:] synonym: "C12H18N2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H" RELATED InChI [ChEBI:] xref: KEGG DRUG:D00380 "KEGG DRUG" xref: KEGG COMPOUND:64-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C07148 "KEGG COMPOUND" is_a: CHEBI:35358 is_a: CHEBI:47857 [Term] id: CHEBI:38214 name: monuron synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "3-(4-chlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" RELATED [IUPAC:] synonym: "CMU" RELATED [NIST Chemistry WebBook:] synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" RELATED [NIST Chemistry WebBook:] synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" RELATED [ChemIDplus:] synonym: "C9H11ClN2O" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)C(=O)Nc1ccc(Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:150-68-5 "CAS Registry Number" xref: NIST Chemistry WebBook:150-68-5 "CAS Registry Number" xref: Beilstein:2097922 "Beilstein Registry Number" is_a: CHEBI:24527 is_a: CHEBI:47857 [Term] id: CHEBI:30837 name: allantoic acid alt_id: CHEBI:2593 alt_id: CHEBI:22353 synonym: "bis(carbamoylamino)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(aminocarbonyl)amino]acetic acid" RELATED [ChEBI:] synonym: "diureidoacetic acid" RELATED [ChemIDplus:] synonym: "Allantoic acid" EXACT [KEGG COMPOUND:] synonym: "C4H8N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(NC(N)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" RELATED InChI [ChEBI:] xref: Beilstein:1790227 "Beilstein Registry Number" xref: Gmelin:240954 "Gmelin Registry Number" xref: ChemIDplus:99-16-1 "CAS Registry Number" xref: KEGG COMPOUND:99-16-1 "CAS Registry Number" xref: KEGG COMPOUND:C00499 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_conjugate_acid_of CHEBI:17536 [Term] id: CHEBI:17536 name: allantoate alt_id: CHEBI:22352 alt_id: CHEBI:13760 synonym: "bis(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "bis[(aminocarbonyl)amino]acetate" RELATED [ChEBI:] synonym: "diureidoacetate" RELATED [ChEBI:] synonym: "allantoate" EXACT [IntEnz:] synonym: "C4H6N4O4" RELATED FORMULA [ChEBI:] synonym: "C4H7N4O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(NC(N)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1" RELATED InChI [ChEBI:] xref: ChEBI:C00499 "KEGG COMPOUND" is_a: CHEBI:47857 relationship: is_conjugate_base_of CHEBI:30837 [Term] id: CHEBI:39416 name: N-benzoylurea synonym: "1-Benzoylurea" RELATED [ChemIDplus:] synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(aminocarbonyl)benzamide" RELATED [ChemIDplus:] synonym: "Benzoylurea" RELATED [ChemIDplus:] synonym: "C8H8N2O2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)/f/h10H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:2045538 "Beilstein Registry Number" xref: ChemIDplus:614-22-2 "CAS Registry Number" is_a: CHEBI:47857 [Term] id: CHEBI:38494 name: benzoylurea insecticide synonym: "benzoylurea insecticides" RELATED [ChEBI:] is_a: CHEBI:39379 relationship: has_functional_parent CHEBI:39416 [Term] id: CHEBI:39375 name: flucycloxuron synonym: "N-({4-[({[(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Flucycloxuron" EXACT [ChemIDplus:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(CON=C(C3CC3)c4ccc(Cl)cc4)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/f/h29-30H" RELATED InChI [ChEBI:] xref: ChemIDplus:113036-88-7 "CAS Registry Number" is_a: CHEBI:39316 is_a: CHEBI:38494 [Term] id: CHEBI:39376 name: (E)-flucycloxuron synonym: "N-({4-[({[(1E)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(CO\\N=C(/C3CC3)c4ccc(Cl)cc4)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+/f/h29-30H" RELATED InChI [ChEBI:] is_a: CHEBI:39375 [Term] id: CHEBI:39377 name: (Z)-flucycloxuron synonym: "N-({4-[({[(1Z)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C25H20ClF2N3O3" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(CO\\N=C(\\C3CC3)c4ccc(Cl)cc4)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-/f/h29-30H" RELATED InChI [ChEBI:] is_a: CHEBI:39375 [Term] id: CHEBI:39384 name: lufenuron synonym: "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Fluphenacur" RELATED [ChemIDplus:] synonym: "Lufenuron" EXACT [ChemIDplus:] synonym: "C17H8Cl2F8N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/f/h28-29H" RELATED InChI [ChEBI:] xref: ChemIDplus:103055-07-8 "CAS Registry Number" xref: Beilstein:8398291 "Beilstein Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:39385 name: novaluron synonym: "N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "Novaluron" EXACT [ChemIDplus:] synonym: "Rimon" RELATED [ChemIDplus:] synonym: "C17H9ClF8N2O4" RELATED FORMULA [ChEBI:] synonym: "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/f/h27-28H" RELATED InChI [ChEBI:] xref: ChemIDplus:116714-46-6 "CAS Registry Number" xref: Beilstein:5465888 "Beilstein Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:39386 name: noviflumuron synonym: "N-({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "N-{[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Noviflumuron" EXACT [ChemIDplus:] synonym: "C17H7Cl2F9N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/f/h29-30H" RELATED InChI [ChEBI:] xref: ChemIDplus:121451-02-3 "CAS Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:39387 name: teflubenzuron synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus:] synonym: "N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [IUPAC:] synonym: "Teflubenzuron" EXACT [ChemIDplus:] synonym: "C14H6Cl2F4N2O2" RELATED FORMULA [ChEBI:] synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/f/h21-22H" RELATED InChI [ChEBI:] xref: Beilstein:8229925 "Beilstein Registry Number" xref: ChemIDplus:83121-18-0 "CAS Registry Number" xref: ChemIDplus:99039-56-2 "CAS Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:39388 name: triflumuron synonym: "1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea" RELATED [ChemIDplus:] synonym: "2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide" RELATED [IUPAC:] synonym: "2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Triflumuron" EXACT [ChemIDplus:] synonym: "C15H10ClF3N2O3" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/f/h20-21H" RELATED InChI [ChEBI:] xref: ChemIDplus:2776684 "Beilstein Registry Number" xref: ChemIDplus:64628-44-0 "CAS Registry Number" is_a: CHEBI:38494 [Term] id: CHEBI:36954 name: condensed ureas relationship: has_functional_parent CHEBI:16199 [Term] id: CHEBI:18138 name: biuret alt_id: CHEBI:13916 alt_id: CHEBI:22903 alt_id: CHEBI:3135 synonym: "(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "2-imidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "allophanamide" RELATED [ChemIDplus:] synonym: "carbamoylurea" RELATED [ChemIDplus:] synonym: "dicarbonimidic diamide" RELATED [NIST Chemistry WebBook:] synonym: "imidodicarbonic diamide" RELATED [NIST Chemistry WebBook:] synonym: "ureidoformamide" RELATED [ChemIDplus:] synonym: "biuret" EXACT [IntEnz:] synonym: "carbamoylurea" RELATED [ChEBI:] synonym: "Biuret" EXACT [KEGG COMPOUND:] synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:108-19-0 "CAS Registry Number" xref: Beilstein:1703510 "Beilstein Registry Number" xref: Gmelin:49702 "Gmelin Registry Number" xref: ChemIDplus:108-19-0 "CAS Registry Number" xref: UM-BBD:c0164 "UM-BBD compID" xref: KEGG COMPOUND:108-19-0 "CAS Registry Number" xref: KEGG COMPOUND:C06555 "KEGG COMPOUND" is_a: CHEBI:36954 [Term] id: CHEBI:36955 name: triuret synonym: "2,4-diimidotricarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-bis(aminocarbonyl)urea" RELATED [ChemIDplus:] synonym: "carbonyldiurea" RELATED [ChemIDplus:] synonym: "dicarbamylurea" RELATED [ChemIDplus:] synonym: "diimidotricarbonic diamide" RELATED [ChemIDplus:] synonym: "tricarbonodiimidic diamide" RELATED [ChEBI:] synonym: "triuret" EXACT [IUPAC:] synonym: "C3H6N4O3" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)/f/h6-7H,4-5H2" RELATED InChI [ChEBI:] xref: Beilstein:1775136 "Beilstein Registry Number" xref: Gmelin:240703 "Gmelin Registry Number" xref: ChemIDplus:556-99-0 "CAS Registry Number" is_a: CHEBI:36954 [Term] id: CHEBI:36956 name: tetrauret synonym: "2,4,6-triimidotetracarbonic diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(aminocarbonyl)tricarbonodiimidic diamide" RELATED [IUPAC:] synonym: "tetrauret" EXACT [IUPAC:] synonym: "C4H7N5O4" RELATED FORMULA [ChEBI:] synonym: "NC(=O)NC(=O)NC(=O)NC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)/f/h7-9H,5-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1728076 "Beilstein Registry Number" is_a: CHEBI:36954 [Term] id: CHEBI:48231 name: [amino(hydroxy)methylidene]amino group synonym: "2-isoureido" RELATED [IUPAC:] synonym: "-N=C(OH)-NH2" RELATED [IUPAC:] synonym: "H2N-C(OH)=N-" RELATED [IUPAC:] synonym: "[amino(hydroxy)methylidene]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3N2O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16199 relationship: is_tautomer_of CHEBI:48349 relationship: is_tautomer_of CHEBI:48350 [Term] id: CHEBI:32285 name: ((13)C)urea synonym: "((13)C)urea" EXACT IUPAC_NAME [IUPAC:] synonym: "Helicosol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Urea (13C)" RELATED [KEGG DRUG:] synonym: "Urea C13" RELATED [KEGG DRUG:] synonym: "CH4N2O" RELATED FORMULA [KEGG DRUG:] synonym: "N[13C](N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1/f/h2-3H2" RELATED InChI [ChEBI:] xref: Beilstein:1700364 "Beilstein Registry Number" xref: Gmelin:239595 "Gmelin Registry Number" xref: KEGG DRUG:D01749 "KEGG DRUG" is_a: CHEBI:16199 [Term] id: CHEBI:31291 name: bismuth subcarbonate synonym: "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane" RELATED [IUPAC:] synonym: "2,4-dioxa-1,5-dibismapentane-1,3,5-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth subcarbonate" EXACT [ChemIDplus:] synonym: "dibismuth carbonate dioxide" RELATED [ChemIDplus:] synonym: "O=[Bi]OC(=O)O[Bi]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2/fCO3.2Bi.2O/q-2;2m;;" RELATED InChI [ChEBI:] xref: Gmelin:1473121 "Gmelin Registry Number" xref: ChemIDplus:5892-10-4 "CAS Registry Number" xref: KEGG DRUG:D01757 "KEGG DRUG" relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:37384 [Term] id: CHEBI:23016 name: carbonates relationship: has_functional_parent CHEBI:28976 is_a: CHEBI:36963 [Term] id: CHEBI:46721 name: carbonate salts is_a: CHEBI:23016 [Term] id: CHEBI:46720 name: carbonate minerals is_a: CHEBI:46662 is_a: CHEBI:46721 [Term] id: CHEBI:46719 name: calcite is_a: CHEBI:3311 is_a: CHEBI:46720 [Term] id: CHEBI:3311 name: calcium carbonate synonym: "CaCO3" RELATED [IUPAC:] synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:] synonym: "Kalziumkarbonat" RELATED [ChEBI:] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChEBI:] synonym: "CCaO3" RELATED FORMULA [ChEBI:] synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Ca/q-2;m" RELATED InChI [ChEBI:] xref: ChemIDplus:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:471-34-1 "CAS Registry Number" xref: NIST Chemistry WebBook:471-34-1 "CAS Registry Number" xref: KEGG COMPOUND:C08129 "KEGG COMPOUND" is_a: CHEBI:35156 is_a: CHEBI:46721 [Term] id: CHEBI:6504 name: lithium carbonate synonym: "Li2CO3" RELATED [IUPAC:] synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:] synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus:] synonym: "dilithium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CLi2O3" RELATED FORMULA [ChEBI:] synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Li+].[Li+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" RELATED InChI [ChEBI:] xref: Gmelin:1123452 "Gmelin Registry Number" xref: Gmelin:23965 "Gmelin Registry Number" xref: Beilstein:3999191 "Beilstein Registry Number" xref: ChemIDplus:554-13-2 "CAS Registry Number" xref: KEGG COMPOUND:554-13-2 "CAS Registry Number" xref: NIST Chemistry WebBook:554-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C07964 "KEGG COMPOUND" is_a: CHEBI:35477 is_a: CHEBI:35478 is_a: CHEBI:46721 [Term] id: CHEBI:31793 name: magnesium carbonate synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:] synonym: "Magnesium carbonate anhydrous" RELATED [KEGG COMPOUND:] synonym: "Magnesiumkarbonat" RELATED [ChEBI:] synonym: "MgCO3" RELATED [IUPAC:] synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CMgO3" RELATED FORMULA [ChEBI:] synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Mg/q-2;m" RELATED InChI [ChEBI:] xref: ChemIDplus:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:546-93-0 "CAS Registry Number" xref: NIST Chemistry WebBook:546-93-0 "CAS Registry Number" xref: KEGG COMPOUND:C12893 "KEGG COMPOUND" is_a: CHEBI:33975 is_a: CHEBI:46721 [Term] id: CHEBI:29377 name: sodium carbonate synonym: "Na2CO3" RELATED [IUPAC:] synonym: "Natriumkarbonat" RELATED [ChEBI:] synonym: "disodium carbonate" RELATED [NIST Chemistry WebBook:] synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CNa2O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/fCO3.2Na/q-2;2m" RELATED InChI [ChEBI:] xref: ChemIDplus:497-19-8 "CAS Registry Number" xref: NIST Chemistry WebBook:497-19-8 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:46721 [Term] id: CHEBI:36960 name: carbonothioic acid synonym: "H2CO2S" RELATED [IUPAC:] synonym: "carbonothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarbonic acid" RELATED [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] is_a: CHEBI:35605 is_a: CHEBI:36961 [Term] id: CHEBI:36958 name: carbonothioic O,O-acid synonym: "HO-CS-OH" RELATED [IUPAC:] synonym: "[C(OH)2S]" RELATED [ChEBI:] synonym: "carbonothioic O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "OC(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O2S/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Gmelin:100754 "Gmelin Registry Number" xref: Beilstein:1847283 "Beilstein Registry Number" is_a: CHEBI:36960 relationship: is_tautomer_of CHEBI:36959 [Term] id: CHEBI:36959 name: carbonothioic O,S-acid synonym: "HO-CO-SH" RELATED [IUPAC:] synonym: "[CO(OH)(SH)]" RELATED [ChEBI:] synonym: "carbonothioic O,S-acid" EXACT [IUPAC:] synonym: "carbonothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2O2S" RELATED FORMULA [ChEBI:] synonym: "OC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O2S/c2-1(3)4/h4H,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] is_a: CHEBI:36960 relationship: is_tautomer_of CHEBI:36958 [Term] id: CHEBI:36964 name: carbonodithioic acid synonym: "H2COS2" RELATED [IUPAC:] synonym: "carbonodithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiocarbonic acid" RELATED [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36961 [Term] id: CHEBI:36965 name: carbonodithioic O,S-acid synonym: "HO-CS-SH" RELATED [IUPAC:] synonym: "[C(OH)S(SH)]" RELATED [ChEBI:] synonym: "carbonodithioic O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidosulfanidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "OC(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:1734863 "Beilstein Registry Number" is_a: CHEBI:36964 relationship: is_tautomer_of CHEBI:36966 [Term] id: CHEBI:36966 name: carbonodithioic S,S-acid synonym: "HS-CO-SH" RELATED [IUPAC:] synonym: "[CO(SH)2]" RELATED [ChEBI:] synonym: "carbonodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CH2OS2" RELATED FORMULA [ChEBI:] synonym: "SC(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h3-4H" RELATED InChI [ChEBI:] xref: Gmelin:558373 "Gmelin Registry Number" is_a: CHEBI:36964 relationship: is_tautomer_of CHEBI:36965 [Term] id: CHEBI:36967 name: carbonotrithioic acid synonym: "H2CS3" RELATED [IUPAC:] synonym: "HS-CS-SH" RELATED [IUPAC:] synonym: "[CS(SH)2]" RELATED [ChEBI:] synonym: "carbonotrithioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "trithiocarbonic acid" RELATED [ChemIDplus:] synonym: "CH2S3" RELATED FORMULA [ChEBI:] synonym: "SC(S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:1734864 "Beilstein Registry Number" xref: ChemIDplus:594-08-1 "CAS Registry Number" is_a: CHEBI:36961 [Term] id: CHEBI:36968 name: carbonotriselenoic acid synonym: "H2CSe3" RELATED [IUPAC:] synonym: "HSe-CSe-SeH" RELATED [IUPAC:] synonym: "[CSe(SeH)2]" RELATED [ChEBI:] synonym: "carbonotriselenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "selenidodiselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "triselenocarbonic acid" RELATED [IUPAC:] synonym: "CH2Se3" RELATED FORMULA [ChEBI:] synonym: "[SeH]C([SeH])=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2Se3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:1847376 "Beilstein Registry Number" is_a: CHEBI:36961 [Term] id: CHEBI:33261 name: organosulfur compounds alt_id: CHEBI:25714 alt_id: CHEBI:23010 def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." [] synonym: "organosulfur compound" RELATED [ChEBI:] is_a: CHEBI:36962 is_a: CHEBI:26835 [Term] id: CHEBI:22326 name: alkyl sulfenates is_a: CHEBI:33261 [Term] id: CHEBI:16385 name: organic sulfides alt_id: CHEBI:13694 alt_id: CHEBI:26960 alt_id: CHEBI:9340 def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." [] synonym: "RSR" RELATED [IUPAC:] synonym: "sulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "thioethers" RELATED [IUPAC:] synonym: "thioether" RELATED [IntEnz:] synonym: "Sulfide" RELATED [KEGG COMPOUND:] synonym: "Thioether" RELATED [KEGG COMPOUND:] synonym: "SR2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00297 "KEGG COMPOUND" is_a: CHEBI:33261 is_a: CHEBI:26822 [Term] id: CHEBI:35683 name: aryl sulfides synonym: "aryl sulfide" RELATED [ChEBI:] is_a: CHEBI:16385 [Term] id: CHEBI:3131 name: bithionol synonym: "2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide" RELATED [ChemIDplus:] synonym: "2,2'-Thiobis(4,6-dichlorophenol)" RELATED [ChEBI:] synonym: "2,2'-sulfanediylbis(4,6-dichlorophenol)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Hydroxy-3,5-dichlorophenyl sulfide" RELATED [ChemIDplus:] synonym: "Bis(3,5-dichloro-2-hydroxyphenyl) sulfide" RELATED [ChemIDplus:] synonym: "Bithin" RELATED [NIST Chemistry WebBook:] synonym: "Bithionol" EXACT [KEGG COMPOUND:] synonym: "Bithionol sulfide" RELATED [ChemIDplus:] synonym: "C12H6Cl4O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H" RELATED InChI [ChEBI:] xref: Beilstein:2003535 "Beilstein Registry Number" xref: ChemIDplus:97-18-7 "CAS Registry Number" xref: KEGG COMPOUND:97-18-7 "CAS Registry Number" xref: NIST Chemistry WebBook:97-18-7 "CAS Registry Number" xref: KEGG COMPOUND:C07967 "KEGG COMPOUND" xref: KEGG DRUG:D00802 "KEGG DRUG" is_a: CHEBI:35683 is_a: CHEBI:35684 is_a: CHEBI:33286 [Term] id: CHEBI:38959 name: diphenyl sulfide synonym: "(Phenylsulfanyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-Thiobis(benzene)" RELATED [ChemIDplus:] synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Diphenyl monosulfide" RELATED [ChemIDplus:] synonym: "Diphenyl sulphide" RELATED [ChemIDplus:] synonym: "Diphenyl thioether" RELATED [ChemIDplus:] synonym: "Diphenylmercaptan" RELATED [ChemIDplus:] synonym: "Diphenylthiamethane" RELATED [ChemIDplus:] synonym: "Phenyl sulfide" RELATED [ChemIDplus:] synonym: "Phenylthiobenzene" RELATED [ChemIDplus:] synonym: "C12H10S" RELATED FORMULA [ChemIDplus:] synonym: "S(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:139-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:139-66-2 "CAS Registry Number" xref: Beilstein:1907932 "Beilstein Registry Number" is_a: CHEBI:35683 [Term] id: CHEBI:22327 name: alkyl sulfides is_a: CHEBI:16385 [Term] id: CHEBI:23996 name: ethyl sulfides is_a: CHEBI:22327 [Term] id: CHEBI:27710 name: Diethyl sulfide alt_id: CHEBI:4526 alt_id: CHEBI:23710 synonym: "CCSCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:23996 [Term] id: CHEBI:25260 name: methyl sulfides is_a: CHEBI:22327 [Term] id: CHEBI:17437 name: dimethyl sulfide alt_id: CHEBI:23800 alt_id: CHEBI:14168 alt_id: CHEBI:14175 alt_id: CHEBI:44169 alt_id: CHEBI:4611 synonym: "(methylsulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-thiapropane" RELATED [ChemIDplus:] synonym: "[SMe2]" RELATED [MolBase:] synonym: "dimethyl sulphide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulfide" EXACT [IntEnz:] synonym: "dimethylsulfide" RELATED [IntEnz:] synonym: "(METHYLSULFANYL)METHANE" RELATED [MSDchem:] synonym: "Dimethyl sulfide" EXACT [KEGG COMPOUND:] synonym: "Methyl sulfide" RELATED [KEGG COMPOUND:] synonym: "Methyl thioether" RELATED [KEGG COMPOUND:] synonym: "C2H6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6S/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1696847 "Beilstein Registry Number" xref: MolBase:1888 "MolBase" xref: ChemIDplus:75-18-3 "CAS Registry Number" xref: NIST Chemistry WebBook:75-18-3 "CAS Registry Number" xref: ChEBI:c0237 "UM-BBD compID" xref: MSDchem:MSM "MSDchem" xref: KEGG COMPOUND:75-18-3 "CAS Registry Number" xref: KEGG COMPOUND:C00580 "KEGG COMPOUND" is_a: CHEBI:25260 [Term] id: CHEBI:46972 name: sulfanediylbis(methylene) group synonym: "-CH2-S-CH2-" RELATED [IUPAC:] synonym: "sulfanediylbis(methylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanediyldimethylene" RELATED [IUPAC:] synonym: "C2H4S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17437 [Term] id: CHEBI:38996 name: 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide synonym: "2-((2-Hydroxyethyl)thio)-N-methylpropionamide" RELATED [ChemIDplus:] synonym: "2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)C(C)SCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/f/h7H" RELATED InChI [ChEBI:] xref: Beilstein:2431384 "Beilstein Registry Number" xref: ChemIDplus:36585-12-3 "CAS Registry Number" is_a: CHEBI:29347 is_a: CHEBI:22327 [Term] id: CHEBI:33551 name: organosulfonic acids def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon." [] synonym: "organosulfonic acid" RELATED [ChEBI:] synonym: "sulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33552 is_a: CHEBI:33261 [Term] id: CHEBI:47901 name: alkanesulfonic acids alt_id: CHEBI:33553 alt_id: CHEBI:13809 def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group." [] synonym: "alkanesulfonic acid" RELATED [IntEnz:] synonym: "alkylsulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 [Term] id: CHEBI:27376 name: methanesulfonic acid alt_id: CHEBI:6813 synonym: "Methansulfonsaeure" RELATED [ChEBI:] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "methylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Methanesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Beilstein:1446024 "Beilstein Registry Number" xref: Gmelin:1681 "Gmelin Registry Number" xref: ChemIDplus:75-75-2 "CAS Registry Number" xref: NIST Chemistry WebBook:75-75-2 "CAS Registry Number" xref: KEGG COMPOUND:75-75-2 "CAS Registry Number" xref: KEGG COMPOUND:C11145 "KEGG COMPOUND" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:25224 [Term] id: CHEBI:48544 name: methanesulfonates relationship: has_functional_parent CHEBI:27376 [Term] id: CHEBI:38037 name: methanesulfonate salts is_a: CHEBI:48544 [Term] id: CHEBI:24624 name: hycanthone methanesulfonate is_a: CHEBI:22333 is_a: CHEBI:38037 [Term] id: CHEBI:3182 name: bromocriptine methanesulfonate synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate" RELATED [IUPAC:] synonym: "2-bromo-alpha-ergocryptine mesylate" RELATED [ChemIDplus:] synonym: "Parlodel" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Pravidel" RELATED BRAND_NAME [ChemIDplus:] synonym: "bromocriptine mesilate" RELATED [KEGG DRUG:] synonym: "bromocriptine mesylate" RELATED [ChemIDplus:] synonym: "C32H40BrN5O5.CH4O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C33H44BrN5O8S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]5(O[C@]6(O)N([C@@H](CC(C)C)C(=O)N7CCC[C@@]67[H])C5=O)C(C)C)c34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1/f/h35H;2H" RELATED InChI [ChEBI:] xref: ChemIDplus:22260-51-1 "CAS Registry Number" xref: Beilstein:6048116 "Beilstein Registry Number" xref: KEGG DRUG:D00780 "KEGG DRUG" is_a: CHEBI:38037 is_a: CHEBI:48407 [Term] id: CHEBI:48409 name: eprosartan methanesulfonate synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate" RELATED [ChemIDplus:] synonym: "(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate" RELATED [ChemIDplus:] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Teveten" RELATED BRAND_NAME [KEGG DRUG:] synonym: "eprosartan mesylate" RELATED [ChemIDplus:] synonym: "C23H24N2O4S.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C24H28N2O7S2" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc3ccc(cc3)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;/f/h26,28H;2H" RELATED InChI [ChEBI:] xref: ChemIDplus:144143-96-4 "CAS Registry Number" xref: Beilstein:9889741 "Beilstein Registry Number" xref: KEGG DRUG:D02082 "KEGG DRUG" is_a: CHEBI:35674 is_a: CHEBI:38037 [Term] id: CHEBI:31690 name: imatinib methanesulfonate synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Gleevec" RELATED BRAND_NAME [DrugBank:] synonym: "Glivec" RELATED BRAND_NAME [DrugBank:] synonym: "imatinib mesilate" RELATED INN [DrugBank:] synonym: "imatinib mesylate" RELATED [KEGG DRUG:] synonym: "imatinib methansulfonate" RELATED [DrugBank:] synonym: "C29H31N7O.CH4O3S" RELATED FORMULA [KEGG DRUG:] synonym: "C30H35N7O4S" RELATED FORMULA [ChEBI:] synonym: "CS(O)(=O)=O.CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)-c5cccnc5)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)/f/h32,34H;2H" RELATED InChI [ChEBI:] xref: Beilstein:10229624 "Beilstein Registry Number" xref: ChemIDplus:220127-57-1 "CAS Registry Number" xref: KEGG DRUG:220127-57-1 "CAS Registry Number" xref: KEGG DRUG:D01441 "KEGG DRUG" xref: DrugBank:DB00619 "DrugBank" xref: Patent:WO2004106326 "Patent" xref: Patent:WO9903854 "Patent" is_a: CHEBI:35610 is_a: CHEBI:38037 [Term] id: CHEBI:50194 name: pefloxacin mesylate synonym: "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Pefloxacin methanesulfonate" RELATED [DrugBank:] synonym: "Perti" RELATED BRAND_NAME [ChEBI:] synonym: "pefloxacin mesilate" RELATED INN [ChEBI:] synonym: "C17H20FN3O3.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C18H24FN3SO6" RELATED FORMULA [ChEBI:] synonym: "[H+].CS([O-])(=O)=O.CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)/fC17H20FN3O3.CH3O3S.H/h23H;;/q;-1;+1" RELATED InChI [ChEBI:] xref: Beilstein:4092574 "Beilstein Registry Number" xref: ChemIDplus:70458-95-6 "CAS Registry Number" xref: KEGG DRUG:D02307 "KEGG DRUG" xref: DrugBank:DB00487 "DrugBank" is_a: CHEBI:36047 is_a: CHEBI:38037 [Term] id: CHEBI:31460 name: deferoxamine mesylate synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "Deferoxamine B mesylate" RELATED [ChemIDplus:] synonym: "Deferoxamine mesylate" EXACT [ChemIDplus:] synonym: "Deferoxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "Desferal" RELATED BRAND_NAME [DrugBank:] synonym: "Desferin" RELATED BRAND_NAME [DrugBank:] synonym: "Desferrioxamine mesylate" RELATED [ChemIDplus:] synonym: "Desferrioxamine methanesulfonate" RELATED [ChemIDplus:] synonym: "C25H48N6O8.CH4SO3" RELATED FORMULA [KEGG DRUG:] synonym: "C26H52N6SO11" RELATED FORMULA [ChEBI:] synonym: "[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/fC25H48N6O8.CH3O3S.H/h27-28H;;/q;-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:138-14-7 "CAS Registry Number" xref: Beilstein:6047788 "Beilstein Registry Number" xref: KEGG DRUG:D01186 "KEGG DRUG" xref: DrugBank:DB00746 "DrugBank" is_a: CHEBI:38157 is_a: CHEBI:50247 is_a: CHEBI:38037 [Term] id: CHEBI:4356 name: deferoxamine synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "DFO" RELATED [DrugBank:] synonym: "Deferoxamin" RELATED [DrugBank:] synonym: "Deferrioxamine" RELATED [DrugBank:] synonym: "Desferrioxamine" RELATED [DrugBank:] synonym: "N-Benzoylferrioxamine B" RELATED [DrugBank:] synonym: "deferoxamine" RELATED INN [ChEBI:] synonym: "deferoxamine" RELATED INN [ChemIDplus:] synonym: "deferoxaminum" RELATED INN [ChEBI:] synonym: "C25H48N6O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/f/h27-28H" RELATED InChI [ChEBI:] xref: Beilstein:2514118 "Beilstein Registry Number" xref: ChemIDplus:70-51-9 "CAS Registry Number" xref: Patent:BE609053 "Patent" xref: KEGG COMPOUND:C06940 "KEGG COMPOUND" xref: KEGG DRUG:D03670 "KEGG DRUG" xref: DrugBank:DB00746 "DrugBank" relationship: is_part_of CHEBI:31460 is_a: CHEBI:37622 [Term] id: CHEBI:43043 name: hexadecane-1-sulfonic acid alt_id: CHEBI:43039 alt_id: CHEBI:32912 synonym: "1-HEXADECANOSULFONIC ACID" RELATED [MSDchem:] synonym: "1-hexadecanesulfonic acid" RELATED [ChemIDplus:] synonym: "cetylsulfonic acid" RELATED [ChemIDplus:] synonym: "hexadecane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecane-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "C16H34O3S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/f/h17H" RELATED InChI [ChEBI:] xref: MSDchem:HDS "MSDchem" xref: Beilstein:1789439 "Beilstein Registry Number" xref: ChemIDplus:6140-88-1 "CAS Registry Number" is_a: CHEBI:47901 relationship: is_conjugate_acid_of CHEBI:32913 [Term] id: CHEBI:43275 name: hexadecane-1-sulfonyl fluoride alt_id: CHEBI:32911 alt_id: CHEBI:43273 synonym: "1-hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "hexadecane-1-sulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexadecanesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "1-HEXADECYLSULFONYL FLUORIDE" RELATED [MSDchem:] synonym: "C16H33FO2S" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:4411921 "Beilstein Registry Number" xref: ChemIDplus:86855-26-7 "CAS Registry Number" xref: MSDchem:HSF "MSDchem" relationship: has_functional_parent CHEBI:43043 is_a: CHEBI:38110 [Term] id: CHEBI:38112 name: phenylmethanesulfonic acid is_a: CHEBI:47901 [Term] id: CHEBI:8102 name: phenylmethanesulfonyl fluoride synonym: "alpha-toluenesulfonyl fluoride" RELATED [ChemIDplus:] synonym: "alpha-toluenesulphonyl fluoride" RELATED [ChemIDplus:] synonym: "Benzenemethanesulfonyl fluoride" RELATED [KEGG COMPOUND:] synonym: "PMSF" RELATED [KEGG COMPOUND:] synonym: "Phenylmethanesulfonyl fluoride" EXACT [KEGG COMPOUND:] synonym: "phenylmethanesulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylmethylsulfonyl fluoride" RELATED [ChemIDplus:] synonym: "C7H7FO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "FS(=O)(=O)Cc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2088311 "Beilstein Registry Number" xref: ChemIDplus:329-98-6 "CAS Registry Number" xref: KEGG COMPOUND:329-98-6 "CAS Registry Number" xref: KEGG COMPOUND:C06747 "KEGG COMPOUND" is_a: CHEBI:38110 relationship: has_functional_parent CHEBI:38112 [Term] id: CHEBI:33555 name: arenesulfonic acids def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group." [] synonym: "arylsulfonic acid" RELATED [ChEBI:] synonym: "arylsulfonic acids" RELATED [ChEBI:] is_a: CHEBI:33551 [Term] id: CHEBI:36336 name: naphthalenesulfonic acids is_a: CHEBI:25477 is_a: CHEBI:33555 [Term] id: CHEBI:44229 name: naphthalene-2-sulfonic acid alt_id: CHEBI:30894 alt_id: CHEBI:44225 synonym: "2-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "beta-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "2-NAPHTHALENESULFONIC ACID" RELATED [MSDchem:] synonym: "C10H8O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] xref: ChemIDplus:120-18-3 "CAS Registry Number" xref: Beilstein:1955756 "Beilstein Registry Number" xref: Gmelin:83920 "Gmelin Registry Number" xref: MSDchem:NAS "MSDchem" is_a: CHEBI:36336 [Term] id: CHEBI:30895 name: naphthalene-1-sulfonic acid synonym: "1-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "alpha-naphthalenesulfonic acid" RELATED [ChEBI:] synonym: "naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O3S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/f/h11H" RELATED InChI [ChEBI:] xref: Beilstein:2099069 "Beilstein Registry Number" xref: Gmelin:366290 "Gmelin Registry Number" xref: ChemIDplus:85-47-2 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:41070 name: naphthalene-2,6-disulfonic acid alt_id: CHEBI:41068 alt_id: CHEBI:30893 synonym: "NAPHTHALENE-2,6-DISULFONIC ACID" EXACT [MSDchem:] synonym: "2,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "Ebert-Merz beta-acid" RELATED [ChemIDplus:] synonym: "naphthalene-2,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2,6-disulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] xref: MSDchem:BIH "MSDchem" xref: Gmelin:1831721 "Gmelin Registry Number" xref: Beilstein:2221088 "Beilstein Registry Number" xref: ChemIDplus:581-75-9 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30898 name: naphthalene-2,7-disulfonic acid synonym: "2,7-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "Ebert-Merz alpha-acid" RELATED [ChEBI:] synonym: "naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2,7-disulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] xref: Beilstein:2221087 "Beilstein Registry Number" xref: ChemIDplus:92-41-1 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30891 name: naphthalene-1,6-disulfonic acid synonym: "1,6-naphthalenedisulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-1,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2c(cccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] xref: Beilstein:2662632 "Beilstein Registry Number" xref: ChemIDplus:525-37-1 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:30890 name: naphthalene-1,5-disulfonic acid synonym: "1,5-naphthalenedisulfonic acid" RELATED [ChEBI:] synonym: "Armstrong's acid" RELATED [ChemIDplus:] synonym: "naphthalene-1,5-disulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H" RELATED InChI [ChEBI:] xref: Gmelin:1786194 "Gmelin Registry Number" xref: Beilstein:619838 "Beilstein Registry Number" xref: ChemIDplus:81-04-9 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:32916 name: naphthalene-1,3,6-trisulfonic acid synonym: "1,3,6-naphthalenetrisulfonic acid" RELATED [ChemIDplus:] synonym: "naphthalene-1,3,6-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,6-trisulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H" RELATED InChI [ChEBI:] xref: Beilstein:2710027 "Beilstein Registry Number" xref: ChemIDplus:86-66-8 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:36334 name: naphthalene-1,3,5-trisulfonic acid synonym: "naphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1,3,5-trisulphonic acid" RELATED [ChemIDplus:] synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H" RELATED InChI [ChEBI:] xref: Beilstein:2677842 "Beilstein Registry Number" xref: ChemIDplus:6654-64-4 "CAS Registry Number" is_a: CHEBI:36336 [Term] id: CHEBI:45906 name: suramin alt_id: CHEBI:9363 alt_id: CHEBI:45904 synonym: "8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Belganyl" RELATED [ChemIDplus:] synonym: "Naganol" RELATED [ChemIDplus:] synonym: "Naphuride" RELATED [ChemIDplus:] synonym: "Suramin" EXACT [KEGG COMPOUND:] synonym: "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID" RELATED [MSDchem:] synonym: "C51H40N6O23S6" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c2)C(=O)Nc7ccc(c8cc(cc(c78)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/f/h52-57,63,66,69,72,75,78H" RELATED InChI [ChEBI:] xref: ChemIDplus:145-63-1 "CAS Registry Number" xref: KEGG COMPOUND:145-63-1 "CAS Registry Number" xref: ChemIDplus:3230873 "Beilstein Registry Number" xref: Beilstein:8185304 "Beilstein Registry Number" xref: KEGG COMPOUND:C07974 "KEGG COMPOUND" xref: MSDchem:SVR "MSDchem" is_a: CHEBI:35444 is_a: CHEBI:36335 is_a: CHEBI:36336 relationship: has_functional_parent CHEBI:36334 [Term] id: CHEBI:39708 name: 8-anilinonaphthalene-1-sulfonic acid alt_id: CHEBI:2309 alt_id: CHEBI:39697 synonym: "1-(phenylamino)-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "1-Anilino-8-naphthalenesulfonate" RELATED [KEGG COMPOUND:] synonym: "1-anilino-8-naphthalenesulfonic acid" RELATED [ChemIDplus:] synonym: "8-Anilino-1-naphthalene sulfonic acid" RELATED [KEGG COMPOUND:] synonym: "8-anilinonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "8-anilinonaphthalene-1-sulphonic acid" RELATED [ChemIDplus:] synonym: "ANS" RELATED [KEGG COMPOUND:] synonym: "1-ANILINO-8-NAPHTHALENE SULFONATE" RELATED [MSDchem:] synonym: "C16H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H" RELATED InChI [ChEBI:] xref: Beilstein:1843887 "Beilstein Registry Number" xref: ChemIDplus:82-76-8 "CAS Registry Number" xref: KEGG COMPOUND:82-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C11326 "KEGG COMPOUND" xref: MSDchem:2AN "MSDchem" is_a: CHEBI:38034 is_a: CHEBI:36336 [Term] id: CHEBI:38210 name: aminonaphthalenesulfonic acid is_a: CHEBI:36336 is_a: CHEBI:38034 [Term] id: CHEBI:20700 name: 6-aminonaphthalene-2-sulfonic acid synonym: "2-amino-6-naphthylsulfonic acid" RELATED [ChemIDplus:] synonym: "2-amino-6-sulfonaphthalene" RELATED [ChemIDplus:] synonym: "2-naphthylamine-6-sulfonic acid" RELATED [ChemIDplus:] synonym: "6-amino-2-naphthalenesulfonic acid" RELATED [UM-BBD:] synonym: "6-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "6-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "6-naphthylamine-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "Broenner's acid" RELATED [ChEBI:] synonym: "Broenner-Saeure" RELATED [ChEBI:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc2cc(ccc2c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:647859 "Beilstein Registry Number" xref: ChemIDplus:93-00-5 "CAS Registry Number" xref: UM-BBD:c0733 "UM-BBD compID" is_a: CHEBI:38210 [Term] id: CHEBI:44188 name: 5-aminonaphthalene-2-sulfonic acid alt_id: CHEBI:44186 alt_id: CHEBI:38212 synonym: "5-AMINO-NAPHTALENE-2-MONOSULFONATE" RELATED [MSDchem:] synonym: "1,6-Cleve's acid" RELATED [ChemIDplus:] synonym: "1-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "5-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "5-aminonaphthalene-2-sulphonic acid" RELATED [ChemIDplus:] synonym: "5-naphthylamine-2-sulfonic acid" RELATED [ChemIDplus:] synonym: "alpha-naphthylamine-6-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Cleve's beta-acid" RELATED [NIST Chemistry WebBook:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc2cc(ccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] xref: MSDchem:N2M "MSDchem" xref: ChemIDplus:119-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:119-79-9 "CAS Registry Number" xref: ChemIDplus:1819887 "Beilstein Registry Number" is_a: CHEBI:38210 [Term] id: CHEBI:38219 name: naphthionic acid synonym: "1-naphthylamine-4-sulfonic acid" RELATED [ChemIDplus:] synonym: "4-Aminonaphthalin-1-sulfonsaeure" RELATED [ChEBI:] synonym: "4-amino-1-naphthalene sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-aminonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-naphthylamine-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "alpha-naphthylamine-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Naphthionsaeure" RELATED [ChEBI:] synonym: "Piria's acid" RELATED [ChemIDplus:] synonym: "Piria-Saeure" RELATED [ChEBI:] synonym: "naphthionic acid" EXACT [ChemIDplus:] synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(c2ccccc12)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)/f/h12H" RELATED InChI [ChEBI:] xref: Beilstein:1971299 "Beilstein Registry Number" xref: Gmelin:241888 "Gmelin Registry Number" xref: ChemIDplus:84-86-6 "CAS Registry Number" xref: NIST Chemistry WebBook:84-86-6 "CAS Registry Number" is_a: CHEBI:38210 [Term] id: CHEBI:38217 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H24N6O6S2" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc3ccc(cc3)-c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/f/h39,42H" RELATED InChI [ChEBI:] xref: Gmelin:287844 "Gmelin Registry Number" xref: Beilstein:741249 "Beilstein Registry Number" is_a: CHEBI:36336 relationship: is_conjugate_acid_of CHEBI:38216 [Term] id: CHEBI:34653 name: Congo Red def: "An indicator dye that is blue-violet at pH 3.0 and red at pH 5.0." [] synonym: "Congo red" EXACT [KEGG COMPOUND:] synonym: "Direct red 28" RELATED [KEGG COMPOUND:] synonym: "Kongorot" RELATED [ChemIDplus:] synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" RELATED [KEGG COMPOUND:] synonym: "disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)" RELATED [ChemIDplus:] synonym: "disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H22N6Na2O6S2" RELATED FORMULA [ChEBI:] synonym: "C32H22N6O6S2.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc3ccc(cc3)-c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/fC32H22N6O6S2.2Na/q-2;2m" RELATED InChI [ChEBI:] xref: Gmelin:135213 "Gmelin Registry Number" xref: Beilstein:3894858 "Beilstein Registry Number" xref: ChemIDplus:573-58-0 "CAS Registry Number" xref: KEGG COMPOUND:573-58-0 "CAS Registry Number" xref: Beilstein:741468 "Beilstein Registry Number" xref: KEGG COMPOUND:C14078 "KEGG COMPOUND" is_a: CHEBI:37533 relationship: has_functional_parent CHEBI:38217 [Term] id: CHEBI:38216 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H22N6O6S2" RELATED FORMULA [ChEBI:] synonym: "Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc3ccc(cc3)-c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2/fC32H22N6O6S2/q-2" RELATED InChI [ChEBI:] xref: Beilstein:1838279 "Beilstein Registry Number" xref: Gmelin:340935 "Gmelin Registry Number" relationship: is_part_of CHEBI:34653 relationship: is_conjugate_base_of CHEBI:38217 is_a: CHEBI:25471 [Term] id: CHEBI:27849 name: toluene-4-sulfonic acid alt_id: CHEBI:9625 alt_id: CHEBI:46028 synonym: "4-methylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-toluenesulfonic acid" RELATED [ChemIDplus:] synonym: "p-methylbenzenesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-methylphenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-toluenesulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-tolylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Toluen-4-sulfonsaeure" RELATED [ChEBI:] synonym: "toluene-4-sulfonic acid" EXACT [NIST Chemistry WebBook:] synonym: "tosylic acid" RELATED [NIST Chemistry WebBook:] synonym: "Toluene-4-sulfonate" RELATED [KEGG COMPOUND:] synonym: "PARA-TOLUENE SULFONATE" RELATED [MSDchem:] synonym: "C7H8O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:104-15-4 "CAS Registry Number" xref: NIST Chemistry WebBook:104-15-4 "CAS Registry Number" xref: Gmelin:3279 "Gmelin Registry Number" xref: Beilstein:472690 "Beilstein Registry Number" xref: KEGG COMPOUND:104-15-4 "CAS Registry Number" xref: KEGG COMPOUND:C06677 "KEGG COMPOUND" xref: MSDchem:TSU "MSDchem" is_a: CHEBI:27024 relationship: is_conjugate_acid_of CHEBI:27023 is_a: CHEBI:33555 [Term] id: CHEBI:34663 name: 4,4'-dinitrostilbene-2,2'-disulfonic acid synonym: "2,2'-(1,2-ethenediyl)bis(5-nitrobenzenesulfonic acid)" RELATED [ChemIDplus:] synonym: "2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "4,4'-Dinitrostilbene-2,2'-disulfonic acid" EXACT [KEGG COMPOUND:] synonym: "4,4'-dinitro-2,2'-stilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "5,5'-dinitro-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DNDS" RELATED [KEGG COMPOUND:] synonym: "dinitrostilbenedisulfonic acid" RELATED [ChemIDplus:] synonym: "C14H10N2O10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N(=O)=O)c2ccc(cc2S(O)(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/f/h21,24H" RELATED InChI [ChEBI:] xref: ChemIDplus:128-42-7 "CAS Registry Number" xref: Beilstein:2794486 "Beilstein Registry Number" xref: KEGG COMPOUND:C13706 "KEGG COMPOUND" is_a: CHEBI:33555 [Term] id: CHEBI:36662 name: 4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid synonym: "2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-dinitro-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c2ccc(cc2S(O)(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+/f/h21,24H" RELATED InChI [ChEBI:] xref: Beilstein:2956867 "Beilstein Registry Number" is_a: CHEBI:34663 [Term] id: CHEBI:36663 name: 4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-dinitro-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10N2O10S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c2ccc(cc2S(O)(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1-/f/h21,24H" RELATED InChI [ChEBI:] xref: Beilstein:2956866 "Beilstein Registry Number" is_a: CHEBI:34663 [Term] id: CHEBI:36511 name: 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid synonym: "2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c2ccc(cc2S(O)(=O)=O)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/f/h19,22H" RELATED InChI [ChEBI:] xref: Beilstein:6543839 "Beilstein Registry Number" is_a: CHEBI:33555 [Term] id: CHEBI:4286 name: 4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid synonym: "2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid" RELATED [KEGG COMPOUND:] synonym: "5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DIDS" RELATED [KEGG COMPOUND:] synonym: "C16H10N2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C\\c2ccc(cc2S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+/f/h19,22H" RELATED InChI [ChEBI:] xref: ChemIDplus:53005-05-3 "CAS Registry Number" xref: KEGG COMPOUND:53005-05-3 "CAS Registry Number" xref: Beilstein:5385887 "Beilstein Registry Number" xref: KEGG COMPOUND:C11591 "KEGG COMPOUND" is_a: CHEBI:36511 [Term] id: CHEBI:36512 name: 4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid synonym: "2,2'-(Z)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" RELATED [IUPAC:] synonym: "5,5'-diisothiocyanato-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H10N2O6S4" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)c1cc(ccc1\\C=C/c2ccc(cc2S(O)(=O)=O)N=C=S)N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-/f/h19,22H" RELATED InChI [ChEBI:] xref: Beilstein:9012376 "Beilstein Registry Number" is_a: CHEBI:36511 [Term] id: CHEBI:18312 name: 4-(hydroxymethyl)benzenesulfonic acid alt_id: CHEBI:20298 alt_id: CHEBI:1937 synonym: "4-(hydroxymethyl)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(Hydroxymethyl)benzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "4-Sulfobenzyl alcohol" RELATED [KEGG COMPOUND:] synonym: "C7H8O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:3605659 "Beilstein Registry Number" xref: Gmelin:561215 "Gmelin Registry Number" xref: KEGG COMPOUND:C06678 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11944 is_a: CHEBI:33555 [Term] id: CHEBI:18256 name: 4-formylbenzenesulfonic acid alt_id: CHEBI:1935 alt_id: CHEBI:20366 synonym: "4-formylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-formylbenzenesulphonic acid" RELATED [ChemIDplus:] synonym: "4-Formylbenzenesulfonate" RELATED [KEGG COMPOUND:] synonym: "4-Sulfobenzaldehyde" RELATED [KEGG COMPOUND:] synonym: "C7H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)c1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:2718823 "Beilstein Registry Number" xref: ChemIDplus:5363-54-2 "CAS Registry Number" xref: KEGG COMPOUND:C06679 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:11987 is_a: CHEBI:33555 [Term] id: CHEBI:33557 name: aminobenzenesulfonic acids synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7NO3S" RELATED FORMULA [ChEBI:] is_a: CHEBI:37793 is_a: CHEBI:33555 [Term] id: CHEBI:1015 name: 2-aminobenzenesulfonic acid synonym: "1-aminobenzene-2-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "2-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanilic acid" RELATED [ChemIDplus:] synonym: "o-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "Orthanilic acid" RELATED [KEGG COMPOUND:] synonym: "aniline-o-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-o-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "o-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1309204 "Beilstein Registry Number" xref: Gmelin:241097 "Gmelin Registry Number" xref: ChemIDplus:88-21-1 "CAS Registry Number" xref: KEGG COMPOUND:88-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:88-21-1 "CAS Registry Number" xref: KEGG COMPOUND:C06333 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:15942 [Term] id: CHEBI:27764 name: 3-aminobenzenesulfonic acid alt_id: CHEBI:1452 synonym: "1-aminobenzene-3-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "m-anilinesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "m-sulfanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-m-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "3-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "Metanilic acid" RELATED [KEGG COMPOUND:] synonym: "m-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1cccc(c1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: ChemIDplus:121-47-1 "CAS Registry Number" xref: NIST Chemistry WebBook:121-47-1 "CAS Registry Number" xref: Gmelin:407267 "Gmelin Registry Number" xref: Beilstein:473264 "Beilstein Registry Number" xref: KEGG COMPOUND:121-47-1 "CAS Registry Number" xref: KEGG COMPOUND:C06334 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:19963 [Term] id: CHEBI:27500 name: 4-aminobenzenesulfonic acid alt_id: CHEBI:1782 synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminophenylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Sulfanilsaeure" RELATED [ChEBI:] synonym: "aniline-p-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "aniline-p-sulphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "sulphanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:] synonym: "Sulfanilic acid" RELATED [KEGG COMPOUND:] synonym: "p-Aminobenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: Gmelin:101735 "Gmelin Registry Number" xref: ChemIDplus:121-57-3 "CAS Registry Number" xref: NIST Chemistry WebBook:121-57-3 "CAS Registry Number" xref: Beilstein:908765 "Beilstein Registry Number" xref: KEGG COMPOUND:121-57-3 "CAS Registry Number" xref: KEGG COMPOUND:C06335 "KEGG COMPOUND" is_a: CHEBI:33557 relationship: is_conjugate_acid_of CHEBI:20313 [Term] id: CHEBI:34991 name: 5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix(4)arene is_a: CHEBI:33555 is_a: CHEBI:38097 [Term] id: CHEBI:32354 name: 4-hydroxybenzenesulfonic acid synonym: "p-hydroxybenzenesulfonic acid" RELATED [ChEBI:] synonym: "Hydroxybenzene-4-sulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfocarbolic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-Hydroxybenzenesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-Phenolsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "p-Sulfophenol" RELATED [NIST Chemistry WebBook:] synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/f/h8H" RELATED InChI [ChEBI:] xref: Beilstein:1869034 "Beilstein Registry Number" xref: KEGG COMPOUND:98-67-9 "CAS Registry Number" xref: NIST Chemistry WebBook:98-67-9 "CAS Registry Number" xref: KEGG COMPOUND:C12849 "KEGG COMPOUND" is_a: CHEBI:33555 [Term] id: CHEBI:38678 name: 4-hydroxy-N,N-dimethylbenzenesulfonamide synonym: "4-Dimethylsulfamoylphenol" RELATED [ChemIDplus:] synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-(N,N-Dimethylsulfamoyl)phenol" RELATED [ChemIDplus:] synonym: "C8H11NO3S" RELATED FORMULA [ChemIDplus:] synonym: "CN(C)S(=O)(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:15020-57-2 "CAS Registry Number" xref: Beilstein:2103901 "Beilstein Registry Number" is_a: CHEBI:35358 relationship: has_functional_parent CHEBI:32354 [Term] id: CHEBI:37793 name: amino sulfonic acids def: "Organosulfonic acids containing one or more amino groups." [] synonym: "aminosulfonic acid" RELATED [ChEBI:] is_a: CHEBI:33551 [Term] id: CHEBI:15891 name: taurine alt_id: CHEBI:26852 alt_id: CHEBI:15195 alt_id: CHEBI:9406 alt_id: CHEBI:45877 synonym: "2-aminoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-aminoethyl sulfonate" RELATED [IUBMB:] synonym: "beta-aminoethylsulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "2-Aminoethanesulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Aminoethylsulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Taurine" EXACT [KEGG COMPOUND:] synonym: "C2H7NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-35-7 "CAS Registry Number" xref: NIST Chemistry WebBook:107-35-7 "CAS Registry Number" xref: Beilstein:1751215 "Beilstein Registry Number" xref: Gmelin:82121 "Gmelin Registry Number" xref: KEGG COMPOUND:107-35-7 "CAS Registry Number" xref: KEGG COMPOUND:C00245 "KEGG COMPOUND" xref: MSDchem:TAU "MSDchem" is_a: CHEBI:37793 [Term] id: CHEBI:17228 name: taurocyamine alt_id: CHEBI:9409 alt_id: CHEBI:15198 alt_id: CHEBI:26855 synonym: "2-(carbamimidamido)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{[amino(imino)methyl]amino}ethanesulfonic acid" RELATED [IUPAC:] synonym: "guanidinoethane sulfonic acid" RELATED [ChemIDplus:] synonym: "Taurocyamine" EXACT [KEGG COMPOUND:] synonym: "N-(aminoiminomethyl) taurine" RELATED [ChEBI:] synonym: "C3H9N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)/f/h4,6-7H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:1775583 "Beilstein Registry Number" xref: KEGG COMPOUND:543-18-0 "CAS Registry Number" xref: KEGG COMPOUND:C01959 "KEGG COMPOUND" xref: ChemIDplus:543-18-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:15891 [Term] id: CHEBI:16621 name: N-phosphotaurocyamine alt_id: CHEBI:21782 alt_id: CHEBI:7334 alt_id: CHEBI:12614 synonym: "2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Phosphotaurocyamine" RELATED [ChemIDplus:] synonym: "Taurocyaminphosphate" RELATED [ChemIDplus:] synonym: "N(omega)-Phosphotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "N-Phosphotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "Taurocyamine phosphate" RELATED [KEGG COMPOUND:] synonym: "C3H10N3O6PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(=O)NC(=N)NCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/f/h4-8,10H" RELATED InChI [ChEBI:] xref: ChemIDplus:4189-99-5 "CAS Registry Number" xref: Beilstein:1802377 "Beilstein Registry Number" xref: KEGG COMPOUND:C03149 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17228 is_a: CHEBI:17102 [Term] id: CHEBI:26861 name: tauryl group synonym: "(2-aminoethyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tauryl" RELATED [ChEBI:] synonym: "C2H6NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15891 [Term] id: CHEBI:38025 name: hydroxylamine O-sulfonic acids is_a: CHEBI:33551 [Term] id: CHEBI:32701 name: N-hydroxy-4-aminobiphenyl O-sulfate synonym: "N-(sulfooxy)-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11NO4S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)ONc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)/f/h14H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:1784 relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:38025 [Term] id: CHEBI:23356 name: coenzymes M is_a: CHEBI:23354 is_a: CHEBI:33551 [Term] id: CHEBI:17827 name: methyl CoM alt_id: CHEBI:19421 alt_id: CHEBI:11478 alt_id: CHEBI:975 synonym: "2-(methylsulfanyl)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Methyl coenzyme M" RELATED [ChemIDplus:] synonym: "Methyl-coenzyme M" RELATED [UM-BBD:] synonym: "methyl-CoM" RELATED [IntEnz:] synonym: "2-(Methylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "Methyl CoM" EXACT [KEGG COMPOUND:] synonym: "Methylcoenzyme M" RELATED [KEGG COMPOUND:] synonym: "C3H8O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)" RELATED InChI [ChEBI:] xref: ChemIDplus:53501-90-9 "CAS Registry Number" xref: ChEBI:c0353 "UM-BBD compID" xref: KEGG COMPOUND:C03920 "KEGG COMPOUND" is_a: CHEBI:23356 [Term] id: CHEBI:17905 name: 2-sulfanylethanesulfonic acid alt_id: CHEBI:13366 alt_id: CHEBI:14011 alt_id: CHEBI:1185 alt_id: CHEBI:11608 alt_id: CHEBI:41549 alt_id: CHEBI:19673 synonym: "2-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "2-mercaptoethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-mercaptoethylsulfonate" RELATED [IUBMB:] synonym: "2-sulfanylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-sulfanylethylsulfonate" RELATED [IUBMB:] synonym: "beta-mercaptoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "CoM" RELATED [IntEnz:] synonym: "2-Mercaptoethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "CoM" RELATED [KEGG COMPOUND:] synonym: "Coenzyme M" RELATED [KEGG COMPOUND:] synonym: "HS-CoM" RELATED [KEGG COMPOUND:] synonym: "1-THIOETHANESULFONIC ACID" RELATED [MSDchem:] synonym: "reduced CoM" RELATED [ChEBI:] synonym: "reduced coenzyme M" RELATED [ChEBI:] synonym: "C2H6O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)CCS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/f/h3H" RELATED InChI [ChEBI:] xref: Beilstein:1098878 "Beilstein Registry Number" xref: Gmelin:240303 "Gmelin Registry Number" xref: ChemIDplus:3375-50-6 "CAS Registry Number" xref: COMe:MOL000060 "COMe" xref: KEGG COMPOUND:3375-50-6 "CAS Registry Number" xref: KEGG COMPOUND:C03576 "KEGG COMPOUND" xref: MSDchem:COM "MSDchem" is_a: CHEBI:23356 [Term] id: CHEBI:25809 name: oxypropyl-CoMs is_a: CHEBI:23356 [Term] id: CHEBI:15881 name: 2-oxopropyl-CoM alt_id: CHEBI:11463 alt_id: CHEBI:1259 alt_id: CHEBI:19759 alt_id: CHEBI:11644 synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-oxopropylthio)ethanesulfonate" RELATED [IntEnz:] synonym: "2-(2-Oxopropylthio)ethanesulfonate" RELATED [KEGG COMPOUND:] synonym: "2-Oxopropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "2-oxopropyl-CoM" EXACT [IntEnz:] synonym: "C5H10O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11497 "KEGG COMPOUND" is_a: CHEBI:25809 [Term] id: CHEBI:24744 name: hydroxypropyl-CoMs is_a: CHEBI:25809 [Term] id: CHEBI:18354 name: (R)-2-hydroxypropyl-CoM alt_id: CHEBI:18652 alt_id: CHEBI:311 alt_id: CHEBI:11470 synonym: "2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "(R)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "2-(R)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "2-(R)-hydroxypropyl-CoM" RELATED [IntEnz:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0784 "UM-BBD compID" xref: KEGG COMPOUND:C11496 "KEGG COMPOUND" is_a: CHEBI:24744 [Term] id: CHEBI:18288 name: (S)-2-hydroxypropyl-CoM alt_id: CHEBI:18740 alt_id: CHEBI:382 alt_id: CHEBI:11471 synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-2-hydroxypropyl-CoM" EXACT [ChEBI:] synonym: "(S)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:] synonym: "2-(S)-Hydroxypropyl-CoM" RELATED [KEGG COMPOUND:] synonym: "2-(S)-hydroxypropyl-CoM" RELATED [IntEnz:] synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@H](O)CSCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1" RELATED InChI [ChEBI:] xref: ChEBI:c0785 "UM-BBD compID" xref: KEGG COMPOUND:C11498 "KEGG COMPOUND" is_a: CHEBI:24744 [Term] id: CHEBI:35813 name: sulfoxides def: "Compounds having the structure R2S=O (R =/= H)." [] synonym: "sulfoxide" RELATED [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:38736 name: 2-(ethanesulfinyl)ethanol synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(ethylsulfinyl)ethanol" RELATED [ChEBI:] synonym: "ethyl 2-hydroxyethyl sulfoxide" RELATED [ChEBI:] synonym: "C4H10O2S" RELATED FORMULA [ChEBI:] synonym: "CCS(=O)CCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1743773 "Beilstein Registry Number" is_a: CHEBI:35813 [Term] id: CHEBI:28411 name: allicin alt_id: CHEBI:2595 alt_id: CHEBI:22356 synonym: "S-allyl prop-2-ene-1-sulfinothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "thio-2-propene-1-sulfinic acid S-allyl ester" RELATED [ChEBI:] synonym: "2-Propene-1-sulfinothioic acid S-2-propenyl ester" RELATED [KEGG COMPOUND:] synonym: "Allicin" EXACT [KEGG COMPOUND:] synonym: "C6H10OS2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSS(=O)CC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1752823 "Beilstein Registry Number" xref: ChemIDplus:539-86-6 "CAS Registry Number" xref: KEGG COMPOUND:539-86-6 "CAS Registry Number" xref: KEGG COMPOUND:C07600 "KEGG COMPOUND" is_a: CHEBI:33282 is_a: CHEBI:35813 [Term] id: CHEBI:47807 name: sulforaphane synonym: "1-isothiocyanato-4-(methylsulfinyl)butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanatobutyl methyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Sulforafan" RELATED [ChemIDplus:] synonym: "Sulforaphane" EXACT [ChemIDplus:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1723237 "Beilstein Registry Number" xref: ChemIDplus:4478-93-7 "CAS Registry Number" is_a: CHEBI:35813 [Term] id: CHEBI:47808 name: (R)-sulforaphane def: "Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes." [] synonym: "(R)-1-isothiocyanato-4-(methylsulfinyl)butane" RELATED [ChemIDplus:] synonym: "1-isothiocyanato-4-[(R)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methylsulfinylbutyl isothiocyanate" RELATED [ChemIDplus:] synonym: "4-isothiocyanatobutyl methyl (R)-sulfoxide" RELATED [IUPAC:] synonym: "L-Sulforaphane" RELATED [ChemIDplus:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:142825-10-3 "CAS Registry Number" xref: Beilstein:1723238 "Beilstein Registry Number" is_a: CHEBI:47807 relationship: is_enantiomer_of CHEBI:47809 [Term] id: CHEBI:47809 name: (S)-sulforaphane synonym: "1-isothiocyanato-4-[(S)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:] synonym: "4-isothiocyanatobutyl methyl (S)-sulfoxide" RELATED [IUPAC:] synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:] synonym: "CS(=O)CCCCN=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1723239 "Beilstein Registry Number" is_a: CHEBI:47807 relationship: is_enantiomer_of CHEBI:47808 [Term] id: CHEBI:28262 name: dimethyl sulfoxide alt_id: CHEBI:42138 alt_id: CHEBI:4612 alt_id: CHEBI:23801 synonym: "(CH3)2SO" RELATED [NIST Chemistry WebBook:] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylsulfoxid" RELATED [ChEBI:] synonym: "S(O)Me2" RELATED [ChEBI:] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus:] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus:] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl sulfur oxide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus:] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus:] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus:] synonym: "dmso" RELATED [IUPAC:] synonym: "methylsulfinylmethane" RELATED [ChemIDplus:] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus:] synonym: "DIMETHYL SULFOXIDE" EXACT [MSDchem:] synonym: "DMSO" RELATED [KEGG COMPOUND:] synonym: "Dimethyl sulfoxide" EXACT [KEGG COMPOUND:] synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6OS/c1-4(2)3/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1556 "Gmelin Registry Number" xref: Beilstein:506008 "Beilstein Registry Number" xref: ChemIDplus:67-68-5 "CAS Registry Number" xref: NIST Chemistry WebBook:67-68-5 "CAS Registry Number" xref: KEGG DRUG:D01043 "KEGG DRUG" xref: DrugBank:DB01093 "DrugBank" xref: MSDchem:DMS "MSDchem" xref: KEGG COMPOUND:67-68-5 "CAS Registry Number" xref: KEGG COMPOUND:C11143 "KEGG COMPOUND" xref: UM-BBD:c0236 "UM-BBD compID" is_a: CHEBI:48358 is_a: CHEBI:35813 is_a: CHEBI:22333 [Term] id: CHEBI:35850 name: sulfones def: "Compounds having the structure RS(=O)2R (R =/= H)." [] synonym: "sulfone" RELATED [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:32215 name: thiamphenicol synonym: "(+)-Thiamphenicol" RELATED [ChemIDplus:] synonym: "2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Armai (TN)" RELATED [KEGG DRUG:] synonym: "D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide" RELATED [ChemIDplus:] synonym: "Thiamphenicol" EXACT [KEGG COMPOUND:] synonym: "Thiocymetin (TN)" RELATED [KEGG DRUG:] synonym: "C12H15Cl2NO5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1/f/h15H" RELATED InChI [ChEBI:] xref: ChemIDplus:15318-45-3 "CAS Registry Number" xref: KEGG COMPOUND:15318-45-3 "CAS Registry Number" xref: KEGG COMPOUND:C12853 "KEGG COMPOUND" xref: KEGG DRUG:D01407 "KEGG DRUG" is_a: CHEBI:22704 is_a: CHEBI:35705 is_a: CHEBI:35850 is_a: CHEBI:29347 [Term] id: CHEBI:9349 name: sulfonyldimethane synonym: "Dimethyl sulfone" RELATED [KEGG COMPOUND:] synonym: "Sulfonylbismethane" RELATED [KEGG COMPOUND:] synonym: "dimethyl sulfone" RELATED [IUPAC:] synonym: "dimethyl sulphone" RELATED [ChemIDplus:] synonym: "methylsulfonylmethane" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonylbismethane" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CS(C)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:130437 "Gmelin Registry Number" xref: Beilstein:1737717 "Beilstein Registry Number" xref: ChemIDplus:67-71-0 "CAS Registry Number" xref: KEGG COMPOUND:67-71-0 "CAS Registry Number" xref: NIST Chemistry WebBook:67-71-0 "CAS Registry Number" xref: KEGG COMPOUND:C11142 "KEGG COMPOUND" is_a: CHEBI:35850 [Term] id: CHEBI:37783 name: organosulfinic acids def: "Organic derivatives of sulfinic acid in which the sulfino group is linked directly to carbon." [] synonym: "organosulfinic acid" RELATED [ChEBI:] synonym: "sulfinic acids" RELATED [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:37784 [Term] id: CHEBI:44576 name: 2'-hydroxybiphenyl-2-sulfinic acid alt_id: CHEBI:965 alt_id: CHEBI:44572 synonym: "2'-Hydroxybiphenyl-2-sulfinate" RELATED [KEGG COMPOUND:] synonym: "2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2-Hydroxyphenyl)benzenesulfinate" RELATED [KEGG COMPOUND:] synonym: "C12H10O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c2ccccc2S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/f/h14H" RELATED InChI [ChEBI:] xref: Beilstein:4427340 "Beilstein Registry Number" xref: KEGG COMPOUND:77136-31-3 "CAS Registry Number" xref: KEGG COMPOUND:C06742 "KEGG COMPOUND" is_a: CHEBI:24681 relationship: is_conjugate_acid_of CHEBI:18218 is_a: CHEBI:37783 [Term] id: CHEBI:32404 name: benzenesulfinic acid synonym: "benzenesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenesulphinic acid" RELATED [ChemIDplus:] synonym: "C6H6O2S" RELATED FORMULA [ChEBI:] synonym: "OS(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/f/h7H" RELATED InChI [ChEBI:] xref: Gmelin:27300 "Gmelin Registry Number" xref: ChemIDplus:618-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:618-41-7 "CAS Registry Number" xref: Beilstein:636331 "Beilstein Registry Number" is_a: CHEBI:37783 relationship: is_conjugate_acid_of CHEBI:38100 [Term] id: CHEBI:37828 name: benzenesulfinamidine synonym: "benzenesulfinimidamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2S" RELATED FORMULA [ChEBI:] synonym: "NS(=N)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)/f/h7H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:6382590 "Beilstein Registry Number" is_a: CHEBI:35360 relationship: has_functional_parent CHEBI:32404 [Term] id: CHEBI:37794 name: aminosulfinic acids def: "Organosulfinic acids containing one or more amino groups." [] synonym: "aminosulfinic acid" RELATED [ChEBI:] is_a: CHEBI:37783 [Term] id: CHEBI:16668 name: hypotaurine alt_id: CHEBI:5839 alt_id: CHEBI:14429 alt_id: CHEBI:24760 synonym: "2-aminoethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Aminoethanesulfinic acid" RELATED [KEGG COMPOUND:] synonym: "Hypotaurine" EXACT [KEGG COMPOUND:] synonym: "hypotaurine" EXACT [IntEnz:] synonym: "C2H7NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:300-84-5 "CAS Registry Number" xref: KEGG COMPOUND:C00519 "KEGG COMPOUND" xref: ChemIDplus:300-84-5 "CAS Registry Number" is_a: CHEBI:37794 [Term] id: CHEBI:16209 name: hypotaurocyamine alt_id: CHEBI:5840 alt_id: CHEBI:14430 synonym: "2-(carbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-guanidinoethanesulfinic acid" RELATED [ChEBI:] synonym: "Hypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:] synonym: "NC(=N)NCCS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:2355606 "Beilstein Registry Number" xref: KEGG COMPOUND:C02419 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16668 [Term] id: CHEBI:32989 name: N(omega)-phosphohypotaurocyamine alt_id: CHEBI:21444 alt_id: CHEBI:12678 alt_id: CHEBI:7332 synonym: "2-(phosphonocarbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N(omega)-Phosphohypotaurocyamine" EXACT [KEGG COMPOUND:] synonym: "N-Phosphohypotaurocyamine" RELATED [KEGG COMPOUND:] synonym: "C3H10N3O5PS" RELATED FORMULA [ChEBI:] synonym: "OS(=O)CCNC(=N)NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/f/h4-8,10H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03624 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16209 is_a: CHEBI:17102 [Term] id: CHEBI:25704 name: organic sulfates synonym: "organic sulfates" EXACT [ChEBI:] is_a: CHEBI:26820 is_a: CHEBI:37826 is_a: CHEBI:33261 [Term] id: CHEBI:37852 name: organoammonium sulfates is_a: CHEBI:25704 is_a: CHEBI:35175 is_a: CHEBI:46850 [Term] id: CHEBI:38012 name: aminoglycoside sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:6109 name: kanamycin A sulfate synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:] synonym: "Kanamycin acid sulfate" RELATED [ChemIDplus:] synonym: "Kanamycin monosulfate" RELATED [KEGG COMPOUND:] synonym: "Kanamycin sulfate" RELATED [KEGG COMPOUND:] synonym: "Kantrex" RELATED [KEGG DRUG:] synonym: "C18H36N4O11.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C18H38N4O15S" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1/f/h;1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:25389-94-0 "CAS Registry Number" xref: KEGG COMPOUND:25389-94-0 "CAS Registry Number" xref: Beilstein:3874279 "Beilstein Registry Number" xref: KEGG COMPOUND:C08046 "KEGG COMPOUND" xref: KEGG DRUG:D00866 "KEGG DRUG" is_a: CHEBI:36047 is_a: CHEBI:38012 [Term] id: CHEBI:2638 name: amikacin disulfate synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)" RELATED [ChemIDplus:] synonym: "Amikacin sulfate" RELATED [KEGG COMPOUND:] synonym: "Amikin" RELATED [ChemIDplus:] synonym: "Pierami" RELATED [ChemIDplus:] synonym: "amikacin bis(sulphate)" RELATED [ChemIDplus:] synonym: "amikacin disulfate" EXACT [ChemIDplus:] synonym: "amikacin disulphate" RELATED [ChEBI:] synonym: "C22H43N5O13.H2O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C22H47N5O21S2" RELATED FORMULA [ChEBI:] synonym: "OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1/f/h27H;2*1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:39831-55-5 "CAS Registry Number" xref: KEGG COMPOUND:39831-55-5 "CAS Registry Number" xref: Beilstein:6172633 "Beilstein Registry Number" xref: KEGG COMPOUND:C08045 "KEGG COMPOUND" xref: KEGG DRUG:D00865 "KEGG DRUG" is_a: CHEBI:38012 [Term] id: CHEBI:38013 name: alkaloid sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:50178 name: chloroquine sulfate synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloroquin sulfate" RELATED [ChemIDplus:] synonym: "Chloroquine sulphate" RELATED [ChemIDplus:] synonym: "Chlorquine sulfate" RELATED [ChemIDplus:] synonym: "Nivaquine" RELATED BRAND_NAME [DrugBank:] synonym: "C18H26ClN3.H2O4S" RELATED FORMULA [ChEBI:] synonym: "C18H28ClN3O4S" RELATED FORMULA [ChemIDplus:] synonym: "[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)/fC18H26ClN3.O4S.2H/h21H;;;/q;-2;2*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:132-73-0 "CAS Registry Number" xref: DrugBank:DB00608 "DrugBank" is_a: CHEBI:38013 [Term] id: CHEBI:38015 name: alkylammonium sulfates is_a: CHEBI:37852 [Term] id: CHEBI:38016 name: ethanolamine sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:38017 name: azaheterocycle sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:38018 name: arylammonium sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:38019 name: peptide sulfate salts is_a: CHEBI:37852 [Term] id: CHEBI:38084 name: sulfoximides def: "Compounds having the structure RS(=O)=NR." [] synonym: "sulfoximides" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoximines" RELATED [ChEBI:] is_a: CHEBI:33261 [Term] id: CHEBI:47831 name: S,S-dimethyl-N-phenylsulfoximide synonym: "(CH3)2S(=O)=N-C6H5" RELATED [IUPAC:] synonym: "S,S-dimethyl-N-phenylsulfoximide" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyl(phenylimino)-lambda(6)-sulfanone" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H11NOS" RELATED FORMULA [ChEBI:] synonym: "CS(C)(=O)=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:2082228 "Beilstein Registry Number" is_a: CHEBI:38084 [Term] id: CHEBI:39189 name: organosulfur pesticide is_a: CHEBI:33261 is_a: CHEBI:25944 [Term] id: CHEBI:39190 name: organosulfur insecticide is_a: CHEBI:39189 is_a: CHEBI:24852 [Term] id: CHEBI:39191 name: nereistoxin analogue insecticide is_a: CHEBI:39190 [Term] id: CHEBI:39188 name: bensultap synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)" RELATED [ChemIDplus:] synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Bensultap" EXACT [ChemIDplus:] synonym: "nereistoxin dibenzenesulfonate" RELATED [ChemIDplus:] synonym: "thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester" RELATED [ChemIDplus:] synonym: "C17H21NO4S4" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:17606-31-4 "CAS Registry Number" xref: ChemIDplus:2228033 "Beilstein Registry Number" is_a: CHEBI:39191 [Term] id: CHEBI:3436 name: cartap synonym: "1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane" RELATED [ChemIDplus:] synonym: "1,3-di(carbamoylthio)-2-dimethylaminopropane" RELATED [ChemIDplus:] synonym: "2-dimethylamino-1,3-bis(carbamoylthio)propane" RELATED [ChemIDplus:] synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate" RELATED [ChemIDplus:] synonym: "S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)" RELATED [ChemIDplus:] synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cartap" EXACT [KEGG COMPOUND:] synonym: "carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" RELATED [ChemIDplus:] synonym: "C7H15N3O2S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C(CSC(N)=O)CSC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/f/h8-9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:15263-53-3 "CAS Registry Number" xref: KEGG COMPOUND:15263-53-3 "CAS Registry Number" xref: ChemIDplus:1954913 "Beilstein Registry Number" xref: KEGG COMPOUND:C11080 "KEGG COMPOUND" is_a: CHEBI:39191 [Term] id: CHEBI:39199 name: thiosultap synonym: "CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/f/h7,10H" RELATED InChI [ChEBI:] is_a: CHEBI:39191 [Term] id: CHEBI:39295 name: thiourea insecticide is_a: CHEBI:39297 is_a: CHEBI:39190 [Term] id: CHEBI:39297 name: thiourea pesticide is_a: CHEBI:39189 [Term] id: CHEBI:39296 name: thiourea acaricide is_a: CHEBI:39297 is_a: CHEBI:39298 [Term] id: CHEBI:39298 name: organosulfur acaricide is_a: CHEBI:39189 is_a: CHEBI:22153 [Term] id: CHEBI:35489 name: organic disulfides def: "Compounds having the structure RS2R, with R =/= H." [] synonym: "disulfides" EXACT IUPAC_NAME [IUPAC:] synonym: "[*]SS[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33261 is_a: CHEBI:48343 [Term] id: CHEBI:29826 name: disulfanediyl group synonym: "-SS-" RELATED [IUPAC:] synonym: "disulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dithio" RELATED [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:35489 relationship: is_substituent_group_from CHEBI:33114 is_a: CHEBI:33246 [Term] id: CHEBI:4488 name: diallyl disulfide synonym: "2-propenyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "3,3'-disulfanediylbis(prop-1-ene)" RELATED [IUPAC:] synonym: "3,3'-dithiobis(prop-1-ene)" RELATED [ChEBI:] synonym: "3-(allyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "3-(prop-2-en-1-yldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dithia-1,7-octadiene" RELATED [NIST Chemistry WebBook:] synonym: "Diallyl disulfide" EXACT [KEGG COMPOUND:] synonym: "allyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "diallyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "C6H10S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CCSSCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1699241 "Beilstein Registry Number" xref: Gmelin:217847 "Gmelin Registry Number" xref: ChemIDplus:2179-57-9 "CAS Registry Number" xref: KEGG COMPOUND:2179-57-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2179-57-9 "CAS Registry Number" xref: KEGG COMPOUND:C08369 "KEGG COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:4608 name: dimethyl disulfide synonym: "(methyldisulfanyl)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-dithiabutane" RELATED [ChemIDplus:] synonym: "Dimethyl disulfide" EXACT [KEGG COMPOUND:] synonym: "Methyl disulfide" RELATED [KEGG COMPOUND:] synonym: "dimethyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "dimethyldisulfide" RELATED [ChemIDplus:] synonym: "C2H6S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6S2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1581 "Gmelin Registry Number" xref: Beilstein:1730824 "Beilstein Registry Number" xref: ChemIDplus:624-92-0 "CAS Registry Number" xref: KEGG COMPOUND:624-92-0 "CAS Registry Number" xref: NIST Chemistry WebBook:624-92-0 "CAS Registry Number" xref: KEGG COMPOUND:C08371 "KEGG COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:45758 name: dipropyl disulfide alt_id: CHEBI:45756 alt_id: CHEBI:4651 synonym: "1,1'-dithiodipropane" RELATED [ChEBI:] synonym: "1-(propyldisulfanyl)propane" EXACT IUPAC_NAME [IUPAC:] synonym: "4,5-dithiaoctane" RELATED [NIST Chemistry WebBook:] synonym: "Dipropyl disulfide" EXACT [KEGG COMPOUND:] synonym: "di-n-propyl disulfide" RELATED [ChemIDplus:] synonym: "dipropyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "n-Propyl disulfide" RELATED [KEGG COMPOUND:] synonym: "propyl disulfide" RELATED [NIST Chemistry WebBook:] synonym: "C6H14S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCSSCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:142203 "Gmelin Registry Number" xref: ChemIDplus:629-19-6 "CAS Registry Number" xref: KEGG COMPOUND:629-19-6 "CAS Registry Number" xref: NIST Chemistry WebBook:629-19-6 "CAS Registry Number" xref: Beilstein:969200 "Beilstein Registry Number" xref: KEGG COMPOUND:C08373 "KEGG COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:43136 name: 2,2'-dithiodiethanol alt_id: CHEBI:43132 alt_id: CHEBI:32887 synonym: "2-HYDROXYETHYL DISULFIDE" RELATED [MSDchem:] synonym: "2,2'-disulfanediyldiethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-dithiobisethanol" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dithiodiethanol" EXACT [NIST Chemistry WebBook:] synonym: "3,4-dithia-1,6-hexanediol" RELATED [NIST Chemistry WebBook:] synonym: "beta-hydroxyethyl disulfide" RELATED [ChemIDplus:] synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:] synonym: "OCCSSCCO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" RELATED InChI [ChEBI:] xref: MSDchem:HED "MSDchem" xref: ChemIDplus:1735851 "Beilstein Registry Number" xref: ChemIDplus:1892-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1892-29-1 "CAS Registry Number" xref: Gmelin:2928 "Gmelin Registry Number" is_a: CHEBI:35489 [Term] id: CHEBI:4659 name: disulfiram synonym: "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetraethylthiuram disulfide" RELATED [NIST Chemistry WebBook:] synonym: "Antabuse (TN)" RELATED [KEGG DRUG:] synonym: "Disulfiram" EXACT [KEGG COMPOUND:] synonym: "bis(diethylthiocarbamoyl) disulfide" RELATED [ChemIDplus:] synonym: "tetraethylthioperoxydicarbonic diamide" RELATED [ChemIDplus:] synonym: "tetraethylthiuram disulfide" RELATED [ChemIDplus:] synonym: "tetraethylthiuram disulphide" RELATED [NIST Chemistry WebBook:] synonym: "C10H20N2S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)C(=S)SSC(=S)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:97-77-8 "CAS Registry Number" xref: KEGG COMPOUND:97-77-8 "CAS Registry Number" xref: NIST Chemistry WebBook:97-77-8 "CAS Registry Number" xref: KEGG COMPOUND:C01692 "KEGG COMPOUND" xref: KEGG DRUG:D00131 "KEGG DRUG" is_a: CHEBI:35487 is_a: CHEBI:35489 [Term] id: CHEBI:4663 name: Dithioerythritol disulfide is_a: CHEBI:35489 [Term] id: CHEBI:6854 name: allyl methyl disulfide synonym: "3-(methyldisulfanyl)-1-propene" RELATED [NIST Chemistry WebBook:] synonym: "3-(methyldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(methyldithio)prop-1-ene" RELATED [ChEBI:] synonym: "4,5-dithia-1-hexene" RELATED [NIST Chemistry WebBook:] synonym: "Allyl methyl disulfide" EXACT [KEGG COMPOUND:] synonym: "Methyl allyl disulfide" RELATED [KEGG COMPOUND:] synonym: "allyl methyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "methyl 2-propenyl disulfide" RELATED [ChemIDplus:] synonym: "methylallyl disulphide" RELATED [NIST Chemistry WebBook:] synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CSSCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI:] xref: Beilstein:2070522 "Beilstein Registry Number" xref: ChemIDplus:2179-58-0 "CAS Registry Number" xref: KEGG COMPOUND:2179-58-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2179-58-0 "CAS Registry Number" xref: KEGG COMPOUND:C08383 "KEGG COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:16912 name: trans-1,2-dithiane-4,5-diol alt_id: CHEBI:14715 alt_id: CHEBI:7834 synonym: "rel-(4R,5R)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dithiane-4,5-diol" EXACT [ChemIDplus:] synonym: "trans-4,5-dihydroxy-1,2-dithiane" RELATED [ChemIDplus:] synonym: "oxidized dithiothreitol" RELATED [IntEnz:] synonym: "Oxidized dithiothreitol" RELATED [KEGG COMPOUND:] synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:14193-38-5 "CAS Registry Number" xref: Beilstein:4125743 "Beilstein Registry Number" xref: KEGG COMPOUND:51621-02-4 "CAS Registry Number" xref: KEGG COMPOUND:C01119 "KEGG COMPOUND" is_a: CHEBI:35489 [Term] id: CHEBI:42147 name: (4R,5R)-1,2-dithiane-4,5-diol alt_id: CHEBI:32884 alt_id: CHEBI:42144 synonym: "(4R,5R)-1,2-dithiane-4,5-diol" EXACT [IUPAC:] synonym: "DITHIANE DIOL" RELATED [MSDchem:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1CSSC[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5726667 "Beilstein Registry Number" xref: MSDchem:DTD "MSDchem" is_a: CHEBI:16912 relationship: is_enantiomer_of CHEBI:41837 [Term] id: CHEBI:41837 name: (4S,5S)-1,2-dithiane-4,5-diol alt_id: CHEBI:41830 alt_id: CHEBI:32883 synonym: "(4S,5S)-1,2-dithiane-4,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1CSSC[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:D1D "MSDchem" xref: Beilstein:1280351 "Beilstein Registry Number" is_a: CHEBI:16912 relationship: is_enantiomer_of CHEBI:42147 [Term] id: CHEBI:30063 name: thiocyanogen synonym: "(SCN)2" RELATED [ChEBI:] synonym: "Dirhodan" RELATED [ChEBI:] synonym: "NCSSCN" RELATED [IUPAC:] synonym: "bis[(cyanido--C)sulfur](S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyano disulfide" RELATED [ChemIDplus:] synonym: "disulfanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocyanogen" EXACT [NIST Chemistry WebBook:] synonym: "C2N2S2" RELATED FORMULA [ChEBI:] synonym: "N#CSSC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2N2S2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] xref: Beilstein:1740308 "Beilstein Registry Number" xref: Gmelin:49510 "Gmelin Registry Number" xref: ChemIDplus:505-14-6 "CAS Registry Number" xref: NIST Chemistry WebBook:505-14-6 "CAS Registry Number" is_a: CHEBI:35489 is_a: CHEBI:36867 [Term] id: CHEBI:35921 name: disulfanediol synonym: "HOSSOH" RELATED [IUPAC:] synonym: "dihydroxidodisulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OSSO" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:164020 "Gmelin Registry Number" is_a: CHEBI:35489 relationship: is_conjugate_acid_of CHEBI:35922 [Term] id: CHEBI:48899 name: organosulfonic anhydrides is_a: CHEBI:33261 [Term] id: CHEBI:30253 name: carbon monosulfide synonym: "Carbon monosulfide" EXACT [NIST Chemistry WebBook:] synonym: "Carbon sulfide" RELATED [ChemIDplus:] synonym: "carbon monosulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] synonym: "[C-]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CS/c1-2" RELATED InChI [ChEBI:] xref: Beilstein:1697516 "Beilstein Registry Number" xref: Beilstein:1918616 "Beilstein Registry Number" xref: ChemIDplus:2944-05-0 "CAS Registry Number" xref: NIST Chemistry WebBook:2944-05-0 "CAS Registry Number" xref: Gmelin:648 "Gmelin Registry Number" is_a: CHEBI:33261 [Term] id: CHEBI:23012 name: carbon disulfide synonym: "CS2" RELATED [IUPAC:] synonym: "Carbon disulfide" EXACT [NIST Chemistry WebBook:] synonym: "carbon disulfide" EXACT [ChEBI:] synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon disulphide" RELATED [ChEBI:] synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CS2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "S=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CS2/c2-1-3" RELATED InChI [ChEBI:] xref: ChemIDplus:75-15-0 "CAS Registry Number" xref: NIST Chemistry WebBook:75-15-0 "CAS Registry Number" xref: ChEBI:c0561 "UM-BBD compID" is_a: CHEBI:33261 [Term] id: CHEBI:16573 name: carbonyl sulfide alt_id: CHEBI:3402 alt_id: CHEBI:23021 alt_id: CHEBI:13943 synonym: "C(O)S" RELATED [IUPAC:] synonym: "O=C=S" RELATED [ChEBI:] synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbonyl sulphide" RELATED [ChEBI:] synonym: "oxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "Carbonyl sulfide" EXACT [KEGG COMPOUND:] synonym: "carbonyl sulfide" EXACT [IntEnz:] synonym: "COS" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/COS/c2-1-3" RELATED InChI [ChEBI:] xref: ChemIDplus:463-58-1 "CAS Registry Number" xref: NIST Chemistry WebBook:463-58-1 "CAS Registry Number" xref: KEGG COMPOUND:463-58-1 "CAS Registry Number" xref: KEGG COMPOUND:C07331 "KEGG COMPOUND" xref: ChEBI:c0562 "UM-BBD compID" is_a: CHEBI:33261 [Term] id: CHEBI:25712 name: organoselenium compounds def: "An organoselenium compound is a compound containing at least one carbon-selenium bond." [] synonym: "organoselenium compound" RELATED [ChEBI:] is_a: CHEBI:26628 is_a: CHEBI:36962 [Term] id: CHEBI:36963 name: organooxygen compounds def: "An organooxygen compound is a compound containing at least one carbon-oxygen bond." [] synonym: "organooxygen compound" RELATED [ChEBI:] is_a: CHEBI:36962 is_a: CHEBI:25806 [Term] id: CHEBI:23014 name: carbon oxides synonym: "oxides of carbon" RELATED [ChEBI:] is_a: CHEBI:25701 is_a: CHEBI:36963 [Term] id: CHEBI:16526 name: carbon dioxide alt_id: CHEBI:48829 alt_id: CHEBI:13285 alt_id: CHEBI:13284 alt_id: CHEBI:13282 alt_id: CHEBI:23011 alt_id: CHEBI:3283 alt_id: CHEBI:13283 synonym: "CO(2)" RELATED [UniProt:] synonym: "[CO2]" RELATED [MolBase:] synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "CARBON DIOXIDE" EXACT [MSDchem:] synonym: "CO2" RELATED [KEGG COMPOUND:] synonym: "Carbon dioxide" EXACT [KEGG COMPOUND:] synonym: "CO2" RELATED [IntEnz:] synonym: "CO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CO2/c2-1-3" RELATED InChI [ChEBI:] xref: ChemIDplus:124-38-9 "CAS Registry Number" xref: NIST Chemistry WebBook:124-38-9 "CAS Registry Number" xref: Beilstein:1900390 "Beilstein Registry Number" xref: MolBase:752 "MolBase" xref: Gmelin:989 "Gmelin Registry Number" xref: MSDchem:CO2 "MSDchem" xref: KEGG COMPOUND:124-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C00011 "KEGG COMPOUND" is_a: CHEBI:23014 [Term] id: CHEBI:17245 name: carbon monoxide alt_id: CHEBI:13281 alt_id: CHEBI:3282 alt_id: CHEBI:23013 alt_id: CHEBI:41526 synonym: "C#O" RELATED [ChEBI:] synonym: "[CO]" RELATED [MolBase:] synonym: "carbon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED [IntEnz:] synonym: "CO" RELATED [KEGG COMPOUND:] synonym: "Carbon monoxide" EXACT [KEGG COMPOUND:] synonym: "CARBON MONOXIDE" EXACT [MSDchem:] synonym: "CO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[C-]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CO/c1-2" RELATED InChI [ChEBI:] xref: Beilstein:1900508 "Beilstein Registry Number" xref: Beilstein:3535285 "Beilstein Registry Number" xref: Beilstein:3587264 "Beilstein Registry Number" xref: Gmelin:421 "Gmelin Registry Number" xref: ChemIDplus:630-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:630-08-0 "CAS Registry Number" xref: MolBase:753 "MolBase" xref: KEGG COMPOUND:C00237 "KEGG COMPOUND" xref: ChEBI:c0369 "UM-BBD compID" xref: MSDchem:CMO "MSDchem" is_a: CHEBI:23014 is_a: CHEBI:25355 [Term] id: CHEBI:29334 name: oxidocarbon(2+) synonym: "CO(2+)" RELATED [IUPAC:] synonym: "[CO](2+)" RELATED [ChEBI:] synonym: "carbon monoxide, ion(2+)" RELATED [ChemIDplus:] synonym: "oxidocarbon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CO" RELATED FORMULA [ChEBI:] synonym: "[C+]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CO/c1-2/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15581-40-5 "CAS Registry Number" xref: Gmelin:423 "Gmelin Registry Number" is_a: CHEBI:23014 [Term] id: CHEBI:30086 name: carbon suboxide synonym: "Carbon suboxide" EXACT [ChemIDplus:] synonym: "Carbon suboxide" EXACT [NIST Chemistry WebBook:] synonym: "O=C=C=C=O" RELATED [IUPAC:] synonym: "propa-1,2-diene-1,3-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C3O2" RELATED FORMULA [ChEBI:] synonym: "O=C=C=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3O2/c4-2-1-3-5" RELATED InChI [ChEBI:] xref: ChemIDplus:504-64-3 "CAS Registry Number" xref: NIST Chemistry WebBook:504-64-3 "CAS Registry Number" is_a: CHEBI:23014 [Term] id: CHEBI:35605 name: carbon oxoacids synonym: "oxoacids of carbon" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:36963 [Term] id: CHEBI:29790 name: (hydridodioxido)oxidocarbon(.) synonym: "(dioxidanido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "(hydridodioxido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HOOCO(.)" RELATED [ChEBI:] synonym: "OCOOH(.)" RELATED [IUPAC:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OO[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:29788 [Term] id: CHEBI:29789 name: hydroxidodioxidocarbon(.) synonym: "(HOCO2)(.)" RELATED [ChEBI:] synonym: "HOCO2(.)" RELATED [IUPAC:] synonym: "hydroxidodioxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OC([O])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] is_a: CHEBI:35605 relationship: is_conjugate_acid_of CHEBI:29376 [Term] id: CHEBI:35924 name: peroxols def: "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group." [] synonym: "hydroperoxides" RELATED [IUPAC:] synonym: "organic hydroperoxides" RELATED [ChEBI:] synonym: "peroxols" EXACT IUPAC_NAME [IUPAC:] synonym: "RO2H" RELATED FORMULA [ChEBI:] is_a: CHEBI:35923 is_a: CHEBI:36963 is_a: CHEBI:37863 [Term] id: CHEBI:25644 name: octyl hydroperoxide synonym: "1-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "n-octyl hydroperoxide" RELATED [UM-BBD:] synonym: "octane hydroperoxide" RELATED [UM-BBD:] synonym: "octaneperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "octyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCOO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1698104 "Beilstein Registry Number" xref: UM-BBD:7530-07-6 "CAS Registry Number" xref: UM-BBD:c0608 "UM-BBD compID" is_a: CHEBI:35924 [Term] id: CHEBI:37863 name: chalcoperoxols is_a: CHEBI:36962 [Term] id: CHEBI:37864 name: thioperoxols synonym: "organic thiohydroperoxides" RELATED [ChEBI:] synonym: "thiohydroperoxides" RELATED [IUPAC:] synonym: "thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "thioperoxols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37863 [Term] id: CHEBI:37860 name: SO-thioperoxols is_a: CHEBI:37864 relationship: has_functional_parent CHEBI:37858 [Term] id: CHEBI:37866 name: phenylsulfanol synonym: "PhSOH" RELATED [IUPAC:] synonym: "benzene-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "benzenesulfenic acid" RELATED [IUPAC:] synonym: "C6H6OS" RELATED FORMULA [ChEBI:] synonym: "OSc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H" RELATED InChI [ChEBI:] xref: Beilstein:1927368 "Beilstein Registry Number" xref: ChemIDplus:27610-20-4 "CAS Registry Number" xref: NIST Chemistry WebBook:27610-20-4 "CAS Registry Number" is_a: CHEBI:37860 [Term] id: CHEBI:48272 name: methylsulfanol synonym: "S-methyl thiohydroperoxide" RELATED [IUPAC:] synonym: "CH3-S-OH" RELATED [IUPAC:] synonym: "methane-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:] synonym: "methanesulfenic acid" RELATED [NIST Chemistry WebBook:] synonym: "CH4OS" RELATED FORMULA [ChEBI:] synonym: "CSO" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4OS/c1-3-2/h2H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2035796 "Beilstein Registry Number" xref: ChemIDplus:62965-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:62965-22-4 "CAS Registry Number" is_a: CHEBI:37860 [Term] id: CHEBI:37865 name: OS-thioperoxols is_a: CHEBI:37864 [Term] id: CHEBI:38278 name: organoboron compounds def: "An organoboron compound is a compound containing at least one carbon-boron bond." [] synonym: "organoboron compound" RELATED [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:33285 [Term] id: CHEBI:38279 name: carboranes def: "A class of boron compound of general formula [(CH)a(BH)mHb](c) where c can be positive, negative or zero. The CH groups occupy polyhedron vertices, and other hydrogen atoms are either bridging or terminal." [] synonym: "Carbaboran" RELATED [ChEBI:] synonym: "Carboran" RELATED [ChEBI:] synonym: "carbaboranes" EXACT IUPAC_NAME [IUPAC:] synonym: "carborane" RELATED [ChEBI:] synonym: "carboranes" EXACT [IUPAC:] is_a: CHEBI:38278 [Term] id: CHEBI:38282 name: dicarba-closo-dodecaborane(12) synonym: "B10C2H12" RELATED [IUPAC:] synonym: "Carboran" RELATED [ChemIDplus:] synonym: "carborane" RELATED [ChemIDplus:] synonym: "dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicarbadodecaborane" RELATED [ChemIDplus:] synonym: "dicarbadodecaborane(12)" RELATED [ChemIDplus:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12402-95-8 "CAS Registry Number" is_a: CHEBI:38279 [Term] id: CHEBI:38283 name: 1,2-dicarba-closo-dodecaborane(12) synonym: "1,2-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "o-barene" RELATED [ChemIDplus:] synonym: "o-carborane" RELATED [NIST Chemistry WebBook:] synonym: "o-carborane(12)" RELATED [ChemIDplus:] synonym: "o-dicarbadodecaborane(12)" RELATED [ChemIDplus:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]3%12%13([H])[B]45%14([H])[B]6%15%16([H])[B]78%17([H])[B]9%10%18([H])[C]%11%12%19([H])[B]%13%14%15([H])[C]%16%17%18%19[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:16872-09-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16872-09-6 "CAS Registry Number" xref: Gmelin:27211 "Gmelin Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38284 name: 1,7-dicarba-closo-dodecaborane(12) synonym: "1,7-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,7-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "1,7-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "m-barene" RELATED [ChemIDplus:] synonym: "m-carborane" RELATED [NIST Chemistry WebBook:] synonym: "m-dicarbadodecaborane" RELATED [NIST Chemistry WebBook:] synonym: "neobarene" RELATED [ChemIDplus:] synonym: "neocarborane" RELATED [ChemIDplus:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]3%12%13([H])[B]45%14([H])[B]6%15%16([H])[B]78%17([H])[B]%15%18%19([H])[B]%10%12([H])([C]9%11%17%18[H])[C]%13%14%16%19[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H12B10/c1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10/h1-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:16986-24-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16986-24-6 "CAS Registry Number" xref: Gmelin:27210 "Gmelin Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38285 name: 1,12-dicarba-closo-dodecaborane(12) synonym: "1,12-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,12-dicarbadodecaborane(12)" RELATED [NIST Chemistry WebBook:] synonym: "p-carborane" RELATED [ChEBI:] synonym: "C2H12B10" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]8%12%13([H])[B]%10%14%15([H])[B]%16%17%18([H])[B]35([H])([B]6%16%19([H])[B]%12%14%17([H])[C]79%13%19[H])[C]4%11%15%18[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H12B10/c1-3-4(1)6(1)7(1)5(1,3)9(3)2-8(3,4,9)10(2,4,6)12(2,6,7)11(2,5,7)9/h1-12H" RELATED InChI [ChEBI:] xref: ChemIDplus:20644-12-6 "CAS Registry Number" xref: Gmelin:27236 "Gmelin Registry Number" is_a: CHEBI:38282 [Term] id: CHEBI:38294 name: dicarba-nido-undecaborane(11) synonym: "dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H11B9" RELATED FORMULA [ChEBI:] is_a: CHEBI:38279 [Term] id: CHEBI:38293 name: 7,8-dicarba-nido-undecaborane(11) synonym: "7,8-dicarba-nido-undecaborane(11)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H11B9" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]1%10([H])[B]2%11%12([H])[B]34%13([H])[B]56%14([H])[B]78%15([H])[B]9%10%11([H])[B]%12%13%14%15[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] xref: Gmelin:260943 "Gmelin Registry Number" is_a: CHEBI:38294 [Term] id: CHEBI:38895 name: cyanotriphenylborate(1-) synonym: "(cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "C19H15BN" RELATED FORMULA [ChEBI:] synonym: "N#C[B-](c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1" RELATED InChI [ChEBI:] xref: Beilstein:3910397 "Beilstein Registry Number" xref: Gmelin:53607 "Gmelin Registry Number" relationship: is_part_of CHEBI:34659 is_a: CHEBI:38278 [Term] id: CHEBI:27594 name: carbon alt_id: CHEBI:23009 alt_id: CHEBI:3399 synonym: "6C" RELATED [IUPAC:] synonym: "C" RELATED [IUPAC:] synonym: "Kohlenstoff" RELATED [ChEBI:] synonym: "carbon" EXACT IUPAC_NAME [IUPAC:] synonym: "carbone" RELATED [ChEBI:] synonym: "carbonium" RELATED [ChEBI:] synonym: "carbono" RELATED [ChEBI:] synonym: "C" RELATED [KEGG COMPOUND:] synonym: "Carbon" EXACT [KEGG COMPOUND:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: WebElements:C "WebElements" xref: KEGG COMPOUND:7440-44-0 "CAS Registry Number" xref: KEGG COMPOUND:C06265 "KEGG COMPOUND" is_a: CHEBI:33306 relationship: is_part_of CHEBI:25700 is_a: CHEBI:33937 is_a: CHEBI:25585 [Term] id: CHEBI:36930 name: carbon-10 synonym: "(10)6C" RELATED [IUPAC:] synonym: "(10)C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 10" RELATED [ChemIDplus:] synonym: "carbon-10" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[10C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/i1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:15578-68-4 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36929 name: carbon-11 synonym: "(11)6C" RELATED [IUPAC:] synonym: "(11)C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 11" RELATED [ChemIDplus:] synonym: "carbon-11" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[11C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14333-33-6 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36931 name: carbon-12 synonym: "(12)6C" RELATED [IUPAC:] synonym: "(12)C" RELATED [IUPAC:] synonym: "carbon-12" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[12C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:27594 [Term] id: CHEBI:36928 name: carbon-13 synonym: "(13)6C" RELATED [IUPAC:] synonym: "(13)C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 13" RELATED [ChemIDplus:] synonym: "carbon-13" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon-13 atom" RELATED [ChemIDplus:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[13C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14762-74-4 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:36927 name: carbon-14 synonym: "(14)6C" RELATED [IUPAC:] synonym: "(14)C" RELATED [IUPAC:] synonym: "carbon, isotope of mass 14" RELATED [ChemIDplus:] synonym: "carbon-14" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[14C]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/i1+2" RELATED InChI [ChEBI:] xref: ChemIDplus:14762-75-5 "CAS Registry Number" is_a: CHEBI:27594 [Term] id: CHEBI:33415 name: elemental carbon synonym: "carbon" RELATED [ChemIDplus:] xref: ChemIDplus:7440-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:82600-58-6 "CAS Registry Number" xref: Gmelin:8868 "Gmelin Registry Number" is_a: CHEBI:25700 is_a: CHEBI:33259 [Term] id: CHEBI:33416 name: fullerenes def: "Compounds composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms." [] synonym: "fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "fullerenes" EXACT [IUPAC:] is_a: CHEBI:33415 is_a: CHEBI:33640 [Term] id: CHEBI:33128 name: C60 fullerene synonym: "(C60-Ih)[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "Buckyball" RELATED [ChEBI:] synonym: "C60 fullerene" EXACT [ChemIDplus:] synonym: "[5,6]fullerene-C60-Ih" RELATED [ChemIDplus:] synonym: "[60-Ih]fullerene" RELATED [IUPAC:] synonym: "buckminsterfullerene" RELATED [NIST Chemistry WebBook:] synonym: "footballene" RELATED [ChemIDplus:] synonym: "fullerene 60" RELATED [ChemIDplus:] synonym: "fullerene C60" RELATED [ChemIDplus:] synonym: "soccerballene" RELATED [ChEBI:] synonym: "C60" RELATED FORMULA [ChEBI:] synonym: "c12c3c4c5c1c6c7c8c2c9c%10c3c%11c%12c4c%13c%14c5c%15c6c%16c7c%17c%18c8c9c%19c%20c%10c%11c%21c%22c%12c%13c%23c%24c%14c%15c%25c%16c%26c%17c%27c%18c%19c%28c%20c%21c%29c%22c%23c%30c%24c%25c%26c%31c%27c%28c%29c%30%31" RELATED SMILES [ChEBI:] synonym: "InChI=1/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59" RELATED InChI [ChEBI:] xref: Gmelin:100331 "Gmelin Registry Number" xref: Beilstein:5901022 "Beilstein Registry Number" xref: ChemIDplus:99685-96-8 "CAS Registry Number" xref: NIST Chemistry WebBook:99685-96-8 "CAS Registry Number" is_a: CHEBI:33416 [Term] id: CHEBI:33195 name: C70 fullerene synonym: "(C70-D5h(6))[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:] synonym: "C70 fullerene" EXACT [ChemIDplus:] synonym: "[70-D5h]fullerene" RELATED [IUPAC:] synonym: "fullerene 70" RELATED [ChemIDplus:] synonym: "fullerene C70" RELATED [ChemIDplus:] synonym: "rugbyballene" RELATED [ChEBI:] synonym: "C70" RELATED FORMULA [ChEBI:] synonym: "c12c3c4c5c1c6c7c8c2c9c%10c3c%11c%12c4c%13c%14c5c%15c6c%16c7c%17c%18c8c9c%19c%20c%10c%11c%21c%22c%12c%13c%23c%24c%14c%15c%25c%16c%26c%17c%27c%28c%18c%19c%29c%30c%20c%21c%31c%30c%32c(c%28%29)c%33c%27c%26c%34c%25c%24c%35c%36c%23c%22c%31c%36c%32c%33c%34%35" RELATED SMILES [ChEBI:] synonym: "InChI=1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64" RELATED InChI [ChEBI:] xref: ChemIDplus:115383-22-7 "CAS Registry Number" xref: NIST Chemistry WebBook:115383-22-7 "CAS Registry Number" xref: Beilstein:6843004 "Beilstein Registry Number" is_a: CHEBI:33416 [Term] id: CHEBI:33417 name: diamond def: "An allotropic form of the element carbon with cubic structure which is thermodynamically stable at pressures above 6 GPa at room temperature and metastable at atmospheric pressure. At low pressures diamond converts rapidly to graphite at temperatures above 1900 K in an inert atmosphere. The chemical bonding between the carbon atoms is covalent with sp(3) hybridization." [] synonym: "Cn" RELATED [IUPAC:] synonym: "Diamant" RELATED [ChEBI:] synonym: "carbon(cF8)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamond" EXACT [NIST Chemistry WebBook:] synonym: "C" RELATED FORMULA [ChEBI:] xref: Gmelin:13847 "Gmelin Registry Number" xref: Gmelin:15667 "Gmelin Registry Number" xref: ChemIDplus:7782-40-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-40-3 "CAS Registry Number" is_a: CHEBI:33415 is_a: CHEBI:46730 [Term] id: CHEBI:33418 name: graphite def: "An allotropic form of the element carbon consisting of layers of hexagonally arranged carbon atoms in a planar condensed ring system (graphene layers). The layers are stacked parallel to each other in a three-dimensional crystalline long-range order. There are two allotropic forms with different stacking arrangements, hexagonal and rhombohedral. The chemical bonds within the layers are covalent with sp(2) hybridization and with a C--C distance of 141.7 pm. The weak bonds between the layers are metallic with a strength comparable to van der Waals bonding only." [] synonym: "Cn" RELATED [IUPAC:] synonym: "Graphit" RELATED [ChEBI:] synonym: "Plumbago" RELATED [ChemIDplus:] synonym: "black lead" RELATED [ChemIDplus:] synonym: "graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "mineral carbon" RELATED [NIST Chemistry WebBook:] synonym: "C" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:12751-41-6 "CAS Registry Number" xref: Gmelin:22250 "Gmelin Registry Number" xref: ChemIDplus:7782-42-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-42-5 "CAS Registry Number" is_a: CHEBI:33415 is_a: CHEBI:46730 [Term] id: CHEBI:36973 name: graphene def: "A single carbon layer of the graphite structure, describing its nature by analogy to a polycyclic aromatic hydrocarbon of quasi infinite size." [] synonym: "graphene" EXACT [IUPAC:] synonym: "graphene layer" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:33418 [Term] id: CHEBI:36977 name: hexagonal graphite def: "The thermodynamically stable form of graphite with an ABAB stacking sequence of the graphene layers. Hexagonal graphite is thermodynamically stable below approximately 2600 K and 6 GPa." [] synonym: "carbon(hP4)" EXACT IUPAC_NAME [IUPAC:] synonym: "graphite" RELATED [ChEBI:] synonym: "hexagonal graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] xref: Gmelin:38718 "Gmelin Registry Number" is_a: CHEBI:33418 [Term] id: CHEBI:36978 name: rhombohedral graphite def: "A thermodynamically unstable allotropic form of graphite with an ABCABC stacking sequence of the layers." [] synonym: "carbon(hR6)" EXACT IUPAC_NAME [IUPAC:] synonym: "rhombohedral graphite" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] xref: Gmelin:46622 "Gmelin Registry Number" is_a: CHEBI:33418 [Term] id: CHEBI:33419 name: monoatomic carbon synonym: "atomic carbon" RELATED [ChEBI:] synonym: "C" RELATED FORMULA [ChEBI:] is_a: CHEBI:33415 is_a: CHEBI:33238 [Term] id: CHEBI:29434 name: carbide(4-) synonym: "C(4-)" RELATED [IUPAC:] synonym: "carbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanetetraide" EXACT IUPAC_NAME [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/q-4" RELATED InChI [ChEBI:] is_a: CHEBI:33419 [Term] id: CHEBI:29436 name: carbon(1+) synonym: "C(+)" RELATED [IUPAC:] synonym: "carbon cation" RELATED [NIST Chemistry WebBook:] synonym: "carbon(1+)" EXACT [IUPAC:] synonym: "C" RELATED FORMULA [ChEBI:] synonym: "[C+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14067-05-1 "CAS Registry Number" is_a: CHEBI:33419 [Term] id: CHEBI:33420 name: diatomic carbon synonym: "C2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33415 [Term] id: CHEBI:30082 name: dicarbide(1-) synonym: "C2(-)" RELATED [IUPAC:] synonym: "[C2](-)" RELATED [ChEBI:] synonym: "dicarbide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2/c1-2/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:50802-47-6 "CAS Registry Number" is_a: CHEBI:33420 [Term] id: CHEBI:30083 name: dicarbon synonym: "C2" RELATED [IUPAC:] synonym: "dicarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12070-15-4 "CAS Registry Number" xref: Gmelin:196 "Gmelin Registry Number" is_a: CHEBI:33420 [Term] id: CHEBI:30084 name: dicarbon(1+) synonym: "C2(+)" RELATED [IUPAC:] synonym: "[C2](+)" RELATED [ChEBI:] synonym: "dicarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2" RELATED FORMULA [ChEBI:] synonym: "[C]#[C+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33420 [Term] id: CHEBI:33653 name: aliphatic compounds def: "Acyclic or cyclic, saturated or unsaturated carbon compounds, excluding aromatic compounds." [] synonym: "aliphatic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25700 [Term] id: CHEBI:33654 name: alicyclic compounds def: "Aliphatic compounds having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." [] synonym: "alicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33653 is_a: CHEBI:33598 [Term] id: CHEBI:33667 name: benzynes def: "1,2-didehydrobenzene and its derivatives formed by substitution." [] synonym: "benzynes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33654 [Term] id: CHEBI:33832 name: organic cyclic compounds synonym: "organic cyclic compound" RELATED [ChEBI:] is_a: CHEBI:25700 [Term] id: CHEBI:33598 name: carbocyclic compounds def: "Cyclic compounds in which all of the ring members are carbon atoms." [] synonym: "carbocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "carbocyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "." RELATED FORMULA [ChEBI:] is_a: CHEBI:33597 is_a: CHEBI:33832 [Term] id: CHEBI:33836 name: benzenoid aromatic compounds is_a: CHEBI:33659 is_a: CHEBI:33598 [Term] id: CHEBI:22888 name: biphenyls is_a: CHEBI:33836 is_a: CHEBI:36820 [Term] id: CHEBI:22496 name: aminobiphenyls is_a: CHEBI:22888 [Term] id: CHEBI:29010 name: 2'-aminobiphenyl-2,3-diol alt_id: CHEBI:19233 alt_id: CHEBI:834 synonym: "2'-amino-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-Aminobiphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccccc1-c2cccc(O)c2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2" RELATED InChI [ChEBI:] xref: Beilstein:8621165 "Beilstein Registry Number" xref: ChEBI:c0445 "UM-BBD compID" xref: KEGG COMPOUND:C08061 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:16205 is_a: CHEBI:22496 [Term] id: CHEBI:1784 name: biphenyl-4-amine synonym: "4-Aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "4-amino-1,1'-biphenyl" RELATED [ChemIDplus:] synonym: "4-aminodiphenyl" RELATED [ChemIDplus:] synonym: "4-biphenylamine" RELATED [ChemIDplus:] synonym: "p-aminodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p-biphenylamine" RELATED [ChemIDplus:] synonym: "p-phenylaniline" RELATED [NIST Chemistry WebBook:] synonym: "p-xenylamine" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-4-ylamine" RELATED [NIST Chemistry WebBook:] synonym: "paraaminodiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" RELATED InChI [ChEBI:] xref: Gmelin:365629 "Gmelin Registry Number" xref: Beilstein:386533 "Beilstein Registry Number" xref: ChemIDplus:92-67-1 "CAS Registry Number" xref: KEGG COMPOUND:92-67-1 "CAS Registry Number" xref: NIST Chemistry WebBook:92-67-1 "CAS Registry Number" xref: KEGG COMPOUND:C10998 "KEGG COMPOUND" is_a: CHEBI:22496 [Term] id: CHEBI:16580 name: N-hydroxy-4-aminobiphenyl alt_id: CHEBI:7296 alt_id: CHEBI:12601 alt_id: CHEBI:21736 synonym: "4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "4-hydroxyaminobiphenyl" RELATED [ChemIDplus:] synonym: "4-hydroxylaminobiphenyl" RELATED [ChemIDplus:] synonym: "N-1,1'-biphenyl-4-ylhydroxylamine" RELATED [ChEBI:] synonym: "N-4-biphenylylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-hydroxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Hydroxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "N-hydroxy-4-aminobiphenyl" EXACT [IntEnz:] synonym: "C12H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "ONc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03622 "KEGG COMPOUND" xref: ChemIDplus:6810-26-0 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:35435 name: 4'-amino-biphenyl-4-ol synonym: "4'-amino-4-biphenylol" RELATED [ChemIDplus:] synonym: "4'-amino-[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-amino-4'-hydroxybiphenol" RELATED [ChemIDplus:] synonym: "4-amino-4'-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "C12H11NO" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)-c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1204-79-1 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:16434 name: N-hydroxy-4-acetylaminobiphenyl alt_id: CHEBI:7295 alt_id: CHEBI:21735 alt_id: CHEBI:12600 synonym: "N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-4-Biphenylylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "N-Acetyl-4-biphenylhydroxylamine" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidobiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetamidodiphenyl" RELATED [ChemIDplus:] synonym: "N-Hydroxy-N-4-biphenylacetamide" RELATED [ChemIDplus:] synonym: "N-Hydroxy-4-acetylaminobiphenyl" EXACT [KEGG COMPOUND:] synonym: "N-hydroxy-4-acetylaminobiphenyl" EXACT [IntEnz:] synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)c1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04081 "KEGG COMPOUND" xref: Beilstein:2807692 "Beilstein Registry Number" xref: ChemIDplus:4463-22-3 "CAS Registry Number" relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:32649 name: N-hydroxy-4-aminobiphenyl O-glucuronide synonym: "1-O-([1,1'-biphenyl-4-yl]amino)-beta-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-hydroxy-4-aminobiphenyl glucuronide" RELATED [ChEBI:] synonym: "C18H19NO7" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c3ccccc3)O[C@@H]([C@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1/f/h23H" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:16395 name: N-acetoxy-1,1'-biphenyl-4-amine alt_id: CHEBI:12541 alt_id: CHEBI:32703 alt_id: CHEBI:21493 alt_id: CHEBI:7103 synonym: "N-hydroxy-4-aminobiphenyl O-acetylated conjugate" RELATED [ChEBI:] synonym: "O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetoxy-4-aminobiphenyl" RELATED [IntEnz:] synonym: "N-acetyloxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Acetoxy-4-aminobiphenyl" RELATED [KEGG COMPOUND:] synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)ONc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:119273-47-1 "CAS Registry Number" xref: Beilstein:3545465 "Beilstein Registry Number" xref: KEGG COMPOUND:C03621 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:1784 [Term] id: CHEBI:17097 name: biphenyl alt_id: CHEBI:22887 alt_id: CHEBI:3113 alt_id: CHEBI:13909 synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-Biphenyl" RELATED [KEGG COMPOUND:] synonym: "1,1'-Diphenyl" RELATED [KEGG COMPOUND:] synonym: "Biphenyl" EXACT [KEGG COMPOUND:] synonym: "Phenylbenzene" RELATED [KEGG COMPOUND:] synonym: "biphenyl" EXACT [IntEnz:] synonym: "C12H10" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:1634058 "Beilstein Registry Number" xref: Gmelin:3808 "Gmelin Registry Number" xref: ChemIDplus:92-52-4 "CAS Registry Number" xref: NIST Chemistry WebBook:92-52-4 "CAS Registry Number" xref: ChEBI:c0371 "UM-BBD compID" xref: KEGG COMPOUND:92-52-4 "CAS Registry Number" xref: KEGG COMPOUND:C06588 "KEGG COMPOUND" is_a: CHEBI:22888 [Term] id: CHEBI:24681 name: hydroxybiphenyls is_a: CHEBI:22888 [Term] id: CHEBI:28517 name: biphenyl-2,2',3-triol alt_id: CHEBI:19276 alt_id: CHEBI:852 synonym: "2,2',3-biphenyltriol" RELATED [ChemIDplus:] synonym: "3-(2-hydroxyphenyl)catechol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2,2',3-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2',3-Trihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1O)-c2ccccc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H" RELATED InChI [ChEBI:] xref: Beilstein:2581185 "Beilstein Registry Number" xref: ChemIDplus:91368-55-7 "CAS Registry Number" xref: ChEBI:c0040 "UM-BBD compID" xref: KEGG COMPOUND:C03569 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:28970 name: biphenyl-2,2'-diol alt_id: CHEBI:19282 alt_id: CHEBI:856 synonym: "2,2'-biphenol" RELATED [ChemIDplus:] synonym: "2,2'-dihydroxy-1,1'-biphenyl" RELATED [NIST Chemistry WebBook:] synonym: "2,2'-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-dihydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o,o'-diphenol" RELATED [NIST Chemistry WebBook:] synonym: "o-dihydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-2,2'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c2ccccc2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1638363 "Beilstein Registry Number" xref: ChemIDplus:1806-29-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1806-29-7 "CAS Registry Number" xref: Gmelin:51261 "Gmelin Registry Number" xref: KEGG COMPOUND:C03209 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:16205 name: biphenyl-2,3-diol alt_id: CHEBI:13910 alt_id: CHEBI:19321 alt_id: CHEBI:3114 alt_id: CHEBI:11428 alt_id: CHEBI:41216 synonym: "(1,1'-biphenyl)-2,3-diol" RELATED [ChemIDplus:] synonym: "2,3-biphenyldiol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-2,3-diol" EXACT [IntEnz:] synonym: "2,3-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-Phenylcatechol" RELATED [KEGG COMPOUND:] synonym: "Biphenyl-2,3-diol" EXACT [KEGG COMPOUND:] synonym: "2,3-dihydroxybiphenyl" RELATED [IntEnz:] synonym: "BIPHENYL-2,3-DIOL" EXACT [MSDchem:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(-c2ccccc2)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:1133-63-7 "CAS Registry Number" xref: Beilstein:1869593 "Beilstein Registry Number" xref: ChEBI:c0373 "UM-BBD compID" xref: KEGG COMPOUND:1133-63-7 "CAS Registry Number" xref: KEGG COMPOUND:C02526 "KEGG COMPOUND" xref: MSDchem:BPY "MSDchem" is_a: CHEBI:24681 [Term] id: CHEBI:49512 name: 2'-chlorobiphenyl-2,3-diol alt_id: CHEBI:32919 alt_id: CHEBI:49511 synonym: "2'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "2'-CHLORO-BIPHENYL-2,3-DIOL" RELATED [MSDchem:] synonym: "C12H9ClO2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1O)-c2ccccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" RELATED InChI [ChEBI:] xref: Beilstein:8410416 "Beilstein Registry Number" xref: MSDchem:BP3 "MSDchem" relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:49509 name: 2',6'-dichlorobiphenyl-2,3-diol alt_id: CHEBI:49508 alt_id: CHEBI:32923 synonym: "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" RELATED [MSDchem:] synonym: "2',6'-dichloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2O2" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc(c1O)-c2c(Cl)cccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" RELATED InChI [ChEBI:] xref: MSDchem:BP6 "MSDchem" relationship: has_functional_parent CHEBI:16205 [Term] id: CHEBI:17043 name: biphenyl-2-ol alt_id: CHEBI:19629 alt_id: CHEBI:1146 alt_id: CHEBI:11591 synonym: "o-diphenylol" RELATED [ChemIDplus:] synonym: "o-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "o-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "o-phenylphenol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Biphenylol" RELATED [KEGG COMPOUND:] synonym: "2-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "2-hydroxybiphenyl" RELATED [IntEnz:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccccc1-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:90-43-7 "CAS Registry Number" xref: ChemIDplus:90-43-7 "CAS Registry Number" xref: ChEBI:c0269 "UM-BBD compID" xref: KEGG COMPOUND:90-43-7 "CAS Registry Number" xref: KEGG COMPOUND:C02499 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:24680 name: hydroxybiphenyl is_a: CHEBI:24681 [Term] id: CHEBI:34367 name: biphenyl-4,4'-diol synonym: "4,4'-Biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "4,4'-Dihydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "4,4'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dioxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-biphenol" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-dihydroxybiphenyl" RELATED [ChemIDplus:] synonym: "DOD" RELATED [NIST Chemistry WebBook:] synonym: "[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" RELATED InChI [ChEBI:] xref: ChemIDplus:92-88-6 "CAS Registry Number" xref: KEGG COMPOUND:92-88-6 "CAS Registry Number" xref: NIST Chemistry WebBook:92-88-6 "CAS Registry Number" xref: KEGG COMPOUND:C14297 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:34223 name: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol synonym: "2,3,5,6-Tetrachloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2,3,5,6-tetrachloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H6Cl4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2c(Cl)c(Cl)c(O)c(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H" RELATED InChI [ChEBI:] xref: ChemIDplus:100702-98-5 "CAS Registry Number" xref: KEGG COMPOUND:100702-98-5 "CAS Registry Number" xref: KEGG COMPOUND:C14196 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34367 [Term] id: CHEBI:34267 name: 2-chloro-1,1'-biphenyl-4,4'-diol synonym: "2-Chloro-(1,1'-biphenyl)-4,4'-diol" RELATED [KEGG COMPOUND:] synonym: "2-Chloro-4,4'-biphenyldiol" RELATED [KEGG COMPOUND:] synonym: "2-chloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-dihydroxy-2'-chlorobiphenyl" RELATED [ChemIDplus:] synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2ccc(O)cc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H" RELATED InChI [ChEBI:] xref: ChemIDplus:56858-70-9 "CAS Registry Number" xref: KEGG COMPOUND:56858-70-9 "CAS Registry Number" xref: KEGG COMPOUND:C14191 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34367 [Term] id: CHEBI:34422 name: biphenyl-4-ol synonym: "4-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "4-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "4-biphenylol" RELATED [ChemIDplus:] synonym: "4-diphenylol" RELATED [ChemIDplus:] synonym: "4-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "p-biphenylol" RELATED [ChemIDplus:] synonym: "p-hydroxybiphenyl" RELATED [ChemIDplus:] synonym: "p-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "p-phenylphenol" RELATED [ChemIDplus:] synonym: "para-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "para-phenylphenol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" RELATED InChI [ChEBI:] xref: ChemIDplus:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:92-69-3 "CAS Registry Number" xref: NIST Chemistry WebBook:92-69-3 "CAS Registry Number" xref: KEGG COMPOUND:C14224 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:34338 name: biphenyl-3-ol synonym: "3-Hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "3-Phenylphenol" RELATED [KEGG COMPOUND:] synonym: "3-biphenylol" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxydiphenyl" RELATED [ChemIDplus:] synonym: "m-hydroxybiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "m-hydroxydiphenyl" RELATED [NIST Chemistry WebBook:] synonym: "m-phenylphenol" RELATED [ChemIDplus:] synonym: "[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "biphenyl-3-ol" EXACT [ChemIDplus:] synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)-c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" RELATED InChI [ChEBI:] xref: Beilstein:1907938 "Beilstein Registry Number" xref: Gmelin:2309245 "Gmelin Registry Number" xref: ChemIDplus:580-51-8 "CAS Registry Number" xref: KEGG COMPOUND:580-51-8 "CAS Registry Number" xref: NIST Chemistry WebBook:580-51-8 "CAS Registry Number" xref: KEGG COMPOUND:C14342 "KEGG COMPOUND" is_a: CHEBI:24681 [Term] id: CHEBI:34189 name: 2',3',4',5'-tetrachlorobiphenyl-3-ol synonym: "2',3',4',5'-Tetrachloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2',3',4',5'-Tetrachloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',3',4',5'-tetrachloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Oc1cccc(c1)-c2cc(Cl)c(Cl)c(Cl)c2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H" RELATED InChI [ChEBI:] xref: ChemIDplus:67651-37-0 "CAS Registry Number" xref: KEGG COMPOUND:67651-37-0 "CAS Registry Number" xref: Beilstein:8325291 "Beilstein Registry Number" xref: KEGG COMPOUND:C14733 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34338 [Term] id: CHEBI:34192 name: 2',5'-dichlorobiphenyl-3-ol synonym: "2',5'-Dichloro-3-biphenylol" RELATED [KEGG COMPOUND:] synonym: "2',5'-Dichloro-3-hydroxybiphenyl" RELATED [KEGG COMPOUND:] synonym: "2',5'-dichloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8Cl2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(c1)-c2cc(Cl)ccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H" RELATED InChI [ChEBI:] xref: Beilstein:1875685 "Beilstein Registry Number" xref: KEGG COMPOUND:53905-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C14734 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:34338 [Term] id: CHEBI:25961 name: phenanthrenes is_a: CHEBI:35703 is_a: CHEBI:33836 is_a: CHEBI:38032 [Term] id: CHEBI:27753 name: 1-methoxyphenanthrene alt_id: CHEBI:638 alt_id: CHEBI:19058 synonym: "1-methoxyphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl 1-phenanthryl ether" RELATED [IUPAC:] synonym: "1-Methoxyphenanthrene" EXACT [KEGG COMPOUND:] synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cccc2c1ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1956592 "Beilstein Registry Number" xref: KEGG COMPOUND:834-99-1 "CAS Registry Number" xref: KEGG COMPOUND:C11433 "KEGG COMPOUND" xref: UM-BBD:c0451 "UM-BBD compID" is_a: CHEBI:25961 [Term] id: CHEBI:37454 name: 9,10-phenanthroquinone alt_id: CHEBI:20817 alt_id: CHEBI:2330 synonym: "9,10-phenanthrenequinone" RELATED [UM-BBD:] synonym: "phenanthrene-9,10-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-Phenanthrenedione" RELATED [KEGG COMPOUND:] synonym: "9,10-Phenanthroquinone" EXACT [KEGG COMPOUND:] synonym: "Phenanthraquinone" RELATED [KEGG COMPOUND:] synonym: "Phenanthrenequinone" RELATED [KEGG COMPOUND:] synonym: "C14H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C(=O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:608838 "Beilstein Registry Number" xref: ChemIDplus:84-11-7 "CAS Registry Number" xref: NIST Chemistry WebBook:84-11-7 "CAS Registry Number" xref: UM-BBD:c0511 "UM-BBD compID" xref: KEGG COMPOUND:84-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03243 "KEGG COMPOUND" is_a: CHEBI:25961 [Term] id: CHEBI:23738 name: dihydrophenanthrenediol synonym: "dihydrophenanthrenediols" RELATED [ChEBI:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 [Term] id: CHEBI:37464 name: 3,4-dihydrophenanthrene-3,4-diol synonym: "3,4-dihydro-3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "3,4-dihydromorphol" RELATED [ChemIDplus:] synonym: "3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene-3,4-dihydrodiol" RELATED [ChemIDplus:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2ccc3ccccc3c2C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:20057-09-4 "CAS Registry Number" is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:16760 [Term] id: CHEBI:27051 name: trans-3,4-dihydrophenanthrene-3,4-diol synonym: "rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "trans-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-trans-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: UM-BBD:c0495 "UM-BBD compID" is_a: CHEBI:37464 [Term] id: CHEBI:37467 name: (3S,4S)-3,4-dihydrophenanthrene-3,4-diol synonym: "(3S,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:5264942 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:37468 is_a: CHEBI:27051 [Term] id: CHEBI:37468 name: (3R,4R)-3,4-dihydrophenanthrene-3,4-diol synonym: "(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1912841 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:37467 is_a: CHEBI:27051 [Term] id: CHEBI:23286 name: cis-3,4-dihydrophenanthrene-3,4-diol synonym: "cis-3,4-dihydro-3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "cis-3,4-dihydrophenanthrene-3,4-diol" EXACT [UM-BBD:] synonym: "cis-3,4-dihydroxy-3,4-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "rel-(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenanthrene-cis-3,4-dihydrodiol" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: Beilstein:4679676 "Beilstein Registry Number" xref: UM-BBD:c0434 "UM-BBD compID" is_a: CHEBI:37464 [Term] id: CHEBI:37465 name: (3R,4S)-3,4-dihydrophenanthrene-3,4-diol synonym: "(3R,4S)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:8143929 "Beilstein Registry Number" relationship: is_enantiomer_of CHEBI:15386 is_a: CHEBI:23286 [Term] id: CHEBI:15386 name: (3S,4R)-3,4-dihydrophenanthrene-3,4-diol alt_id: CHEBI:54 alt_id: CHEBI:10751 synonym: "(+)-cis-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)-cis-3,4-Dihydrophenanthrene-3,4-diol" RELATED [KEGG COMPOUND:] synonym: "cis-3,4-Dihydroxy-3,4-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "(+)-cis-3,4-dihydrophenanthrene-3,4-diol" RELATED [IntEnz:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1912842 "Beilstein Registry Number" xref: Beilstein:5264943 "Beilstein Registry Number" xref: KEGG COMPOUND:C04468 "KEGG COMPOUND" relationship: is_enantiomer_of CHEBI:37465 is_a: CHEBI:23286 [Term] id: CHEBI:37469 name: 9,10-dihydrophenanthrene-9,10-diol synonym: "9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C(O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] xref: Beilstein:2332681 "Beilstein Registry Number" xref: Gmelin:566794 "Gmelin Registry Number" is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:20814 [Term] id: CHEBI:37470 name: trans-9,10-dihydrophenanthrene-9,10-diol synonym: "(E)-9,10-dihydro-9,10-phenanthrenediol" RELATED [ChemIDplus:] synonym: "(E)-9,10-dihydroxy-9,10-dihydrophenanthrene" RELATED [ChemIDplus:] synonym: "rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3204737 "Beilstein Registry Number" xref: ChemIDplus:572-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:572-41-8 "CAS Registry Number" is_a: CHEBI:37469 [Term] id: CHEBI:28951 name: (9S,10S)-9,10-dihydrophenanthrene-9,10-diol alt_id: CHEBI:27065 alt_id: CHEBI:10718 synonym: "(9S,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-9(S),10(S)-Dihydrodiolphenanthrene" RELATED [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1[C@@H](O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2215123 "Beilstein Registry Number" xref: Beilstein:5743771 "Beilstein Registry Number" xref: UM-BBD:c0453 "UM-BBD compID" xref: KEGG COMPOUND:C11428 "KEGG COMPOUND" is_a: CHEBI:37470 relationship: is_enantiomer_of CHEBI:27066 [Term] id: CHEBI:27066 name: (9R,10R)-9,10-dihydrophenanthrene-9,10-diol synonym: "(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-9R,10R-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@H](O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2053335 "Beilstein Registry Number" xref: Beilstein:5743772 "Beilstein Registry Number" xref: UM-BBD:c0534 "UM-BBD compID" is_a: CHEBI:37470 relationship: is_enantiomer_of CHEBI:28951 [Term] id: CHEBI:37471 name: cis-9,10-dihydrophenanthrene-9,10-diol synonym: "(9R,10S)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1[C@H](O)c2ccccc2-c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+" RELATED InChI [ChEBI:] xref: Beilstein:2053334 "Beilstein Registry Number" is_a: CHEBI:37469 [Term] id: CHEBI:37475 name: 1,2-dihydrophenanthrene-1,2-diol synonym: "1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "OC1C=Cc2c(ccc3ccccc23)C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H" RELATED InChI [ChEBI:] is_a: CHEBI:23738 relationship: has_functional_parent CHEBI:37452 [Term] id: CHEBI:27038 name: trans-1,2-dihydrophenanthrene-1,2-diol synonym: "rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "trans-1,2-dihydrodiolphenanthrene" RELATED [UM-BBD:] synonym: "trans-1,2-dihydroxy-1,2-dihydrophenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-trans-1,2-dihydrodiol" RELATED [UM-BBD:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] xref: Beilstein:3950919 "Beilstein Registry Number" xref: UM-BBD:c0497 "UM-BBD compID" is_a: CHEBI:37475 [Term] id: CHEBI:37472 name: (1S,2S)-1,2-dihydrophenanthrene-1,2-diol synonym: "(1S,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1876675 "Beilstein Registry Number" is_a: CHEBI:27038 relationship: is_enantiomer_of CHEBI:37473 [Term] id: CHEBI:37473 name: (1R,2R)-1,2-dihydrophenanthrene-1,2-diol synonym: "(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3133379 "Beilstein Registry Number" is_a: CHEBI:27038 relationship: is_enantiomer_of CHEBI:37472 [Term] id: CHEBI:37474 name: cis-1,2-dihydrophenanthrene-1,2-diol synonym: "rel-(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37475 [Term] id: CHEBI:37476 name: (1R,2S)-1,2-dihydrophenanthrene-1,2-diol synonym: "(1R,2S)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37474 relationship: is_enantiomer_of CHEBI:37477 [Term] id: CHEBI:37477 name: (1S,2R)-1,2-dihydrophenanthrene-1,2-diol synonym: "(1S,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12O2" RELATED FORMULA [ChEBI:] synonym: "O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:37474 relationship: is_enantiomer_of CHEBI:37476 [Term] id: CHEBI:23759 name: dihydrophenanthrenes is_a: CHEBI:25961 [Term] id: CHEBI:28678 name: 7-methoxy-9,10-dihydrophenanthrene-2,5-diol alt_id: CHEBI:1756 alt_id: CHEBI:20279 synonym: "7-methoxy-9,10-dihydrophenanthrene-2,5-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene" RELATED [KEGG COMPOUND:] synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:87530-30-1 "CAS Registry Number" xref: KEGG COMPOUND:C10257 "KEGG COMPOUND" xref: Beilstein:3550936 "Beilstein Registry Number" is_a: CHEBI:23759 [Term] id: CHEBI:37453 name: phenanthrenediol alt_id: CHEBI:25960 alt_id: CHEBI:23785 synonym: "phenanthrenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25961 [Term] id: CHEBI:16760 name: phenanthrene-3,4-diol alt_id: CHEBI:8053 alt_id: CHEBI:19887 alt_id: CHEBI:14776 alt_id: CHEBI:25954 synonym: "3,4-phenanthrenediol" RELATED [ChemIDplus:] synonym: "Morphol" RELATED [ChemIDplus:] synonym: "phenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Dihydroxyphenanthrene" RELATED [KEGG COMPOUND:] synonym: "Phenanthrene-3,4-diol" EXACT [KEGG COMPOUND:] synonym: "3,4-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-3,4-diol" EXACT [IntEnz:] synonym: "C14H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc2ccc3ccccc3c2c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H" RELATED InChI [ChEBI:] xref: Beilstein:2266540 "Beilstein Registry Number" xref: KEGG COMPOUND:C03164 "KEGG COMPOUND" xref: UM-BBD:c0435 "UM-BBD compID" xref: ChemIDplus:478-71-7 "CAS Registry Number" is_a: CHEBI:37453 [Term] id: CHEBI:37452 name: phenanthrene-1,2-diol alt_id: CHEBI:37428 alt_id: CHEBI:18897 synonym: "1,2-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "phenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2c(ccc3ccccc23)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] xref: Beilstein:2579683 "Beilstein Registry Number" xref: UM-BBD:c0546 "UM-BBD compID" is_a: CHEBI:37453 [Term] id: CHEBI:20814 name: phenanthrene-9,10-diol synonym: "9,10-dihydroxyphenanthrene" RELATED [UM-BBD:] synonym: "9,10-phenanthrenediol" RELATED [NIST Chemistry WebBook:] synonym: "phenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10O2" RELATED FORMULA [ChEBI:] synonym: "Oc1c(O)c2ccccc2c3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H" RELATED InChI [ChEBI:] xref: ChemIDplus:2370333 "Beilstein Registry Number" xref: ChemIDplus:604-84-2 "CAS Registry Number" xref: NIST Chemistry WebBook:604-84-2 "CAS Registry Number" xref: UM-BBD:c0541 "UM-BBD compID" is_a: CHEBI:37453 [Term] id: CHEBI:35860 name: 1-methylphenanthrene synonym: "1-methylphenanthrene" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H12" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc2c1ccc3ccccc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1861851 "Beilstein Registry Number" xref: ChemIDplus:832-69-9 "CAS Registry Number" xref: NIST Chemistry WebBook:832-69-9 "CAS Registry Number" is_a: CHEBI:25435 is_a: CHEBI:25961 [Term] id: CHEBI:25477 name: naphthalenes is_a: CHEBI:36785 is_a: CHEBI:33836 [Term] id: CHEBI:23034 name: carboxynaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:18891 name: 1,2-dihydroxy-8-carboxynaphthalene is_a: CHEBI:23034 [Term] id: CHEBI:23268 name: cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene is_a: CHEBI:23034 [Term] id: CHEBI:24721 name: hydroxymethylnaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:18890 name: 1,2-dihydroxy-7-hydroxymethylnaphthalene is_a: CHEBI:24721 relationship: has_functional_parent CHEBI:27615 [Term] id: CHEBI:38138 name: naphthylmethanol is_a: CHEBI:24721 [Term] id: CHEBI:38137 name: (1-naphthyl)methanol alt_id: CHEBI:34092 alt_id: CHEBI:19054 synonym: "OCc1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2" RELATED InChI [ChEBI:] is_a: CHEBI:38138 [Term] id: CHEBI:27615 name: (2-naphthyl)methanol alt_id: CHEBI:19650 alt_id: CHEBI:173 alt_id: CHEBI:18528 synonym: "(naphthalen-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalen-2-yl-methanol" RELATED [UM-BBD:] synonym: "(2-Naphthyl)methanol" EXACT [KEGG COMPOUND:] synonym: "2-Hydroxymethylnaphthalene" RELATED [KEGG COMPOUND:] synonym: "2-Naphthalenemethanol" RELATED [KEGG COMPOUND:] synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OCc1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1592-38-7 "CAS Registry Number" xref: UM-BBD:c0700 "UM-BBD compID" xref: KEGG COMPOUND:1592-38-7 "CAS Registry Number" xref: KEGG COMPOUND:C02909 "KEGG COMPOUND" xref: NIST Chemistry WebBook:1592-38-7 "CAS Registry Number" is_a: CHEBI:38138 [Term] id: CHEBI:25324 name: methylnaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:19066 name: 1-methylnaphthalene is_a: CHEBI:25324 [Term] id: CHEBI:19705 name: 2-methylnaphthalene is_a: CHEBI:25324 [Term] id: CHEBI:25478 name: naphthalenesulfonates is_a: CHEBI:25477 [Term] id: CHEBI:25470 name: naphthalenedisulfonates is_a: CHEBI:25478 [Term] id: CHEBI:25472 name: naphthalene-1,6-disulfonate(2-) synonym: "1,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "naphthalene-1,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2" RELATED InChI [ChEBI:] xref: Beilstein:3912756 "Beilstein Registry Number" xref: Gmelin:437609 "Gmelin Registry Number" xref: ChEBI:c0317 "UM-BBD compID" is_a: CHEBI:25470 [Term] id: CHEBI:25475 name: naphthalene-2,6-disulfonate(2-) synonym: "2,6-naphthalenedisulfonate" RELATED [UM-BBD:] synonym: "naphthalene-2,6-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2/fC10H6O6S2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:334485 "Gmelin Registry Number" xref: Beilstein:3625329 "Beilstein Registry Number" xref: ChEBI:c0319 "UM-BBD compID" is_a: CHEBI:25470 [Term] id: CHEBI:25471 name: naphthalenemonosulfonates is_a: CHEBI:25478 [Term] id: CHEBI:25474 name: naphthalene-1-sulfonate synonym: "1-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "alpha-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "naphthalene-1-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-1-sulfonate(1-)" RELATED [ChEBI:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331957 "Gmelin Registry Number" xref: Beilstein:3611363 "Beilstein Registry Number" xref: ChEBI:c0320 "UM-BBD compID" is_a: CHEBI:25471 [Term] id: CHEBI:25476 name: naphthalene-2-sulfonate synonym: "2-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "beta-naphthalenesulfonate" RELATED [UM-BBD:] synonym: "naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "naphthalene-2-sulfonate(1-)" RELATED [ChEBI:] synonym: "C10H7O3S" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)c1ccc2ccccc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1/fC10H7O3S/q-1" RELATED InChI [ChEBI:] xref: Gmelin:331946 "Gmelin Registry Number" xref: Beilstein:3547946 "Beilstein Registry Number" xref: ChEBI:c0321 "UM-BBD compID" is_a: CHEBI:25471 [Term] id: CHEBI:25479 name: naphthalenones is_a: CHEBI:25477 [Term] id: CHEBI:29110 name: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one alt_id: CHEBI:11086 alt_id: CHEBI:18463 alt_id: CHEBI:68 synonym: "5-[rac-(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Bunolol" RELATED [ChemIDplus:] synonym: "bunolol" RELATED [IntEnz:] synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [ChEBI:] synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" RELATED [KEGG COMPOUND:] synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)NC[C@@H](O)COC1=CC=CC2=C1CCCC2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1887243 "Beilstein Registry Number" xref: ChemIDplus:27591-01-1 "CAS Registry Number" xref: KEGG COMPOUND:C04883 "KEGG COMPOUND" is_a: CHEBI:25479 [Term] id: CHEBI:38034 name: aminonaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:27878 name: 2-naphthylamine alt_id: CHEBI:1223 alt_id: CHEBI:19723 is_a: CHEBI:38034 [Term] id: CHEBI:48549 name: tolrestat alt_id: CHEBI:46009 alt_id: CHEBI:9621 synonym: "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine" RELATED [ChemIDplus:] synonym: "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine" RELATED [IUPAC:] synonym: "N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "Alredase" RELATED BRAND_NAME [KEGG DRUG:] synonym: "tolrestat" RELATED INN [ChemIDplus:] synonym: "tolrestatum" RELATED INN [ChemIDplus:] synonym: "TOLRESTAT" EXACT [MSDchem:] synonym: "Tolrestat" EXACT [KEGG COMPOUND:] synonym: "C16H14F3NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/f/h21H" RELATED InChI [ChEBI:] xref: Beilstein:4208277 "Beilstein Registry Number" xref: ChemIDplus:82964-04-3 "CAS Registry Number" xref: KEGG DRUG:D02323 "KEGG DRUG" xref: DrugBank:DB02383 "DrugBank" xref: Patent:EP59596 "Patent" xref: MSDchem:TOL "MSDchem" xref: KEGG COMPOUND:82964-04-3 "CAS Registry Number" xref: KEGG COMPOUND:C01621 "KEGG COMPOUND" is_a: CHEBI:48550 is_a: CHEBI:25477 [Term] id: CHEBI:48739 name: naphthalenecarboxamides is_a: CHEBI:25477 is_a: CHEBI:22645 [Term] id: CHEBI:48850 name: alkyloxynaphthalenes is_a: CHEBI:25477 [Term] id: CHEBI:48851 name: methoxynaphthalenes is_a: CHEBI:48850 [Term] id: CHEBI:38884 name: diphenylmethane synonym: "(phenylmethyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-dimethylenebis(benzene)" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-methylenebisbenzene" RELATED [ChemIDplus:] synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-phenyltoluene" RELATED [NIST Chemistry WebBook:] synonym: "Diphenylmethan" RELATED [ChEBI:] synonym: "benzylbenzene" RELATED [ChemIDplus:] synonym: "diphenylmethane" EXACT [NIST Chemistry WebBook:] synonym: "ditan" RELATED [ChemIDplus:] synonym: "C13H12" RELATED FORMULA [ChEBI:] synonym: "C(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" RELATED InChI [ChEBI:] xref: ChemIDplus:101-81-5 "CAS Registry Number" xref: NIST Chemistry WebBook:101-81-5 "CAS Registry Number" xref: Beilstein:1904982 "Beilstein Registry Number" xref: Gmelin:27805 "Gmelin Registry Number" is_a: CHEBI:33836 [Term] id: CHEBI:39161 name: 1,1,1-trichloro-2,2-diphenylethane synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" RELATED [NIST Chemistry WebBook:] synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" RELATED [ChemIDplus:] synonym: "1,1,1-trichloro-2,2-diphenylethane" EXACT [ChemIDplus:] synonym: "1,1-diphenyl-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-diphenyl-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "DPE" RELATED [ChemIDplus:] synonym: "DPT" RELATED [ChemIDplus:] synonym: "C14H11Cl3" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)C(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" RELATED InChI [ChEBI:] xref: ChemIDplus:1963701 "Beilstein Registry Number" xref: ChemIDplus:2971-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2971-22-4 "CAS Registry Number" relationship: has_parent_hydride CHEBI:38884 [Term] id: CHEBI:34025 name: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane synonym: "1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane" EXACT [KEGG COMPOUND:] synonym: "1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane" RELATED [ChemIDplus:] synonym: "1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus:] synonym: "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "p,p'-(2,2,2-trichloroethylidene)diphenol" RELATED [ChemIDplus:] synonym: "p,p'-HO-DDT" RELATED [ChemIDplus:] synonym: "alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane" RELATED [ChemIDplus:] synonym: "HPTE" RELATED [KEGG COMPOUND:] synonym: "Hydroxychlor" RELATED [ChemIDplus:] synonym: "p,p'-Hydroxy-DDT" RELATED [KEGG COMPOUND:] synonym: "C14H11Cl3O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H" RELATED InChI [ChEBI:] xref: ChemIDplus:2054671 "Beilstein Registry Number" xref: ChemIDplus:2971-36-0 "CAS Registry Number" xref: KEGG COMPOUND:2971-36-0 "CAS Registry Number" xref: KEGG COMPOUND:C14136 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:39161 [Term] id: CHEBI:28763 name: 4,4'-dichlorodiphenylmethane alt_id: CHEBI:22892 alt_id: CHEBI:3119 synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:] synonym: "1-chloro-4-(4-chlorobenzyl)benzene" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus:] synonym: "p,p'-dichlorodiphenylmethane" RELATED [NIST Chemistry WebBook:] synonym: "bis(4-chlorophenyl)methane" RELATED [ChemIDplus:] synonym: "bis(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "bis-(4-chlorophenyl)-methane" RELATED [NIST Chemistry WebBook:] synonym: "di(4-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "di(p-chlorophenyl)methane" RELATED [NIST Chemistry WebBook:] synonym: "Bis(4'-chlorophenyl)methane" RELATED [KEGG COMPOUND:] synonym: "DDM" RELATED [KEGG COMPOUND:] synonym: "C13H10Cl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Clc1ccc(Cc2ccc(Cl)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" RELATED InChI [ChEBI:] xref: ChemIDplus:101-76-8 "CAS Registry Number" xref: NIST Chemistry WebBook:101-76-8 "CAS Registry Number" xref: Gmelin:1851655 "Gmelin Registry Number" xref: ChemIDplus:1873121 "Beilstein Registry Number" xref: UM-BBD:c0503 "UM-BBD compID" xref: KEGG COMPOUND:101-76-8 "CAS Registry Number" xref: KEGG COMPOUND:C06641 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:38884 [Term] id: CHEBI:22712 name: benzenes is_a: CHEBI:33836 [Term] id: CHEBI:22682 name: azobenzenes is_a: CHEBI:22712 is_a: CHEBI:37533 [Term] id: CHEBI:17903 name: 4-(dimethylamino)azobenzene alt_id: CHEBI:11940 alt_id: CHEBI:11939 alt_id: CHEBI:1771 alt_id: CHEBI:20296 synonym: "4-(N,N-Dimethylamino)azobenzene" RELATED [ChemIDplus:] synonym: "4-(Phenylazo)-N,N-dimethylaniline" RELATED [ChemIDplus:] synonym: "N,N-dimethyl-4-(phenylazo)aniline" RELATED [ChEBI:] synonym: "N,N-dimethyl-4-(phenyldiazenyl)aniline" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(dimethylamino)phenylazobenzene" RELATED [IntEnz:] synonym: "4-(dimethylamino)azobenzene" EXACT [IntEnz:] synonym: "4-(Dimethylamino)azobenzene" EXACT [KEGG COMPOUND:] synonym: "4-(Dimethylamino)phenylazobenzene" RELATED [KEGG COMPOUND:] synonym: "Dimethyl yellow" RELATED [KEGG COMPOUND:] synonym: "Methyl yellow" RELATED [KEGG COMPOUND:] synonym: "N,N-Dimethyl-4-(phenylazo)benzenamine" RELATED [KEGG COMPOUND:] synonym: "N,N-dimethyl-4-(phenylazo)benzenamine" RELATED [ChEBI:] synonym: "C14H15N3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:60-11-7 "CAS Registry Number" xref: KEGG COMPOUND:C03764 "KEGG COMPOUND" is_a: CHEBI:22682 [Term] id: CHEBI:25235 name: methoxybenzenes is_a: CHEBI:22712 [Term] id: CHEBI:16579 name: anisole alt_id: CHEBI:2736 alt_id: CHEBI:13835 alt_id: CHEBI:22564 synonym: "Anisol" RELATED [NIST Chemistry WebBook:] synonym: "anisole" EXACT IUPAC_NAME [IUPAC:] synonym: "Anisole" EXACT [KEGG COMPOUND:] synonym: "Methoxybenzene" RELATED [KEGG COMPOUND:] synonym: "Methyl phenyl ether" RELATED [KEGG COMPOUND:] synonym: "Phenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "anisole" EXACT [IntEnz:] synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:100-66-3 "CAS Registry Number" xref: Gmelin:2964 "Gmelin Registry Number" xref: Beilstein:506892 "Beilstein Registry Number" xref: KEGG COMPOUND:100-66-3 "CAS Registry Number" xref: KEGG COMPOUND:C01403 "KEGG COMPOUND" xref: ChemIDplus:100-66-3 "CAS Registry Number" is_a: CHEBI:25235 [Term] id: CHEBI:48726 name: nitroanisoles is_a: CHEBI:35716 relationship: has_functional_parent CHEBI:16579 [Term] id: CHEBI:48721 name: nitroanisole synonym: "nitroanisoles" RELATED [ChEBI:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] is_a: CHEBI:48726 [Term] id: CHEBI:1911 name: 4-nitroanisole synonym: "1-methoxy-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "4-Nitroanisole" EXACT [KEGG COMPOUND:] synonym: "4-Nitrophenyl methyl ether" RELATED [NIST Chemistry WebBook:] synonym: "p-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "p-Nitroanisole" RELATED [KEGG COMPOUND:] synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1ccc(cc1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:100-17-4 "CAS Registry Number" xref: NIST Chemistry WebBook:100-17-4 "CAS Registry Number" xref: Beilstein:1865361 "Beilstein Registry Number" xref: KEGG COMPOUND:C07555 "KEGG COMPOUND" is_a: CHEBI:48721 [Term] id: CHEBI:48976 name: substituted 4-nitroanisoles is_a: CHEBI:48971 relationship: has_functional_parent CHEBI:1911 [Term] id: CHEBI:48722 name: 2-nitroanisole synonym: "1-Nitro-2-methoxybenzene" RELATED [ChemIDplus:] synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "o-Nitroanisole" RELATED [ChemIDplus:] synonym: "o-Nitrophenyl methyl ether" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChEBI:] synonym: "COc1ccccc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1868032 "Beilstein Registry Number" xref: ChemIDplus:91-23-6 "CAS Registry Number" xref: NIST Chemistry WebBook:91-23-6 "CAS Registry Number" is_a: CHEBI:48721 [Term] id: CHEBI:48727 name: substituted 2-nitroanisoles relationship: has_functional_parent CHEBI:48722 is_a: CHEBI:48971 [Term] id: CHEBI:48639 name: N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline synonym: "2-[(4-methoxy-3-nitrophenyl)amino]ethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "C9H12N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 [Term] id: CHEBI:48640 name: N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline synonym: "2-[(4-methoxy-3-nitrophenyl)amino]propan-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-nitro-N-hydroxyethyl-p-anisidine" RELATED [ChEBI:] synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:] synonym: "COc1ccc(NCCCO)cc1[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3" RELATED InChI [ChEBI:] xref: Patent:EP1852414 "Patent" is_a: CHEBI:48727 [Term] id: CHEBI:48972 name: 3-nitroanisole synonym: "1-methoxy-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "Methyl m-nitrophenyl ether" RELATED [NIST Chemistry WebBook:] synonym: "m-Methoxynitrobenzene" RELATED [ChemIDplus:] synonym: "m-Nitroanisole" RELATED [ChemIDplus:] synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:] synonym: "COc1cccc(c1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1865326 "Beilstein Registry Number" xref: ChemIDplus:555-03-3 "CAS Registry Number" xref: NIST Chemistry WebBook:555-03-3 "CAS Registry Number" is_a: CHEBI:48721 [Term] id: CHEBI:48974 name: substituted 3-nitroanisoles is_a: CHEBI:48971 relationship: has_functional_parent CHEBI:48972 [Term] id: CHEBI:48971 name: substituted nitroanisoles is_a: CHEBI:48726 [Term] id: CHEBI:27986 name: nitrosobenzene alt_id: CHEBI:7597 alt_id: CHEBI:44191 alt_id: CHEBI:25564 synonym: "nitrosobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrosobenzene" EXACT [KEGG COMPOUND:] synonym: "NITROSOBENZENE" EXACT [MSDchem:] synonym: "C6H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:586-96-9 "CAS Registry Number" xref: NIST Chemistry WebBook:586-96-9 "CAS Registry Number" xref: KEGG COMPOUND:586-96-9 "CAS Registry Number" xref: KEGG COMPOUND:C06876 "KEGG COMPOUND" xref: MSDchem:NBE "MSDchem" xref: UM-BBD:c0314 "UM-BBD compID" is_a: CHEBI:22712 [Term] id: CHEBI:27024 name: toluenes is_a: CHEBI:22712 [Term] id: CHEBI:22531 name: aminotoluenes is_a: CHEBI:27024 [Term] id: CHEBI:19332 name: 2,4,6-triaminotoluene is_a: CHEBI:22531 [Term] id: CHEBI:19341 name: 2,4-diamino-6-hydroxylaminotoluene is_a: CHEBI:22531 [Term] id: CHEBI:37825 name: p-toluidine synonym: "4-Aminotoluene" RELATED [ChemIDplus:] synonym: "4-Methylbenzenamine" RELATED [ChEBI:] synonym: "4-Toluidine" RELATED [ChemIDplus:] synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Methylbenzenamine" RELATED [ChemIDplus:] synonym: "p-Tolylamine" RELATED [ChEBI:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "Cc1ccc(N)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:106-49-0 "CAS Registry Number" xref: NIST Chemistry WebBook:106-49-0 "CAS Registry Number" xref: Beilstein:471281 "Beilstein Registry Number" is_a: CHEBI:22531 [Term] id: CHEBI:22683 name: azoxytoluenes is_a: CHEBI:27024 [Term] id: CHEBI:19279 name: 2,2',6,6'-tetranitro-4,4'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:19328 name: 2,4',6,6'-tetranitro-4,2'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:20260 name: 4,4',6,6'-tetranitro-2,2'-azoxytoluene is_a: CHEBI:22683 [Term] id: CHEBI:24751 name: hydroxytoluenes is_a: CHEBI:27024 [Term] id: CHEBI:27119 name: trihydroxytoluene is_a: CHEBI:24751 [Term] id: CHEBI:17185 name: 2,3,5-trihydroxytoluene alt_id: CHEBI:19299 alt_id: CHEBI:866 alt_id: CHEBI:11410 synonym: "6-Methylbenzene-1,2,4-triol" RELATED [ChemIDplus:] synonym: "6-methylbenzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,5-Trihydroxytoluene" EXACT [KEGG COMPOUND:] synonym: "2,3,5-trihydroxytoluene" EXACT [IntEnz:] synonym: "C7H8O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)cc(O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:767-81-7 "CAS Registry Number" xref: ChEBI:c0156 "UM-BBD compID" xref: KEGG COMPOUND:C03338 "KEGG COMPOUND" is_a: CHEBI:27119 [Term] id: CHEBI:19336 name: 2,4,6-trihydroxytoluene synonym: "Cc1c(O)cc(O)cc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:27119 [Term] id: CHEBI:25566 name: nitrotoluenes is_a: CHEBI:27024 [Term] id: CHEBI:20461 name: 4-nitrotoluenes is_a: CHEBI:25566 [Term] id: CHEBI:35227 name: 4-nitrotoluene alt_id: CHEBI:34431 alt_id: CHEBI:33097 synonym: "1-Methyl-4-nitrobenzene" RELATED [KEGG COMPOUND:] synonym: "4-Nitrotoluene" EXACT [KEGG COMPOUND:] synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Nitrotoluol" RELATED [ChemIDplus:] synonym: "4-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "p-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "p-nitrotoluene" RELATED [ChemIDplus:] synonym: "para-Nitrotoluol" RELATED [ChemIDplus:] synonym: "PNT" RELATED [NIST Chemistry WebBook:] synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:99-99-0 "CAS Registry Number" xref: KEGG COMPOUND:C14394 "KEGG COMPOUND" xref: Beilstein:1906911 "Beilstein Registry Number" xref: Gmelin:26926 "Gmelin Registry Number" xref: ChemIDplus:99-99-0 "CAS Registry Number" xref: NIST Chemistry WebBook:99-99-0 "CAS Registry Number" is_a: CHEBI:20461 [Term] id: CHEBI:22482 name: amino-nitrotoluenes is_a: CHEBI:25566 [Term] id: CHEBI:19342 name: 2,4-diamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19357 name: 2,4-dihydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19389 name: 2,6-diamino-4-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19452 name: 2-amino-4,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19457 name: 2-amino-4-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19463 name: 2-amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:19644 name: 2-hydroxylamino-4,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20302 name: 4-acetamido-2-amino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20306 name: 4-amino-2,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20307 name: 4-amino-2-hydroxylamino-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20310 name: 4-amino-2-nitroso-6-nitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:20408 name: 4-hydroxylamino-2,6-dinitrotoluene is_a: CHEBI:22482 [Term] id: CHEBI:23822 name: dinitrotoluenes is_a: CHEBI:25566 [Term] id: CHEBI:27135 name: trinitrotoluenes is_a: CHEBI:25566 [Term] id: CHEBI:46053 name: 2,4,6-trinitrotoluene alt_id: CHEBI:19337 alt_id: CHEBI:46051 synonym: "s-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "s-trinitrotoluene" RELATED [ChemIDplus:] synonym: "sym-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "Trinitrotoluen" RELATED [ChEBI:] synonym: "Trinitrotoluol" RELATED [ChEBI:] synonym: "Tritol" RELATED [ChemIDplus:] synonym: "Trotyl" RELATED [ChemIDplus:] synonym: "1-methyl-2,4,6-trinitrobenzene" RELATED [ChemIDplus:] synonym: "2,4,6-TNT" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-Trinitrotoluol" RELATED [ChemIDplus:] synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-TNT" RELATED [NIST Chemistry WebBook:] synonym: "TNT" RELATED [ChemIDplus:] synonym: "trinitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6-trinitrotoluene" EXACT [MSDchem:] synonym: "C7H5N3O6" RELATED FORMULA [ChEBI:] synonym: "Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1887900 "Beilstein Registry Number" xref: ChemIDplus:118-96-7 "CAS Registry Number" xref: NIST Chemistry WebBook:118-96-7 "CAS Registry Number" xref: MSDchem:TNL "MSDchem" relationship: has_functional_parent CHEBI:48113 is_a: CHEBI:27135 [Term] id: CHEBI:22081 name: TNT dihydride Meisenheimer complex is_a: CHEBI:27135 [Term] id: CHEBI:22082 name: TNT hydride Meisenheimer complex is_a: CHEBI:27135 [Term] id: CHEBI:33098 name: 2-nitrotoluene synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitrotoluol" RELATED [ChemIDplus:] synonym: "2-methyl-1-nitrobenzene" RELATED [ChemIDplus:] synonym: "o-Nitrotoluol" RELATED [ChEBI:] synonym: "o-methylnitrobenzene" RELATED [ChemIDplus:] synonym: "o-nitrotoluene" RELATED [ChemIDplus:] synonym: "ortho-Nitrotoluol" RELATED [ChemIDplus:] synonym: "ONT" RELATED [NIST Chemistry WebBook:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:88-72-2 "CAS Registry Number" xref: NIST Chemistry WebBook:88-72-2 "CAS Registry Number" is_a: CHEBI:25566 [Term] id: CHEBI:39931 name: 3-nitrotoluene alt_id: CHEBI:39924 alt_id: CHEBI:35228 synonym: "3-NITROTOLUENE" EXACT [MSDchem:] synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "3-Nitrotoluol" RELATED [ChemIDplus:] synonym: "m-Nitrotoluol" RELATED [ChemIDplus:] synonym: "m-methylnitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "m-nitrotoluene" RELATED [NIST Chemistry WebBook:] synonym: "meta-Nitrotoluol" RELATED [ChemIDplus:] synonym: "C7H7NO2" RELATED FORMULA [ChEBI:] synonym: "Cc1cccc(c1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" RELATED InChI [ChEBI:] xref: MSDchem:3NT "MSDchem" xref: Beilstein:1906910 "Beilstein Registry Number" xref: Gmelin:279176 "Gmelin Registry Number" xref: ChemIDplus:99-08-1 "CAS Registry Number" xref: NIST Chemistry WebBook:99-08-1 "CAS Registry Number" is_a: CHEBI:25566 [Term] id: CHEBI:48725 name: alkenyltoluenes synonym: "alkenyltoluene" RELATED [ChEBI:] is_a: CHEBI:27024 [Term] id: CHEBI:48651 name: 2-(pent-4-enyl)toluene synonym: "1-methyl-2-(pent-4-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "5-(o-tolyl)-1-pentene" RELATED [Patent:] synonym: "5-OTP" RELATED [Patent:] synonym: "5-ortho-tolylpentene" RELATED [Patent:] synonym: "C12H16" RELATED FORMULA [ChEBI:] synonym: "Cc1ccccc1CCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3" RELATED InChI [ChEBI:] xref: Beilstein:2241318 "Beilstein Registry Number" xref: Patent:EP1849758 "Patent" is_a: CHEBI:48725 [Term] id: CHEBI:48109 name: nitrobenzenes is_a: CHEBI:22712 [Term] id: CHEBI:27798 name: nitrobenzene alt_id: CHEBI:44199 alt_id: CHEBI:7588 alt_id: CHEBI:25551 synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "NITROBENZENE" EXACT [MSDchem:] synonym: "Nitrobenzene" EXACT [KEGG COMPOUND:] synonym: "Nitrobenzol" RELATED [KEGG COMPOUND:] synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" RELATED InChI [ChEBI:] xref: Gmelin:50357 "Gmelin Registry Number" xref: Beilstein:507540 "Beilstein Registry Number" xref: ChemIDplus:98-95-3 "CAS Registry Number" xref: NIST Chemistry WebBook:98-95-3 "CAS Registry Number" xref: MSDchem:NBZ "MSDchem" xref: KEGG COMPOUND:98-95-3 "CAS Registry Number" xref: KEGG COMPOUND:C06813 "KEGG COMPOUND" xref: ChEBI:c0313 "UM-BBD compID" is_a: CHEBI:48109 [Term] id: CHEBI:48110 name: trinitrobenzene synonym: "Trinitrobenzol" RELATED [ChEBI:] synonym: "trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:48109 [Term] id: CHEBI:48113 name: 1,3,5-trinitrobenzene synonym: "1,3,5-Trinitrobenzol" RELATED [ChEBI:] synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "s-trinitrobenzene" RELATED [NIST Chemistry WebBook:] synonym: "sym-trinitrobenzene" RELATED [ChemIDplus:] synonym: "TNB" RELATED [ChemIDplus:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:1252144 "Beilstein Registry Number" xref: Gmelin:27979 "Gmelin Registry Number" xref: ChemIDplus:99-35-4 "CAS Registry Number" xref: NIST Chemistry WebBook:99-35-4 "CAS Registry Number" is_a: CHEBI:48110 [Term] id: CHEBI:48114 name: 1,2,3-trinitrobenzene synonym: "1,2,3-Trinitrobenzol" RELATED [ChEBI:] synonym: "1,2,3-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)c1cccc(c1N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:1984193 "Beilstein Registry Number" xref: ChemIDplus:603-13-4 "CAS Registry Number" xref: NIST Chemistry WebBook:603-13-4 "CAS Registry Number" is_a: CHEBI:48110 [Term] id: CHEBI:48115 name: 1,2,4-trinitrobenzene synonym: "1,2,4-Trinitrobenzol" RELATED [ChEBI:] synonym: "1,2,4-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)c1ccc(c(c1)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:610-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:610-31-1 "CAS Registry Number" xref: Beilstein:802072 "Beilstein Registry Number" is_a: CHEBI:48110 [Term] id: CHEBI:46955 name: anthracenes is_a: CHEBI:33836 is_a: CHEBI:38032 [Term] id: CHEBI:38993 name: anthroic acids synonym: "anthracenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46955 [Term] id: CHEBI:34507 name: 9-anthroic acid synonym: "9-Anthroic acid" EXACT [KEGG COMPOUND:] synonym: "9-anthracenecarboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "9-carboxyanthracene" RELATED [ChemIDplus:] synonym: "A9C" RELATED [KEGG COMPOUND:] synonym: "ANCA" RELATED [ChemIDplus:] synonym: "Anthracene-9-carboxylic acid" RELATED [KEGG COMPOUND:] synonym: "anthracene-10-carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "anthracene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1c2ccccc2cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:1875336 "Beilstein Registry Number" xref: ChemIDplus:723-62-6 "CAS Registry Number" xref: KEGG COMPOUND:723-62-6 "CAS Registry Number" xref: NIST Chemistry WebBook:723-62-6 "CAS Registry Number" xref: Gmelin:876899 "Gmelin Registry Number" xref: KEGG COMPOUND:C13699 "KEGG COMPOUND" is_a: CHEBI:38993 [Term] id: CHEBI:38994 name: 1-anthroic acid synonym: "1-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "anthracene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1cccc2cc3ccccc3cc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:2212362 "Beilstein Registry Number" xref: ChemIDplus:607-42-1 "CAS Registry Number" is_a: CHEBI:38993 [Term] id: CHEBI:38995 name: 2-anthroic acid synonym: "2-anthracenecarboxylic acid" RELATED [ChemIDplus:] synonym: "2-anthroic acid" EXACT [ChemIDplus:] synonym: "anthracene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)/f/h16H" RELATED InChI [ChEBI:] xref: Beilstein:2330722 "Beilstein Registry Number" xref: Gmelin:2474671 "Gmelin Registry Number" xref: ChemIDplus:613-08-1 "CAS Registry Number" is_a: CHEBI:38993 [Term] id: CHEBI:33835 name: anthrone synonym: "9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "9,10-dihydro-9-oxoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "anthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "anthranone" RELATED [ChemIDplus:] synonym: "anthrone" EXACT [NIST Chemistry WebBook:] synonym: "C14H10O" RELATED FORMULA [ChEBI:] synonym: "O=C1c2ccccc2Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:1910173 "Beilstein Registry Number" xref: Gmelin:875472 "Gmelin Registry Number" xref: ChemIDplus:90-44-8 "CAS Registry Number" xref: NIST Chemistry WebBook:90-44-8 "CAS Registry Number" relationship: is_tautomer_of CHEBI:40753 is_a: CHEBI:46955 [Term] id: CHEBI:37510 name: anthralin synonym: "1,8-dihydroxy-9(10H)-anthracenone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxy-9-anthrone" RELATED [NIST Chemistry WebBook:] synonym: "1,8-dihydroxyanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-dihydroxyanthrone" RELATED [ChemIDplus:] synonym: "dithranol" RELATED [ChemIDplus:] synonym: "C14H10O3" RELATED FORMULA [ChEBI:] synonym: "Oc1cccc2Cc3cccc(O)c3C(=O)c12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1143-38-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1143-38-0 "CAS Registry Number" xref: ChemIDplus:2054360 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:33835 relationship: is_tautomer_of CHEBI:2756 [Term] id: CHEBI:3686 name: chrysophanol-9-anthrone synonym: "1,8-dihydroxy-3-methyl-9(10H)-anthracenone" RELATED [ChemIDplus:] synonym: "1,8-dihydroxy-3-methylanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,8-dihydroxy-3-methylanthrone" RELATED [ChemIDplus:] synonym: "Chrysarobin" RELATED [KEGG COMPOUND:] synonym: "Chrysophanic acid 9-anthrone" RELATED [KEGG COMPOUND:] synonym: "Chrysophanol anthrone" RELATED [KEGG COMPOUND:] synonym: "chrysophanol-9-anthrone" EXACT [ChemIDplus:] synonym: "chrysothrone" RELATED [ChemIDplus:] synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3" RELATED InChI [ChEBI:] xref: Beilstein:2333642 "Beilstein Registry Number" xref: ChemIDplus:491-58-7 "CAS Registry Number" xref: KEGG COMPOUND:491-58-7 "CAS Registry Number" xref: KEGG COMPOUND:C10314 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:37510 [Term] id: CHEBI:47801 name: anthracenamines is_a: CHEBI:46955 [Term] id: CHEBI:47800 name: anthracenamine is_a: CHEBI:47801 [Term] id: CHEBI:34260 name: anthracen-2-amine synonym: "2-Aminoanthracene" RELATED [KEGG COMPOUND:] synonym: "2-Anthramine" RELATED [KEGG COMPOUND:] synonym: "2-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "2-anthracylamine" RELATED [ChemIDplus:] synonym: "2-anthrylamine" RELATED [ChemIDplus:] synonym: "beta-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "anthracen-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc2cc3ccccc3cc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" RELATED InChI [ChEBI:] xref: Gmelin:1912207 "Gmelin Registry Number" xref: ChemIDplus:2209414 "Beilstein Registry Number" xref: ChemIDplus:613-13-8 "CAS Registry Number" xref: KEGG COMPOUND:613-13-8 "CAS Registry Number" xref: NIST Chemistry WebBook:613-13-8 "CAS Registry Number" xref: KEGG COMPOUND:C14417 "KEGG COMPOUND" is_a: CHEBI:47800 [Term] id: CHEBI:40678 name: anthracen-1-amine synonym: "1-aminoanthracene" RELATED [ChemIDplus:] synonym: "1-anthracenamine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthracylamine" RELATED [ChemIDplus:] synonym: "1-anthramine" RELATED [NIST Chemistry WebBook:] synonym: "1-anthrylamine" RELATED [ChemIDplus:] synonym: "alpha-aminoanthracene" RELATED [NIST Chemistry WebBook:] synonym: "ANTHRACEN-1-YLAMINE" RELATED [MSDchem:] synonym: "anthracen-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H11N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:2209406 "Beilstein Registry Number" xref: ChemIDplus:610-49-1 "CAS Registry Number" xref: NIST Chemistry WebBook:610-49-1 "CAS Registry Number" xref: Gmelin:676719 "Gmelin Registry Number" xref: MSDchem:ANC "MSDchem" is_a: CHEBI:47800 [Term] id: CHEBI:35294 name: carbopolycyclic compounds def: "Polyclic compounds in which all of the ring members are carbon atoms." [] synonym: "carbopolycyclic compound" RELATED [ChEBI:] is_a: CHEBI:33598 is_a: CHEBI:35295 [Term] id: CHEBI:36785 name: carbobicyclic compounds synonym: "carbobicyclic compound" RELATED [ChEBI:] is_a: CHEBI:35294 is_a: CHEBI:33636 [Term] id: CHEBI:36786 name: 1,2,3,4-tetrahydronaphthalenes is_a: CHEBI:36785 [Term] id: CHEBI:34448 name: 5,6,7,8-tetrahydro-2-naphthol synonym: "Oc1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2" RELATED InChI [ChEBI:] is_a: CHEBI:36786 [Term] id: CHEBI:45900 name: 5,6,7,8-tetrahydro-1-naphthol alt_id: CHEBI:45897 alt_id: CHEBI:36788 synonym: "Oc1cccc2CCCCc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" RELATED InChI [ChEBI:] is_a: CHEBI:36786 [Term] id: CHEBI:34447 name: 5,6,7,8-tetrahydro-2-naphthoic acid synonym: "OC(=O)c1ccc2CCCCc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/f/h12H" RELATED InChI [ChEBI:] is_a: CHEBI:36786 [Term] id: CHEBI:38096 name: azulenes is_a: CHEBI:36785 [Term] id: CHEBI:46940 name: indanes is_a: CHEBI:36785 [Term] id: CHEBI:37911 name: indane alt_id: CHEBI:24790 alt_id: CHEBI:30428 synonym: "2,3-dihydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "Indan" RELATED [ChemIDplus:] synonym: "benzocyclopentane" RELATED [NIST Chemistry WebBook:] synonym: "indane" EXACT [IUPAC:] synonym: "C9H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" RELATED InChI [ChEBI:] xref: Beilstein:1904376 "Beilstein Registry Number" xref: ChemIDplus:496-11-7 "CAS Registry Number" xref: NIST Chemistry WebBook:496-11-7 "CAS Registry Number" xref: Gmelin:67817 "Gmelin Registry Number" is_a: CHEBI:46940 is_a: CHEBI:35428 [Term] id: CHEBI:24789 name: indanones is_a: CHEBI:46940 [Term] id: CHEBI:28438 name: 3-Hydroxy-1-indanone alt_id: CHEBI:1513 alt_id: CHEBI:20032 is_a: CHEBI:24789 [Term] id: CHEBI:24094 name: formylindanone synonym: "oxoindanecarbaldehyde" RELATED [IUPAC:] synonym: "C10H8O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:24789 [Term] id: CHEBI:28779 name: 1-formylindan-2-one alt_id: CHEBI:624 alt_id: CHEBI:19041 synonym: "2-oxo-2,3-dihydro-1H-indene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxoindane-1-carbaldehyde" RELATED [IUPAC:] synonym: "1-Formyl-2-indanone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1C(=O)Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07726 "KEGG COMPOUND" xref: Beilstein:6135946 "Beilstein Registry Number" xref: UM-BBD:c0401 "UM-BBD compID" relationship: has_functional_parent CHEBI:27930 is_a: CHEBI:24094 [Term] id: CHEBI:27534 name: 2-formylindan-1-one alt_id: CHEBI:1099 alt_id: CHEBI:19580 synonym: "1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "1-oxoindane-2-carbaldehyde" RELATED [IUPAC:] synonym: "2-Formyl-1-indanone" RELATED [KEGG COMPOUND:] synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)C1Cc2ccccc2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:56794-24-2 "CAS Registry Number" xref: KEGG COMPOUND:C07719 "KEGG COMPOUND" xref: Beilstein:1865293 "Beilstein Registry Number" xref: UM-BBD:c0394 "UM-BBD compID" relationship: has_functional_parent CHEBI:17404 is_a: CHEBI:24094 [Term] id: CHEBI:38132 name: indanone synonym: "C9H8O" RELATED FORMULA [ChEBI:] is_a: CHEBI:24789 [Term] id: CHEBI:27930 name: indan-2-one alt_id: CHEBI:19664 alt_id: CHEBI:1173 synonym: "1,3-dihydro-2H-inden-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "2-Indanone" RELATED [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1Cc2ccccc2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2" RELATED InChI [ChEBI:] xref: Gmelin:464655 "Gmelin Registry Number" xref: ChemIDplus:615-13-4 "CAS Registry Number" xref: Beilstein:636550 "Beilstein Registry Number" xref: NIST Chemistry WebBook:615-13-4 "CAS Registry Number" xref: UM-BBD:c0402 "UM-BBD compID" xref: KEGG COMPOUND:615-13-4 "CAS Registry Number" xref: KEGG COMPOUND:C07727 "KEGG COMPOUND" is_a: CHEBI:38132 [Term] id: CHEBI:17404 name: indan-1-one alt_id: CHEBI:19056 alt_id: CHEBI:14437 alt_id: CHEBI:5892 synonym: "2,3-dihydro-1H-inden-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-hydrindone" RELATED [NIST Chemistry WebBook:] synonym: "alpha-indanone" RELATED [NIST Chemistry WebBook:] synonym: "indan-1-one" EXACT [NIST Chemistry WebBook:] synonym: "indanone" RELATED [IntEnz:] synonym: "1-Indanone" RELATED [KEGG COMPOUND:] synonym: "Hydrindone" RELATED [KEGG COMPOUND:] synonym: "Indanone" RELATED [KEGG COMPOUND:] synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" RELATED InChI [ChEBI:] xref: Gmelin:142414 "Gmelin Registry Number" xref: Beilstein:507957 "Beilstein Registry Number" xref: NIST Chemistry WebBook:83-33-0 "CAS Registry Number" xref: ChemIDplus:83-33-0 "CAS Registry Number" xref: UM-BBD:c0395 "UM-BBD compID" xref: KEGG COMPOUND:83-33-0 "CAS Registry Number" xref: KEGG COMPOUND:C01504 "KEGG COMPOUND" is_a: CHEBI:38132 [Term] id: CHEBI:35428 name: ortho-fused bicyclic hydrocarbons synonym: "ortho-fused bicyclic hydrocarbon" RELATED [ChEBI:] is_a: CHEBI:33637 is_a: CHEBI:36785 [Term] id: CHEBI:37910 name: indene alt_id: CHEBI:35303 alt_id: CHEBI:24791 synonym: "indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:35428 [Term] id: CHEBI:41921 name: 1H-indene alt_id: CHEBI:33051 alt_id: CHEBI:41918 synonym: "1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "Inden" RELATED [ChemIDplus:] synonym: "indene" RELATED [NIST Chemistry WebBook:] synonym: "indonaphthene" RELATED [ChemIDplus:] synonym: "INDENE" RELATED [MSDchem:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" RELATED InChI [ChEBI:] xref: Gmelin:27265 "Gmelin Registry Number" xref: Beilstein:635873 "Beilstein Registry Number" xref: ChemIDplus:95-13-6 "CAS Registry Number" xref: NIST Chemistry WebBook:95-13-6 "CAS Registry Number" xref: MSDchem:DEN "MSDchem" is_a: CHEBI:37910 [Term] id: CHEBI:33052 name: 1H-inden-1-ylidene synonym: "1H-inden-1-ylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H6" RELATED FORMULA [ChEBI:] synonym: "[C]1C=CC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2515168 "Beilstein Registry Number" xref: Beilstein:7420867 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:41921 [Term] id: CHEBI:33054 name: 2H-indene synonym: "2H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=C2C=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2" RELATED InChI [ChEBI:] xref: Gmelin:279203 "Gmelin Registry Number" is_a: CHEBI:37910 [Term] id: CHEBI:33055 name: 4H-indene synonym: "4H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=C2C=CC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2" RELATED InChI [ChEBI:] is_a: CHEBI:37910 [Term] id: CHEBI:33056 name: 5H-indene synonym: "5H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H8" RELATED FORMULA [ChEBI:] synonym: "C1C=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2" RELATED InChI [ChEBI:] is_a: CHEBI:37910 [Term] id: CHEBI:33074 name: pentalene synonym: "pentalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H6" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H" RELATED InChI [ChEBI:] xref: Beilstein:2036517 "Beilstein Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:33077 name: heptalene synonym: "heptalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C2C=CC=CC=C2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:2038188 "Beilstein Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:37517 name: benzocycloheptene synonym: "benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] is_a: CHEBI:35428 [Term] id: CHEBI:37513 name: 5H-benzocycloheptene synonym: "1,2-benzotropilidene" RELATED [ChEBI:] synonym: "5H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] synonym: "C1C=CC=Cc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:2038514 "Beilstein Registry Number" xref: Gmelin:28193 "Gmelin Registry Number" is_a: CHEBI:37517 [Term] id: CHEBI:8647 name: purpurogallin synonym: "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one" RELATED [ChemIDplus:] synonym: "2,3,4,6-tetrahydroxybenzocyclohepten-5-one" RELATED [ChemIDplus:] synonym: "Purpurogallin" EXACT [KEGG COMPOUND:] synonym: "purpurogalline" RELATED [ChemIDplus:] synonym: "OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)/f/h12H" RELATED InChI [ChEBI:] xref: ChemIDplus:1978265 "Beilstein Registry Number" xref: ChemIDplus:569-77-7 "CAS Registry Number" xref: KEGG COMPOUND:569-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C09964 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37513 [Term] id: CHEBI:37518 name: 7H-benzocycloheptene synonym: "3,4-benzotropilidene" RELATED [NIST Chemistry WebBook:] synonym: "7H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11" RELATED FORMULA [ChEBI:] synonym: "C1C=Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2" RELATED InChI [ChEBI:] xref: Beilstein:2038211 "Beilstein Registry Number" xref: NIST Chemistry WebBook:264-09-5 "CAS Registry Number" is_a: CHEBI:37517 [Term] id: CHEBI:38141 name: dihydronaphthalene synonym: "dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] xref: ChemIDplus:29828-28-2 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:38142 name: 1,2-dihydronaphthalene synonym: "1,2-dialin" RELATED [NIST Chemistry WebBook:] synonym: "1,2-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1)-dialin" RELATED [NIST Chemistry WebBook:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2ccccc2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" RELATED InChI [ChEBI:] xref: Beilstein:1851372 "Beilstein Registry Number" xref: ChemIDplus:447-53-0 "CAS Registry Number" xref: NIST Chemistry WebBook:447-53-0 "CAS Registry Number" xref: Gmelin:533563 "Gmelin Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38143 name: 1,4-dihydronaphthalene synonym: "1,4-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1C=CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2" RELATED InChI [ChEBI:] xref: Gmelin:1601335 "Gmelin Registry Number" xref: Beilstein:2038640 "Beilstein Registry Number" xref: ChemIDplus:612-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:612-17-9 "CAS Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38144 name: 4a,8a-dihydronaphthalene synonym: "4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "C1=CC2C=CC=CC2C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H" RELATED InChI [ChEBI:] xref: Beilstein:2551908 "Beilstein Registry Number" is_a: CHEBI:38141 [Term] id: CHEBI:38145 name: cis-4a,8a-dihydronaphthalene synonym: "(4as,8as)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=CC=C[C@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+" RELATED InChI [ChEBI:] xref: Beilstein:2203621 "Beilstein Registry Number" is_a: CHEBI:38144 [Term] id: CHEBI:38146 name: trans-4a,8a-dihydronaphthalene synonym: "(4ar,8ar)-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-4a,8a-dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C=CC=C[C@@]1([H])C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-" RELATED InChI [ChEBI:] xref: Beilstein:2203620 "Beilstein Registry Number" is_a: CHEBI:38144 [Term] id: CHEBI:38853 name: decalin synonym: "Decahydronaphthalin" RELATED [ChEBI:] synonym: "Dekahydronaphthalin" RELATED [ChEBI:] synonym: "Dekalin" RELATED [ChemIDplus:] synonym: "Naphthan" RELATED [NIST Chemistry WebBook:] synonym: "bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "decalin" EXACT [ChemIDplus:] synonym: "naphthane" RELATED [NIST Chemistry WebBook:] synonym: "perhydronaphthalene" RELATED [ChemIDplus:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "C1CCC2CCCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" RELATED InChI [ChEBI:] xref: Gmelin:185147 "Gmelin Registry Number" xref: Beilstein:878165 "Beilstein Registry Number" xref: ChemIDplus:91-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:91-17-8 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:38860 name: cis-decalin synonym: "(4as,8as)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "c-decahydronaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "c-decalin" RELATED [NIST Chemistry WebBook:] synonym: "cis-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-decalin" EXACT [ChemIDplus:] synonym: "cis-perhydronaphthalene" RELATED [ChemIDplus:] synonym: "cis-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" RELATED InChI [ChEBI:] xref: Gmelin:1043060 "Gmelin Registry Number" xref: Beilstein:1900822 "Beilstein Registry Number" xref: ChemIDplus:493-01-6 "CAS Registry Number" xref: NIST Chemistry WebBook:493-01-6 "CAS Registry Number" xref: Beilstein:6473987 "Beilstein Registry Number" is_a: CHEBI:38853 [Term] id: CHEBI:38863 name: trans-decalin synonym: "(4ar,8ar)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "t-decalin" RELATED [NIST Chemistry WebBook:] synonym: "trans-bicyclo[4.4.0]decane" RELATED [NIST Chemistry WebBook:] synonym: "trans-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-perhydronaphthalene" RELATED [ChemIDplus:] synonym: "C10H18" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" RELATED InChI [ChEBI:] xref: Beilstein:2036251 "Beilstein Registry Number" xref: ChemIDplus:493-02-7 "CAS Registry Number" xref: NIST Chemistry WebBook:493-02-7 "CAS Registry Number" xref: Beilstein:6473986 "Beilstein Registry Number" is_a: CHEBI:38853 [Term] id: CHEBI:46703 name: geosmin synonym: "rel-(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Geosmin" EXACT [ChemIDplus:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] xref: ChemIDplus:16423-19-1 "CAS Registry Number" xref: Beilstein:3536356 "Beilstein Registry Number" relationship: has_parent_hydride CHEBI:38863 [Term] id: CHEBI:46702 name: (-)-geosmin synonym: "(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol" RELATED [ChemIDplus:] synonym: "Geosmin" RELATED [ChemIDplus:] synonym: "octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol" RELATED [ChemIDplus:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@H]1CCC[C@@]2(C)CCCC[C@]12O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:19700-21-1 "CAS Registry Number" xref: Beilstein:2410491 "Beilstein Registry Number" xref: Beilstein:4656415 "Beilstein Registry Number" is_a: CHEBI:46703 relationship: is_enantiomer_of CHEBI:46705 [Term] id: CHEBI:46705 name: (+)-geosmin synonym: "(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22O" RELATED FORMULA [ChEBI:] synonym: "C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2204573 "Beilstein Registry Number" xref: Beilstein:4656416 "Beilstein Registry Number" is_a: CHEBI:46703 relationship: is_enantiomer_of CHEBI:46702 [Term] id: CHEBI:49287 name: housane synonym: "bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "C1CC2CC12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:185-94-4 "CAS Registry Number" xref: NIST Chemistry WebBook:185-94-4 "CAS Registry Number" xref: Beilstein:2035817 "Beilstein Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:49288 name: cis-housane synonym: "(1R,4S)-bicyclo[2.1.0]pentane" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H8" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CC[C@]1([H])C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+" RELATED InChI [ChEBI:] xref: Beilstein:3028787 "Beilstein Registry Number" is_a: CHEBI:49287 [Term] id: CHEBI:49301 name: hydrindane synonym: "Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "hexahydroindan" RELATED [ChemIDplus:] synonym: "octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "C1CCC2CCCC2C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2" RELATED InChI [ChEBI:] xref: Beilstein:2321743 "Beilstein Registry Number" xref: ChemIDplus:496-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:496-10-6 "CAS Registry Number" is_a: CHEBI:35428 [Term] id: CHEBI:49306 name: cis-hydrindane synonym: "(3aR,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-Hexahydroindan" RELATED [ChEBI:] synonym: "cis-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "cis-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "cis-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "cis-perhydroindene" RELATED [NIST Chemistry WebBook:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" RELATED InChI [ChEBI:] xref: Beilstein:1900701 "Beilstein Registry Number" xref: ChemIDplus:4551-51-3 "CAS Registry Number" xref: NIST Chemistry WebBook:4551-51-3 "CAS Registry Number" is_a: CHEBI:49301 [Term] id: CHEBI:49307 name: trans-hydrindane synonym: "rel-(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-Hexahydrindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hexahydroindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-Hydrindan" RELATED [NIST Chemistry WebBook:] synonym: "trans-bicyclo[4.3.0]nonane" RELATED [NIST Chemistry WebBook:] synonym: "trans-octahydro-1H-indene" RELATED [NIST Chemistry WebBook:] synonym: "C9H16" RELATED FORMULA [ChEBI:] xref: Beilstein:3193690 "Beilstein Registry Number" xref: Beilstein:3193691 "Beilstein Registry Number" xref: ChemIDplus:3296-50-2 "CAS Registry Number" xref: NIST Chemistry WebBook:3296-50-2 "CAS Registry Number" is_a: CHEBI:49301 [Term] id: CHEBI:49308 name: (S,S)-hydrindane synonym: "(3aS,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12CCCC[C@@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1900702 "Beilstein Registry Number" is_a: CHEBI:49307 relationship: is_enantiomer_of CHEBI:49309 [Term] id: CHEBI:49309 name: (R,R)-hydrindane synonym: "(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]1([H])CCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2408442 "Beilstein Registry Number" is_a: CHEBI:49307 relationship: is_enantiomer_of CHEBI:49308 [Term] id: CHEBI:38032 name: carbotricyclic compounds is_a: CHEBI:35294 [Term] id: CHEBI:38033 name: acenaphthylenes is_a: CHEBI:38032 [Term] id: CHEBI:22156 name: acenaphthenes is_a: CHEBI:38033 [Term] id: CHEBI:28395 name: (+-)-trans-acenaphthene-1,2-diol alt_id: CHEBI:18467 alt_id: CHEBI:71 alt_id: CHEBI:11089 synonym: "rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-1,2-dihydro-1,2-acenaphthylenediol" RELATED [NIST Chemistry WebBook:] synonym: "(+/-)-trans-acenaphthene-1,2-diol" RELATED [ChEBI:] synonym: "(+/-)-trans-Acenaphthene-1,2-diol" RELATED [KEGG COMPOUND:] synonym: "(+-)-trans-acenaphthene-1,2-diol" EXACT [IntEnz:] synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1[C@H](O)C2=C3C(C=CC=C13)=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2617350 "Beilstein Registry Number" xref: Beilstein:2617351 "Beilstein Registry Number" xref: ChemIDplus:2963-87-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2963-87-3 "CAS Registry Number" xref: KEGG COMPOUND:C04167 "KEGG COMPOUND" is_a: CHEBI:22156 [Term] id: CHEBI:22154 name: acenaphthene synonym: "1,2-dihydroacenaphthylene" EXACT IUPAC_NAME [IUPAC:] synonym: "acenaphthene" EXACT [ChemIDplus:] synonym: "peri-ethylenenaphthalene" RELATED [NIST Chemistry WebBook:] synonym: "C12H10" RELATED FORMULA [ChEBI:] synonym: "C1Cc2cccc3cccc1c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" RELATED InChI [ChEBI:] xref: Gmelin:261742 "Gmelin Registry Number" xref: Beilstein:386081 "Beilstein Registry Number" xref: ChemIDplus:83-32-9 "CAS Registry Number" xref: NIST Chemistry WebBook:83-32-9 "CAS Registry Number" is_a: CHEBI:22156 [Term] id: CHEBI:46834 name: indacenes is_a: CHEBI:38032 [Term] id: CHEBI:48618 name: tricycloalkanes is_a: CHEBI:38032 [Term] id: CHEBI:38097 name: calixarenes def: "Originally macrocyclic compounds capable of assuming a basket (or "calix") shaped conformation. They are formed from p-hydrocarbyl phenols and formaldehyde. The term now applies to a variety of derivatives by substitution of the hydrocarbon cyclo{oligo[(1,3-phenylene) methylene]}" [] is_a: CHEBI:35294 [Term] id: CHEBI:49319 name: carbocyclic antibiotic is_a: CHEBI:22582 is_a: CHEBI:33598 [Term] id: CHEBI:33659 name: organic aromatic compounds synonym: "organic aromatic compound" RELATED [ChEBI:] is_a: CHEBI:33655 is_a: CHEBI:33832 [Term] id: CHEBI:36867 name: pseudohalogens def: "Compounds that resemble the halogen elements, X2, in their chemistry." [] synonym: "pseudohalogen" RELATED [IUPAC:] synonym: "pseudohalogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25700 [Term] id: CHEBI:29308 name: oxalonitrile synonym: "(CN)2" RELATED [ChEBI:] synonym: "C2N2" RELATED [IUPAC:] synonym: "NCCN" RELATED [IUPAC:] synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC:] synonym: "carbon nitride" RELATED [ChemIDplus:] synonym: "cyanogen" RELATED [NIST Chemistry WebBook:] synonym: "dicyan" RELATED [NIST Chemistry WebBook:] synonym: "dicyanogen" RELATED [NIST Chemistry WebBook:] synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "oxalic nitrile" RELATED [NIST Chemistry WebBook:] synonym: "oxalonitrile" EXACT [IUPAC:] synonym: "C2N2" RELATED FORMULA [ChEBI:] synonym: "N#CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2N2/c3-1-2-4" RELATED InChI [ChEBI:] xref: Gmelin:1090 "Gmelin Registry Number" xref: Beilstein:1732464 "Beilstein Registry Number" xref: ChemIDplus:460-19-5 "CAS Registry Number" xref: NIST Chemistry WebBook:460-19-5 "CAS Registry Number" is_a: CHEBI:36867 [Term] id: CHEBI:36870 name: selenocyanogen synonym: "(SeCN)2" RELATED [ChEBI:] synonym: "NCSeSeCN" RELATED [ChEBI:] synonym: "bis[(cyanido--C)selenium](Se--Se)" EXACT IUPAC_NAME [IUPAC:] synonym: "diselanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2Se2" RELATED FORMULA [ChEBI:] synonym: "N#C[Se][Se]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2N2Se2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] xref: Gmelin:101078 "Gmelin Registry Number" xref: Beilstein:1740564 "Beilstein Registry Number" is_a: CHEBI:36867 [Term] id: CHEBI:37602 name: allenes def: "Hydrocarbons (and by extension, derivatives formed by substitution) having two double bonds from one carbon atom to two others." [] synonym: "R2C=C=CR2" RELATED [IUPAC:] synonym: "allenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25700 [Term] id: CHEBI:37601 name: allene synonym: "1,2-propadiene" RELATED [NIST Chemistry WebBook:] synonym: "CH2=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "allene" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylenemethane" RELATED [NIST Chemistry WebBook:] synonym: "propa-1,2-diene" RELATED [IUPAC:] synonym: "propadiene" RELATED [ChemIDplus:] synonym: "C3H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4/c1-3-2/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1730774 "Beilstein Registry Number" xref: ChemIDplus:463-49-0 "CAS Registry Number" xref: NIST Chemistry WebBook:463-49-0 "CAS Registry Number" xref: Gmelin:860 "Gmelin Registry Number" is_a: CHEBI:37602 [Term] id: CHEBI:37608 name: cumulenes def: "Hydrocarbons (and by extension, derivatives formed by substitution) having three or more cumulative double bonds, e.g. R2C=C=C=CR2." [] synonym: "cumulenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25700 [Term] id: CHEBI:37609 name: butatriene synonym: "1,2,3-butatriene" RELATED [ChemIDplus:] synonym: "CH2=C=C=CH2" RELATED [NIST Chemistry WebBook:] synonym: "buta-1,2,3-triene" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4" RELATED FORMULA [ChEBI:] synonym: "C=C=C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H4/c1-3-4-2/h1-2H2" RELATED InChI [ChEBI:] xref: Beilstein:1718757 "Beilstein Registry Number" xref: ChemIDplus:2873-50-9 "CAS Registry Number" xref: NIST Chemistry WebBook:2873-50-9 "CAS Registry Number" is_a: CHEBI:37608 [Term] id: CHEBI:24835 name: inorganic molecular entities def: "An inorganic molecular entity is a molecular entity that contains no carbon." [] synonym: "anorganische Verbindungen" RELATED [ChEBI:] synonym: "inorganic compounds" RELATED [ChEBI:] synonym: "inorganic entity" RELATED [ChEBI:] synonym: "inorganics" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:24836 name: inorganic oxides is_a: CHEBI:25741 is_a: CHEBI:24835 [Term] id: CHEBI:24837 name: inorganic peroxides is_a: CHEBI:24836 is_a: CHEBI:25940 [Term] id: CHEBI:16240 name: hydrogen peroxide alt_id: CHEBI:44812 alt_id: CHEBI:13355 alt_id: CHEBI:24637 alt_id: CHEBI:5586 synonym: "H(2)O(2)" RELATED [UniProt:] synonym: "HOOH" RELATED [IUPAC:] synonym: "[OH(OH)]" RELATED [MolBase:] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen dioxide" RELATED [IUPAC:] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HYDROGEN PEROXIDE" EXACT [MSDchem:] synonym: "H2O2" RELATED [IntEnz:] synonym: "H2O2" RELATED [KEGG COMPOUND:] synonym: "Hydrogen peroxide" EXACT [KEGG COMPOUND:] synonym: "Oxydol" RELATED [KEGG COMPOUND:] synonym: "H2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:3587191 "Beilstein Registry Number" xref: Gmelin:509 "Gmelin Registry Number" xref: ChemIDplus:7722-84-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7722-84-1 "CAS Registry Number" xref: MolBase:932 "MolBase" xref: MSDchem:PEO "MSDchem" xref: KEGG COMPOUND:7722-84-1 "CAS Registry Number" xref: KEGG COMPOUND:C00027 "KEGG COMPOUND" is_a: CHEBI:24837 is_a: CHEBI:26523 [Term] id: CHEBI:35927 name: chlorine peroxide synonym: "ClOOCl" RELATED [IUPAC:] synonym: "bis(chloridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine oxide" RELATED [ChemIDplus:] synonym: "dichlorine dioxide" RELATED [NIST Chemistry WebBook:] synonym: "dichlorine peroxide" RELATED [IUPAC:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] synonym: "ClOOCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2O2/c1-3-4-2" RELATED InChI [ChEBI:] xref: ChemIDplus:12292-23-8 "CAS Registry Number" xref: NIST Chemistry WebBook:12292-23-8 "CAS Registry Number" is_a: CHEBI:24837 [Term] id: CHEBI:29391 name: peroxybis(sulfanide) synonym: "[SOOS](2-)" RELATED [IUPAC:] synonym: "bis(sulfidooxygenate)(O--O)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidanedithiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxybis(sulfanide)" EXACT [IUPAC:] synonym: "O2S2" RELATED FORMULA [ChEBI:] synonym: "[S-]OO[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c3-1-2-4/h3-4H/p-2/fO2S2/h3-4h/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:24837 is_a: CHEBI:48154 [Term] id: CHEBI:26864 name: technetium dioxide synonym: "TcO2" RELATED [ChEBI:] synonym: "technetium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "technetium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Tc" RELATED FORMULA [ChEBI:] synonym: "O=[Tc]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.Tc" RELATED InChI [ChEBI:] xref: UM-BBD:12036-16-7 "CAS Registry Number" xref: Gmelin:873611 "Gmelin Registry Number" xref: ChEBI:c0787 "UM-BBD compID" is_a: CHEBI:24836 is_a: CHEBI:26865 [Term] id: CHEBI:35196 name: nitrogen oxides synonym: "oxides of nitrogen" RELATED [ChEBI:] is_a: CHEBI:25556 is_a: CHEBI:24836 [Term] id: CHEBI:17045 name: dinitrogen oxide alt_id: CHEBI:44250 alt_id: CHEBI:14661 alt_id: CHEBI:25568 alt_id: CHEBI:7598 synonym: "Distickstoffmonoxid" RELATED [ChEBI:] synonym: "Lachgas" RELATED [ChEBI:] synonym: "N2O" RELATED [IUPAC:] synonym: "NNO" RELATED [IUPAC:] synonym: "Stickstoff(I)-oxid" RELATED [ChEBI:] synonym: "diazyne 1-oxide" RELATED [NIST Chemistry WebBook:] synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "factitious air" RELATED [ChemIDplus:] synonym: "gaz hilarant" RELATED [ChEBI:] synonym: "laughing gas" RELATED [ChemIDplus:] synonym: "nitrogen protoxide" RELATED [ChemIDplus:] synonym: "nitrogenium oxydulatum" RELATED [ChEBI:] synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyde nitreux" RELATED [ChEBI:] synonym: "protoxyde d'azote" RELATED [ChemIDplus:] synonym: "NITROUS OXIDE" RELATED [MSDchem:] synonym: "nitrous oxide" RELATED [IntEnz:] synonym: "Dinitrogen monoxide" RELATED [KEGG COMPOUND:] synonym: "Dinitrogen oxide" EXACT [KEGG COMPOUND:] synonym: "Nitrous oxide" RELATED [KEGG COMPOUND:] synonym: "N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O/c1-2-3" RELATED InChI [ChEBI:] xref: ChemIDplus:10024-97-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10024-97-2 "CAS Registry Number" xref: Gmelin:2153410 "Gmelin Registry Number" xref: Beilstein:8137358 "Beilstein Registry Number" xref: MSDchem:N2O "MSDchem" xref: UM-BBD:c0650 "UM-BBD compID" xref: KEGG COMPOUND:10024-97-2 "CAS Registry Number" xref: KEGG COMPOUND:C00887 "KEGG COMPOUND" is_a: CHEBI:35196 is_a: CHEBI:38870 [Term] id: CHEBI:29120 name: oxidonitrogen(1+) synonym: "NO(+)" RELATED [IUPAC:] synonym: "Nitrogen oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "Nitrosyl ion" RELATED [ChemIDplus:] synonym: "[NO](+)" RELATED [MolBase:] synonym: "oxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "N#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14452-93-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14452-93-8 "CAS Registry Number" xref: Gmelin:456 "Gmelin Registry Number" xref: MolBase:934 "MolBase" is_a: CHEBI:35196 [Term] id: CHEBI:29803 name: dinitrogen tetraoxide synonym: "Distickstofftetroxid" RELATED [ChEBI:] synonym: "O2NNO2" RELATED [IUPAC:] synonym: "[N(NO2)O2]" RELATED [MolBase:] synonym: "bis(dioxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitrogen tetroxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen tetroxide" RELATED [ChemIDplus:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O4/c3-1(4)2(5)6" RELATED InChI [ChEBI:] xref: ChemIDplus:10544-72-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10544-72-6 "CAS Registry Number" xref: Gmelin:2249 "Gmelin Registry Number" xref: MolBase:940 "MolBase" is_a: CHEBI:35196 [Term] id: CHEBI:33101 name: nitrogen dioxide alt_id: CHEBI:39851 alt_id: CHEBI:29332 alt_id: CHEBI:29784 synonym: "NO2(.)" RELATED [IUPAC:] synonym: "NITROGEN DIOXIDE" EXACT [MSDchem:] synonym: "(NO2)(.)" RELATED [IUPAC:] synonym: "ONO(.)" RELATED [IUPAC:] synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitryl" RELATED [IUPAC:] synonym: "NO2" RELATED [ChEBI:] synonym: "Stickstoffdioxid" RELATED [NIST Chemistry WebBook:] synonym: "[NO2]" RELATED [MolBase:] synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "O=[N]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO2/c2-1-3" RELATED InChI [ChEBI:] xref: MSDchem:2NO "MSDchem" xref: ChemIDplus:10102-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:10102-44-0 "CAS Registry Number" xref: MolBase:939 "MolBase" xref: Gmelin:976 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29329 name: nitrooxidanyl synonym: "(NO3)(.)" RELATED [IUPAC:] synonym: "O2NO(.)" RELATED [IUPAC:] synonym: "nitrogen trioxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrooxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] synonym: "[O]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO3/c2-1(3)4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12033-49-7 "CAS Registry Number" xref: Gmelin:1573 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29804 name: 1,2-dinitrosodioxidane synonym: "1,2-dinitrosodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,5-diazy-1,3,4,6-tetraoxy[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "ONOONO" RELATED [IUPAC:] synonym: "bis(nitrosyl-kappaN-oxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O4" RELATED FORMULA [ChEBI:] synonym: "O=NOON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O4/c3-1-5-6-2-4" RELATED InChI [ChEBI:] is_a: CHEBI:35196 [Term] id: CHEBI:29799 name: dinitrogen trioxide synonym: "Dinitrogen trioxide" EXACT [NIST Chemistry WebBook:] synonym: "O2NNO" RELATED [IUPAC:] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "O=NN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O3/c3-1-2(4)5" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10544-73-7 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29802 name: dinitrogen pentaoxide synonym: "mu-oxido-bis(dioxidonitrogen)" EXACT IUPAC_NAME [IUPAC:] synonym: "Distickstoffpentoxid" RELATED [ChEBI:] synonym: "O2NONO2" RELATED [IUPAC:] synonym: "Salpetersaeureanhydrid" RELATED [ChEBI:] synonym: "dinitrogen pentaoxide" EXACT [IUPAC:] synonym: "dinitrogen pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "dinitrooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O5" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] xref: ChemIDplus:10102-03-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10102-03-1 "CAS Registry Number" xref: Gmelin:2466 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29800 name: mu-oxidobis(oxidonitrogen) synonym: "mu-oxidobis(oxidonitrogen)" EXACT [ChEBI:] synonym: "O=N-O-N=O" RELATED [NIST Chemistry WebBook:] synonym: "ONONO" RELATED [IUPAC:] synonym: "dinitrosooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "O=NON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:122413-35-8 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29121 name: oxidonitrate(1-) synonym: "NO(-)" RELATED [IUPAC:] synonym: "Nitric oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "oxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonitrate(1-) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonitrate(I) anion" EXACT IUPAC_NAME [IUPAC:] synonym: "NO" RELATED FORMULA [ChEBI:] synonym: "[N-]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14967-78-3 "CAS Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29797 name: dioxohydrazine synonym: "ONNO" RELATED [IUPAC:] synonym: "bis(oxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxohydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O2" RELATED FORMULA [ChEBI:] synonym: "O=NN=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O2/c3-1-2-4" RELATED InChI [ChEBI:] xref: Gmelin:1035 "Gmelin Registry Number" is_a: CHEBI:35196 [Term] id: CHEBI:29801 name: trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-) synonym: "N2O3(2-)" RELATED [IUPAC:] synonym: "[O2NNO](2-)" RELATED [IUPAC:] synonym: "trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2O3" RELATED FORMULA [ChEBI:] synonym: "[O-]N([O-])N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2O3/c3-1-2(4)5/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35196 [Term] id: CHEBI:33623 name: aluminium oxides synonym: "aluminum oxides" RELATED [ChEBI:] synonym: "oxides of aluminium" RELATED [ChEBI:] synonym: "oxides of aluminum" RELATED [ChEBI:] is_a: CHEBI:33620 is_a: CHEBI:24836 [Term] id: CHEBI:30187 name: aluminium oxide synonym: "Al2O3" RELATED [IUPAC:] synonym: "Aluminiumoxid" RELATED [ChEBI:] synonym: "Tonerde" RELATED [ChEBI:] synonym: "alumina" RELATED [NIST Chemistry WebBook:] synonym: "aluminium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum oxide" RELATED [ChemIDplus:] synonym: "dialuminium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: Gmelin:11099 "Gmelin Registry Number" xref: ChemIDplus:1344-28-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1344-28-1 "CAS Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30191 name: alpha-aluminium oxide synonym: "alpha-Al2O3" RELATED [ChEBI:] synonym: "alpha-Aluminiumoxid" RELATED [ChEBI:] synonym: "alpha-alumina" RELATED [ChEBI:] synonym: "Al2O3 (corundum type)" RELATED [IUPAC:] synonym: "Korund" RELATED [ChemIDplus:] synonym: "aluminium(III) oxide (corundum type)" EXACT IUPAC_NAME [IUPAC:] synonym: "corundum" RELATED [ChemIDplus:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1302-74-5 "CAS Registry Number" xref: Gmelin:33897 "Gmelin Registry Number" xref: Gmelin:81283 "Gmelin Registry Number" is_a: CHEBI:30187 [Term] id: CHEBI:30192 name: gamma-aluminium oxide synonym: "gamma- Aluminiumoxid" RELATED [ChEBI:] synonym: "gamma-Al2O3" RELATED [ChEBI:] synonym: "gamma-alumina" RELATED [ChEBI:] synonym: "Al2O3" RELATED FORMULA [ChEBI:] xref: Gmelin:21086 "Gmelin Registry Number" is_a: CHEBI:30187 [Term] id: CHEBI:30128 name: oxidoaluminium synonym: "Aluminum monoxide" RELATED [NIST Chemistry WebBook:] synonym: "[AlO]" RELATED [IUPAC:] synonym: "aluminium monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "O=[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.O" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14457-64-8 "CAS Registry Number" xref: Gmelin:349 "Gmelin Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30130 name: oxidoaluminate(1-) synonym: "AlO-" RELATED [NIST Chemistry WebBook:] synonym: "AlO(-)" RELATED [IUPAC:] synonym: "[AlO](-)" RELATED [ChEBI:] synonym: "aluminum oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "oxidoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "[O-][Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.O/q;-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12758-12-2 "CAS Registry Number" xref: Gmelin:130138 "Gmelin Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30129 name: oxidoaluminium(1+) synonym: "AlO+" RELATED [NIST Chemistry WebBook:] synonym: "AlO(+)" RELATED [IUPAC:] synonym: "Aluminum oxide cation" RELATED [NIST Chemistry WebBook:] synonym: "[AlO](+)" RELATED [ChEBI:] synonym: "oxidoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlO" RELATED FORMULA [ChEBI:] synonym: "O=[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.O/q+1;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12588-30-6 "CAS Registry Number" xref: Gmelin:48943 "Gmelin Registry Number" is_a: CHEBI:33623 [Term] id: CHEBI:30188 name: hydroxidooxidoaluminium synonym: "AlO(OH)" RELATED [IUPAC:] synonym: "OAlOH" RELATED [NIST Chemistry WebBook:] synonym: "aluminum hydroxide oxide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum hydroxide oxide (Al(OH)O)" RELATED [ChemIDplus:] synonym: "aluminum oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[Al]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.H2O.O/h;1H2;/q+1;;/p-1/fAl.HO.O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] xref: ChemIDplus:24623-77-6 "CAS Registry Number" xref: NIST Chemistry WebBook:24623-77-6 "CAS Registry Number" xref: Gmelin:463741 "Gmelin Registry Number" is_a: CHEBI:33626 is_a: CHEBI:33623 [Term] id: CHEBI:30190 name: alpha-hydroxidooxidoaluminium synonym: "alpha-AlO(OH)" RELATED [ChEBI:] synonym: "AlO(OH) (diaspore type)" RELATED [IUPAC:] synonym: "Diaspore (Al(OH)O)" RELATED [ChemIDplus:] synonym: "diaspore" RELATED [ChEBI:] synonym: "hydroxidooxidoaluminium (diaspore type)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14457-84-2 "CAS Registry Number" xref: Gmelin:6007 "Gmelin Registry Number" xref: Gmelin:946542 "Gmelin Registry Number" is_a: CHEBI:30188 [Term] id: CHEBI:30189 name: gamma-hydroxidooxidoaluminium synonym: "gamma-AlO(OH)" RELATED [ChEBI:] synonym: "AlO(OH) (boehmite type)" RELATED [IUPAC:] synonym: "Boehmite" RELATED [ChemIDplus:] synonym: "Boehmite (Al(OH)O)" RELATED [ChemIDplus:] synonym: "hydroxidooxidoaluminium (boehmite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlHO2" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1318-23-6 "CAS Registry Number" xref: Gmelin:368741 "Gmelin Registry Number" is_a: CHEBI:30188 [Term] id: CHEBI:35777 name: boron oxides synonym: "oxides of boron" RELATED [ChEBI:] is_a: CHEBI:22916 is_a: CHEBI:24836 [Term] id: CHEBI:30163 name: diboron trioxide synonym: "B2O3" RELATED [ChEBI:] synonym: "Boric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "Boric oxide" RELATED [NIST Chemistry WebBook:] synonym: "Boron oxide" RELATED [ChemIDplus:] synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "B2O3" RELATED FORMULA [ChEBI:] synonym: "O=BOB=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2O3/c3-1-5-2-4" RELATED InChI [ChEBI:] xref: Gmelin:11108 "Gmelin Registry Number" xref: ChemIDplus:1303-86-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1303-86-2 "CAS Registry Number" is_a: CHEBI:35777 [Term] id: CHEBI:30162 name: oxidoboron synonym: "[BO]" RELATED [IUPAC:] synonym: "boron monooxide" RELATED [IUPAC:] synonym: "boron monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "[B]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12505-77-0 "CAS Registry Number" is_a: CHEBI:35777 [Term] id: CHEBI:30161 name: oxidoboron(1+) synonym: "BO+" RELATED [NIST Chemistry WebBook:] synonym: "BO(+)" RELATED [IUPAC:] synonym: "[BO](+)" RELATED [ChEBI:] synonym: "oxidoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "B#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35777 [Term] id: CHEBI:33327 name: silicon oxides synonym: "oxides of silicon" RELATED [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:24836 [Term] id: CHEBI:30563 name: silicon dioxide synonym: "(SiO2)n" RELATED [ChEBI:] synonym: "Kieselsaeureanhydrid" RELATED [ChEBI:] synonym: "SiO2" RELATED [IUPAC:] synonym: "Siliziumdioxid" RELATED [ChEBI:] synonym: "[SiO2]" RELATED [MolBase:] synonym: "silica" RELATED [ChEBI:] synonym: "silicic anhydride" RELATED [NIST Chemistry WebBook:] synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Si" RELATED FORMULA [ChEBI:] synonym: "O=[Si]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2Si/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:200274 "Gmelin Registry Number" xref: ChemIDplus:7631-86-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7631-86-9 "CAS Registry Number" xref: MolBase:887 "MolBase" is_a: CHEBI:33327 [Term] id: CHEBI:46727 name: quartz synonym: "alpha-quartz" RELATED [ChemIDplus:] synonym: "Quartz" EXACT [ChemIDplus:] synonym: "Quarz" RELATED [ChEBI:] synonym: "Tiefquarz" RELATED [ChEBI:] synonym: "silicon oxide" RELATED [NIST Chemistry WebBook:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14808-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:14808-60-7 "CAS Registry Number" is_a: CHEBI:46725 is_a: CHEBI:30563 [Term] id: CHEBI:46728 name: chalcedony synonym: "Chalcedon" RELATED [ChEBI:] synonym: "Chalcedony" EXACT [ChemIDplus:] synonym: "Chalzedon" RELATED [ChEBI:] synonym: "calcedoine" RELATED [ChEBI:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14639-89-5 "CAS Registry Number" is_a: CHEBI:46725 is_a: CHEBI:30563 [Term] id: CHEBI:46729 name: vitreous silica synonym: "amorphous silica" RELATED [ChemIDplus:] synonym: "fused silica" RELATED [NIST Chemistry WebBook:] synonym: "silica glass" RELATED [NIST Chemistry WebBook:] synonym: "O2Si" RELATED FORMULA [ChEBI:] xref: ChemIDplus:60676-86-0 "CAS Registry Number" xref: NIST Chemistry WebBook:60676-86-0 "CAS Registry Number" is_a: CHEBI:30563 [Term] id: CHEBI:30588 name: silicon monoxide synonym: "SiO" RELATED [IUPAC:] synonym: "oxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon monooxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "[O+]#[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OSi/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10097-28-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10097-28-6 "CAS Registry Number" xref: Gmelin:382 "Gmelin Registry Number" is_a: CHEBI:33327 [Term] id: CHEBI:30589 name: oxidosilicon(1+) synonym: "OSi+" RELATED [NIST Chemistry WebBook:] synonym: "SiO(+)" RELATED [IUPAC:] synonym: "[SiO](+)" RELATED [ChEBI:] synonym: "oxidosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "OSi" RELATED FORMULA [ChEBI:] synonym: "[O]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OSi/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:24801 "Gmelin Registry Number" is_a: CHEBI:33327 [Term] id: CHEBI:33501 name: uranium oxides synonym: "uranium oxide" RELATED [ChEBI:] is_a: CHEBI:24836 is_a: CHEBI:37587 [Term] id: CHEBI:29124 name: dioxouranium(1+) synonym: "UO2(+)" RELATED [IUPAC:] synonym: "[UO2](+)" RELATED [ChEBI:] synonym: "dioxidouranium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(1+)" EXACT [IUPAC:] synonym: "dioxouranium(V)" RELATED [IUPAC:] synonym: "uranyl(1+)" RELATED [ChEBI:] synonym: "uranyl(1+) ion" RELATED [ChEBI:] synonym: "uranyl(V) cation" RELATED [ChEBI:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.U/q;;+1" RELATED InChI [ChEBI:] xref: Gmelin:1892 "Gmelin Registry Number" is_a: CHEBI:33501 [Term] id: CHEBI:43515 name: dioxouranium(2+) alt_id: CHEBI:43511 alt_id: CHEBI:27215 synonym: "URANYL (VI) ION" RELATED [MSDchem:] synonym: "UO2(2+)" RELATED [IUPAC:] synonym: "[UO2](2+)" RELATED [MolBase:] synonym: "dioxidouranium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(2+)" EXACT [IUPAC:] synonym: "dioxouranium(VI)" RELATED [IUPAC:] synonym: "uranyl ion" RELATED [ChEBI:] synonym: "uranyl ion(2+)" RELATED [ChemIDplus:] synonym: "uranyl(2+)" RELATED [ChEBI:] synonym: "uranyl(2+) ion" RELATED [ChEBI:] synonym: "uranyl(VI) cation" RELATED [ChEBI:] synonym: "O2U" RELATED FORMULA [ChEBI:] synonym: "O=[U++]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.U/q;;+2" RELATED InChI [ChEBI:] xref: MSDchem:IUM "MSDchem" xref: ChemIDplus:16637-16-4 "CAS Registry Number" xref: MolBase:1876 "MolBase" xref: Gmelin:1893 "Gmelin Registry Number" xref: ChEBI:c0722 "UM-BBD compID" is_a: CHEBI:33501 [Term] id: CHEBI:35174 name: vanadium oxides is_a: CHEBI:27275 is_a: CHEBI:24836 [Term] id: CHEBI:30047 name: vanadium dioxide synonym: "VO2" RELATED [IUPAC:] synonym: "[VO2]" RELATED [MolBase:] synonym: "vanadium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.V" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12036-21-4 "CAS Registry Number" xref: MolBase:1571 "MolBase" xref: Gmelin:873472 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30048 name: dioxidovanadium(1+) synonym: "VO2(+)" RELATED [IUPAC:] synonym: "[VO2](+)" RELATED [ChEBI:] synonym: "dioxidovanadium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2V" RELATED FORMULA [ChEBI:] synonym: "O=[V+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.V/q;;+1" RELATED InChI [ChEBI:] xref: Gmelin:1172 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30044 name: vanadium monoxide synonym: "VO" RELATED [IUPAC:] synonym: "vanadium monooxide" RELATED [IUPAC:] synonym: "vanadium monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(II) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "O=[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O.V" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12035-98-2 "CAS Registry Number" xref: Gmelin:532274 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30046 name: oxidovanadium(2+) synonym: "VO(2+)" RELATED [IUPAC:] synonym: "[VO](2+)" RELATED [ChEBI:] synonym: "oxidovanadium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxovanadium(IV)" RELATED [IUPAC:] synonym: "OV" RELATED FORMULA [ChEBI:] synonym: "O=[V++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O.V/q;+2" RELATED InChI [ChEBI:] xref: Gmelin:647 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:30045 name: divanadium pentaoxide synonym: "V2O5" RELATED [IUPAC:] synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadium(V) oxide" RELATED [IUPAC:] synonym: "O5V2" RELATED FORMULA [ChEBI:] synonym: "O=[V](=O)O[V](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/5O.2V" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1314-62-1 "CAS Registry Number" xref: Gmelin:82259 "Gmelin Registry Number" is_a: CHEBI:35174 [Term] id: CHEBI:37749 name: halogen oxides synonym: "halogen oxide" RELATED [ChEBI:] is_a: CHEBI:24836 [Term] id: CHEBI:37750 name: chlorine oxides is_a: CHEBI:37749 [Term] id: CHEBI:29418 name: dioxidochlorine(1+) synonym: "ClO2(+)" RELATED [IUPAC:] synonym: "OClO+" RELATED [NIST Chemistry WebBook:] synonym: "[ClO2](+)" RELATED [ChEBI:] synonym: "dioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] synonym: "O=[Cl+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO2/c2-1-3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:100601 "Gmelin Registry Number" xref: NIST Chemistry WebBook:25052-55-5 "CAS Registry Number" is_a: CHEBI:37750 [Term] id: CHEBI:29417 name: trioxidochlorine(1+) synonym: "ClO3(+)" RELATED [IUPAC:] synonym: "[ClO3](+)" RELATED [ChEBI:] synonym: "trioxidochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] synonym: "O=[Cl+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] xref: Gmelin:100671 "Gmelin Registry Number" is_a: CHEBI:37750 [Term] id: CHEBI:30140 name: (dichlorine dioxide)(1+) synonym: "(dichlorine dioxide)(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O2(+)" RELATED [IUPAC:] synonym: "[Cl2O2](+)" RELATED [ChEBI:] synonym: "Cl2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:37750 [Term] id: CHEBI:37751 name: iodine oxides is_a: CHEBI:37749 is_a: CHEBI:24860 [Term] id: CHEBI:29907 name: trioxidoiodine(1+) synonym: "IO3(+)" RELATED [IUPAC:] synonym: "[IO3](+)" RELATED [ChEBI:] synonym: "trioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] synonym: "O=[I+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37751 [Term] id: CHEBI:29914 name: diiodine pentaoxide synonym: "mu-oxido-bis(dioxidoiodine)" EXACT IUPAC_NAME [IUPAC:] synonym: "Iodine pentoxide" RELATED [ChemIDplus:] synonym: "O2IOIO2" RELATED [ChEBI:] synonym: "I2O5" RELATED FORMULA [ChemIDplus:] synonym: "O=I(=O)OI(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2O5/c3-1(4)7-2(5)6" RELATED InChI [ChEBI:] xref: ChemIDplus:12029-98-0 "CAS Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:29903 name: dioxidoiodine(1+) synonym: "IO2(+)" RELATED [IUPAC:] synonym: "[IO2](+)" RELATED [ChEBI:] synonym: "dioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] synonym: "O=[I+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO2/c2-1-3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:323178 "Gmelin Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:29899 name: oxidoiodine(1+) synonym: "IO(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[IO](+)" RELATED [ChEBI:] synonym: "oxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] synonym: "O=[I+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/IO/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:323013 "Gmelin Registry Number" is_a: CHEBI:37751 [Term] id: CHEBI:37752 name: fluorine oxides is_a: CHEBI:37749 [Term] id: CHEBI:30243 name: fluoridooxygen(1+) synonym: "OF(+)" RELATED [IUPAC:] synonym: "fluoridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] synonym: "O=[F+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FO/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:647205 "Gmelin Registry Number" is_a: CHEBI:37752 [Term] id: CHEBI:47866 name: dioxygen difluoride synonym: "FOOF" RELATED [NIST Chemistry WebBook:] synonym: "O2F2" RELATED [IUPAC:] synonym: "bis(fluoridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorodioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine dioxide" RELATED [ChemIDplus:] synonym: "perfluoroperoxide" RELATED [NIST Chemistry WebBook:] synonym: "F2O2" RELATED FORMULA [ChEBI:] synonym: "FOOF" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O2/c1-3-4-2" RELATED InChI [ChEBI:] xref: Gmelin:1570 "Gmelin Registry Number" xref: ChemIDplus:7783-44-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-44-0 "CAS Registry Number" is_a: CHEBI:37752 [Term] id: CHEBI:37764 name: bromine oxides is_a: CHEBI:37749 is_a: CHEBI:22928 [Term] id: CHEBI:29873 name: oxidobromine(1+) synonym: "BrO(+)" RELATED [IUPAC:] synonym: "[BrO](+)" RELATED [ChEBI:] synonym: "oxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] synonym: "O=[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:29880 name: dioxidobromine(1+) synonym: "BrO2(+)" RELATED [IUPAC:] synonym: "[BrO2](+)" RELATED [ChEBI:] synonym: "dioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Br+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO2/c2-1-3/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:29886 name: trioxidobromine(1+) synonym: "BrO3(+)" RELATED [IUPAC:] synonym: "[BrO3](+)" RELATED [ChEBI:] synonym: "trioxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] synonym: "O=[Br+](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrO3/c2-1(3)4/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37764 [Term] id: CHEBI:46725 name: oxide minerals is_a: CHEBI:46662 is_a: CHEBI:24836 [Term] id: CHEBI:46726 name: magnetite is_a: CHEBI:46725 [Term] id: CHEBI:24839 name: inorganic salts synonym: "anorganisches Salz" RELATED [ChEBI:] synonym: "inorganic salt" RELATED [ChEBI:] is_a: CHEBI:24835 is_a: CHEBI:24866 [Term] id: CHEBI:36093 name: inorganic chloride salts synonym: "inorganic chloride salt" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:24839 [Term] id: CHEBI:6636 name: magnesium dichloride synonym: "Magnesium chloride" RELATED [KEGG COMPOUND:] synonym: "Magnesium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "Magnesiumchlorid" RELATED [ChEBI:] synonym: "MgCl2" RELATED [IUPAC:] synonym: "[MgCl2]" RELATED [MolBase:] synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].[Cl-].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Mg/h2*1H;/q;;+2/p-2/f2Cl.Mg/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1868 "MolBase" xref: ChemIDplus:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:7786-30-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7786-30-3 "CAS Registry Number" xref: KEGG COMPOUND:C07755 "KEGG COMPOUND" is_a: CHEBI:33975 is_a: CHEBI:36093 [Term] id: CHEBI:31206 name: ammonium chloride synonym: "Ammonium chloride" EXACT [KEGG COMPOUND:] synonym: "Ammoniumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "NH4Cl" RELATED [IUPAC:] synonym: "[NH4]Cl" RELATED [IUPAC:] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl.H4N" RELATED FORMULA [KEGG COMPOUND:] synonym: "ClH4N" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1" RELATED InChI [ChEBI:] xref: Gmelin:10120 "Gmelin Registry Number" xref: ChemIDplus:12125-02-9 "CAS Registry Number" xref: KEGG COMPOUND:12125-02-9 "CAS Registry Number" xref: NIST Chemistry WebBook:12125-02-9 "CAS Registry Number" xref: KEGG COMPOUND:C12538 "KEGG COMPOUND" is_a: CHEBI:36093 is_a: CHEBI:47704 [Term] id: CHEBI:3312 name: calcium dichloride synonym: "CaCl2" RELATED [IUPAC:] synonym: "Calcium chloride anhydrous" RELATED [KEGG COMPOUND:] synonym: "[CaCl2]" RELATED [MolBase:] synonym: "calcium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium chloride anhydrous" RELATED [ChemIDplus:] synonym: "calcium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CaCl2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10043-52-4 "CAS Registry Number" xref: KEGG COMPOUND:10043-52-4 "CAS Registry Number" xref: NIST Chemistry WebBook:10043-52-4 "CAS Registry Number" xref: MolBase:1869 "MolBase" xref: KEGG COMPOUND:C08130 "KEGG COMPOUND" is_a: CHEBI:35156 is_a: CHEBI:36093 [Term] id: CHEBI:26710 name: sodium chloride synonym: "Kochsalz" RELATED [ChEBI:] synonym: "NaCl" RELATED [IUPAC:] synonym: "Natriumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "chlorure de sodium" RELATED [ChEBI:] synonym: "cloruro sodico" RELATED [ChEBI:] synonym: "common salt" RELATED [ChemIDplus:] synonym: "halite" RELATED [NIST Chemistry WebBook:] synonym: "natrii chloridum" RELATED [ChEBI:] synonym: "rock salt" RELATED [ChemIDplus:] synonym: "salt" RELATED [ChemIDplus:] synonym: "sodium chloride" EXACT [ChEBI:] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "table salt" RELATED [ChemIDplus:] synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:13673 "Gmelin Registry Number" xref: Beilstein:3534976 "Beilstein Registry Number" xref: ChemIDplus:7647-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7647-14-5 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:38702 [Term] id: CHEBI:46715 name: halite synonym: "Halit" RELATED [ChEBI:] synonym: "Steinsalz" RELATED [ChEBI:] synonym: "halite" EXACT [ChemIDplus:] synonym: "ClNa" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:14762-51-7 "CAS Registry Number" xref: Gmelin:339371 "Gmelin Registry Number" xref: Gmelin:74542 "Gmelin Registry Number" is_a: CHEBI:46714 is_a: CHEBI:26710 [Term] id: CHEBI:30341 name: silver monochloride synonym: "AgCl" RELATED [IUPAC:] synonym: "Silver chloride" RELATED [NIST Chemistry WebBook:] synonym: "[AgCl]" RELATED [MolBase:] synonym: "silver monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.ClH/h;1H/q+1;/p-1/fAg.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:122614 "Gmelin Registry Number" xref: MolBase:739 "MolBase" xref: ChemIDplus:7783-90-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-90-6 "CAS Registry Number" is_a: CHEBI:33968 is_a: CHEBI:36093 [Term] id: CHEBI:32588 name: potassium chloride synonym: "KCl" RELATED [IUPAC:] synonym: "Kaliumchlorid" RELATED [ChEBI:] synonym: "[KCl]" RELATED [MolBase:] synonym: "muriate of potash" RELATED [NIST Chemistry WebBook:] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sylvite" RELATED [ChEBI:] synonym: "ClK" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7447-40-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7447-40-7 "CAS Registry Number" xref: MolBase:881 "MolBase" is_a: CHEBI:26218 is_a: CHEBI:36093 [Term] id: CHEBI:35696 name: cobalt dichloride synonym: "CoCl2" RELATED [IUPAC:] synonym: "Kobalt chlorid" RELATED [ChemIDplus:] synonym: "Kobalt(II)-chlorid" RELATED [ChEBI:] synonym: "Kobaltdichlorid" RELATED [ChEBI:] synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt muriate" RELATED [ChemIDplus:] synonym: "cobalt(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltous chloride" RELATED [ChemIDplus:] synonym: "cobaltous chloride anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "cobaltous dichloride" RELATED [ChemIDplus:] synonym: "dichlorocobalt" RELATED [ChemIDplus:] synonym: "Cl2Co" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Co++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Co/h2*1H;/q;;+2/p-2/f2Cl.Co/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7646-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7646-79-9 "CAS Registry Number" xref: Gmelin:9298 "Gmelin Registry Number" is_a: CHEBI:35698 is_a: CHEBI:36093 [Term] id: CHEBI:36383 name: strontium dichloride synonym: "SrCl2" RELATED [IUPAC:] synonym: "strontium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2Sr" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Sr/h2*1H;/q;;+2/p-2/f2Cl.Sr/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:10476-85-4 "CAS Registry Number" xref: NIST Chemistry WebBook:10476-85-4 "CAS Registry Number" xref: Gmelin:463924 "Gmelin Registry Number" is_a: CHEBI:36093 is_a: CHEBI:36384 relationship: is_part_of CHEBI:36385 [Term] id: CHEBI:37117 name: thallium monochloride synonym: "TlCl" RELATED [IUPAC:] synonym: "[TlCl]" RELATED [ChEBI:] synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium chloride" RELATED [ChemIDplus:] synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thallous chloride" RELATED [NIST Chemistry WebBook:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Cl[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/fCl.Tl/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:13669 "Gmelin Registry Number" xref: Gmelin:25486 "Gmelin Registry Number" xref: ChemIDplus:7791-12-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7791-12-0 "CAS Registry Number" is_a: CHEBI:37110 is_a: CHEBI:36093 [Term] id: CHEBI:32213 name: ((201)Tl)thallium monochloride synonym: "((201)Tl)thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "((201)Tl)thallium(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "(201)TlCl" RELATED [IUPAC:] synonym: "thallium-201 chloride" RELATED [ChemIDplus:] synonym: "ClTl" RELATED FORMULA [ChEBI:] synonym: "Tl.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/i;1-3/fCl.Tl/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:55172-29-7 "CAS Registry Number" xref: KEGG DRUG:D02402 "KEGG DRUG" is_a: CHEBI:37117 [Term] id: CHEBI:37804 name: thallium-201 def: "The radioactive isotope of thallium with relative atomic mass 200.9708 and half-life of 72.912 hours." [] synonym: "(201)81Tl" RELATED [IUPAC:] synonym: "(201)Tl" RELATED [IUPAC:] synonym: "thallium, isotope of mass 201" RELATED [ChemIDplus:] synonym: "thallium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[201Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-3" RELATED InChI [ChEBI:] xref: ChemIDplus:15064-65-0 "CAS Registry Number" is_a: CHEBI:30440 relationship: is_part_of CHEBI:32213 [Term] id: CHEBI:48607 name: lithium chloride synonym: "LiCl" RELATED [IUPAC:] synonym: "Lithiumchlorid" RELATED [ChEBI:] synonym: "chlorure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "cloruro de litio" RELATED [ChEBI:] synonym: "lithii chloridum" RELATED [ChEBI:] synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClLi" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Cl-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7447-41-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7447-41-8 "CAS Registry Number" is_a: CHEBI:36093 is_a: CHEBI:35477 is_a: CHEBI:35478 [Term] id: CHEBI:49976 name: zinc dichloride synonym: "Zinkchlorid" RELATED [ChemIDplus:] synonym: "ZnCl2" RELATED [IUPAC:] synonym: "butter of zinc" RELATED [ChemIDplus:] synonym: "chlorure de zinc" RELATED [ChemIDplus:] synonym: "dichlorozinc" RELATED [NIST Chemistry WebBook:] synonym: "zinc chloride" RELATED [ChemIDplus:] synonym: "zinc chloride, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2Zn" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[Zn++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Zn/h2*1H;/q;;+2/p-2/f2Cl.Zn/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1125 "MolBase" xref: Gmelin:430396 "Gmelin Registry Number" xref: ChemIDplus:7646-85-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7646-85-7 "CAS Registry Number" xref: KEGG DRUG:D02058 "KEGG DRUG" is_a: CHEBI:36093 is_a: CHEBI:27364 [Term] id: CHEBI:38702 name: inorganic sodium salts synonym: "inorganic sodium salt" RELATED [ChEBI:] is_a: CHEBI:24839 is_a: CHEBI:26714 [Term] id: CHEBI:26709 name: sodium hydrogensulfite synonym: "NaHSO3" RELATED [IUPAC:] synonym: "Natriumbisulfit" RELATED [ChEBI:] synonym: "Natriumhydrogensulfit" RELATED [ChEBI:] synonym: "primaeres Natriumsulfit" RELATED [ChEBI:] synonym: "saures Natriumsulfit" RELATED [ChEBI:] synonym: "sodium bisulfite" RELATED [ChemIDplus:] synonym: "sodium bisulphite" RELATED [ChemIDplus:] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus:] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "HNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OS([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1/fNa.HO3S/h;1H/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:22395 "Gmelin Registry Number" xref: ChemIDplus:7631-90-5 "CAS Registry Number" is_a: CHEBI:25435 is_a: CHEBI:38702 is_a: CHEBI:48857 [Term] id: CHEBI:30141 name: sodium tetrahydroaluminate synonym: "Na[AlH4]" RELATED [ChEBI:] synonym: "aluminum sodium hydride" RELATED [ChemIDplus:] synonym: "sodium aluminum hydride" RELATED [ChemIDplus:] synonym: "sodium aluminum tetrahydride" RELATED [ChemIDplus:] synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:] synonym: "sodium tetrahydroaluminate(1-)" RELATED [ChemIDplus:] synonym: "AlH4Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.Na.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13770-96-2 "CAS Registry Number" xref: Gmelin:91541 "Gmelin Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:29678 name: sodium metaarsenite synonym: "(NaAsO2)n" RELATED [ChEBI:] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI:] synonym: "NaAsO2" RELATED [ChEBI:] synonym: "Sodium arsenite" RELATED [KEGG COMPOUND:] synonym: "Sodium dioxoarsenate" RELATED [KEGG COMPOUND:] synonym: "sodium meta-arsenite" RELATED [ChEBI:] synonym: "sodium metaarsenite" EXACT [ChemIDplus:] synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:7784-46-5 "CAS Registry Number" xref: KEGG COMPOUND:7784-46-5 "CAS Registry Number" xref: KEGG COMPOUND:C11906 "KEGG COMPOUND" is_a: CHEBI:22632 is_a: CHEBI:24852 is_a: CHEBI:24127 is_a: CHEBI:33282 is_a: CHEBI:24527 is_a: CHEBI:33288 is_a: CHEBI:38702 [Term] id: CHEBI:35607 name: trisodium vanadate synonym: "Na3VO4" RELATED [IUPAC:] synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium tetraoxovanadate(3-)" RELATED [ChemIDplus:] synonym: "sodium vanadate" RELATED [ChemIDplus:] synonym: "sodium vanadate(V)" RELATED [ChEBI:] synonym: "sodium vanadium oxide" RELATED [ChemIDplus:] synonym: "trisodium orthovanadate" RELATED [ChemIDplus:] synonym: "trisodium trioxido(oxo)vanadium" RELATED [ChEBI:] synonym: "trisodium vanadate" EXACT [ChemIDplus:] synonym: "vanadic acid (H3VO4), sodium salt" RELATED [ChemIDplus:] synonym: "vanadic acid, trisodium salt" RELATED [ChemIDplus:] synonym: "Na3O4V" RELATED FORMULA [ChemIDplus:] synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Na.4O.V/q3*+1;;3*-1;" RELATED InChI [ChEBI:] xref: ChemIDplus:13721-39-6 "CAS Registry Number" xref: Gmelin:38128 "Gmelin Registry Number" is_a: CHEBI:35608 is_a: CHEBI:38702 [Term] id: CHEBI:32149 name: sodium sulfate synonym: "Na2SO4" RELATED [IUPAC:] synonym: "Natriumsulfat" RELATED [NIST Chemistry WebBook:] synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:] synonym: "disodium sulfate" RELATED [NIST Chemistry WebBook:] synonym: "disodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "salt cake" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "sodium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "Na2O4S" RELATED FORMULA [ChEBI:] synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4S/q2m;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7757-82-6 "CAS Registry Number" xref: KEGG COMPOUND:7757-82-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7757-82-6 "CAS Registry Number" xref: KEGG COMPOUND:C13199 "KEGG COMPOUND" is_a: CHEBI:38702 relationship: is_part_of CHEBI:32586 [Term] id: CHEBI:38892 name: disodium tetraborate synonym: "anhydrous borax" RELATED [NIST Chemistry WebBook:] synonym: "disodium tetraborate" EXACT [ChemIDplus:] synonym: "disodium tetraborate, anhydrous" RELATED [ChemIDplus:] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium borate anhydrous" RELATED [ChemIDplus:] synonym: "sodium tetraborate" RELATED [ChemIDplus:] synonym: "B4H4Na2O9" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1330-43-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1330-43-4 "CAS Registry Number" xref: Gmelin:23561 "Gmelin Registry Number" relationship: is_part_of CHEBI:38888 is_a: CHEBI:38702 [Term] id: CHEBI:39289 name: trisodium hexafluoroaluminate synonym: "Na3AlF6" RELATED [IUPAC:] synonym: "Na3[AlF6]" RELATED [IUPAC:] synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus:] synonym: "sodium aluminum fluoride" RELATED [ChemIDplus:] synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus:] synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus:] synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:] synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6/fAl.6F.3Na/h;6*1h;;;/qm;6*-1;3m" RELATED InChI [ChEBI:] xref: ChemIDplus:13775-53-6 "CAS Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:39288 name: hexafluoroaluminate(3-) synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus:] synonym: "AlF6(3-)" RELATED [ChEBI:] synonym: "[AlF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlF6" RELATED FORMULA [ChEBI:] synonym: "F[Al-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.6FH/h;6*1H/q+3;;;;;;/p-6/fAl.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:21340-03-4 "CAS Registry Number" xref: Gmelin:68810 "Gmelin Registry Number" xref: MolBase:790 "MolBase" is_a: CHEBI:36668 relationship: is_part_of CHEBI:39289 [Term] id: CHEBI:39290 name: cryolite def: "A mineral originally discovered in Greenland (first described 1799). The name is derived from the Greek kapparhoupsilonomicronsigma (frost) and lambdaiotathetaomicronsigma (stone)." [] synonym: "Cryolite" EXACT [NIST Chemistry WebBook:] synonym: "Eisstein" RELATED [ChEBI:] synonym: "Greenland spar" RELATED [ChemIDplus:] synonym: "Kryolith" RELATED [ChemIDplus:] synonym: "ice spar" RELATED [ChemIDplus:] synonym: "AlF6Na3" RELATED FORMULA [ChEBI:] xref: Gmelin:107552 "Gmelin Registry Number" xref: ChemIDplus:15096-52-3 "CAS Registry Number" xref: NIST Chemistry WebBook:15096-52-3 "CAS Registry Number" xref: Gmelin:45203 "Gmelin Registry Number" xref: Gmelin:47306 "Gmelin Registry Number" is_a: CHEBI:39289 is_a: CHEBI:22153 is_a: CHEBI:39463 [Term] id: CHEBI:39302 name: beta-cryolite is_a: CHEBI:39290 [Term] id: CHEBI:39303 name: alpha-cryolite is_a: CHEBI:39290 [Term] id: CHEBI:39483 name: sodium dichromate synonym: "Na2Cr2O7" RELATED [IUPAC:] synonym: "Na2[Cr2O7]" RELATED [ChEBI:] synonym: "Natriumdichromat" RELATED [ChemIDplus:] synonym: "Natriumdichromat(VI)" RELATED [ChEBI:] synonym: "bichromate of soda" RELATED [ChemIDplus:] synonym: "dichromic acid, disodium salt" RELATED [ChemIDplus:] synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium bichromate" RELATED [ChemIDplus:] synonym: "sodium dichromate" EXACT [ChemIDplus:] synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10588-01-9 "CAS Registry Number" xref: Gmelin:21597 "Gmelin Registry Number" is_a: CHEBI:38702 [Term] id: CHEBI:33167 name: sodium iodide synonym: "NaI" RELATED [IUPAC:] synonym: "Sodium monoiodide" RELATED [ChemIDplus:] synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "INa" RELATED FORMULA [ChEBI:] synonym: "[Na+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HI.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI:] xref: Beilstein:13715 "Gmelin Registry Number" xref: ChemIDplus:7681-82-5 "CAS Registry Number" is_a: CHEBI:38702 is_a: CHEBI:24858 [Term] id: CHEBI:33242 name: inorganic hydrides synonym: "inorganic hydride" RELATED [ChEBI:] is_a: CHEBI:24835 is_a: CHEBI:33692 [Term] id: CHEBI:36902 name: chalcogen hydrides synonym: "chalcogen hydride" RELATED [ChEBI:] is_a: CHEBI:33242 is_a: CHEBI:33304 [Term] id: CHEBI:33693 name: oxygen hydrides synonym: "hydrides of oxygen" RELATED [ChEBI:] synonym: "oxygen hydride" RELATED [ChEBI:] is_a: CHEBI:36902 [Term] id: CHEBI:16234 name: hydroxide alt_id: CHEBI:5594 alt_id: CHEBI:44641 alt_id: CHEBI:13365 alt_id: CHEBI:13419 synonym: "OH(-)" RELATED [UniProt:] synonym: "OH(-)" RELATED [IUPAC:] synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HO-" RELATED [KEGG COMPOUND:] synonym: "OH-" RELATED [KEGG COMPOUND:] synonym: "HYDROXIDE ION" RELATED [MSDchem:] synonym: "HO(-)" RELATED [IntEnz:] synonym: "HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[O-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/p-1/fHO/h1h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14280-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:14280-30-9 "CAS Registry Number" xref: Gmelin:24714 "Gmelin Registry Number" xref: KEGG COMPOUND:C01328 "KEGG COMPOUND" xref: MSDchem:OH "MSDchem" is_a: CHEBI:33693 relationship: is_conjugate_base_of CHEBI:15377 [Term] id: CHEBI:29915 name: hydroxylium synonym: "HO(+)" RELATED [IUPAC:] synonym: "[OH](+)" RELATED [ChEBI:] synonym: "hydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyl cation" RELATED [NIST Chemistry WebBook:] synonym: "hydroxylium" EXACT [IUPAC:] synonym: "oxidanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HO" RELATED FORMULA [ChEBI:] synonym: "[O+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:107 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12259-29-9 "CAS Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:15377 name: water alt_id: CHEBI:27313 alt_id: CHEBI:5585 alt_id: CHEBI:44701 alt_id: CHEBI:44819 alt_id: CHEBI:44292 alt_id: CHEBI:43228 alt_id: CHEBI:42857 alt_id: CHEBI:10743 alt_id: CHEBI:42043 alt_id: CHEBI:13352 synonym: "H(2)O" RELATED [UniProt:] synonym: "HOH" RELATED [ChEBI:] synonym: "Wasser" RELATED [ChEBI:] synonym: "[OH2]" RELATED [IUPAC:] synonym: "acqua" RELATED [ChEBI:] synonym: "agua" RELATED [ChEBI:] synonym: "aqua" RELATED [ChEBI:] synonym: "dihydridooxygen" RELATED [IUPAC:] synonym: "dihydrogen oxide" RELATED [IUPAC:] synonym: "eau" RELATED [ChEBI:] synonym: "oxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "water" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O" RELATED [KEGG COMPOUND:] synonym: "Water" EXACT [KEGG COMPOUND:] synonym: "WATER" EXACT [MSDchem:] synonym: "H2O" RELATED [IntEnz:] synonym: "H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2" RELATED InChI [ChEBI:] xref: MolBase:1 "MolBase" xref: Gmelin:117 "Gmelin Registry Number" xref: Beilstein:3587155 "Beilstein Registry Number" xref: ChemIDplus:7732-18-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" xref: KEGG COMPOUND:7732-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C00001 "KEGG COMPOUND" xref: MSDchem:HOH "MSDchem" is_a: CHEBI:33693 relationship: is_conjugate_acid_of CHEBI:16234 relationship: is_conjugate_base_of CHEBI:29412 is_a: CHEBI:37176 is_a: CHEBI:48360 relationship: is_part_of CHEBI:35505 is_a: CHEBI:24651 [Term] id: CHEBI:29375 name: diprotium oxide synonym: "((1)H2)water" RELATED [IUPAC:] synonym: "diprotium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "[1H]O[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hH2/f/i1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number" is_a: CHEBI:15377 is_a: CHEBI:37176 is_a: CHEBI:24651 is_a: CHEBI:33693 [Term] id: CHEBI:41981 name: dideuterium oxide alt_id: CHEBI:29373 alt_id: CHEBI:41979 synonym: "((2)H2)water" RELATED [IUPAC:] synonym: "D2O" RELATED [IUPAC:] synonym: "Deuteriumoxid" RELATED [ChEBI:] synonym: "[OD2]" RELATED [MolBase:] synonym: "deuterium oxide" RELATED [ChemIDplus:] synonym: "dideuterium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "heavy water" RELATED [NIST Chemistry WebBook:] synonym: "schweres Wasser" RELATED [ChEBI:] synonym: "DEUTERATED WATER" RELATED [MSDchem:] synonym: "D2O" RELATED FORMULA [ChEBI:] synonym: "[2H]O[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hD2/f/i1D2" RELATED InChI [ChEBI:] xref: MolBase:1647 "MolBase" xref: ChemIDplus:7789-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-20-0 "CAS Registry Number" xref: Gmelin:97 "Gmelin Registry Number" xref: MSDchem:DOD "MSDchem" is_a: CHEBI:15377 is_a: CHEBI:37176 is_a: CHEBI:33693 is_a: CHEBI:24651 [Term] id: CHEBI:29374 name: ditritium oxide synonym: "((3)H2)water" RELATED [IUPAC:] synonym: "ueberscheweres Wasser" RELATED [ChEBI:] synonym: "T2O" RELATED [IUPAC:] synonym: "ditritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "superheavy water" RELATED [ChEBI:] synonym: "tritiated water" RELATED [ChemIDplus:] synonym: "tritium oxide" RELATED [ChemIDplus:] synonym: "O2T" RELATED FORMULA [ChEBI:] synonym: "[3H]O[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hT2/f/i1T2" RELATED InChI [ChEBI:] xref: ChemIDplus:14940-65-9 "CAS Registry Number" is_a: CHEBI:15377 is_a: CHEBI:33693 is_a: CHEBI:37176 is_a: CHEBI:24651 [Term] id: CHEBI:33806 name: deuterium hydrogen oxide synonym: "((2)H1)water" RELATED [IUPAC:] synonym: "H(2)HO" RELATED [IUPAC:] synonym: "HDO" RELATED [ChEBI:] synonym: "[ODH]" RELATED [MolBase:] synonym: "deuterium hydrogen oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "halbschweres Wasser" RELATED [ChEBI:] synonym: "semiheavy water" RELATED [ChEBI:] synonym: "water-d1" RELATED [NIST Chemistry WebBook:] synonym: "DHO" RELATED FORMULA [ChEBI:] synonym: "[H]O[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hD/f/i1D" RELATED InChI [ChEBI:] xref: Gmelin:115 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14940-63-7 "CAS Registry Number" xref: MolBase:1649 "MolBase" is_a: CHEBI:15377 is_a: CHEBI:33693 is_a: CHEBI:24651 is_a: CHEBI:37176 [Term] id: CHEBI:33811 name: hydrogen tritium oxide synonym: "((3)H1)water" RELATED [IUPAC:] synonym: "H(3)HO" RELATED [IUPAC:] synonym: "hydrogen tritium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "monotritiated water" RELATED [ChemIDplus:] synonym: "tritiated water (HTO)" RELATED [ChemIDplus:] synonym: "water-t1" RELATED [ChEBI:] synonym: "water-t" RELATED [NIST Chemistry WebBook:] synonym: "HOT" RELATED FORMULA [ChEBI:] synonym: "HTO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]O[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i/hT/f/i1T" RELATED InChI [ChEBI:] xref: Gmelin:114 "Gmelin Registry Number" xref: ChemIDplus:13670-17-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13670-17-2 "CAS Registry Number" is_a: CHEBI:15377 is_a: CHEBI:33693 is_a: CHEBI:37176 is_a: CHEBI:24651 [Term] id: CHEBI:33813 name: ((18)O)water synonym: "((18)O)water" EXACT IUPAC_NAME [IUPAC:] synonym: "(18)OH2" RELATED [ChEBI:] synonym: "H2(18)O" RELATED [IUPAC:] synonym: "water-(18)O" RELATED [NIST Chemistry WebBook:] synonym: "H2O" RELATED FORMULA [ChEBI:] synonym: "[H][18O][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/i1+2" RELATED InChI [ChEBI:] xref: Gmelin:130 "Gmelin Registry Number" xref: NIST Chemistry WebBook:14314-42-2 "CAS Registry Number" is_a: CHEBI:15377 is_a: CHEBI:37176 is_a: CHEBI:33693 is_a: CHEBI:24651 [Term] id: CHEBI:33815 name: oxygen-18 def: "The stable isotope of oxygen with relative atomic mass 17.999160 and 0.205 atom percent natural abundancy." [] synonym: "(18)8O" RELATED [IUPAC:] synonym: "(18)O" RELATED [IUPAC:] synonym: "heavy oxygen" RELATED [ChEBI:] synonym: "oxygen, isotope of mass 18" RELATED [ChemIDplus:] synonym: "oxygen-18" EXACT IUPAC_NAME [IUPAC:] synonym: "schwerer Sauerstoff" RELATED [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[18O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+2" RELATED InChI [ChEBI:] xref: ChemIDplus:14797-71-8 "CAS Registry Number" xref: Gmelin:17562 "Gmelin Registry Number" is_a: CHEBI:25805 relationship: is_part_of CHEBI:33813 [Term] id: CHEBI:29412 name: oxonium synonym: "H3O(+)" RELATED [IUPAC:] synonym: "Hydronium cation" RELATED [NIST Chemistry WebBook:] synonym: "Hydronium ion" RELATED [ChemIDplus:] synonym: "[OH3](+)" RELATED [MolBase:] synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O" RELATED FORMULA [ChEBI:] synonym: "[H][O+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O/h1H2/p+1/fH3O/h1H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13968-08-6 "CAS Registry Number" xref: NIST Chemistry WebBook:13968-08-6 "CAS Registry Number" xref: Gmelin:141 "Gmelin Registry Number" xref: MolBase:1646 "MolBase" is_a: CHEBI:33693 relationship: is_conjugate_acid_of CHEBI:15377 is_a: CHEBI:50313 [Term] id: CHEBI:30197 name: diaquahydrogen(1+) synonym: "H5O2+" RELATED [NIST Chemistry WebBook:] synonym: "[H(OH2)2](+)" RELATED [IUPAC:] synonym: "diaquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5O2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[H+][O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5O2/c1-3-2/h1-2H2/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22206-74-2 "CAS Registry Number" xref: Gmelin:941 "Gmelin Registry Number" is_a: CHEBI:33693 [Term] id: CHEBI:33535 name: sulfur hydrides synonym: "hydrides of sulfur" RELATED [ChEBI:] synonym: "sulfur hydride" RELATED [ChEBI:] synonym: "sulphur hydrides" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:36902 [Term] id: CHEBI:16136 name: hydrogen sulfide alt_id: CHEBI:13356 alt_id: CHEBI:5787 alt_id: CHEBI:45489 alt_id: CHEBI:14414 alt_id: CHEBI:43058 alt_id: CHEBI:24639 synonym: "H2S" RELATED [IUPAC:] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus:] synonym: "[SH2]" RELATED [MolBase:] synonym: "acide sulfhydrique" RELATED [ChemIDplus:] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen sulfide" RELATED [NIST Chemistry WebBook:] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogene sulfure" RELATED [ChemIDplus:] synonym: "hydrogen monosulfide" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen sulphide" RELATED [ChemIDplus:] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfure d'hydrogene" RELATED [ChEBI:] synonym: "H2S" RELATED [KEGG COMPOUND:] synonym: "Hydrogen sulfide" EXACT [KEGG COMPOUND:] synonym: "Hydrogen-sulfide" RELATED [KEGG COMPOUND:] synonym: "HYDROSULFURIC ACID" RELATED [MSDchem:] synonym: "H2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]S[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S/h1H2" RELATED InChI [ChEBI:] xref: MolBase:1709 "MolBase" xref: Gmelin:303 "Gmelin Registry Number" xref: Beilstein:3535004 "Beilstein Registry Number" xref: ChemIDplus:7783-06-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-06-4 "CAS Registry Number" xref: KEGG COMPOUND:C00283 "KEGG COMPOUND" xref: MSDchem:H2S "MSDchem" xref: ChEBI:c0239 "UM-BBD compID" is_a: CHEBI:33405 is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:29919 relationship: is_conjugate_base_of CHEBI:30488 is_a: CHEBI:37176 [Term] id: CHEBI:29830 name: sulfanediyl group synonym: "-S-" RELATED [IUPAC:] synonym: "sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenyl" RELATED [ChEBI:] synonym: "thio" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16136 [Term] id: CHEBI:29833 name: thioxo group synonym: "=S" RELATED [IUPAC:] synonym: "sulfanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "thioxo" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16136 [Term] id: CHEBI:37858 name: sulfenic acid synonym: "HSOH" RELATED [IUPAC:] synonym: "Sulfensaeure" RELATED [ChEBI:] synonym: "[SH(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfenic acid" EXACT [IUPAC:] synonym: "sulphenic acid" RELATED [ChEBI:] synonym: "H2OS" RELATED FORMULA [ChEBI:] synonym: "[H]OS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2OS/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:672 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:16136 is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:37859 [Term] id: CHEBI:30487 name: trihydridosulfur(.) synonym: "lambda(4)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S(.)" RELATED [IUPAC:] synonym: "[SH3](.)" RELATED [ChEBI:] synonym: "trihydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3S/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:217215 "Gmelin Registry Number" is_a: CHEBI:33535 [Term] id: CHEBI:30488 name: sulfonium synonym: "H3S+" RELATED [NIST Chemistry WebBook:] synonym: "H3S(+)" RELATED [IUPAC:] synonym: "[SH3](+)" RELATED [ChEBI:] synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonium" RELATED [ChEBI:] synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S/h1H2/p+1/fH3S/h1H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:18155-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:18155-21-0 "CAS Registry Number" xref: Gmelin:307 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:16136 is_a: CHEBI:26830 is_a: CHEBI:50313 [Term] id: CHEBI:36945 name: sulfaniumyl group synonym: "-SH2(+)" RELATED [IUPAC:] synonym: "sulfaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30488 [Term] id: CHEBI:30489 name: trihydridosulfate(1-) synonym: "H3S(-)" RELATED [IUPAC:] synonym: "[SH3](-)" RELATED [ChEBI:] synonym: "sulfanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosulfate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3S" RELATED FORMULA [ChEBI:] synonym: "[H][S-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3S/h1H3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:453999 "Gmelin Registry Number" is_a: CHEBI:33535 [Term] id: CHEBI:29919 name: hydrosulfide synonym: "HS anion" RELATED [NIST Chemistry WebBook:] synonym: "HS(-)" RELATED [IUPAC:] synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrosulfide" EXACT [IUPAC:] synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S/h1H2/p-1/fHS/h1h/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:15035-72-0 "CAS Registry Number" xref: NIST Chemistry WebBook:15035-72-0 "CAS Registry Number" xref: Gmelin:24766 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:16136 relationship: is_conjugate_acid_of CHEBI:15138 [Term] id: CHEBI:29831 name: sulfido group synonym: "-S(-)" RELATED [IUPAC:] synonym: "sulfido" EXACT IUPAC_NAME [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29919 [Term] id: CHEBI:29918 name: sulfanylium synonym: "HS+" RELATED [NIST Chemistry WebBook:] synonym: "HS(+)" RELATED [IUPAC:] synonym: "hydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HS" RELATED FORMULA [ChEBI:] synonym: "[S+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HS/h1H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:33535 [Term] id: CHEBI:30604 name: disulfanide synonym: "HSS anion" RELATED [NIST Chemistry WebBook:] synonym: "HSS(-)" RELATED [IUPAC:] synonym: "[HS2](-)" RELATED [ChEBI:] synonym: "disulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2" RELATED FORMULA [ChEBI:] synonym: "[H]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S2/c1-2/h1-2H/p-1/fHS2/h1h/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:26693-74-3 "CAS Registry Number" xref: Gmelin:81658 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_base_of CHEBI:33114 [Term] id: CHEBI:29838 name: disulfanidyl group synonym: "-SS(-)" RELATED [IUPAC:] synonym: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30604 [Term] id: CHEBI:33114 name: disulfane synonym: "HSSH" RELATED [IUPAC:] synonym: "bis(hydridosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2" RELATED FORMULA [ChEBI:] synonym: "[H]SS[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:13465-07-1 "CAS Registry Number" xref: NIST Chemistry WebBook:13465-07-1 "CAS Registry Number" xref: Gmelin:763 "Gmelin Registry Number" is_a: CHEBI:33535 relationship: is_conjugate_acid_of CHEBI:30604 [Term] id: CHEBI:30605 name: disulfanyl group synonym: "-SSH" RELATED [IUPAC:] synonym: "disulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:33114 is_a: CHEBI:33246 [Term] id: CHEBI:37180 name: tetrahydridosulfur synonym: "lambda(4)-sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurane" RELATED [ChEBI:] synonym: "tetrahydridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H4S" RELATED FORMULA [ChEBI:] synonym: "[H]S([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4S/h1H4" RELATED InChI [ChEBI:] xref: Gmelin:308 "Gmelin Registry Number" is_a: CHEBI:33535 is_a: CHEBI:37176 [Term] id: CHEBI:36903 name: selenium hydrides synonym: "hydrides of selenium" RELATED [ChEBI:] synonym: "selenium hydride" RELATED [ChEBI:] is_a: CHEBI:36902 is_a: CHEBI:26628 [Term] id: CHEBI:16503 name: selane alt_id: CHEBI:24638 alt_id: CHEBI:9089 alt_id: CHEBI:47675 synonym: "H2Se" RELATED [IUPAC:] synonym: "[SeH2]" RELATED [IUPAC:] synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroselenic acid" RELATED [UM-BBD:] synonym: "selane" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrogen selenide" RELATED [KEGG COMPOUND:] synonym: "H2Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][Se][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Se/h1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7783-07-5 "CAS Registry Number" xref: ChemIDplus:7783-07-5 "CAS Registry Number" xref: ChEBI:c0745 "UM-BBD compID" xref: KEGG COMPOUND:C01528 "KEGG COMPOUND" is_a: CHEBI:36903 relationship: is_conjugate_acid_of CHEBI:29317 relationship: is_conjugate_base_of CHEBI:30485 is_a: CHEBI:37176 [Term] id: CHEBI:29775 name: selenol group synonym: "-SeH" RELATED [IUPAC:] synonym: "selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenol" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16503 [Term] id: CHEBI:29317 name: selanide synonym: "HSe(-)" RELATED [IUPAC:] synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "[Se-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Se/h1H2/p-1/fHSe/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:773467 "Gmelin Registry Number" is_a: CHEBI:36903 relationship: is_conjugate_base_of CHEBI:16503 [Term] id: CHEBI:30485 name: selenonium synonym: "H3Se(+)" RELATED [IUPAC:] synonym: "[SeH3](+)" RELATED [ChEBI:] synonym: "selanium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Se/h1H2/p+1/fH3Se/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:557990 "Gmelin Registry Number" is_a: CHEBI:36903 relationship: is_conjugate_acid_of CHEBI:16503 is_a: CHEBI:50313 [Term] id: CHEBI:30486 name: trihydridoselenate(1-) synonym: "H3Se(-)" RELATED [IUPAC:] synonym: "[SeH3](-)" RELATED [ChEBI:] synonym: "selanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoselenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Se/h1H3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36903 [Term] id: CHEBI:30484 name: trihydridoselenium(.) synonym: "lambda(4)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se(.)" RELATED [IUPAC:] synonym: "[SeH3](.)" RELATED [ChEBI:] synonym: "trihydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Se" RELATED FORMULA [ChEBI:] synonym: "[H][Se]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Se/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:647229 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:29313 name: selanyl synonym: "HSe(.)" RELATED [IUPAC:] synonym: "hydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanyl" EXACT [IUPAC:] synonym: "selenium monohydride" RELATED [NIST Chemistry WebBook:] synonym: "HSe" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Se][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HSe/h1H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13940-22-2 "CAS Registry Number" xref: Gmelin:68437 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:29774 name: selanylium synonym: "HSe(+)" RELATED [IUPAC:] synonym: "hydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "selanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe" RELATED FORMULA [ChEBI:] synonym: "[Se+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HSe/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:277536 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:30603 name: diselanide synonym: "HSeSe(-)" RELATED [IUPAC:] synonym: "[HSe2](-)" RELATED [ChEBI:] synonym: "diselanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] synonym: "[H][Se][Se-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Se2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] xref: Gmelin:558109 "Gmelin Registry Number" is_a: CHEBI:36903 [Term] id: CHEBI:36649 name: tellurium hydrides synonym: "hydrides of tellurium" RELATED [ChEBI:] synonym: "tellurium hydride" RELATED [ChEBI:] is_a: CHEBI:33305 is_a: CHEBI:36902 [Term] id: CHEBI:49907 name: tellane alt_id: CHEBI:30445 alt_id: CHEBI:49906 synonym: "H2Te" RELATED [IUPAC:] synonym: "Hydrogen telluride" RELATED [NIST Chemistry WebBook:] synonym: "[TeH2]" RELATED [IUPAC:] synonym: "dihydridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tellanide" RELATED [IUPAC:] synonym: "tellane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te/h1H2" RELATED InChI [ChEBI:] xref: MolBase:1782 "MolBase" xref: ChemIDplus:7783-09-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-09-7 "CAS Registry Number" xref: Gmelin:799 "Gmelin Registry Number" is_a: CHEBI:36649 is_a: CHEBI:37176 [Term] id: CHEBI:30458 name: tellanyl group synonym: "-TeH" RELATED [IUPAC:] synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 [Term] id: CHEBI:30455 name: tellanediyl group synonym: ">Te" RELATED [IUPAC:] synonym: "tellanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 [Term] id: CHEBI:30456 name: tellanylidene group synonym: "=Te" RELATED [IUPAC:] synonym: "tellanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "telluroxo" RELATED [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49907 [Term] id: CHEBI:30460 name: tellanide synonym: "HTe(-)" RELATED [IUPAC:] synonym: "Tellurium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "[TeH](-)" RELATED [ChEBI:] synonym: "hydrogen(tellanide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te/h1H2/p-1/fHTe/h1h/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1407875 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30483 name: trihydridotellurate(1-) synonym: "H3Te(-)" RELATED [IUPAC:] synonym: "[TeH3](-)" RELATED [ChEBI:] synonym: "tellanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Te/h1H3/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:30482 name: telluronium synonym: "H3Te(+)" RELATED [IUPAC:] synonym: "[TeH3](+)" RELATED [ChEBI:] synonym: "tellanium" EXACT IUPAC_NAME [IUPAC:] synonym: "telluronium" EXACT [ChEBI:] synonym: "trihydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te/h1H2/p+1/fH3Te/h1H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:36649 [Term] id: CHEBI:30447 name: tellaniumyl group synonym: "-TeH2(+)" RELATED [IUPAC:] synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Te" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30482 [Term] id: CHEBI:30459 name: tellanylium synonym: "HTe(+)" RELATED [IUPAC:] synonym: "[TeH](+)" RELATED [ChEBI:] synonym: "hydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HTe/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1485440 "Gmelin Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30457 name: tellanyl synonym: "(TeH)(.)" RELATED [ChEBI:] synonym: "HTe(.)" RELATED [IUPAC:] synonym: "hydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium monohydride" RELATED [NIST Chemistry WebBook:] synonym: "HTe" RELATED FORMULA [ChEBI:] synonym: "[Te][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HTe/h1H" RELATED InChI [ChEBI:] xref: Gmelin:122588 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13940-36-8 "CAS Registry Number" is_a: CHEBI:36649 [Term] id: CHEBI:30444 name: polane synonym: "H2Po" RELATED [IUPAC:] synonym: "[PoH2]" RELATED [IUPAC:] synonym: "dihydridopolonium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen polonide" EXACT IUPAC_NAME [IUPAC:] synonym: "polane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Po" RELATED FORMULA [ChEBI:] synonym: "[H][Po][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po.2H" RELATED InChI [ChEBI:] xref: Gmelin:169602 "Gmelin Registry Number" xref: Gmelin:25163 "Gmelin Registry Number" is_a: CHEBI:36917 is_a: CHEBI:36902 is_a: CHEBI:37176 [Term] id: CHEBI:35881 name: pnictogen hydrides synonym: "pnictogen hydride" RELATED [ChEBI:] is_a: CHEBI:33302 is_a: CHEBI:33242 [Term] id: CHEBI:35106 name: nitrogen hydrides is_a: CHEBI:25556 is_a: CHEBI:35881 [Term] id: CHEBI:29337 name: amide synonym: "NH2(-)" RELATED [IUPAC:] synonym: "amide" EXACT IUPAC_NAME [IUPAC:] synonym: "azanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N/h1H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:16134 [Term] id: CHEBI:29772 name: hydroxyazanide synonym: "[HONH](-)" RELATED [IUPAC:] synonym: "hydridohydroxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[NH-]O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2NO/c1-2/h1-2H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:1241774 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:29337 relationship: is_conjugate_base_of CHEBI:15429 [Term] id: CHEBI:30226 name: azanidylidene group synonym: "=N(-)" RELATED [IUPAC:] synonym: "(-)N=" RELATED [IUPAC:] synonym: "amidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "azanidylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29337 [Term] id: CHEBI:29318 name: aminyl synonym: "NH2(.)" RELATED [IUPAC:] synonym: "aminyl" EXACT [IUPAC:] synonym: "azanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N/h1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13770-40-6 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:29338 name: azanylium synonym: "NH2(+)" RELATED [IUPAC:] synonym: "azanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] synonym: "[H][N+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N/h1H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29340 name: hydridonitrate(2-) synonym: "NH(2-)" RELATED [IUPAC:] synonym: "azanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "imide" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN/h1H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29344 name: hydridonitrogen(1+) synonym: "NH(+)" RELATED [IUPAC:] synonym: "azanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN/h1H/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:29339 name: azanediyl (triplet) synonym: "NH" RELATED [NIST Chemistry WebBook:] synonym: "NH(2.)" RELATED [IUPAC:] synonym: "azanediyl" RELATED [IUPAC:] synonym: "azanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "azanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrogen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "imidogen" RELATED [NIST Chemistry WebBook:] synonym: "nitrene" RELATED [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN/h1H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13774-92-0 "CAS Registry Number" xref: Gmelin:66 "Gmelin Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:30096 name: diazene synonym: "Diimide" RELATED [NIST Chemistry WebBook:] synonym: "HN=NH" RELATED [IUPAC:] synonym: "diazene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "N=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:3618-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:3618-05-1 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:30103 [Term] id: CHEBI:30106 name: azo group synonym: "-N=N-" RELATED [IUPAC:] synonym: "azo" RELATED [IUPAC:] synonym: "diazene-1,2-diyl" RELATED [IUPAC:] synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30096 relationship: is_part_of CHEBI:37533 is_a: CHEBI:33246 [Term] id: CHEBI:37533 name: azo compounds def: "Derivatives of diazene with the general structure R-N=N-R'." [] synonym: "azo compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 relationship: has_parent_hydride CHEBI:30096 [Term] id: CHEBI:48959 name: monoazo compounds is_a: CHEBI:37533 [Term] id: CHEBI:48958 name: 1,1'-azobis(N,N-dimethylformamide) synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus:] synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazobisformamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazodicarboxamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethylazoformamide" RELATED [ChemIDplus:] synonym: "N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Diamide" RELATED [ChemIDplus:] synonym: "TMAD" RELATED [ChemIDplus:] synonym: "azodicarboxylic acid bis-dimethylamide" RELATED [ChemIDplus:] synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" RELATED [ChemIDplus:] synonym: "tetramethyldiazenedicarboxamide" RELATED [ChemIDplus:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)N=NC(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:10465-78-8 "CAS Registry Number" xref: ChemIDplus:1910409 "Beilstein Registry Number" xref: Gmelin:913769 "Gmelin Registry Number" is_a: CHEBI:48959 [Term] id: CHEBI:48963 name: (E)-1,1'-azobis(N,N-dimethylformamide) synonym: "(E)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N\\C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+" RELATED InChI [ChEBI:] xref: Beilstein:2209800 "Beilstein Registry Number" is_a: CHEBI:48958 [Term] id: CHEBI:48964 name: (Z)-1,1'-azobis(N,N-dimethylformamide) synonym: "(Z)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)\\N=N/C(=O)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-" RELATED InChI [ChEBI:] xref: Beilstein:2414833 "Beilstein Registry Number" is_a: CHEBI:48958 [Term] id: CHEBI:48960 name: bis(azo) compounds is_a: CHEBI:37533 [Term] id: CHEBI:30099 name: diazynediium synonym: "HNNH(2+)" RELATED [IUPAC:] synonym: "[HNNH](2+)" RELATED [ChEBI:] synonym: "diazynediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]#[N+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1-2H/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:30102 [Term] id: CHEBI:30100 name: hydrazine-1,2-diide synonym: "HNNH(2-)" RELATED [IUPAC:] synonym: "[HNNH](2-)" RELATED [ChEBI:] synonym: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazine-1,2-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[NH-][NH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1-2H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30095 relationship: is_conjugate_acid_of CHEBI:30104 [Term] id: CHEBI:35107 name: azanes def: "Saturated acyclic nitrogen hydrides having the general formula NnHn+2." [] synonym: "azanes" EXACT [ChEBI:] is_a: CHEBI:35106 [Term] id: CHEBI:16134 name: ammonia alt_id: CHEBI:13405 alt_id: CHEBI:13406 alt_id: CHEBI:7434 alt_id: CHEBI:13407 alt_id: CHEBI:44284 alt_id: CHEBI:44404 alt_id: CHEBI:44269 alt_id: CHEBI:13771 alt_id: CHEBI:22533 synonym: "Ammoniak" RELATED [ChemIDplus:] synonym: "NH(3)" RELATED [UniProt:] synonym: "NH3" RELATED [IUPAC:] synonym: "[NH3]" RELATED [MolBase:] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC:] synonym: "azane" EXACT IUPAC_NAME [IUPAC:] synonym: "spirit of hartshorn" RELATED [ChemIDplus:] synonym: "Ammonia" EXACT [KEGG COMPOUND:] synonym: "NH3" RELATED [KEGG COMPOUND:] synonym: "AMMONIA" EXACT [MSDchem:] synonym: "H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]N([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N/h1H3" RELATED InChI [ChEBI:] xref: Beilstein:3587154 "Beilstein Registry Number" xref: ChemIDplus:7664-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7664-41-7 "CAS Registry Number" xref: Gmelin:79 "Gmelin Registry Number" xref: MolBase:930 "MolBase" xref: KEGG COMPOUND:7664-41-7 "CAS Registry Number" xref: KEGG COMPOUND:C00014 "KEGG COMPOUND" xref: MSDchem:NH3 "MSDchem" is_a: CHEBI:35107 relationship: is_conjugate_base_of CHEBI:28938 is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:29337 [Term] id: CHEBI:46882 name: amino group alt_id: CHEBI:44516 alt_id: CHEBI:29336 synonym: "azanyl" RELATED [IUPAC:] synonym: "AMINO GROUP" EXACT [MSDchem:] synonym: "-NH2" RELATED [IUPAC:] synonym: "amino" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N" RELATED FORMULA [ChEBI:] xref: MSDchem:NH2 "MSDchem" relationship: is_substituent_group_from CHEBI:16134 [Term] id: CHEBI:48373 name: amidyl group alt_id: CHEBI:48221 alt_id: CHEBI:29346 synonym: "(-)NH-" RELATED [IUPAC:] synonym: "amidyl" RELATED [IUPAC:] synonym: "-NH(-)" RELATED [IUPAC:] synonym: "azanidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: has_parent_hydride CHEBI:46882 [Term] id: CHEBI:29343 name: azanediyl group synonym: ">NH" RELATED [IUPAC:] synonym: "azanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16134 [Term] id: CHEBI:29342 name: imino group synonym: "=NH" RELATED [IUPAC:] synonym: "imino" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:16134 [Term] id: CHEBI:15429 name: hydroxylamine alt_id: CHEBI:5806 alt_id: CHEBI:24708 alt_id: CHEBI:10793 alt_id: CHEBI:43221 alt_id: CHEBI:14421 synonym: "H2NHO" RELATED [IUPAC:] synonym: "Hydroxylamin" RELATED [ChEBI:] synonym: "[NH2OH]" RELATED [IUPAC:] synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "oxyammonia" RELATED [NIST Chemistry WebBook:] synonym: "Hydroxylamine" EXACT [KEGG COMPOUND:] synonym: "HYDROXYAMINE" RELATED [MSDchem:] synonym: "H3NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3NO/c1-2/h2H,1H2" RELATED InChI [ChEBI:] xref: Gmelin:478 "Gmelin Registry Number" xref: ChemIDplus:7803-49-8 "CAS Registry Number" xref: KEGG COMPOUND:7803-49-8 "CAS Registry Number" xref: KEGG COMPOUND:C00192 "KEGG COMPOUND" xref: NIST Chemistry WebBook:7803-49-8 "CAS Registry Number" xref: MSDchem:HOA "MSDchem" relationship: has_parent_hydride CHEBI:16134 relationship: is_conjugate_acid_of CHEBI:29772 is_a: CHEBI:24709 [Term] id: CHEBI:28048 name: O-phosphonohydroxylamine alt_id: CHEBI:21970 alt_id: CHEBI:7698 synonym: "O-phosphonohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Phosphorylhydroxylamine" RELATED [KEGG COMPOUND:] synonym: "NOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03629 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15429 is_a: CHEBI:26079 [Term] id: CHEBI:29770 name: aminooxy group synonym: "-O-NH2" RELATED [IUPAC:] synonym: "aminooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "aminoxy" RELATED [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15429 is_a: CHEBI:33246 [Term] id: CHEBI:15571 name: hydrazine alt_id: CHEBI:5777 alt_id: CHEBI:24630 alt_id: CHEBI:14413 alt_id: CHEBI:10842 synonym: "H2NNH2" RELATED [IUPAC:] synonym: "Hydrazin" RELATED [ChEBI:] synonym: "N2H4" RELATED [IUPAC:] synonym: "diamine" RELATED [ChemIDplus:] synonym: "diazane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen hydride" RELATED [ChemIDplus:] synonym: "Hydrazine" EXACT [KEGG COMPOUND:] synonym: "hydrazine" EXACT [IntEnz:] synonym: "H4N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NN" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4N2/c1-2/h1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:190 "Gmelin Registry Number" xref: ChemIDplus:302-01-2 "CAS Registry Number" xref: Beilstein:878137 "Beilstein Registry Number" xref: KEGG COMPOUND:302-01-2 "CAS Registry Number" xref: KEGG COMPOUND:C05361 "KEGG COMPOUND" xref: UM-BBD:c0651 "UM-BBD compID" is_a: CHEBI:35107 relationship: is_conjugate_acid_of CHEBI:30095 relationship: is_conjugate_base_of CHEBI:35324 relationship: is_part_of CHEBI:35511 is_a: CHEBI:24631 [Term] id: CHEBI:30092 name: hydrazino group synonym: "-NHNH2" RELATED [IUPAC:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazino" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 [Term] id: CHEBI:30097 name: hydrazinylidene group synonym: "=NNH2" RELATED [IUPAC:] synonym: "diazanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 [Term] id: CHEBI:30098 name: hydrazine-1,2-diyl group synonym: "-HNNH-" RELATED [IUPAC:] synonym: "diazane-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazine-1,2-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 [Term] id: CHEBI:30107 name: hydrazinediylidene group synonym: "=NN=" RELATED [IUPAC:] synonym: "diazane-1,2-diylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:15571 [Term] id: CHEBI:30094 name: diazenium synonym: "H2N=NH(+)" RELATED [IUPAC:] synonym: "N2H3+" RELATED [NIST Chemistry WebBook:] synonym: "diazenium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "N=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1-2H/p+1/fH3N2/h1H/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:37369-93-0 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:30104 name: diazanetriide synonym: "NNH(3-)" RELATED [IUPAC:] synonym: "diazanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "[H][N-][N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN2/c1-2/h1H/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30101 relationship: is_conjugate_base_of CHEBI:30100 relationship: is_conjugate_acid_of CHEBI:29278 [Term] id: CHEBI:30095 name: hydrazinide synonym: "H2NNH(-)" RELATED [IUPAC:] synonym: "diazanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinide" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "N[NH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N2/c1-2/h1H,2H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:15571 relationship: is_conjugate_acid_of CHEBI:30100 relationship: is_conjugate_acid_of CHEBI:30101 [Term] id: CHEBI:30101 name: hydrazine-1,1-diide synonym: "H2NN(2-)" RELATED [IUPAC:] synonym: "[NNH2](2-)" RELATED [ChEBI:] synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2/c1-2/h1H2/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30095 relationship: is_conjugate_acid_of CHEBI:30104 [Term] id: CHEBI:30093 name: hydrazinyl synonym: "H2NNH(.)" RELATED [IUPAC:] synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinyl radical" RELATED [NIST Chemistry WebBook:] synonym: "trihydridodinitrogen(N--N)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3N2" RELATED FORMULA [ChEBI:] synonym: "[NH]N" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N2/c1-2/h1H,2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13598-46-4 "CAS Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:29449 name: hydrogen azide synonym: "N3H" RELATED [IUPAC:] synonym: "[NNNH]" RELATED [IUPAC:] synonym: "hydrazoic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen azide" EXACT [IUPAC:] synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triazoic acid" RELATED [NIST Chemistry WebBook:] synonym: "HN3" RELATED FORMULA [ChEBI:] synonym: "N=[N+]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN3/c1-3-2/h1H" RELATED InChI [ChEBI:] xref: Gmelin:773 "Gmelin Registry Number" xref: ChemIDplus:7782-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-79-8 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:40910 [Term] id: CHEBI:30103 name: diazenide synonym: "N=NH(-)" RELATED [IUPAC:] synonym: "diazenide" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "N=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HN2/c1-2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30096 relationship: is_conjugate_acid_of CHEBI:29277 [Term] id: CHEBI:30102 name: diazynium synonym: "HN2+" RELATED [NIST Chemistry WebBook:] synonym: "N#NH(+)" RELATED [IUPAC:] synonym: "diazynium" EXACT IUPAC_NAME [IUPAC:] synonym: "HN2" RELATED FORMULA [ChEBI:] synonym: "N#[NH+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2/p+1/fHN2/h1H/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12357-66-3 "CAS Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_base_of CHEBI:30099 relationship: is_conjugate_acid_of CHEBI:17997 [Term] id: CHEBI:30108 name: diazyn-1-ium-1-yl group synonym: "-N(+)#N" RELATED [IUPAC:] synonym: "diazyn-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30102 [Term] id: CHEBI:35324 name: hydrazinium(1+) synonym: "H2NNH3(+)" RELATED [IUPAC:] synonym: "N2H5(+)" RELATED [IUPAC:] synonym: "diazanium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinium" EXACT IUPAC_NAME [IUPAC:] synonym: "H5N2" RELATED FORMULA [ChEBI:] synonym: "N[NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4N2/c1-2/h1-2H2/p+1/fH5N2/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:183 "Gmelin Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:15571 relationship: is_conjugate_base_of CHEBI:35325 [Term] id: CHEBI:35325 name: hydrazinium(2+) synonym: "H3NNH3(2+)" RELATED [IUPAC:] synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC:] synonym: "H6N2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][NH3+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6N2/c1-2/h1-2H3/q+2" RELATED InChI [ChEBI:] xref: Gmelin:186 "Gmelin Registry Number" is_a: CHEBI:35106 relationship: is_conjugate_acid_of CHEBI:35324 [Term] id: CHEBI:35468 name: triazene synonym: "1-triazene" RELATED [ChemIDplus:] synonym: "triaz-1-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "triazene" EXACT [NIST Chemistry WebBook:] synonym: "H3N3" RELATED FORMULA [ChemIDplus:] synonym: "NN=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N3/c1-3-2/h(H3,1,2)/f/h1H,2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:15056-34-5 "CAS Registry Number" xref: NIST Chemistry WebBook:15056-34-5 "CAS Registry Number" xref: Gmelin:49028 "Gmelin Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:4305 name: dacarbazine synonym: "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide" RELATED [ChemIDplus:] synonym: "5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Dacarbazine" EXACT [KEGG DRUG:] synonym: "Dtic-Dome (TN)" RELATED [KEGG DRUG:] synonym: "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-" RELATED [NIST Chemistry WebBook:] synonym: "C6H10N6O" RELATED FORMULA [KEGG DRUG:] synonym: "CN(C)N=Nc1[nH]cnc1C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/f/h9H,7H2" RELATED InChI [ChEBI:] xref: ChemIDplus:4342-03-4 "CAS Registry Number" xref: KEGG DRUG:4342-03-4 "CAS Registry Number" xref: NIST Chemistry WebBook:4342-03-4 "CAS Registry Number" xref: Beilstein:521487 "Beilstein Registry Number" xref: KEGG DRUG:D00288 "KEGG DRUG" relationship: has_parent_hydride CHEBI:35468 is_a: CHEBI:29347 [Term] id: CHEBI:50155 name: triazane synonym: "triazane" EXACT IUPAC_NAME [IUPAC:] synonym: "H5N3" RELATED FORMULA [ChEBI:] synonym: "NNN" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5N3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:24980 "Gmelin Registry Number" is_a: CHEBI:35106 [Term] id: CHEBI:50154 name: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane synonym: "NCCN(CCN)N(O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:50155 [Term] id: CHEBI:35879 name: phosphorus hydrides is_a: CHEBI:26082 is_a: CHEBI:35881 [Term] id: CHEBI:35878 name: phosphanes def: "The saturated hydrides of tervalent phosphorus having the general formula PnHn+2." [] synonym: "phosphanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35879 [Term] id: CHEBI:30278 name: phosphane synonym: "PH3" RELATED [IUPAC:] synonym: "Phosphorwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "[PH3]" RELATED [IUPAC:] synonym: "phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphine" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3P/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:287 "Gmelin Registry Number" xref: ChemIDplus:7803-51-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7803-51-2 "CAS Registry Number" is_a: CHEBI:35878 is_a: CHEBI:35883 relationship: is_conjugate_base_of CHEBI:30282 relationship: is_conjugate_acid_of CHEBI:29938 is_a: CHEBI:37176 [Term] id: CHEBI:30206 name: phosphanetriyl group synonym: ">P-" RELATED [IUPAC:] synonym: "phosphanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 [Term] id: CHEBI:29944 name: phosphanediyl group synonym: ">PH" RELATED [IUPAC:] synonym: "phosphanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 [Term] id: CHEBI:29936 name: phosphanyl group synonym: "-PH2" RELATED [ChEBI:] synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 [Term] id: CHEBI:29945 name: phosphanylidene group synonym: "=PH" RELATED [IUPAC:] synonym: "phosphanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30278 [Term] id: CHEBI:35880 name: diphosphane synonym: "P2H4" RELATED [IUPAC:] synonym: "diphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphine" RELATED [NIST Chemistry WebBook:] synonym: "H4P2" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4P2/c1-2/h1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13445-50-6 "CAS Registry Number" is_a: CHEBI:35878 [Term] id: CHEBI:35893 name: triphosphane synonym: "triphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "triphosphine" RELATED [NIST Chemistry WebBook:] synonym: "H5P3" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])P([H])P([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5P3/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13597-70-1 "CAS Registry Number" is_a: CHEBI:35878 [Term] id: CHEBI:30285 name: phosphorane synonym: "lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "PH5" RELATED [IUPAC:] synonym: "phosphorane" EXACT [IUPAC:] synonym: "H5P" RELATED FORMULA [ChEBI:] synonym: "[H]P([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5P/h1H5" RELATED InChI [ChEBI:] xref: ChemIDplus:13769-19-2 "CAS Registry Number" xref: Gmelin:24758 "Gmelin Registry Number" is_a: CHEBI:35892 is_a: CHEBI:35879 is_a: CHEBI:37176 [Term] id: CHEBI:30284 name: lambda(5)-phosphanyl group synonym: "-PH4" RELATED [IUPAC:] synonym: "lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:30285 [Term] id: CHEBI:30282 name: phosphonium synonym: "PH4(+)" RELATED [IUPAC:] synonym: "[PH4](+)" RELATED [ChEBI:] synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "[H][P+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3P/h1H3/p+1/fH4P/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:292 "Gmelin Registry Number" is_a: CHEBI:35879 relationship: is_conjugate_acid_of CHEBI:30278 is_a: CHEBI:50313 [Term] id: CHEBI:30279 name: phosphaniumyl group synonym: "-PH3(+)" RELATED [IUPAC:] synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30282 [Term] id: CHEBI:44880 name: tetraphenylphosphonium alt_id: CHEBI:44877 alt_id: CHEBI:9502 synonym: "TETRAPHENYLPHOSPHONIUM" EXACT [MSDchem:] synonym: "PPh4(+)" RELATED [IUPAC:] synonym: "Tetraphenylphosphonium" EXACT [KEGG COMPOUND:] synonym: "[PPh4](+)" RELATED [ChEBI:] synonym: "tetraphenylphosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylphosphonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20P" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:P4P "MSDchem" xref: ChemIDplus:18198-39-5 "CAS Registry Number" xref: KEGG COMPOUND:18198-39-5 "CAS Registry Number" xref: Gmelin:36323 "Gmelin Registry Number" xref: KEGG COMPOUND:C11152 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:30282 [Term] id: CHEBI:30204 name: tetrafluorophosphonium synonym: "PF4+" RELATED [NIST Chemistry WebBook:] synonym: "PF4(+)" RELATED [IUPAC:] synonym: "[PF4](+)" RELATED [MolBase:] synonym: "tetrafluoridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorophosphanium" EXACT IUPAC_NAME [IUPAC:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4P/c1-5(2,3)4/q+1" RELATED InChI [ChEBI:] xref: MolBase:1236 "MolBase" xref: Gmelin:745787 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30282 is_a: CHEBI:37378 [Term] id: CHEBI:29938 name: phosphanide synonym: "PH2(-)" RELATED [IUPAC:] synonym: "[PH2](-)" RELATED [ChEBI:] synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphino anion" RELATED [NIST Chemistry WebBook:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2P/h1H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:284 "Gmelin Registry Number" is_a: CHEBI:35879 relationship: is_conjugate_base_of CHEBI:30278 [Term] id: CHEBI:29942 name: phosphanediide synonym: "PH(2-)" RELATED [IUPAC:] synonym: "[PH](2-)" RELATED [ChEBI:] synonym: "hydridophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HP/h1H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:184229 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:30283 name: phosphanuide synonym: "PH4(-)" RELATED [IUPAC:] synonym: "[PH4](-)" RELATED [ChEBI:] synonym: "phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P" RELATED FORMULA [ChEBI:] synonym: "[H][P-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4P/h1H4/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35879 [Term] id: CHEBI:29940 name: hydridophosphorus(1+) synonym: "HP+" RELATED [NIST Chemistry WebBook:] synonym: "PH(+)" RELATED [IUPAC:] synonym: "[PH](+)" RELATED [ChEBI:] synonym: "hydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HP/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:68406 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29943 name: hydridophosphorus(2+) synonym: "PH(2+)" RELATED [IUPAC:] synonym: "[PH](2+)" RELATED [ChEBI:] synonym: "hydridophosphorus(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3P/h1H3/q+2" RELATED InChI [ChEBI:] xref: Gmelin:68407 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29935 name: phosphanyl synonym: "PH2(.)" RELATED [IUPAC:] synonym: "dihydridophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphino" RELATED [NIST Chemistry WebBook:] synonym: "phosphino radical" RELATED [NIST Chemistry WebBook:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2P/h1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13765-43-0 "CAS Registry Number" xref: Gmelin:283 "Gmelin Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:29937 name: phosphanylium synonym: "PH2+" RELATED [NIST Chemistry WebBook:] synonym: "PH2(+)" RELATED [IUPAC:] synonym: "[PH2](+)" RELATED [ChEBI:] synonym: "dihydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2P" RELATED FORMULA [ChEBI:] synonym: "[H][P+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2P/h1H2/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12339-26-3 "CAS Registry Number" is_a: CHEBI:35879 [Term] id: CHEBI:35822 name: arsenic hydrides is_a: CHEBI:22632 is_a: CHEBI:35881 [Term] id: CHEBI:35823 name: arsanes def: "The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2." [] synonym: "arsanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35822 [Term] id: CHEBI:47217 name: arsane alt_id: CHEBI:47215 alt_id: CHEBI:22636 synonym: "Arsenwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "AsH3" RELATED [IUPAC:] synonym: "[AsH3]" RELATED [IUPAC:] synonym: "arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic trihydride" RELATED [NIST Chemistry WebBook:] synonym: "arsenous hydride" RELATED [NIST Chemistry WebBook:] synonym: "arsine" RELATED [NIST Chemistry WebBook:] synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3/h1H3" RELATED InChI [ChEBI:] xref: MolBase:1657 "MolBase" xref: Gmelin:599 "Gmelin Registry Number" xref: ChemIDplus:7784-42-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-42-1 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:30272 relationship: is_conjugate_acid_of CHEBI:29755 is_a: CHEBI:22637 is_a: CHEBI:35823 is_a: CHEBI:37176 [Term] id: CHEBI:29759 name: arsanyl group synonym: "-AsH2" RELATED [IUPAC:] synonym: "arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:47217 [Term] id: CHEBI:29763 name: arsanediyl group synonym: ">AsH" RELATED [IUPAC:] synonym: "arsanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 [Term] id: CHEBI:29766 name: arsanetriyl group synonym: ">As-" RELATED [IUPAC:] synonym: "arsanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 [Term] id: CHEBI:29764 name: arsanylidene group synonym: "=AsH" RELATED [IUPAC:] synonym: "arsanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47217 [Term] id: CHEBI:27130 name: trimethylarsine synonym: "(CH3)3As" RELATED [NIST Chemistry WebBook:] synonym: "AsMe3" RELATED [ChEBI:] synonym: "trimethylarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsine" EXACT [UM-BBD:] synonym: "C3H9As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9As/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:141657 "Gmelin Registry Number" xref: ChemIDplus:1730780 "Beilstein Registry Number" xref: ChemIDplus:593-88-4 "CAS Registry Number" xref: NIST Chemistry WebBook:593-88-4 "CAS Registry Number" xref: ChEBI:c0755 "UM-BBD compID" is_a: CHEBI:22637 relationship: has_parent_hydride CHEBI:47217 [Term] id: CHEBI:33110 name: diarsane synonym: "As2H4" RELATED [IUPAC:] synonym: "H2AsAsH2" RELATED [IUPAC:] synonym: "diarsane" EXACT IUPAC_NAME [IUPAC:] synonym: "diarsine" RELATED [NIST Chemistry WebBook:] synonym: "As2H4" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15942-63-9 "CAS Registry Number" xref: Gmelin:404509 "Gmelin Registry Number" is_a: CHEBI:35823 [Term] id: CHEBI:33105 name: arsanyl alt_id: CHEBI:29758 alt_id: CHEBI:29756 synonym: "(AsH2)(.)" RELATED [IUPAC:] synonym: "AsH2(.)" RELATED [IUPAC:] synonym: "arsanyl" EXACT [IUPAC:] synonym: "dihydridoarsenic(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED [IUPAC:] synonym: "arsenic dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2/h1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14644-45-2 "CAS Registry Number" is_a: CHEBI:35822 [Term] id: CHEBI:29757 name: arsanylium synonym: "[AsH2](+)" RELATED [IUPAC:] synonym: "arsanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2/h1H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:29755 name: arsanide synonym: "[AsH2](-)" RELATED [IUPAC:] synonym: "arsanide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH2" RELATED FORMULA [ChEBI:] synonym: "[H][As-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH2/h1H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:217243 "Gmelin Registry Number" is_a: CHEBI:35822 relationship: is_conjugate_base_of CHEBI:47217 [Term] id: CHEBI:30272 name: arsonium synonym: "AsH4(+)" RELATED [IUPAC:] synonym: "[AsH4](+)" RELATED [ChEBI:] synonym: "arsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] synonym: "[H][As+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH4/h1H4/q+1" RELATED InChI [ChEBI:] xref: Gmelin:322800 "Gmelin Registry Number" is_a: CHEBI:35822 is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:47217 [Term] id: CHEBI:29842 name: arsaniumyl group synonym: "-AsH3(+)" RELATED [IUPAC:] synonym: "arsaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30272 [Term] id: CHEBI:33106 name: tetraethylarsonium synonym: "AsEt4(+)" RELATED [IUPAC:] synonym: "TETRAETHYLARSONIUM ION" RELATED [MSDchem:] synonym: "[AsEt4](+)" RELATED [ChEBI:] synonym: "tetraethylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraethylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20As" RELATED FORMULA [ChEBI:] synonym: "CC[As+](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" RELATED InChI [ChEBI:] xref: MSDchem:T1A "MSDchem" relationship: has_parent_hydride CHEBI:30272 [Term] id: CHEBI:9501 name: tetraphenylarsonium synonym: "AsPh4(+)" RELATED [IUPAC:] synonym: "TETRAPHENYL-ARSONIUM" RELATED [MSDchem:] synonym: "Tetraphenylarsonium" EXACT [KEGG COMPOUND:] synonym: "[AsPh4](+)" RELATED [ChEBI:] synonym: "tetraphenylarsanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylarsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20As" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:15912-80-8 "CAS Registry Number" xref: KEGG COMPOUND:15912-80-8 "CAS Registry Number" xref: Beilstein:1889693 "Beilstein Registry Number" xref: Gmelin:95431 "Gmelin Registry Number" xref: KEGG COMPOUND:C11316 "KEGG COMPOUND" xref: MSDchem:TTA "MSDchem" relationship: has_parent_hydride CHEBI:30272 [Term] id: CHEBI:30287 name: (3,4-dihydroxyphenyl)(triphenyl)arsonium synonym: "(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM" RELATED [MSDchem:] synonym: "(3,4-dihydroxyphenyl)(triphenyl)arsonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20AsO2" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1/fC24H20AsO2/h26-27H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:TTO "MSDchem" relationship: has_parent_hydride CHEBI:9501 [Term] id: CHEBI:33104 name: hydridoarsenic(2.) (triplet) alt_id: CHEBI:29761 alt_id: CHEBI:29762 synonym: "(AsH)(2.)" RELATED [IUPAC:] synonym: "AsH(2.)" RELATED [IUPAC:] synonym: "arsanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoarsenic(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH" RELATED [IUPAC:] synonym: "arsenic monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "[As][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH/h1H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12628-08-9 "CAS Registry Number" is_a: CHEBI:35822 [Term] id: CHEBI:29765 name: arsanebis(ylium) synonym: "[AsH](2+)" RELATED [IUPAC:] synonym: "arsanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoarsenic(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "[As++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3/h1H3/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:29760 name: arsanediide synonym: "[AsH](2-)" RELATED [IUPAC:] synonym: "arsanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HAs" RELATED FORMULA [ChEBI:] synonym: "[As--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH/h1H/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:35839 name: arsorane synonym: "lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "arsorane" EXACT [IUPAC:] synonym: "AsH5" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH5/h1H5" RELATED InChI [ChEBI:] xref: Gmelin:693277 "Gmelin Registry Number" is_a: CHEBI:35840 is_a: CHEBI:35822 is_a: CHEBI:37176 [Term] id: CHEBI:30273 name: lambda(5)-arsanyl group synonym: "-AsH4" RELATED [IUPAC:] synonym: "lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:35839 [Term] id: CHEBI:35867 name: pentamethyl-lambda(5)-arsane synonym: "pentamethyl-lambda(5)-arsane" EXACT [ChEBI:] synonym: "C5H15As" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H15As/c1-6(2,3,4)5/h1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:2408247 "Beilstein Registry Number" is_a: CHEBI:35840 relationship: has_parent_hydride CHEBI:35839 [Term] id: CHEBI:35870 name: diarsenide synonym: "As2H(-)" RELATED [ChEBI:] synonym: "HAs=As(-)" RELATED [IUPAC:] synonym: "diarsenide" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "[H][As]=[As-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H/c1-2/h1H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:35872 name: diarsanetriide synonym: "HAsAs(3-)" RELATED [IUPAC:] synonym: "diarsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H" RELATED FORMULA [ChEBI:] synonym: "[AsH-][As--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H/c1-2/h1H/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:35822 [Term] id: CHEBI:33107 name: diarsene synonym: "As2H2" RELATED [IUPAC:] synonym: "HAs=AsH" RELATED [IUPAC:] synonym: "diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[AsH]=[AsH]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:404507 "Gmelin Registry Number" is_a: CHEBI:35822 [Term] id: CHEBI:33108 name: trans-diarsene synonym: "(E)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[H]\\[As]=[As]\\[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:935570 "Gmelin Registry Number" is_a: CHEBI:33107 [Term] id: CHEBI:33109 name: cis-diarsene synonym: "(Z)-diarsene" EXACT IUPAC_NAME [IUPAC:] synonym: "As2H2" RELATED FORMULA [ChEBI:] synonym: "[H]\\[As]=[As]/[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:935571 "Gmelin Registry Number" is_a: CHEBI:33107 [Term] id: CHEBI:36918 name: antimony hydrides is_a: CHEBI:35881 is_a: CHEBI:36919 [Term] id: CHEBI:30288 name: stibane synonym: "Antimonwasserstoff" RELATED [ChEBI:] synonym: "SbH3" RELATED [IUPAC:] synonym: "[SbH3]" RELATED [MolBase:] synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "stibine" RELATED [NIST Chemistry WebBook:] synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb.3H" RELATED InChI [ChEBI:] xref: MolBase:1658 "MolBase" xref: ChemIDplus:7803-52-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7803-52-3 "CAS Registry Number" xref: Gmelin:795 "Gmelin Registry Number" is_a: CHEBI:36918 relationship: is_conjugate_base_of CHEBI:30292 is_a: CHEBI:37176 [Term] id: CHEBI:30292 name: stibonium synonym: "SbH4(+)" RELATED [IUPAC:] synonym: "[SbH4](+)" RELATED [ChEBI:] synonym: "stibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "stibonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoantimony(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb.4H/q+1;;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36918 relationship: is_conjugate_acid_of CHEBI:30288 is_a: CHEBI:50313 [Term] id: CHEBI:30286 name: tetraphenylstibonium synonym: "SbPh4(+)" RELATED [IUPAC:] synonym: "TETRAPHENYLANTIMONIUM ION" RELATED [MSDchem:] synonym: "[SbPh4](+)" RELATED [ChEBI:] synonym: "tetraphenylantimonium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylstibanium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraphenylstibonium" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H20Sb" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1" RELATED InChI [ChEBI:] xref: MSDchem:118 "MSDchem" relationship: has_parent_hydride CHEBI:30292 [Term] id: CHEBI:30291 name: stibaniumyl group synonym: "-SbH3(+)" RELATED [IUPAC:] synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30292 [Term] id: CHEBI:36925 name: stiborane synonym: "lambda(5)-stibane" EXACT IUPAC_NAME [IUPAC:] synonym: "stiborane" EXACT [IUPAC:] synonym: "H5Sb" RELATED FORMULA [ChEBI:] synonym: "[H][Sb]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb.5H" RELATED InChI [ChEBI:] xref: Gmelin:504808 "Gmelin Registry Number" is_a: CHEBI:36918 is_a: CHEBI:37176 [Term] id: CHEBI:30293 name: lambda(5)-stibanyl group synonym: "-SbH4" RELATED [IUPAC:] synonym: "lambda(5)-stibanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Sb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:36925 [Term] id: CHEBI:37197 name: bismuth hydrides is_a: CHEBI:37196 is_a: CHEBI:35881 [Term] id: CHEBI:30421 name: bismuthane synonym: "BiH3" RELATED [IUPAC:] synonym: "[BiH3]" RELATED [IUPAC:] synonym: "bismuth trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthine" RELATED [NIST Chemistry WebBook:] synonym: "trihydridobismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] synonym: "[H][Bi]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.3H" RELATED InChI [ChEBI:] xref: Gmelin:1083 "Gmelin Registry Number" xref: ChemIDplus:18288-22-7 "CAS Registry Number" xref: NIST Chemistry WebBook:18288-22-7 "CAS Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37197 relationship: is_conjugate_base_of CHEBI:30422 [Term] id: CHEBI:30422 name: bismuthonium synonym: "BiH4(+)" RELATED [IUPAC:] synonym: "[BiH4](+)" RELATED [ChEBI:] synonym: "bismuthanium" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuthonium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridobismuth(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "[H][Bi+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.4H/q+1;;;;" RELATED InChI [ChEBI:] is_a: CHEBI:37197 relationship: is_conjugate_acid_of CHEBI:30421 is_a: CHEBI:50313 [Term] id: CHEBI:37198 name: bismuthorane synonym: "lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH5" RELATED [IUPAC:] synonym: "bismuthorane" EXACT [IUPAC:] synonym: "BiH5" RELATED FORMULA [ChEBI:] synonym: "[H][Bi]([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.5H" RELATED InChI [ChEBI:] xref: Gmelin:504864 "Gmelin Registry Number" xref: Gmelin:504865 "Gmelin Registry Number" is_a: CHEBI:37197 is_a: CHEBI:37176 relationship: is_conjugate_acid_of CHEBI:49041 [Term] id: CHEBI:30425 name: lambda(5)-bismuthanylidene group synonym: "=BiH3" RELATED [IUPAC:] synonym: "lambda(5)-bismuthanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Bi=" RELATED [IUPAC:] synonym: "BiH3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:37198 [Term] id: CHEBI:37199 name: dichloro(triphenyl)bismuthorane synonym: "(C6H5)3BiCl2" RELATED [IUPAC:] synonym: "dichloro(triphenyl)-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloro(triphenyl)bismuthorane" EXACT [IUPAC:] synonym: "dichlorotriphenylbismuth" RELATED [ChemIDplus:] synonym: "dichlorotris(phenyl)bismuth" RELATED [NIST Chemistry WebBook:] synonym: "triphenylbismuth dichloride" RELATED [ChemIDplus:] synonym: "C18H15BiCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Bi](Cl)(c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2/f3C6H5.Bi.2Cl/h;;;;2*1h/q;;;m;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:191406 "Gmelin Registry Number" xref: Beilstein:3770170 "Beilstein Registry Number" xref: Beilstein:4190295 "Beilstein Registry Number" xref: ChemIDplus:594-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:594-30-9 "CAS Registry Number" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37200 [Term] id: CHEBI:30426 name: bismuth pentafluoride synonym: "BiF5" RELATED [IUPAC:] synonym: "Bismuth fluoride" RELATED [NIST Chemistry WebBook:] synonym: "[BiF5]" RELATED [MolBase:] synonym: "bismuth pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuth(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridobismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:] synonym: "BiF5" RELATED FORMULA [ChEBI:] synonym: "F[Bi](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.5FH/h;5*1H/q+5;;;;;/p-5/fBi.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] xref: Gmelin:2681 "Gmelin Registry Number" xref: Gmelin:305662 "Gmelin Registry Number" xref: ChemIDplus:7787-62-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7787-62-4 "CAS Registry Number" xref: MolBase:962 "MolBase" relationship: has_parent_hydride CHEBI:37198 is_a: CHEBI:37380 is_a: CHEBI:37384 [Term] id: CHEBI:49041 name: bismuthanuide synonym: "BiH4(-)" RELATED [IUPAC:] synonym: "[BiH4](-)" RELATED [ChEBI:] synonym: "bismuthanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridobismate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BiH4" RELATED FORMULA [ChEBI:] synonym: "[H][Bi-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.4H/q-1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:935519 "Gmelin Registry Number" is_a: CHEBI:37197 relationship: is_conjugate_base_of CHEBI:37198 [Term] id: CHEBI:33588 name: boron hydrides synonym: "boron hydride" RELATED [ChEBI:] synonym: "boron hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22916 is_a: CHEBI:33242 [Term] id: CHEBI:33589 name: boranes def: "The molecular hydrides of boron." [] is_a: CHEBI:33588 [Term] id: CHEBI:30149 name: borane synonym: "BH3" RELATED [IUPAC:] synonym: "[BH3]" RELATED [IUPAC:] synonym: "borane" EXACT IUPAC_NAME [IUPAC:] synonym: "borane(3)" RELATED [NIST Chemistry WebBook:] synonym: "boron trihydride" RELATED [IUPAC:] synonym: "trihydridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3/h1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13283-31-3 "CAS Registry Number" xref: Gmelin:44 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:37176 [Term] id: CHEBI:33604 name: boranyl group synonym: "-BH2" RELATED [IUPAC:] synonym: "boranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 [Term] id: CHEBI:30169 name: boranetriyl group synonym: ">B-" RELATED [IUPAC:] synonym: "boranetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 [Term] id: CHEBI:30170 name: boranylidyne group synonym: "#B" RELATED [IUPAC:] synonym: "B#" RELATED [IUPAC:] synonym: "boranylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 [Term] id: CHEBI:38988 name: boranediyl group synonym: "-BH-" RELATED [IUPAC:] synonym: "boranediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 [Term] id: CHEBI:38989 name: boranylidene group synonym: "=BH" RELATED [IUPAC:] synonym: "HB=" RELATED [IUPAC:] synonym: "boranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30149 [Term] id: CHEBI:33590 name: diborane(6) synonym: "B2H6" RELATED [IUPAC:] synonym: "diborane" RELATED [ChemIDplus:] synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC:] synonym: "diboron hexahydride" RELATED [NIST Chemistry WebBook:] synonym: "B2H6" RELATED FORMULA [ChEBI:] synonym: "[H][B]1([H])[H][B]([H])([H])[H]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H6/c1-3-2-4-1/h1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:1295 "Gmelin Registry Number" xref: ChemIDplus:19287-45-7 "CAS Registry Number" xref: NIST Chemistry WebBook:19287-45-7 "CAS Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:33123 name: cyclotetraborane synonym: "cyclotetraborane" EXACT [IUPAC:] synonym: "cyclotetraborane(4)" RELATED [IUPAC:] synonym: "tetraboretane" EXACT IUPAC_NAME [IUPAC:] synonym: "B4H4" RELATED FORMULA [ChEBI:] synonym: "[H]B1B([H])B([H])B1[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H4/c1-2-4-3-1/h1-4H" RELATED InChI [ChEBI:] xref: Gmelin:485614 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 is_a: CHEBI:36913 [Term] id: CHEBI:33591 name: pentaborane(9) synonym: "(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)" RELATED [IUPAC:] synonym: "2,3:2,5:3,4:4,5-tetra-muH-nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "nido-pentaborane(9)" EXACT IUPAC_NAME [IUPAC:] synonym: "nonahydropentaborane" RELATED [ChemIDplus:] synonym: "pentaborane" RELATED [ChemIDplus:] synonym: "pentaborane(9)" EXACT [NIST Chemistry WebBook:] synonym: "pentaboron nonahydride" RELATED [ChemIDplus:] synonym: "B5H9" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]456([H])[H][B]147([H])[H][B]278([H])[H][B]358([H])[H]6" RELATED SMILES [ChEBI:] synonym: "InChI=1/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H" RELATED InChI [ChEBI:] xref: ChemIDplus:19624-22-7 "CAS Registry Number" xref: NIST Chemistry WebBook:19624-22-7 "CAS Registry Number" xref: Gmelin:26757 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:33592 name: tetraborane(10) synonym: "arachno-tetraborane(10)" EXACT IUPAC_NAME [IUPAC:] synonym: "decahydrotetraborane" RELATED [NIST Chemistry WebBook:] synonym: "tetraborane(10)" EXACT [NIST Chemistry WebBook:] synonym: "B4H10" RELATED FORMULA [ChEBI:] synonym: "[H][B]123([H])[H][B]145([H])[H][B]46([H])([H])[H][B]256([H])[H]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:18283-93-7 "CAS Registry Number" xref: Gmelin:49820 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:33600 name: triboryborane synonym: "2-boranyltriborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "2-boryltriborane(5)" RELATED [IUPAC:] synonym: "H2B-B(BH2)-BH2" RELATED [ChEBI:] synonym: "[B(BH2)3]" RELATED [ChEBI:] synonym: "B4H6" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])B(B([H])[H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H6/c1-4(2)3/h1-3H2" RELATED InChI [ChEBI:] xref: Gmelin:674279 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33602 name: triborane(5) synonym: "catena-triborane(5)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2B-BH-BH2" RELATED [IUPAC:] synonym: "triborane(5)" EXACT [IUPAC:] synonym: "B3H5" RELATED FORMULA [ChEBI:] synonym: "BBB" RELATED SMILES [ChEBI:] synonym: "InChI=1/B3H5/c1-3-2/h3H,1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:846828 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33603 name: triborene(3) synonym: "catena-triborene(3)" EXACT IUPAC_NAME [IUPAC:] synonym: "HB=B-BH2" RELATED [IUPAC:] synonym: "triborene(3)" EXACT [IUPAC:] synonym: "B3H3" RELATED FORMULA [ChEBI:] synonym: "BB=B" RELATED SMILES [ChEBI:] synonym: "InChI=1/B3H3/c1-3-2/h1H,2H2" RELATED InChI [ChEBI:] xref: Gmelin:1419922 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:33607 name: dihydridoboron(.) synonym: "BH2 radical" RELATED [NIST Chemistry WebBook:] synonym: "BH2(.)" RELATED [IUPAC:] synonym: "borane(2)" RELATED [NIST Chemistry WebBook:] synonym: "boron dihydride" RELATED [NIST Chemistry WebBook:] synonym: "dihydridoboron(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH2/h1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:14452-64-3 "CAS Registry Number" xref: Gmelin:41 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:38277 name: closo-dodecaborane(12) synonym: "closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]3%12%13([H])[B]45%14([H])[B]6%15%16([H])[B]78%17([H])[B]9%10%18([H])[B]%11%12%19([H])[B]%13%14%15([H])[B]%16%17%18%19[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H" RELATED InChI [ChEBI:] xref: Gmelin:486544 "Gmelin Registry Number" is_a: CHEBI:33734 is_a: CHEBI:33589 [Term] id: CHEBI:38288 name: diborane(4) synonym: "H2B-BH2" RELATED [IUPAC:] synonym: "diborane(4)" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4" RELATED FORMULA [ChEBI:] synonym: "[H]B([H])B([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4/c1-2/h1-2H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:18099-45-1 "CAS Registry Number" xref: Gmelin:24760 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:38274 name: hypodiboronic acid synonym: "(HO)BH-BH(OH)" RELATED [IUPAC:] synonym: "1,2-dihydroxydiborane" RELATED [ChEBI:] synonym: "diborane(4)-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodiboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4O2" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])B([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O2/c3-1-2-4/h1-4H" RELATED InChI [ChEBI:] is_a: CHEBI:33145 relationship: has_parent_hydride CHEBI:38288 [Term] id: CHEBI:38289 name: hypodiboric acid synonym: "(HO)2B-B(OH)2" RELATED [IUPAC:] synonym: "diborane(4)tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxydiborane" RELATED [ChEBI:] synonym: "B2H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]OB(O[H])B(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O4/c3-1(4)2(5)6/h3-6H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13675-18-8 "CAS Registry Number" xref: Gmelin:164297 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:38288 is_a: CHEBI:33145 [Term] id: CHEBI:38292 name: nido-undecaborane(11) synonym: "nido-undecaborane(11)" EXACT [ChEBI:] synonym: "B11H11" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]1%10([H])[B]2%11%12([H])[B]34%13([H])[B]56%14([H])[B]78%15([H])[B]9%10%11([H])[B]%12%13%14%15[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H" RELATED InChI [ChEBI:] xref: Gmelin:1582558 "Gmelin Registry Number" is_a: CHEBI:33589 is_a: CHEBI:33734 [Term] id: CHEBI:38983 name: hydridoboron synonym: "borane(1)" RELATED [NIST Chemistry WebBook:] synonym: "hydridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:13766-26-2 "CAS Registry Number" xref: Gmelin:33 "Gmelin Registry Number" is_a: CHEBI:33589 [Term] id: CHEBI:38985 name: hydridoboron(2.) synonym: "BH(.)" RELATED [IUPAC:] synonym: "boranediyl" RELATED [IUPAC:] synonym: "boranylidene" RELATED [IUPAC:] synonym: "borylene" RELATED [IUPAC:] synonym: "hydridoboron(2.)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] is_a: CHEBI:38983 is_a: CHEBI:38981 [Term] id: CHEBI:38984 name: hydridoboron(2.) (singlet) synonym: "boranediyl (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (singlet)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH/h1H" RELATED InChI [ChEBI:] xref: Gmelin:461289 "Gmelin Registry Number" is_a: CHEBI:38985 [Term] id: CHEBI:38986 name: hydridoboron(2.) (triplet) synonym: "boranediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:38985 [Term] id: CHEBI:30158 name: tetrahydridoboron(1+) synonym: "BH4(+)" RELATED [IUPAC:] synonym: "[BH4](+)" RELATED [ChEBI:] synonym: "boranium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "[H][B+]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH4/h1H4/q+1" RELATED InChI [ChEBI:] xref: Gmelin:81552 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:30157 name: tetrahydridoborate(1-) synonym: "BH4-" RELATED [NIST Chemistry WebBook:] synonym: "BH4(-)" RELATED [IUPAC:] synonym: "[BH4](-)" RELATED [ChEBI:] synonym: "boranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH4" RELATED FORMULA [ChEBI:] synonym: "[H][B-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH4/h1H4/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16971-29-2 "CAS Registry Number" xref: Gmelin:47 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:30159 name: boranuidyl group synonym: "-BH3(-)" RELATED [IUPAC:] synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30157 [Term] id: CHEBI:38899 name: tetrafluoroborate(1-) synonym: "BF4(-)" RELATED [IUPAC:] synonym: "[BF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoborate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroborate" RELATED [ChemIDplus:] synonym: "BF4" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/BF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14874-70-5 "CAS Registry Number" xref: NIST Chemistry WebBook:14874-70-5 "CAS Registry Number" xref: Gmelin:2033 "Gmelin Registry Number" xref: MolBase:850 "MolBase" relationship: is_part_of CHEBI:35095 relationship: has_parent_hydride CHEBI:30157 is_a: CHEBI:38901 relationship: is_conjugate_base_of CHEBI:38902 [Term] id: CHEBI:33605 name: dihydridoboron(1+) synonym: "BH2(+)" RELATED [IUPAC:] synonym: "[BH2](+)" RELATED [ChEBI:] synonym: "boranylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH2/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:40 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:33606 name: dihydridoborate(1-) synonym: "BH2 anion" RELATED [NIST Chemistry WebBook:] synonym: "BH2(-)" RELATED [IUPAC:] synonym: "[BH2](-)" RELATED [ChEBI:] synonym: "boranide" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH2" RELATED FORMULA [ChEBI:] synonym: "[H][B-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH2/h1H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:39 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:33734 name: polyboron hydrides synonym: "polyboron hydride" RELATED [ChEBI:] synonym: "polyboron hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33588 is_a: CHEBI:33735 [Term] id: CHEBI:33593 name: hexahydro-closo-hexaborate(2-) synonym: "closo-B6H6(2-)" RELATED [IUPAC:] synonym: "hexahydrido-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-closo-hexaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "B6H6" RELATED FORMULA [ChEBI:] synonym: "[H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:2142 "Gmelin Registry Number" is_a: CHEBI:33734 [Term] id: CHEBI:33594 name: dodecahydro-closo-dodecaborate(2-) synonym: "closo-B12H12(2-)" RELATED [IUPAC:] synonym: "dodecahydrido-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dodecahydro-closo-dodecaborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "B12H12" RELATED FORMULA [ChEBI:] synonym: "[H][B]1234[B]567([H])[B]189([H])[B]2%10%11([H])[B]3%12%13([H])[B]45%14([H])[B]6%15%16([H])[B]78%17([H])[B]%15%18%19([H])[B]%10%12([H])([B-]9%11%17%18[H])[B-]%13%14%16%19[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H/q-2" RELATED InChI [ChEBI:] xref: Gmelin:3407 "Gmelin Registry Number" is_a: CHEBI:33734 [Term] id: CHEBI:37759 name: hydridoborate(2-) synonym: "BH(2-)" RELATED [IUPAC:] synonym: "[BH](2-)" RELATED [ChEBI:] synonym: "boranediide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B--][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3/h1H3/q-2" RELATED InChI [ChEBI:] xref: Gmelin:2059822 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:38982 name: hydridoboron(2+) synonym: "BH(2+)" RELATED [IUPAC:] synonym: "boranebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoboron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BH" RELATED FORMULA [ChEBI:] synonym: "[B++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH/h1H/q+2" RELATED InChI [ChEBI:] xref: Gmelin:68355 "Gmelin Registry Number" is_a: CHEBI:33588 [Term] id: CHEBI:33587 name: germanium hydrides synonym: "germanium hydride" RELATED [ChEBI:] is_a: CHEBI:33584 is_a: CHEBI:33242 [Term] id: CHEBI:30443 name: germane synonym: "GeH4" RELATED [IUPAC:] synonym: "germane" EXACT IUPAC_NAME [IUPAC:] synonym: "germanium tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridogermanium" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH4" RELATED FORMULA [ChEBI:] synonym: "[H][Ge]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/GeH4/h1H4" RELATED InChI [ChEBI:] xref: Gmelin:587 "Gmelin Registry Number" xref: ChemIDplus:7782-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-65-2 "CAS Registry Number" xref: Gmelin:845011 "Gmelin Registry Number" xref: Gmelin:845012 "Gmelin Registry Number" xref: Gmelin:845013 "Gmelin Registry Number" xref: Gmelin:910814 "Gmelin Registry Number" is_a: CHEBI:33587 is_a: CHEBI:37176 [Term] id: CHEBI:30542 name: germyl group synonym: "-GeH3" RELATED [IUPAC:] synonym: "H3Ge-" RELATED [IUPAC:] synonym: "germyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30554 name: germanediyl group synonym: ">GeH2" RELATED [IUPAC:] synonym: "H2Ge<" RELATED [IUPAC:] synonym: "germanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30553 name: germylidene group synonym: "=GeH2" RELATED [IUPAC:] synonym: "H2Ge=" RELATED [IUPAC:] synonym: "germylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30548 name: germanediylidene group synonym: "=Ge=" RELATED [IUPAC:] synonym: "germanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30547 name: germanetetrayl group synonym: ">Ge<" RELATED [IUPAC:] synonym: "germanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30544 name: germanetriyl group synonym: "-GeH<" RELATED [IUPAC:] synonym: ">GeH-" RELATED [IUPAC:] synonym: "germanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30546 name: germylidyne group synonym: "#GeH" RELATED [IUPAC:] synonym: "germylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30545 name: germanylylidene group synonym: "=GeH-" RELATED [IUPAC:] synonym: "germanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30443 [Term] id: CHEBI:30551 name: germylium synonym: "GeH3+" RELATED [NIST Chemistry WebBook:] synonym: "GeH3(+)" RELATED [IUPAC:] synonym: "[GeH3](+)" RELATED [ChEBI:] synonym: "germylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridogermanium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/GeH3/h1H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:24877 "Gmelin Registry Number" xref: NIST Chemistry WebBook:33272-98-9 "CAS Registry Number" is_a: CHEBI:33587 [Term] id: CHEBI:30552 name: germanide synonym: "GeH3(-)" RELATED [IUPAC:] synonym: "[GeH3](-)" RELATED [MolBase:] synonym: "germanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridogermanate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "GeH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ge-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/GeH3/h1H3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:305156 "Gmelin Registry Number" xref: MolBase:907 "MolBase" is_a: CHEBI:33587 [Term] id: CHEBI:33329 name: silicon hydrides synonym: "silicon hydride" RELATED [ChEBI:] is_a: CHEBI:26677 is_a: CHEBI:33242 [Term] id: CHEBI:30561 name: silanide synonym: "SiH3 anion" RELATED [NIST Chemistry WebBook:] synonym: "SiH3(-)" RELATED [IUPAC:] synonym: "[SiH3](-)" RELATED [ChEBI:] synonym: "silanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Si/h1H3/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15807-96-2 "CAS Registry Number" xref: Gmelin:266 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30562 name: silylium synonym: "SiH3+" RELATED [NIST Chemistry WebBook:] synonym: "SiH3(+)" RELATED [IUPAC:] synonym: "[SiH3](+)" RELATED [ChEBI:] synonym: "silylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Si/h1H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:267 "Gmelin Registry Number" xref: NIST Chemistry WebBook:41753-67-7 "CAS Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30578 name: hydridosilicate(1-) synonym: "SiH(-)" RELATED [IUPAC:] synonym: "Silylidyne anion" RELATED [NIST Chemistry WebBook:] synonym: "[SiH](-)" RELATED [ChEBI:] synonym: "hydridosilicate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "silanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HSi/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:255 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30580 name: hydridosilicon synonym: "SiH" RELATED [ChEBI:] synonym: "hydridosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon(I) hydride" RELATED [IUPAC:] synonym: "silylidyne" RELATED [NIST Chemistry WebBook:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H15Si/h1H15" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13774-94-2 "CAS Registry Number" xref: Gmelin:254 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30579 name: hydridosilicon(1+) synonym: "SiH(+)" RELATED [IUPAC:] synonym: "Silylidyne cation" RELATED [NIST Chemistry WebBook:] synonym: "[SiH](+)" RELATED [ChEBI:] synonym: "hydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "silanyliumdiyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] synonym: "[Si+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HSi/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:256 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31241-66-4 "CAS Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30596 name: disilanide synonym: "Si2H5 anion" RELATED [NIST Chemistry WebBook:] synonym: "Si2H5(-)" RELATED [IUPAC:] synonym: "[Si2H5](-)" RELATED [ChEBI:] synonym: "disilanide" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si-]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q-1" RELATED InChI [ChEBI:] xref: Gmelin:81586 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30593 name: disilanyl synonym: "(Si2H5)(.)" RELATED [ChEBI:] synonym: "Si2H5(.)" RELATED [IUPAC:] synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydridodisilicon(Si--Si)(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3" RELATED InChI [ChEBI:] xref: Gmelin:365 "Gmelin Registry Number" xref: NIST Chemistry WebBook:73151-72-1 "CAS Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:30595 name: disilanylium synonym: "Si2H5(+)" RELATED [IUPAC:] synonym: "[Si2H5](+)" RELATED [ChEBI:] synonym: "disilanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si+]([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q+1" RELATED InChI [ChEBI:] xref: Gmelin:404321 "Gmelin Registry Number" is_a: CHEBI:33329 [Term] id: CHEBI:37172 name: silanes def: "Saturated silicon hydrides, analogues of the alkanes; i.e. compounds of the general formula SinH2n+2." [] synonym: "silanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33329 [Term] id: CHEBI:29389 name: silane synonym: "SiH4" RELATED [IUPAC:] synonym: "[SiH4]" RELATED [MolBase:] synonym: "monosilane" RELATED [NIST Chemistry WebBook:] synonym: "silane" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4Si/h1H4" RELATED InChI [ChEBI:] xref: MolBase:1651 "MolBase" xref: Gmelin:273 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7803-62-5 "CAS Registry Number" is_a: CHEBI:37172 is_a: CHEBI:37176 [Term] id: CHEBI:30574 name: silanylylidene group synonym: "=SiH-" RELATED [IUPAC:] synonym: "silanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30587 name: silanediyl group synonym: ">SiH2" RELATED [IUPAC:] synonym: "silanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30581 name: silanediylidene group synonym: "=Si=" RELATED [IUPAC:] synonym: "silanediylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30576 name: silanetriyl group synonym: ">SiH-" RELATED [IUPAC:] synonym: "silanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30583 name: silanetetrayl group synonym: ">Si<" RELATED [IUPAC:] synonym: "silanetetrayl" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30569 name: silylidene group synonym: "=SiH2" RELATED [IUPAC:] synonym: "silylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Si" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30572 name: silylidyne group synonym: "#SiH" RELATED [IUPAC:] synonym: "silylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "HSi" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29389 [Term] id: CHEBI:30597 name: disilane synonym: "Si2H6" RELATED [IUPAC:] synonym: "disilane" EXACT IUPAC_NAME [IUPAC:] synonym: "H6Si2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6Si2/c1-2/h1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1590-87-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1590-87-0 "CAS Registry Number" xref: Gmelin:368 "Gmelin Registry Number" is_a: CHEBI:37172 [Term] id: CHEBI:30594 name: disilanyl group synonym: "-Si2H5" RELATED [IUPAC:] synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H5Si2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30597 [Term] id: CHEBI:37174 name: disilanol synonym: "disilanol" EXACT IUPAC_NAME [IUPAC:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])[Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6OSi2/c1-3-2/h1H,3H2,2H3" RELATED InChI [ChEBI:] xref: Gmelin:1009 "Gmelin Registry Number" xref: NIST Chemistry WebBook:87963-93-7 "CAS Registry Number" is_a: CHEBI:37171 relationship: has_parent_hydride CHEBI:30597 [Term] id: CHEBI:36906 name: noble gas hydrides synonym: "noble gas hydride" RELATED [ChEBI:] is_a: CHEBI:33242 is_a: CHEBI:33583 [Term] id: CHEBI:33691 name: helium hydrides is_a: CHEBI:33679 is_a: CHEBI:36906 [Term] id: CHEBI:33690 name: hydridohelium(2+) synonym: "HeH(2+)" RELATED [IUPAC:] synonym: "[HeH](2+)" RELATED [ChEBI:] synonym: "hydridohelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HHe/h1H/q+2" RELATED InChI [ChEBI:] xref: Gmelin:141161 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:33688 name: hydridohelium(1+) synonym: "HeH(+)" RELATED [IUPAC:] synonym: "hydridohelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HHe/h1H/q+1" RELATED InChI [ChEBI:] xref: Gmelin:2 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:33689 name: hydridohelium synonym: "helium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridohelium" EXACT IUPAC_NAME [IUPAC:] synonym: "HHe" RELATED FORMULA [ChEBI:] synonym: "[He][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HHe/h1H" RELATED InChI [ChEBI:] xref: Gmelin:1 "Gmelin Registry Number" is_a: CHEBI:33691 [Term] id: CHEBI:37761 name: metal hydrides is_a: CHEBI:33242 [Term] id: CHEBI:33622 name: aluminium hydrides synonym: "aluminum hydrides" RELATED [ChEBI:] synonym: "hydrides of aluminium" RELATED [ChEBI:] is_a: CHEBI:33620 is_a: CHEBI:37761 [Term] id: CHEBI:30136 name: alumane synonym: "AlH3" RELATED [IUPAC:] synonym: "[AlH3]" RELATED [IUPAC:] synonym: "alane" RELATED [ChemIDplus:] synonym: "alumane" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "aluminum trihydride" RELATED [ChemIDplus:] synonym: "trihydridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH3" RELATED FORMULA [ChEBI:] synonym: "[H][Al]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3H" RELATED InChI [ChEBI:] xref: Gmelin:245 "Gmelin Registry Number" xref: ChemIDplus:7784-21-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-21-6 "CAS Registry Number" is_a: CHEBI:33622 is_a: CHEBI:37176 [Term] id: CHEBI:30135 name: alumanyl group synonym: "-AlH2" RELATED [IUPAC:] synonym: "alumanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30136 [Term] id: CHEBI:30133 name: hydridoaluminium synonym: "lambda(1)-alumane" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH" RELATED [NIST Chemistry WebBook:] synonym: "[AlH]" RELATED [IUPAC:] synonym: "aluminium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:] synonym: "hydridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "HAl" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[Al][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13967-22-1 "CAS Registry Number" is_a: CHEBI:33622 [Term] id: CHEBI:30134 name: hydridoaluminium(1+) synonym: "AlH(+)" RELATED [IUPAC:] synonym: "HAl+" RELATED [NIST Chemistry WebBook:] synonym: "[AlH](+)" RELATED [ChEBI:] synonym: "hydridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH" RELATED FORMULA [ChEBI:] synonym: "[Al+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.H/q+1;" RELATED InChI [ChEBI:] is_a: CHEBI:33622 [Term] id: CHEBI:30139 name: tetrahydroaluminate(1-) synonym: "AlH4-" RELATED [NIST Chemistry WebBook:] synonym: "AlH4(-)" RELATED [IUPAC:] synonym: "[AlH4](-)" RELATED [ChEBI:] synonym: "alumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlH4" RELATED FORMULA [ChEBI:] synonym: "[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.4H/q-1;;;;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19469-81-9 "CAS Registry Number" xref: Gmelin:247 "Gmelin Registry Number" is_a: CHEBI:33622 [Term] id: CHEBI:37183 name: tin hydrides synonym: "hydrides of tin" RELATED [ChEBI:] is_a: CHEBI:27008 is_a: CHEBI:37761 [Term] id: CHEBI:37182 name: dihydridotin synonym: "lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "SnH2" RELATED [IUPAC:] synonym: "[SnH2]" RELATED [IUPAC:] synonym: "dihydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "tin dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn.2H" RELATED InChI [ChEBI:] xref: Gmelin:49031 "Gmelin Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37183 [Term] id: CHEBI:30419 name: stannane synonym: "SnH4" RELATED [IUPAC:] synonym: "[SnH4]" RELATED [IUPAC:] synonym: "stannane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridotin" EXACT IUPAC_NAME [IUPAC:] synonym: "tin tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn.4H" RELATED InChI [ChEBI:] xref: ChemIDplus:2406-52-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2406-52-2 "CAS Registry Number" xref: Gmelin:783 "Gmelin Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37183 [Term] id: CHEBI:30570 name: stannylidene group synonym: "=SnH2" RELATED [IUPAC:] synonym: "stannylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Sn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 [Term] id: CHEBI:30540 name: stannyl group synonym: "-SnH3" RELATED [IUPAC:] synonym: "stannyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 [Term] id: CHEBI:30571 name: stannylidyne group synonym: "#SnH" RELATED [IUPAC:] synonym: "stannylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 [Term] id: CHEBI:30575 name: stannanetriyl group synonym: ">SnH-" RELATED [IUPAC:] synonym: "stannanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSn" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30419 [Term] id: CHEBI:30536 name: stannanide synonym: "SnH3(-)" RELATED [IUPAC:] synonym: "[SnH3](-)" RELATED [ChEBI:] synonym: "stannanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn.3H/q-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:184290 "Gmelin Registry Number" is_a: CHEBI:37183 [Term] id: CHEBI:30535 name: stannylium synonym: "SnH3(+)" RELATED [IUPAC:] synonym: "[SnH3](+)" RELATED [ChEBI:] synonym: "stannylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridotin(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Sn" RELATED FORMULA [ChEBI:] synonym: "[H][Sn+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn.3H/q+1;;;" RELATED InChI [ChEBI:] xref: Gmelin:184291 "Gmelin Registry Number" is_a: CHEBI:37183 [Term] id: CHEBI:37184 name: lead hydrides synonym: "hydrides of lead" RELATED [ChEBI:] is_a: CHEBI:37185 is_a: CHEBI:37761 [Term] id: CHEBI:30181 name: plumbane synonym: "Bleiwasserstoff" RELATED [ChEBI:] synonym: "PbH4" RELATED [IUPAC:] synonym: "Plumban" RELATED [ChEBI:] synonym: "lead tetrahydride" EXACT IUPAC_NAME [IUPAC:] synonym: "plumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC:] synonym: "H4Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb.4H" RELATED InChI [ChEBI:] xref: Gmelin:1078 "Gmelin Registry Number" xref: NIST Chemistry WebBook:15875-18-0 "CAS Registry Number" is_a: CHEBI:37176 is_a: CHEBI:37184 [Term] id: CHEBI:30568 name: plumbylidene group synonym: "=PbH2" RELATED [IUPAC:] synonym: "plumbylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Pb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 [Term] id: CHEBI:30577 name: plumbanetriyl group synonym: ">PbH-" RELATED [IUPAC:] synonym: "plumbanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HPb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 [Term] id: CHEBI:30543 name: plumbyl group synonym: "-PbH3" RELATED [IUPAC:] synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 [Term] id: CHEBI:30573 name: plumbylidyne group synonym: "#PbH" RELATED [IUPAC:] synonym: "plumbylidyne" RELATED [ChEBI:] synonym: "HPb" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30181 [Term] id: CHEBI:37186 name: lead tetrafluoride synonym: "PbF4" RELATED [IUPAC:] synonym: "[PbF4]" RELATED [MolBase:] synonym: "lead fluoride" RELATED [NIST Chemistry WebBook:] synonym: "lead tetrafluoride" EXACT [ChemIDplus:] synonym: "lead(IV) fluoride" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoridolead" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroplumbane" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Pb/h4*1H;/q;;;;+4/p-4/f4F.Pb/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1361 "MolBase" xref: Gmelin:2498 "Gmelin Registry Number" xref: ChemIDplus:7783-59-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-59-7 "CAS Registry Number" is_a: CHEBI:37185 relationship: has_parent_hydride CHEBI:30181 [Term] id: CHEBI:30564 name: plumbanide synonym: "PbH3(-)" RELATED [IUPAC:] synonym: "[PbH3](-)" RELATED [IUPAC:] synonym: "plumbanide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoplumbate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb-]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb.3H/q-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:504863 "Gmelin Registry Number" is_a: CHEBI:37184 [Term] id: CHEBI:30565 name: plumbylium synonym: "PbH3(+)" RELATED [IUPAC:] synonym: "[PbH3(+)]" RELATED [ChEBI:] synonym: "plumbylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridolead(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Pb" RELATED FORMULA [ChEBI:] synonym: "[H][Pb+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb.3H/q+1;;;" RELATED InChI [ChEBI:] xref: Gmelin:1485461 "Gmelin Registry Number" is_a: CHEBI:37184 [Term] id: CHEBI:37760 name: alkali metal hydrides is_a: CHEBI:33296 is_a: CHEBI:37761 [Term] id: CHEBI:32589 name: potassium hydride synonym: "KH" RELATED [IUPAC:] synonym: "Kaliumhydrid" RELATED [ChEBI:] synonym: "[KH]" RELATED [MolBase:] synonym: "potassium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HK" RELATED FORMULA [ChEBI:] synonym: "[K][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.H" RELATED InChI [ChEBI:] xref: MolBase:1663 "MolBase" xref: ChemIDplus:7693-26-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7693-26-7 "CAS Registry Number" is_a: CHEBI:37760 [Term] id: CHEBI:50088 name: lithium hydrides is_a: CHEBI:37760 [Term] id: CHEBI:30146 name: lithium hydride synonym: "LiH" RELATED [IUPAC:] synonym: "[LiH]" RELATED [IUPAC:] synonym: "hydridolithium" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrure de lithium" RELATED [NIST Chemistry WebBook:] synonym: "lithium hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7580-67-8 "CAS Registry Number" is_a: CHEBI:50088 [Term] id: CHEBI:30148 name: hydridolithate(1-) synonym: "LiH(-)" RELATED [IUPAC:] synonym: "Lithium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "[LiH](-)" RELATED [ChEBI:] synonym: "hydridolithate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H/q-1;" RELATED InChI [ChEBI:] is_a: CHEBI:50088 [Term] id: CHEBI:30147 name: hydridolithium(1+) synonym: "LiH(+)" RELATED [IUPAC:] synonym: "[LiH](+)" RELATED [ChEBI:] synonym: "hydridolithium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HLi" RELATED FORMULA [ChEBI:] synonym: "[Li][H+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H/q+1;" RELATED InChI [ChEBI:] is_a: CHEBI:50088 [Term] id: CHEBI:37762 name: alkaline earth hydrides is_a: CHEBI:37761 [Term] id: CHEBI:33790 name: beryllium hydrides is_a: CHEBI:33782 is_a: CHEBI:37762 [Term] id: CHEBI:33789 name: tetrahydridoberyllate(2-) synonym: "tetrahydridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH4" RELATED FORMULA [ChEBI:] synonym: "[H][Be--]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.4H/q-2;;;;" RELATED InChI [ChEBI:] xref: Gmelin:29 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30504 name: hydridoberyllium synonym: "BeH" RELATED [IUPAC:] synonym: "[BeH]" RELATED [IUPAC:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "beryllium monohydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridoberyllium" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.2H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13597-97-2 "CAS Registry Number" xref: Gmelin:141164 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30505 name: hydridoberyllium(1+) synonym: "BeH(+)" RELATED [IUPAC:] synonym: "Beryllium hydride cation" RELATED [NIST Chemistry WebBook:] synonym: "[BeH](+)" RELATED [ChEBI:] synonym: "hydridoberyllium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.H/q+1;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:19511-83-2 "CAS Registry Number" xref: Gmelin:277460 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:30506 name: hydridoberyllate(1-) synonym: "BeH(-)" RELATED [IUPAC:] synonym: "Beryllium hydride anion" RELATED [NIST Chemistry WebBook:] synonym: "[BeH](-)" RELATED [ChEBI:] synonym: "hydridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH" RELATED FORMULA [ChEBI:] synonym: "[Be-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.H/q-1;" RELATED InChI [ChEBI:] xref: Gmelin:404298 "Gmelin Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:33787 name: beryllium dihydride synonym: "BeH2" RELATED [IUPAC:] synonym: "[BeH2]" RELATED [ChEBI:] synonym: "beryllium dihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:] synonym: "BeH2" RELATED FORMULA [ChEBI:] synonym: "[H][Be][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.2H" RELATED InChI [ChEBI:] xref: Gmelin:28 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7787-52-2 "CAS Registry Number" is_a: CHEBI:33790 [Term] id: CHEBI:33259 name: homoatomic molecular entities def: "A homoatomic molecular entity is a molecular entity consisting of one or more atoms of the same element." [] synonym: "homoatomic entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:33260 name: elemental hydrogen is_a: CHEBI:33259 is_a: CHEBI:33608 [Term] id: CHEBI:18276 name: dihydrogen alt_id: CHEBI:25363 alt_id: CHEBI:13350 alt_id: CHEBI:5785 synonym: "H2" RELATED [IUPAC:] synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen" EXACT [ChEBI:] synonym: "molecular hydrogen" RELATED [ChEBI:] synonym: "H2" RELATED [IntEnz:] synonym: "H2" RELATED [KEGG COMPOUND:] synonym: "Hydrogen" RELATED [KEGG COMPOUND:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[H][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1333-74-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" xref: Gmelin:3 "Gmelin Registry Number" xref: MolBase:748 "MolBase" xref: KEGG COMPOUND:1333-74-0 "CAS Registry Number" xref: KEGG COMPOUND:C00282 "KEGG COMPOUND" is_a: CHEBI:33260 is_a: CHEBI:25362 [Term] id: CHEBI:29299 name: diprotium synonym: "(1)H2" RELATED [IUPAC:] synonym: "diprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2" RELATED FORMULA [ChEBI:] synonym: "[1H][1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+0H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:29294 name: dideuterium synonym: "(2)H2" RELATED [IUPAC:] synonym: "D2" RELATED [IUPAC:] synonym: "Deuterium" RELATED [NIST Chemistry WebBook:] synonym: "dideuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "D2" RELATED FORMULA [ChEBI:] synonym: "[2H][2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+1D" RELATED InChI [ChEBI:] xref: Gmelin:18 "Gmelin Registry Number" xref: Gmelin:259248 "Gmelin Registry Number" xref: ChemIDplus:7782-39-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-39-0 "CAS Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:29298 name: ditritium synonym: "(3)H2" RELATED [IUPAC:] synonym: "T2" RELATED [IUPAC:] synonym: "Tritium" RELATED [ChemIDplus:] synonym: "ditritium" EXACT IUPAC_NAME [IUPAC:] synonym: "T2" RELATED FORMULA [ChEBI:] synonym: "[3H][3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+2T" RELATED InChI [ChEBI:] xref: ChemIDplus:10028-17-8 "CAS Registry Number" xref: NIST Chemistry WebBook:10028-17-8 "CAS Registry Number" xref: Gmelin:16 "Gmelin Registry Number" is_a: CHEBI:18276 [Term] id: CHEBI:33251 name: monoatomic hydrogen synonym: "atomic hydrogen" RELATED [ChEBI:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33260 [Term] id: CHEBI:29235 name: hydrogen(.) synonym: "H(.)" RELATED [IUPAC:] synonym: "hydrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H" RELATED InChI [ChEBI:] is_a: CHEBI:33251 [Term] id: CHEBI:29305 name: protium(.) synonym: "(1)H(.)" RELATED [IUPAC:] synonym: "hydrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "monoprotium" EXACT IUPAC_NAME [IUPAC:] synonym: "p(+)e(-)" RELATED [IUPAC:] synonym: "protium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/i1+0" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12385-13-6 "CAS Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29303 name: deuterium(.) synonym: "(2)H(.)" RELATED [IUPAC:] synonym: "D(.)" RELATED [IUPAC:] synonym: "atomic deuterium" RELATED [ChemIDplus:] synonym: "d(+)e(-)" RELATED [IUPAC:] synonym: "deuterium atom" RELATED [NIST Chemistry WebBook:] synonym: "deuterium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monodeuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:16873-17-9 "CAS Registry Number" xref: NIST Chemistry WebBook:16873-17-9 "CAS Registry Number" xref: Gmelin:17567 "Gmelin Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29304 name: tritium(.) synonym: "(3)H(.)" RELATED [IUPAC:] synonym: "T(.)" RELATED [IUPAC:] synonym: "monotritium" EXACT IUPAC_NAME [IUPAC:] synonym: "t(+)e(-)" RELATED [IUPAC:] synonym: "tritium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/i1+2" RELATED InChI [ChEBI:] xref: Gmelin:17568 "Gmelin Registry Number" is_a: CHEBI:29235 [Term] id: CHEBI:29239 name: hydride def: "The general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes)." [] synonym: "H(-)" RELATED [IUPAC:] synonym: "hydride" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen anion" RELATED [NIST Chemistry WebBook:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/q-1" RELATED InChI [ChEBI:] xref: ChemIDplus:12184-88-2 "CAS Registry Number" xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" xref: Gmelin:14911 "Gmelin Registry Number" is_a: CHEBI:33251 [Term] id: CHEBI:29301 name: deuteride synonym: "(2)H(-)" RELATED [IUPAC:] synonym: "D(-)" RELATED [IUPAC:] synonym: "Deuterium anion" RELATED [NIST Chemistry WebBook:] synonym: "d(+)(e(-))2" RELATED [IUPAC:] synonym: "deuteride" EXACT IUPAC_NAME [IUPAC:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/q-1/i1+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14452-69-8 "CAS Registry Number" is_a: CHEBI:29239 [Term] id: CHEBI:29302 name: tritide synonym: "(3)H(-)" RELATED [IUPAC:] synonym: "T(-)" RELATED [IUPAC:] synonym: "t(+)(e(-))2" RELATED [IUPAC:] synonym: "tritide" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/q-1/i1+2" RELATED InChI [ChEBI:] is_a: CHEBI:29239 [Term] id: CHEBI:29300 name: protide synonym: "(1)H(-)" RELATED [IUPAC:] synonym: "p(+)(e(-))2" RELATED [IUPAC:] synonym: "protide" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H/q-1/i1+0" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number" is_a: CHEBI:29239 [Term] id: CHEBI:48237 name: hydrido group synonym: "-H" RELATED [IUPAC:] synonym: "H-" RELATED [IUPAC:] synonym: "hydrido" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29239 [Term] id: CHEBI:48238 name: mu-hydrido group synonym: "-H-" RELATED [IUPAC:] synonym: "mu-hydrido" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29239 [Term] id: CHEBI:30479 name: trihydrogen(1+) synonym: "H3+" RELATED [NIST Chemistry WebBook:] synonym: "H3(+)" RELATED [IUPAC:] synonym: "[H3](+)" RELATED [ChEBI:] synonym: "trihydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3" RELATED FORMULA [ChEBI:] synonym: "[H][H+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:249 "Gmelin Registry Number" xref: NIST Chemistry WebBook:28132-48-1 "CAS Registry Number" is_a: CHEBI:33260 [Term] id: CHEBI:33238 name: monoatomic entities def: "A monoatomic entity is a molecular entity consisting of a single atom." [] synonym: "atomic entity" RELATED [ChEBI:] synonym: "monoatomic entity" RELATED [ChEBI:] is_a: CHEBI:33259 [Term] id: CHEBI:33268 name: monoatomic nitrogen synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 is_a: CHEBI:33238 [Term] id: CHEBI:29240 name: nitride(3-) synonym: "N(3-)" RELATED [IUPAC:] synonym: "azanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "nitride" RELATED [IUPAC:] synonym: "nitride(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N/q-3" RELATED InChI [ChEBI:] xref: Gmelin:16413 "Gmelin Registry Number" is_a: CHEBI:33268 [Term] id: CHEBI:29351 name: nitrogen(.) synonym: "N(.)" RELATED [IUPAC:] synonym: "atomic nitrogen" RELATED [ChemIDplus:] synonym: "mononitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrogen atom" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen radical" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] synonym: "[N]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N" RELATED InChI [ChEBI:] xref: ChemIDplus:17778-88-0 "CAS Registry Number" xref: NIST Chemistry WebBook:17778-88-0 "CAS Registry Number" is_a: CHEBI:33268 [Term] id: CHEBI:33264 name: monoatomic oxygen synonym: "atomic oxygen" RELATED [ChEBI:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:33262 is_a: CHEBI:33238 [Term] id: CHEBI:29194 name: monooxygen synonym: "O(2.)" RELATED [IUPAC:] synonym: "atomic oxygen" RELATED [NIST Chemistry WebBook:] synonym: "monooxygen" EXACT [IUPAC:] synonym: "monooxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen atom" RELATED [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:17778-80-2 "CAS Registry Number" is_a: CHEBI:33264 [Term] id: CHEBI:29356 name: oxide(2-) synonym: "O(2-)" RELATED [IUPAC:] synonym: "oxide" RELATED [IUPAC:] synonym: "oxide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33264 [Term] id: CHEBI:33315 name: monoatomic helium synonym: "elemental helium" RELATED [ChEBI:] synonym: "He" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33680 [Term] id: CHEBI:33681 name: helium(0) synonym: "He" RELATED [IUPAC:] synonym: "[He]" RELATED [MolBase:] synonym: "atomic helium" RELATED [ChemIDplus:] synonym: "helium" RELATED [IUPAC:] synonym: "helium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-59-7 "CAS Registry Number" xref: MolBase:922 "MolBase" is_a: CHEBI:33315 [Term] id: CHEBI:33411 name: monoatomic sulfur synonym: "atomic sulfur" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 is_a: CHEBI:33238 [Term] id: CHEBI:15138 name: sulfide(2-) synonym: "S(2-)" RELATED [IUPAC:] synonym: "Sulfide" RELATED [ChemIDplus:] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfide" RELATED [IntEnz:] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphide" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:18496-25-8 "CAS Registry Number" xref: UM-BBD:c0569 "UM-BBD compID" is_a: CHEBI:33411 relationship: is_conjugate_base_of CHEBI:29919 [Term] id: CHEBI:33433 name: monoatomic halogen synonym: "monoatomic halogens" RELATED [ChEBI:] is_a: CHEBI:33238 [Term] id: CHEBI:33432 name: monoatomic chlorine synonym: "atomic chlorine" RELATED [ChEBI:] synonym: "Cl" RELATED FORMULA [ChEBI:] is_a: CHEBI:33433 is_a: CHEBI:33431 [Term] id: CHEBI:29311 name: chlorine(.) synonym: "Cl(.)" RELATED [IUPAC:] synonym: "chlorine radical" RELATED [NIST Chemistry WebBook:] synonym: "chlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22537-15-1 "CAS Registry Number" is_a: CHEBI:33432 [Term] id: CHEBI:33466 name: monoatomic phosphorus synonym: "atomic phosphorus" RELATED [ChEBI:] synonym: "P" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 is_a: CHEBI:33238 [Term] id: CHEBI:30207 name: phosphorus(.) synonym: "P(.)" RELATED [IUPAC:] synonym: "monophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus atom" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7723-14-0 "CAS Registry Number" is_a: CHEBI:33466 [Term] id: CHEBI:33468 name: phosphide(3-) synonym: "P(-)" RELATED [IUPAC:] synonym: "phosphanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphide" RELATED [ChemIDplus:] synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/q-3" RELATED InChI [ChEBI:] xref: Gmelin:16414 "Gmelin Registry Number" xref: ChemIDplus:22569-71-7 "CAS Registry Number" is_a: CHEBI:33466 [Term] id: CHEBI:33610 name: monoatomic boron synonym: "B" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33609 [Term] id: CHEBI:30167 name: boride(3-) synonym: "B(3-)" RELATED [IUPAC:] synonym: "boride" RELATED [IUPAC:] synonym: "boride(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B/q-3" RELATED InChI [ChEBI:] is_a: CHEBI:33610 [Term] id: CHEBI:33627 name: monoatomic aluminium synonym: "atomic aluminium" RELATED [ChEBI:] synonym: "atomic aluminum" RELATED [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:33628 [Term] id: CHEBI:33785 name: monoatomic beryllium synonym: "atomic beryllium" RELATED [ChEBI:] synonym: "Be" RELATED FORMULA [ChEBI:] is_a: CHEBI:33784 is_a: CHEBI:33238 [Term] id: CHEBI:39133 name: beryllium ions is_a: CHEBI:33785 [Term] id: CHEBI:49987 name: monoatomic krypton synonym: "Kr" RELATED FORMULA [ChEBI:] is_a: CHEBI:49986 is_a: CHEBI:33238 [Term] id: CHEBI:49695 name: krypton(0) synonym: "KRYPTON" RELATED [MSDchem:] synonym: "[Kr]" RELATED [MolBase:] synonym: "krypton(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Kr" RELATED InChI [ChEBI:] xref: MolBase:925 "MolBase" xref: MSDchem:KR "MSDchem" is_a: CHEBI:49987 [Term] id: CHEBI:49985 name: monoatomic xenon synonym: "Xe" RELATED FORMULA [ChEBI:] is_a: CHEBI:49984 is_a: CHEBI:33238 [Term] id: CHEBI:49956 name: xenon(0) synonym: "XENON" RELATED [MSDchem:] synonym: "[Xe]" RELATED [MolBase:] synonym: "xenon atom" RELATED [NIST Chemistry WebBook:] synonym: "xenon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Xe" RELATED FORMULA [ChEBI:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" xref: MolBase:926 "MolBase" xref: MSDchem:XE "MSDchem" is_a: CHEBI:49985 [Term] id: CHEBI:49990 name: monoatomic argon synonym: "Ar" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:49991 [Term] id: CHEBI:49474 name: argon(0) synonym: "ARGON" RELATED [MSDchem:] synonym: "[Ar]" RELATED [MolBase:] synonym: "argon" RELATED [MSDchem:] synonym: "argon atom" RELATED [NIST Chemistry WebBook:] synonym: "argon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ar" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7440-37-1 "CAS Registry Number" xref: MolBase:924 "MolBase" xref: MSDchem:AR "MSDchem" is_a: CHEBI:49990 [Term] id: CHEBI:49994 name: monoatomic neon synonym: "Ne" RELATED FORMULA [ChEBI:] is_a: CHEBI:33238 is_a: CHEBI:49995 [Term] id: CHEBI:49993 name: neon(0) synonym: "[Ne]" RELATED [MolBase:] synonym: "neon(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7440-01-9 "CAS Registry Number" xref: MolBase:923 "MolBase" is_a: CHEBI:49994 [Term] id: CHEBI:49999 name: monoatomic radon is_a: CHEBI:33238 [Term] id: CHEBI:49997 name: radon(0) synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn" RELATED InChI [ChEBI:] is_a: CHEBI:49999 [Term] id: CHEBI:33262 name: elemental oxygen is_a: CHEBI:33259 is_a: CHEBI:25806 [Term] id: CHEBI:33263 name: diatomic oxygen synonym: "O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33262 [Term] id: CHEBI:15379 name: dioxygen alt_id: CHEBI:25366 alt_id: CHEBI:10745 alt_id: CHEBI:7860 alt_id: CHEBI:30491 alt_id: CHEBI:13416 alt_id: CHEBI:23833 alt_id: CHEBI:44742 synonym: "Disauerstoff" RELATED [ChEBI:] synonym: "O(2)" RELATED [UniProt:] synonym: "O2" RELATED [IUPAC:] synonym: "[OO]" RELATED [MolBase:] synonym: "dioxygene" RELATED [ChEBI:] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular oxygen" RELATED [ChEBI:] synonym: "O2" RELATED [KEGG COMPOUND:] synonym: "Oxygen" RELATED [KEGG COMPOUND:] synonym: "O2" RELATED [IntEnz:] synonym: "OXYGEN MOLECULE" RELATED [MSDchem:] synonym: "O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:485 "Gmelin Registry Number" xref: MolBase:750 "MolBase" xref: ChemIDplus:7782-44-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-44-7 "CAS Registry Number" xref: KEGG COMPOUND:7782-44-7 "CAS Registry Number" xref: KEGG COMPOUND:C00007 "KEGG COMPOUND" xref: MSDchem:OXY "MSDchem" is_a: CHEBI:33263 is_a: CHEBI:25362 [Term] id: CHEBI:26689 name: singlet dioxygen synonym: "(1)O2" RELATED [ChEBI:] synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "O=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:491 "Gmelin Registry Number" is_a: CHEBI:26523 is_a: CHEBI:15379 [Term] id: CHEBI:27140 name: triplet dioxygen synonym: "(O2)(2.)" RELATED [IUPAC:] synonym: "(O2)(..)" RELATED [ChEBI:] synonym: "O2(2.)" RELATED [IUPAC:] synonym: "dioxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxygen(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "triplet molecular oxygen" RELATED [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O][O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:492 "Gmelin Registry Number" is_a: CHEBI:15379 [Term] id: CHEBI:29371 name: dioxygen(2+) synonym: "O2(2+)" RELATED [IUPAC:] synonym: "[O2](2+)" RELATED [ChEBI:] synonym: "dioxidanebis(ylium)" RELATED [IUPAC:] synonym: "dioxygen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O+]#[O+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2/q+2" RELATED InChI [ChEBI:] xref: Gmelin:48980 "Gmelin Registry Number" is_a: CHEBI:33263 [Term] id: CHEBI:44785 name: peroxide alt_id: CHEBI:29370 alt_id: CHEBI:44782 synonym: "O2(2-)" RELATED [IUPAC:] synonym: "[O2](2-)" RELATED [ChEBI:] synonym: "dioxidanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxide" EXACT [IUPAC:] synonym: "PEROXIDE ION" RELATED [MSDchem:] synonym: "O2" RELATED FORMULA [ChEBI:] synonym: "[O-][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:486 "Gmelin Registry Number" xref: MSDchem:PER "MSDchem" is_a: CHEBI:33263 [Term] id: CHEBI:33265 name: triatomic oxygen is_a: CHEBI:33262 [Term] id: CHEBI:25812 name: ozone synonym: "O3" RELATED [ChEBI:] synonym: "O3" RELATED [IUPAC:] synonym: "Ozon" RELATED [ChEBI:] synonym: "Trisauerstoff" RELATED [ChEBI:] synonym: "[OO2]" RELATED [MolBase:] synonym: "ozone" EXACT [ChEBI:] synonym: "ozone" EXACT IUPAC_NAME [IUPAC:] synonym: "ozono" RELATED [ChEBI:] synonym: "trioxygene" RELATED [ChEBI:] synonym: "trioxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "O3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[O-][O+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O3/c1-3-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10028-15-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10028-15-6 "CAS Registry Number" xref: Gmelin:1101 "Gmelin Registry Number" xref: MolBase:931 "MolBase" is_a: CHEBI:26523 is_a: CHEBI:25362 is_a: CHEBI:33265 [Term] id: CHEBI:25362 name: homoatomic molecules def: "A homoatomic molecule is a molecule consisting of atoms of the same element." [] synonym: "homoatomic molecule" RELATED [ChEBI:] is_a: CHEBI:25367 is_a: CHEBI:33259 [Term] id: CHEBI:17997 name: dinitrogen alt_id: CHEBI:25365 alt_id: CHEBI:13388 alt_id: CHEBI:14660 alt_id: CHEBI:7593 alt_id: CHEBI:43128 synonym: "N(2)" RELATED [UniProt:] synonym: "N#N" RELATED [ChEBI:] synonym: "N2" RELATED [IUPAC:] synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular nitrogen" RELATED [ChEBI:] synonym: "N2" RELATED [IntEnz:] synonym: "nitrogen" RELATED [IntEnz:] synonym: "N2" RELATED [KEGG COMPOUND:] synonym: "Nitrogen" RELATED [KEGG COMPOUND:] synonym: "N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:150 "Gmelin Registry Number" xref: ChemIDplus:7727-37-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7727-37-9 "CAS Registry Number" xref: KEGG COMPOUND:7727-37-9 "CAS Registry Number" xref: KEGG COMPOUND:C00697 "KEGG COMPOUND" is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30102 is_a: CHEBI:25362 [Term] id: CHEBI:33403 name: elemental sulfur is_a: CHEBI:33259 is_a: CHEBI:26835 [Term] id: CHEBI:33412 name: diatomic sulfur synonym: "S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33403 [Term] id: CHEBI:29396 name: disulfide(2-) synonym: "S2(2-)" RELATED [IUPAC:] synonym: "[S2](2-)" RELATED [ChEBI:] synonym: "disulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "disulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "[S-][S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S2/c1-2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:754 "Gmelin Registry Number" is_a: CHEBI:33412 [Term] id: CHEBI:29387 name: disulfur synonym: "Dischwefel" RELATED [ChEBI:] synonym: "S2" RELATED [IUPAC:] synonym: "disulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "disulphur" RELATED [ChEBI:] synonym: "sulfur dimer" RELATED [NIST Chemistry WebBook:] synonym: "S2" RELATED FORMULA [ChEBI:] synonym: "S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/S2/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:23550-45-0 "CAS Registry Number" xref: Gmelin:753 "Gmelin Registry Number" is_a: CHEBI:33412 [Term] id: CHEBI:33413 name: triatomic sulfur is_a: CHEBI:33403 [Term] id: CHEBI:29388 name: trisulfur synonym: "S3" RELATED [IUPAC:] synonym: "trisulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/S3/c1-3-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12597-03-4 "CAS Registry Number" is_a: CHEBI:33413 [Term] id: CHEBI:29398 name: trisulfide(2-) synonym: "[S3](2-)" RELATED [IUPAC:] synonym: "[SSS](2-)" RELATED [IUPAC:] synonym: "trisulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "trisulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "[S-]S[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-2" RELATED InChI [ChEBI:] xref: Gmelin:184393 "Gmelin Registry Number" is_a: CHEBI:33413 [Term] id: CHEBI:29400 name: trisulfur(2+) synonym: "[S3](2+)" RELATED [IUPAC:] synonym: "trisulfur(2+)" EXACT [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] synonym: "S=[S+]#[S+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S3/c1-3-2/q+2" RELATED InChI [ChEBI:] xref: Gmelin:200409 "Gmelin Registry Number" is_a: CHEBI:33413 [Term] id: CHEBI:33414 name: tetraatomic sulfur is_a: CHEBI:33403 [Term] id: CHEBI:29401 name: tetrasulfur synonym: "S4" RELATED [IUPAC:] synonym: "tetrasulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S=S=S=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/S4/c1-3-4-2" RELATED InChI [ChEBI:] xref: Gmelin:25835 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:29403 name: tetrasulfide(2-) synonym: "[S4](2-)" RELATED [IUPAC:] synonym: "[SSSS](2-)" RELATED [IUPAC:] synonym: "tetrasulfanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasulfide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "[S-]SS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-2/fS4/h1-2h/q-2" RELATED InChI [ChEBI:] xref: Gmelin:25836 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:29402 name: tetrasulfur(2+) synonym: "S4(2+)" RELATED [IUPAC:] synonym: "[S4](2+)" RELATED [IUPAC:] synonym: "tetrasulfur(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S=[S+][S+]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/S4/c1-3-4-2/q+2" RELATED InChI [ChEBI:] xref: Gmelin:558418 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:33401 name: cyclotetrasulfur synonym: "tetrasulfur" RELATED [NIST Chemistry WebBook:] synonym: "tetrathietane" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] synonym: "S1SSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/S4/c1-2-4-3-1" RELATED InChI [ChEBI:] xref: ChemIDplus:19269-85-3 "CAS Registry Number" xref: Gmelin:25882 "Gmelin Registry Number" is_a: CHEBI:33414 [Term] id: CHEBI:29386 name: cyclopentasulfur synonym: "S5" RELATED [IUPAC:] synonym: "pentathiolane" EXACT IUPAC_NAME [IUPAC:] synonym: "S5" RELATED FORMULA [ChEBI:] synonym: "S1SSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/S5/c1-2-4-5-3-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12597-10-3 "CAS Registry Number" is_a: CHEBI:33403 [Term] id: CHEBI:29385 name: cyclooctasulfur synonym: "S8" RELATED [IUPAC:] synonym: "cyclooctasulfur" EXACT [ChemIDplus:] synonym: "octasulfur" RELATED [NIST Chemistry WebBook:] synonym: "octathiocane" EXACT IUPAC_NAME [IUPAC:] synonym: "S8" RELATED FORMULA [ChEBI:] synonym: "S1SSSSSSS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/S8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10544-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:10544-50-0 "CAS Registry Number" xref: Gmelin:2973 "Gmelin Registry Number" is_a: CHEBI:33403 is_a: CHEBI:36913 [Term] id: CHEBI:17909 name: polysulfur alt_id: CHEBI:15141 alt_id: CHEBI:9350 synonym: "Sn" RELATED [IUPAC:] synonym: "polysulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur, homopolymer" RELATED [ChemIDplus:] synonym: "sulphur" RELATED [ChEBI:] synonym: "sulfur" RELATED [IntEnz:] synonym: "S" RELATED [KEGG COMPOUND:] synonym: "Sulfur" RELATED [KEGG COMPOUND:] synonym: "Sulfur, precipitated" RELATED [KEGG COMPOUND:] synonym: "S" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: ChemIDplus:9035-99-8 "CAS Registry Number" xref: KEGG COMPOUND:7704-34-9 "CAS Registry Number" xref: KEGG COMPOUND:C00087 "KEGG COMPOUND" is_a: CHEBI:33403 [Term] id: CHEBI:33434 name: elemental halogens synonym: "elemental halogen" RELATED [ChEBI:] is_a: CHEBI:33259 [Term] id: CHEBI:33431 name: elemental chlorine is_a: CHEBI:33434 is_a: CHEBI:23117 [Term] id: CHEBI:33435 name: diatomic chlorine synonym: "Cl2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33431 [Term] id: CHEBI:29310 name: dichlorine synonym: "Cl2" RELATED [IUPAC:] synonym: "chlorine" RELATED [ChemIDplus:] synonym: "dichlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular chlorine" RELATED [NIST Chemistry WebBook:] synonym: "Cl2" RELATED FORMULA [ChEBI:] synonym: "ClCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2/c1-2" RELATED InChI [ChEBI:] xref: Beilstein:3902968 "Beilstein Registry Number" xref: ChemIDplus:7782-50-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-50-5 "CAS Registry Number" xref: Gmelin:788 "Gmelin Registry Number" is_a: CHEBI:33435 [Term] id: CHEBI:36892 name: elemental fluorine is_a: CHEBI:33434 [Term] id: CHEBI:36895 name: monoatomic fluorine synonym: "atomic fluorine" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 [Term] id: CHEBI:30239 name: fluorine(.) synonym: "F(.)" RELATED [IUPAC:] synonym: "fluorine atom" RELATED [NIST Chemistry WebBook:] synonym: "fluorine radical" RELATED [NIST Chemistry WebBook:] synonym: "fluorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monofluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14762-94-8 "CAS Registry Number" xref: Gmelin:16281 "Gmelin Registry Number" is_a: CHEBI:36895 [Term] id: CHEBI:36890 name: diatomic fluorine synonym: "F2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36892 [Term] id: CHEBI:30236 name: difluorine synonym: "F2" RELATED [IUPAC:] synonym: "bifluoriden" RELATED [NIST Chemistry WebBook:] synonym: "difluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorine" RELATED [NIST Chemistry WebBook:] synonym: "F2" RELATED FORMULA [ChEBI:] synonym: "FF" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:544 "Gmelin Registry Number" xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-41-4 "CAS Registry Number" is_a: CHEBI:36890 [Term] id: CHEBI:36893 name: elemental iodine is_a: CHEBI:33434 [Term] id: CHEBI:36897 name: monoatomic iodine synonym: "atomic iodine" RELATED [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 [Term] id: CHEBI:33115 name: iodine(.) synonym: "I(.)" RELATED [IUPAC:] synonym: "iodine atom" RELATED [NIST Chemistry WebBook:] synonym: "iodine radical" RELATED [NIST Chemistry WebBook:] synonym: "iodine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14362-44-8 "CAS Registry Number" is_a: CHEBI:36897 [Term] id: CHEBI:36891 name: diatomic iodine synonym: "I2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36893 [Term] id: CHEBI:17606 name: diiodine alt_id: CHEBI:14461 alt_id: CHEBI:5947 synonym: "I2" RELATED [IUPAC:] synonym: "Jod" RELATED [NIST Chemistry WebBook:] synonym: "diiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular iodine" RELATED [NIST Chemistry WebBook:] synonym: "diiodine" EXACT [IntEnz:] synonym: "I2" RELATED [KEGG COMPOUND:] synonym: "Iodine" RELATED [KEGG COMPOUND:] synonym: "I2" RELATED FORMULA [KEGG COMPOUND:] synonym: "II" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:1160 "Gmelin Registry Number" xref: Beilstein:3587194 "Beilstein Registry Number" xref: ChemIDplus:7553-56-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7553-56-2 "CAS Registry Number" xref: KEGG COMPOUND:7553-56-2 "CAS Registry Number" xref: KEGG COMPOUND:C01382 "KEGG COMPOUND" is_a: CHEBI:36891 [Term] id: CHEBI:36898 name: diiodide(.1-) synonym: "I2(.-)" RELATED [IUPAC:] synonym: "[I2](.-)" RELATED [ChEBI:] synonym: "diiodide(.1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "I2" RELATED FORMULA [ChEBI:] synonym: "I[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I2/c1-2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:36891 [Term] id: CHEBI:36894 name: elemental bromine is_a: CHEBI:33434 [Term] id: CHEBI:36896 name: monoatomic bromine synonym: "atomic bromine" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 [Term] id: CHEBI:33117 name: bromine(.) synonym: "Br(.)" RELATED [IUPAC:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "bromine atom" RELATED [NIST Chemistry WebBook:] synonym: "bromine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10097-32-2 "CAS Registry Number" is_a: CHEBI:36896 [Term] id: CHEBI:36900 name: bromine(1+) synonym: "bromine cation" RELATED [NIST Chemistry WebBook:] synonym: "bromine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(1+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "bromine(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:22541-56-6 "CAS Registry Number" is_a: CHEBI:36896 [Term] id: CHEBI:36889 name: diatomic bromine synonym: "Br2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36894 [Term] id: CHEBI:29224 name: dibromine synonym: "Br2" RELATED [IUPAC:] synonym: "Brom" RELATED [NIST Chemistry WebBook:] synonym: "bromine" RELATED [NIST Chemistry WebBook:] synonym: "dibromine" EXACT IUPAC_NAME [IUPAC:] synonym: "Br2" RELATED FORMULA [ChEBI:] synonym: "BrBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:1182 "Gmelin Registry Number" xref: ChemIDplus:7726-95-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7726-95-6 "CAS Registry Number" is_a: CHEBI:36889 [Term] id: CHEBI:33465 name: elemental pnictogens synonym: "elemental pnictogen" RELATED [ChEBI:] is_a: CHEBI:33259 is_a: CHEBI:33302 [Term] id: CHEBI:33267 name: elemental nitrogen is_a: CHEBI:33465 is_a: CHEBI:25556 [Term] id: CHEBI:33266 name: diatomic nitrogen synonym: "N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:29277 name: dinitride(2-) synonym: "N2(2-)" RELATED [IUPAC:] synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitride(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "[N-]=[N-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:1565041 "Gmelin Registry Number" is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30103 [Term] id: CHEBI:29278 name: dinitride(4-) synonym: "N2(4-)" RELATED [IUPAC:] synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC:] synonym: "dinitride(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "[N--][N--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2/q-4" RELATED InChI [ChEBI:] is_a: CHEBI:33266 relationship: is_conjugate_base_of CHEBI:30104 [Term] id: CHEBI:29275 name: dinitrogen(2+) synonym: "N2(2+)" RELATED [IUPAC:] synonym: "dinitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "N2" RELATED FORMULA [ChEBI:] synonym: "N#[N++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2/c1-2/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:33266 [Term] id: CHEBI:35108 name: triatomic nitrogen synonym: "N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:36868 name: hexaatomic nitrogen synonym: "N6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33267 [Term] id: CHEBI:36869 name: hexazine synonym: "hexaazabenzene" RELATED [ChEBI:] synonym: "hexazine" EXACT IUPAC_NAME [IUPAC:] synonym: "N6" RELATED FORMULA [ChEBI:] synonym: "n1nnnnn1" RELATED SMILES [ChEBI:] synonym: "InChI=1/N6/c1-2-4-6-5-3-1" RELATED InChI [ChEBI:] xref: Gmelin:1819 "Gmelin Registry Number" is_a: CHEBI:36868 is_a: CHEBI:36913 [Term] id: CHEBI:33464 name: elemental phosphorus is_a: CHEBI:33465 is_a: CHEBI:26082 [Term] id: CHEBI:33475 name: diatomic phosphorus synonym: "P2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 [Term] id: CHEBI:33472 name: diphosphorus synonym: "P#P" RELATED [ChEBI:] synonym: "P2" RELATED [IUPAC:] synonym: "diphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphyne" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus dimer" RELATED [NIST Chemistry WebBook:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "P#P" RELATED SMILES [ChEBI:] synonym: "InChI=1/P2/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12185-09-0 "CAS Registry Number" xref: Gmelin:1400241 "Gmelin Registry Number" is_a: CHEBI:33475 [Term] id: CHEBI:33479 name: diphosphide(2-) synonym: "P=P(2-)" RELATED [ChEBI:] synonym: "P2(2-)" RELATED [IUPAC:] synonym: "[P2](2-)" RELATED [ChEBI:] synonym: "diphosphenediide" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "P2" RELATED FORMULA [ChEBI:] synonym: "[P-]=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P2/c1-2/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:33475 [Term] id: CHEBI:35894 name: tetraatomic phosphorus synonym: "P4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33464 [Term] id: CHEBI:35895 name: tetraphosphorus synonym: "tetrahedro-tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P4" RELATED [NIST Chemistry WebBook:] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "molecular phosphorus" RELATED [ChemIDplus:] synonym: "phosphorus" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus tetraatomic molecule" RELATED [ChemIDplus:] synonym: "phosphorus tetramer" RELATED [NIST Chemistry WebBook:] synonym: "tetraatomic phosphorus" RELATED [ChemIDplus:] synonym: "tetrameric phosphorus" RELATED [ChemIDplus:] synonym: "tetraphosphorus" EXACT [IUPAC:] synonym: "white phosphorus" RELATED [ChemIDplus:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "P12P3P1P23" RELATED SMILES [ChEBI:] synonym: "InChI=1/P4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] xref: ChemIDplus:12185-10-3 "CAS Registry Number" xref: NIST Chemistry WebBook:12185-10-3 "CAS Registry Number" xref: Gmelin:1856 "Gmelin Registry Number" xref: Gmelin:25827 "Gmelin Registry Number" is_a: CHEBI:35894 [Term] id: CHEBI:35898 name: tetraphosphorus(1+) synonym: "tetrahedro-tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "P4(+)" RELATED [NIST Chemistry WebBook:] synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[P4](+)" RELATED [ChEBI:] synonym: "P4" RELATED FORMULA [ChEBI:] synonym: "P12P3P1[P+]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/P4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:532677 "Gmelin Registry Number" xref: NIST Chemistry WebBook:62611-24-9 "CAS Registry Number" is_a: CHEBI:35894 [Term] id: CHEBI:35826 name: elemental arsenic is_a: CHEBI:22632 is_a: CHEBI:33465 [Term] id: CHEBI:35827 name: monoatomic arsenic synonym: "atomic arsenic" RELATED [ChEBI:] synonym: "As" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:29752 name: arsenide(3-) synonym: "As(3-)" RELATED [IUPAC:] synonym: "arsanetriide" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenide" RELATED [IUPAC:] synonym: "arsenide(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As/q-3" RELATED InChI [ChEBI:] xref: Gmelin:40562 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35828 name: arsenic(3+) synonym: "As(3+)" RELATED [IUPAC:] synonym: "arsenic(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(3+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(III) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As+3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As/q+3" RELATED InChI [ChEBI:] xref: Gmelin:40114 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35829 name: arsenic(5+) synonym: "As(5+)" RELATED [ChEBI:] synonym: "arsenic(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(5+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As+5]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As/q+5" RELATED InChI [ChEBI:] xref: Gmelin:17728 "Gmelin Registry Number" is_a: CHEBI:35827 [Term] id: CHEBI:35831 name: diatomic arsenic synonym: "As2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35830 name: diarsenic synonym: "As#As" RELATED [ChEBI:] synonym: "As2" RELATED [IUPAC:] synonym: "arsenic dimer" RELATED [NIST Chemistry WebBook:] synonym: "diarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "[As]#[As]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:23878-46-8 "CAS Registry Number" is_a: CHEBI:35831 [Term] id: CHEBI:35869 name: diarsenic(1+) synonym: "As2(+)" RELATED [IUPAC:] synonym: "[As2](+)" RELATED [ChEBI:] synonym: "diarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As2" RELATED FORMULA [ChEBI:] synonym: "[As]#[As+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:404506 "Gmelin Registry Number" is_a: CHEBI:35831 [Term] id: CHEBI:35832 name: triatomic arsenic synonym: "As3" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35836 name: cyclo-triarsenic synonym: "triangulo-triarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "As3" RELATED FORMULA [ChEBI:] synonym: "[As]1[As]=[As]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/As3/c1-2-3-1" RELATED InChI [ChEBI:] xref: Gmelin:323619 "Gmelin Registry Number" is_a: CHEBI:35832 [Term] id: CHEBI:35833 name: tetraatomic arsenic synonym: "As4" RELATED FORMULA [ChEBI:] is_a: CHEBI:35826 [Term] id: CHEBI:35834 name: tetraarsenic synonym: "tetrahedro-tetraarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "As4" RELATED [IUPAC:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic tetramer" RELATED [NIST Chemistry WebBook:] synonym: "tetraarsenic" EXACT [IUPAC:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "[As]12[As]3[As]1[As]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/As4/c1-2-3(1)4(1)2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12187-08-5 "CAS Registry Number" xref: Gmelin:141670 "Gmelin Registry Number" xref: Gmelin:1962 "Gmelin Registry Number" is_a: CHEBI:35833 [Term] id: CHEBI:35835 name: tetraarsenic(1+) synonym: "tetrahedro-tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "As4(+)" RELATED [ChEBI:] synonym: "[Td-(13)-Delta(4)-closo]tetraarsenic(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[As4](+)" RELATED [ChEBI:] synonym: "As4" RELATED FORMULA [ChEBI:] synonym: "[As]12[As]3[As]1[As+]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/As4/c1-2-3(1)4(1)2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:532707 "Gmelin Registry Number" xref: NIST Chemistry WebBook:73145-35-4 "CAS Registry Number" is_a: CHEBI:35833 [Term] id: CHEBI:33609 name: elemental boron synonym: "boron" RELATED [NIST Chemistry WebBook:] synonym: "trona elemental boron" RELATED [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7440-42-8 "CAS Registry Number" is_a: CHEBI:22916 is_a: CHEBI:33259 [Term] id: CHEBI:33611 name: dodecaboron synonym: "icosahedro-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ih-(1551)-Delta(20)-closo]-dodecaboron" EXACT IUPAC_NAME [IUPAC:] synonym: "B12" RELATED FORMULA [ChEBI:] synonym: "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[B]%16%17%18%19" RELATED SMILES [ChEBI:] synonym: "InChI=1/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11" RELATED InChI [ChEBI:] xref: Gmelin:142527 "Gmelin Registry Number" is_a: CHEBI:33609 is_a: CHEBI:33735 [Term] id: CHEBI:33628 name: elemental aluminium synonym: "elemental aluminum" RELATED [ChEBI:] is_a: CHEBI:33259 is_a: CHEBI:33620 [Term] id: CHEBI:33629 name: aluminium(0) synonym: "Aln" RELATED [IUPAC:] synonym: "Al(0)" RELATED [ChEBI:] synonym: "aluminium(0)" EXACT [IUPAC:] synonym: "aluminum metal" RELATED [NIST Chemistry WebBook:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7429-90-5 "CAS Registry Number" is_a: CHEBI:33628 [Term] id: CHEBI:33630 name: diatomic aluminium synonym: "diatomic aluminum" RELATED [ChEBI:] synonym: "Al2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:30116 name: dialuminium synonym: "Al2" RELATED [IUPAC:] synonym: "dialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dialuminum" RELATED [NIST Chemistry WebBook:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al]#[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Al" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:32752-94-6 "CAS Registry Number" xref: Gmelin:453 "Gmelin Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:30117 name: dialuminide(1-) synonym: "Al2(-)" RELATED [IUPAC:] synonym: "[Al2](-)" RELATED [ChEBI:] synonym: "dialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al+]=[Al--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Al.H/q-2;+1;" RELATED InChI [ChEBI:] xref: Gmelin:460 "Gmelin Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:33621 name: dialuminium(1+) synonym: "Al2(+)" RELATED [ChEBI:] synonym: "[Al2](+)" RELATED [ChEBI:] synonym: "dialuminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al2" RELATED FORMULA [ChEBI:] synonym: "[Al]=[Al+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Al/q;+1" RELATED InChI [ChEBI:] xref: Gmelin:461 "Gmelin Registry Number" is_a: CHEBI:33630 [Term] id: CHEBI:33631 name: triatomic aluminium synonym: "triatomic aluminum" RELATED [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:36068 name: cyclo-trialuminium synonym: "cyclo-trialuminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al3" RELATED [ChEBI:] synonym: "trialuminum" RELATED [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Al" RELATED InChI [ChEBI:] xref: Gmelin:952 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:36070 name: cyclo-trialuminide(1-) synonym: "cyclo-trialuminide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al3(-)" RELATED [IUPAC:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al]1=[Al-]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Al/q;;-1" RELATED InChI [ChEBI:] xref: Gmelin:485527 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:36071 name: cyclo-trialuminium(1+) synonym: "cyclo-trialuminium(1+)" EXACT [ChEBI:] synonym: "Al3" RELATED FORMULA [ChEBI:] synonym: "[Al+]1[Al]=[Al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Al/q;;+1" RELATED InChI [ChEBI:] xref: Gmelin:532353 "Gmelin Registry Number" is_a: CHEBI:33631 [Term] id: CHEBI:33632 name: tetraatomic aluminium synonym: "tetraatomic aluminum" RELATED [ChEBI:] synonym: "Al4" RELATED FORMULA [ChEBI:] is_a: CHEBI:33628 is_a: CHEBI:33736 [Term] id: CHEBI:33633 name: tetrahedro-tetraaluminium synonym: "tetrahedro-tetraaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "[Td-(13)-Delta(4)-closo]tetraaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "[Al]12[Al]3[Al]1[Al]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Al" RELATED InChI [ChEBI:] xref: Gmelin:1889 "Gmelin Registry Number" is_a: CHEBI:33632 [Term] id: CHEBI:35905 name: cyclo-tetraaluminide(2-) synonym: "quadro-tetraaluminide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al4" RELATED FORMULA [ChEBI:] synonym: "[al]1[al][al--][al]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Al/q;;;-2" RELATED InChI [ChEBI:] xref: Gmelin:1651453 "Gmelin Registry Number" is_a: CHEBI:33632 is_a: CHEBI:33660 [Term] id: CHEBI:46730 name: native element minerals is_a: CHEBI:46662 is_a: CHEBI:33259 [Term] id: CHEBI:33579 name: main group molecular entities synonym: "main group compounds" RELATED [ChEBI:] synonym: "main group molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:33318 name: main group elements synonym: "main group elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33250 relationship: is_part_of CHEBI:33579 [Term] id: CHEBI:22314 name: alkali metals synonym: "Alkalimetall" RELATED [ChEBI:] synonym: "alkali metal" RELATED [ChEBI:] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC:] synonym: "metal alcalin" RELATED [ChEBI:] synonym: "metaux alcalins" RELATED [ChEBI:] synonym: "metal alcalino" RELATED [ChEBI:] synonym: "metales alcalinos" RELATED [ChEBI:] is_a: CHEBI:33521 relationship: is_part_of CHEBI:33296 is_a: CHEBI:33318 is_a: CHEBI:33559 [Term] id: CHEBI:26216 name: potassium synonym: "19K" RELATED [IUPAC:] synonym: "K" RELATED [IUPAC:] synonym: "Kalium" RELATED [ChemIDplus:] synonym: "kalium" RELATED [IUPAC:] synonym: "potasio" RELATED [ChEBI:] synonym: "potassium" EXACT [ChEBI:] synonym: "potassium" EXACT IUPAC_NAME [IUPAC:] synonym: "K" RELATED FORMULA [ChEBI:] synonym: "[K]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.H" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-09-7 "CAS Registry Number" xref: ChEBI:C00238 "KEGG COMPOUND" xref: WebElements:K "WebElements" is_a: CHEBI:22314 relationship: is_part_of CHEBI:26217 is_a: CHEBI:33937 [Term] id: CHEBI:26708 name: sodium synonym: "11Na" RELATED [IUPAC:] synonym: "Na" RELATED [IUPAC:] synonym: "Natrium" RELATED [ChemIDplus:] synonym: "natrium" RELATED [IUPAC:] synonym: "sodio" RELATED [ChemIDplus:] synonym: "sodium" EXACT [ChEBI:] synonym: "sodium" EXACT IUPAC_NAME [IUPAC:] synonym: "Na" RELATED FORMULA [ChEBI:] synonym: "[Na]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.H" RELATED InChI [ChEBI:] xref: Gmelin:16221 "Gmelin Registry Number" xref: ChemIDplus:7440-23-5 "CAS Registry Number" xref: ChEBI:C01330 "KEGG COMPOUND" xref: WebElements:Na "WebElements" is_a: CHEBI:22314 relationship: is_part_of CHEBI:26712 [Term] id: CHEBI:30145 name: lithium synonym: "3Li" RELATED [IUPAC:] synonym: "Li" RELATED [IUPAC:] synonym: "Lithium" EXACT [ChEBI:] synonym: "lithium" EXACT IUPAC_NAME [IUPAC:] synonym: "litio" RELATED [ChEBI:] synonym: "Li" RELATED FORMULA [ChEBI:] synonym: "[Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7439-93-2 "CAS Registry Number" xref: WebElements:Li "WebElements" relationship: is_part_of CHEBI:33298 is_a: CHEBI:22314 [Term] id: CHEBI:33322 name: rubidium synonym: "37Rb" RELATED [IUPAC:] synonym: "Rb" RELATED [IUPAC:] synonym: "rubidio" RELATED [ChEBI:] synonym: "rubidium" EXACT IUPAC_NAME [IUPAC:] synonym: "Rb" RELATED FORMULA [ChEBI:] synonym: "[Rb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rb.H" RELATED InChI [ChEBI:] xref: Gmelin:16244 "Gmelin Registry Number" xref: ChemIDplus:7440-17-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-17-7 "CAS Registry Number" xref: WebElements:Rb "WebElements" is_a: CHEBI:22314 relationship: is_part_of CHEBI:37126 [Term] id: CHEBI:30514 name: caesium synonym: "55Cs" RELATED [IUPAC:] synonym: "Caesium" EXACT [ChEBI:] synonym: "Cs" RELATED [IUPAC:] synonym: "Zaesium" RELATED [ChEBI:] synonym: "cesium" RELATED [ChEBI:] synonym: "caesium" EXACT IUPAC_NAME [IUPAC:] synonym: "cesio" RELATED [ChEBI:] synonym: "cesium" RELATED [IUPAC:] synonym: "Cs" RELATED FORMULA [ChEBI:] synonym: "[Cs]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cs.H" RELATED InChI [ChEBI:] xref: WebElements:Cs "WebElements" is_a: CHEBI:22314 relationship: is_part_of CHEBI:37128 [Term] id: CHEBI:33323 name: francium synonym: "87Fr" RELATED [IUPAC:] synonym: "Fr" RELATED [IUPAC:] synonym: "Franzium" RELATED [ChEBI:] synonym: "francio" RELATED [ChEBI:] synonym: "francium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fr" RELATED FORMULA [ChEBI:] synonym: "[Fr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fr.H" RELATED InChI [ChEBI:] xref: Gmelin:40458 "Gmelin Registry Number" xref: ChemIDplus:7440-73-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-73-5 "CAS Registry Number" xref: WebElements:Fr "WebElements" is_a: CHEBI:22314 relationship: is_part_of CHEBI:37129 [Term] id: CHEBI:22313 name: alkaline earth metals synonym: "Erdalkalimetall" RELATED [ChEBI:] synonym: "Erdalkalimetalle" RELATED [ChEBI:] synonym: "alkaline earth metal" RELATED [ChEBI:] synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC:] synonym: "alkaline-earth metal" RELATED [ChEBI:] synonym: "metal alcalino-terreux" RELATED [ChEBI:] synonym: "metaux alcalino-terreux" RELATED [ChEBI:] synonym: "metal alcalinoterreo" RELATED [ChEBI:] synonym: "metales alcalinoterreos" RELATED [ChEBI:] is_a: CHEBI:33521 relationship: is_part_of CHEBI:33299 is_a: CHEBI:33318 is_a: CHEBI:33559 [Term] id: CHEBI:22984 name: calcium synonym: "20Ca" RELATED [IUPAC:] synonym: "Ca" RELATED [IUPAC:] synonym: "Calcium" EXACT [KEGG COMPOUND:] synonym: "Kalzium" RELATED [ChEBI:] synonym: "calcio" RELATED [ChEBI:] synonym: "calcium" EXACT [ChEBI:] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: ChEBI:C00076 "KEGG COMPOUND" xref: WebElements:Ca "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:22985 is_a: CHEBI:33937 [Term] id: CHEBI:25107 name: magnesium synonym: "12Mg" RELATED [IUPAC:] synonym: "Magnesium" EXACT [ChEBI:] synonym: "Mg" RELATED [IUPAC:] synonym: "magnesium" EXACT [ChEBI:] synonym: "magnesio" RELATED [ChEBI:] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg" RELATED FORMULA [ChEBI:] synonym: "[Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.2H" RELATED InChI [ChEBI:] xref: Gmelin:16207 "Gmelin Registry Number" xref: ChemIDplus:7439-95-4 "CAS Registry Number" xref: ChEBI:C00305 "KEGG COMPOUND" xref: WebElements:Mg "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:25108 is_a: CHEBI:33937 [Term] id: CHEBI:30501 name: beryllium synonym: "4Be" RELATED [IUPAC:] synonym: "Be" RELATED [IUPAC:] synonym: "Beryllium" EXACT [ChEBI:] synonym: "beryllium" EXACT [ChEBI:] synonym: "berilio" RELATED [ChEBI:] synonym: "beryllium" EXACT IUPAC_NAME [IUPAC:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.2H" RELATED InChI [ChEBI:] xref: Gmelin:16265 "Gmelin Registry Number" xref: ChemIDplus:7440-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-41-7 "CAS Registry Number" xref: WebElements:Be "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:33780 [Term] id: CHEBI:33324 name: strontium synonym: "38Sr" RELATED [IUPAC:] synonym: "Sr" RELATED [IUPAC:] synonym: "estroncio" RELATED [ChEBI:] synonym: "strontium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sr" RELATED FORMULA [ChEBI:] synonym: "[Sr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sr.2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-24-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-24-6 "CAS Registry Number" xref: WebElements:Sr "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:37131 [Term] id: CHEBI:32594 name: barium synonym: "56Ba" RELATED [IUPAC:] synonym: "Ba" RELATED [IUPAC:] synonym: "Barium" EXACT [ChEBI:] synonym: "bario" RELATED [ChEBI:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "baryum" RELATED [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:] xref: WebElements:Ba "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:37133 [Term] id: CHEBI:33325 name: radium synonym: "88Ra" RELATED [IUPAC:] synonym: "Ra" RELATED [IUPAC:] synonym: "radio" RELATED [ChEBI:] synonym: "radium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ra" RELATED FORMULA [ChEBI:] synonym: "[Ra]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ra.2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-14-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-14-4 "CAS Registry Number" xref: WebElements:Ra "WebElements" is_a: CHEBI:22313 relationship: is_part_of CHEBI:37201 [Term] id: CHEBI:33309 name: noble gases synonym: "Edelgas" RELATED [ChEBI:] synonym: "Edelgase" RELATED [ChEBI:] synonym: "gas noble" RELATED [ChEBI:] synonym: "gases nobles" RELATED [ChEBI:] synonym: "gaz noble" RELATED [ChEBI:] synonym: "gaz nobles" RELATED [ChEBI:] synonym: "group 18 elements" RELATED [IUPAC:] synonym: "group VIII elements" RELATED [ChEBI:] synonym: "inert gases" RELATED [ChEBI:] synonym: "noble gas" EXACT IUPAC_NAME [IUPAC:] synonym: "noble gases" EXACT IUPAC_NAME [IUPAC:] synonym: "rare gases" RELATED [ChEBI:] is_a: CHEBI:25585 is_a: CHEBI:33318 relationship: is_part_of CHEBI:33583 [Term] id: CHEBI:30217 name: helium synonym: "2He" RELATED [IUPAC:] synonym: "He" RELATED [IUPAC:] synonym: "Helium" EXACT [ChEBI:] synonym: "helium" EXACT [ChEBI:] synonym: "helio" RELATED [ChEBI:] synonym: "helium" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He" RELATED InChI [ChEBI:] xref: Gmelin:16294 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-59-7 "CAS Registry Number" xref: WebElements:He "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33559 relationship: is_part_of CHEBI:33679 [Term] id: CHEBI:30218 name: helium-3 def: "The stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium." [] synonym: "(3He)helium" RELATED [ChemIDplus:] synonym: "(3)2He" RELATED [IUPAC:] synonym: "(3)He" RELATED [IUPAC:] synonym: "helium, isotope of mass 3" RELATED [ChemIDplus:] synonym: "helium-3" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[3He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/i1-1" RELATED InChI [ChEBI:] xref: Gmelin:14208 "Gmelin Registry Number" xref: ChemIDplus:14762-55-1 "CAS Registry Number" is_a: CHEBI:30217 [Term] id: CHEBI:30219 name: helium-4 def: "The stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium." [] synonym: "(4)2He" RELATED [IUPAC:] synonym: "(4)He" RELATED [IUPAC:] synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[4He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/i1+0" RELATED InChI [ChEBI:] xref: Gmelin:14207 "Gmelin Registry Number" is_a: CHEBI:30217 [Term] id: CHEBI:37003 name: helium-6 def: "The radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms." [] synonym: "(6)2He" RELATED [IUPAC:] synonym: "(6)He" RELATED [IUPAC:] synonym: "helium-6" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[6He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/i1+2" RELATED InChI [ChEBI:] is_a: CHEBI:30217 [Term] id: CHEBI:37004 name: helium-8 def: "The radioactive isotope of helium with relative atomic mass 8.03392 and half-life of 119.0 ms." [] synonym: "(8)2He" RELATED [IUPAC:] synonym: "(8)He" RELATED [IUPAC:] synonym: "helium-8" EXACT IUPAC_NAME [IUPAC:] synonym: "He" RELATED FORMULA [ChEBI:] synonym: "[8He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He/i1+4" RELATED InChI [ChEBI:] is_a: CHEBI:30217 [Term] id: CHEBI:33310 name: neon synonym: "10Ne" RELATED [IUPAC:] synonym: "Ne" RELATED [ChEBI:] synonym: "Neon" EXACT [ChEBI:] synonym: "neon" EXACT [ChEBI:] synonym: "neon" EXACT [ChEBI:] synonym: "neon" EXACT IUPAC_NAME [IUPAC:] synonym: "Ne" RELATED FORMULA [ChEBI:] synonym: "[Ne]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ne" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-01-9 "CAS Registry Number" xref: WebElements:Ne "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 relationship: is_part_of CHEBI:36907 [Term] id: CHEBI:49475 name: argon alt_id: CHEBI:33311 synonym: "18Ar" RELATED [IUPAC:] synonym: "Ar" RELATED [IUPAC:] synonym: "argon" EXACT [ChEBI:] synonym: "argon" EXACT IUPAC_NAME [IUPAC:] synonym: "Ar" RELATED FORMULA [ChEBI:] synonym: "[Ar]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ar" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-37-1 "CAS Registry Number" xref: WebElements:Ar "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 relationship: is_part_of CHEBI:36908 [Term] id: CHEBI:49696 name: krypton alt_id: CHEBI:33312 synonym: "36Kr" RELATED [IUPAC:] synonym: "Kr" RELATED [IUPAC:] synonym: "cripton" RELATED [ChEBI:] synonym: "kripton" RELATED [ChEBI:] synonym: "krypton" EXACT IUPAC_NAME [IUPAC:] synonym: "Kr" RELATED FORMULA [ChEBI:] synonym: "[Kr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Kr" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-90-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-90-9 "CAS Registry Number" xref: WebElements:Kr "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 relationship: is_part_of CHEBI:36909 [Term] id: CHEBI:33314 name: radon synonym: "86Rn" RELATED [IUPAC:] synonym: "Rn" RELATED [IUPAC:] synonym: "niton" RELATED [ChemIDplus:] synonym: "radon" EXACT [ChEBI:] synonym: "radium emanation" RELATED [ChemIDplus:] synonym: "radon" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn" RELATED InChI [ChEBI:] xref: ChemIDplus:10043-92-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10043-92-2 "CAS Registry Number" xref: Gmelin:16242 "Gmelin Registry Number" xref: WebElements:Rn "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 relationship: is_part_of CHEBI:36911 [Term] id: CHEBI:33491 name: radon-220 synonym: "(220)86Rn" RELATED [IUPAC:] synonym: "(220)Rn" RELATED [IUPAC:] synonym: "Tn" RELATED [ChEBI:] synonym: "radon, isotope of mass 220" RELATED [ChemIDplus:] synonym: "radon-220" EXACT IUPAC_NAME [IUPAC:] synonym: "thoron" RELATED [ChemIDplus:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[220Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/i1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:22481-48-7 "CAS Registry Number" xref: Gmelin:297037 "Gmelin Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:33492 name: radon-222 synonym: "(222)86Rn" RELATED [IUPAC:] synonym: "(222)Rn" RELATED [IUPAC:] synonym: "radon, isotope of mass 222" RELATED [ChemIDplus:] synonym: "radon-222" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[222Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/i1+0" RELATED InChI [ChEBI:] xref: ChemIDplus:14859-67-7 "CAS Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:33493 name: radon-219 synonym: "(219)86Rn" RELATED [IUPAC:] synonym: "(219)Rn" RELATED [IUPAC:] synonym: "An" RELATED [ChEBI:] synonym: "actinon" RELATED [ChEBI:] synonym: "radon, isotope of mass 219" RELATED [ChemIDplus:] synonym: "radon-219" EXACT IUPAC_NAME [IUPAC:] synonym: "Rn" RELATED FORMULA [ChEBI:] synonym: "[219Rn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rn/i1-3" RELATED InChI [ChEBI:] xref: ChemIDplus:14835-02-0 "CAS Registry Number" xref: Gmelin:297039 "Gmelin Registry Number" is_a: CHEBI:33314 [Term] id: CHEBI:49957 name: xenon alt_id: CHEBI:32305 synonym: "54Xe" RELATED [IUPAC:] synonym: "Xe" RELATED [IUPAC:] synonym: "Xenon" EXACT [ChEBI:] synonym: "Xenon" EXACT [KEGG COMPOUND:] synonym: "xenon" EXACT [ChEBI:] synonym: "xenon" EXACT [ChEBI:] synonym: "xenon" EXACT IUPAC_NAME [IUPAC:] synonym: "Xe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Xe" RELATED InChI [ChEBI:] xref: Gmelin:16318 "Gmelin Registry Number" xref: ChemIDplus:7440-63-3 "CAS Registry Number" xref: KEGG COMPOUND:7440-63-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number" xref: KEGG COMPOUND:C13373 "KEGG COMPOUND" xref: WebElements:Xe "WebElements" is_a: CHEBI:33309 is_a: CHEBI:33560 relationship: is_part_of CHEBI:36910 [Term] id: CHEBI:33560 name: p-block elements synonym: "p-block element" RELATED [ChEBI:] is_a: CHEBI:33318 relationship: is_part_of CHEBI:33675 [Term] id: CHEBI:33317 name: boron group elements synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "group III elements" RELATED [ChEBI:] is_a: CHEBI:33560 relationship: is_part_of CHEBI:33581 [Term] id: CHEBI:27560 name: boron alt_id: CHEBI:3152 alt_id: CHEBI:22915 synonym: "5B" RELATED [IUPAC:] synonym: "Bor" RELATED [ChEBI:] synonym: "boracium" RELATED [ChEBI:] synonym: "bore" RELATED [ChEBI:] synonym: "boro" RELATED [ChEBI:] synonym: "B" RELATED [KEGG COMPOUND:] synonym: "Boron" EXACT [KEGG COMPOUND:] synonym: "boron" EXACT IUPAC_NAME [IUPAC:] synonym: "B" RELATED FORMULA [ChEBI:] synonym: "[B]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-42-8 "CAS Registry Number" xref: WebElements:B "WebElements" xref: KEGG COMPOUND:7440-42-8 "CAS Registry Number" xref: KEGG COMPOUND:C06266 "KEGG COMPOUND" is_a: CHEBI:25585 is_a: CHEBI:33317 relationship: is_part_of CHEBI:22916 is_a: CHEBI:27027 [Term] id: CHEBI:28984 name: aluminium alt_id: CHEBI:22471 alt_id: CHEBI:2616 synonym: "13Al" RELATED [IUPAC:] synonym: "Al" RELATED [IUPAC:] synonym: "Aluminium" EXACT [ChEBI:] synonym: "aluminio" RELATED [ChEBI:] synonym: "aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum" RELATED [NIST Chemistry WebBook:] synonym: "Al" RELATED [KEGG COMPOUND:] synonym: "Aluminium" EXACT [KEGG COMPOUND:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al" RELATED InChI [ChEBI:] xref: Gmelin:16248 "Gmelin Registry Number" xref: ChemIDplus:7429-90-5 "CAS Registry Number" xref: WebElements:Al "WebElements" xref: KEGG COMPOUND:7429-90-5 "CAS Registry Number" xref: KEGG COMPOUND:C06264 "KEGG COMPOUND" is_a: CHEBI:33317 relationship: is_part_of CHEBI:33620 is_a: CHEBI:33521 [Term] id: CHEBI:37968 name: aluminium-27 def: "The stable isotope of aluminium with relative atomic mass 26.98153 and nuclear spin (5)/2." [] synonym: "(27)13Al" RELATED [IUPAC:] synonym: "(27)Al" RELATED [IUPAC:] synonym: "aluminium-27" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum, isotope of mass 27" RELATED [ChEBI:] synonym: "aluminum-27" RELATED [ChEBI:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[27Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:28984 [Term] id: CHEBI:37969 name: aluminium-26 def: "The radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years." [] synonym: "(26)13Al" RELATED [IUPAC:] synonym: "(26)Al" RELATED [IUPAC:] synonym: "aluminium-26" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum, isotope of mass 26" RELATED [ChemIDplus:] synonym: "aluminum-26" RELATED [ChemIDplus:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[26Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14682-66-7 "CAS Registry Number" is_a: CHEBI:28984 [Term] id: CHEBI:37970 name: aluminium-28 def: "The radioactive isotope of aluminium with relative atomic mass 27.981910 and half-life of 2.25 min." [] synonym: "(28)13Al" RELATED [IUPAC:] synonym: "(28)Al" RELATED [IUPAC:] synonym: "aluminium-28" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum, isotope of mass 28" RELATED [ChemIDplus:] synonym: "aluminum-28" RELATED [ChemIDplus:] synonym: "Al" RELATED FORMULA [ChEBI:] synonym: "[28Al]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14999-04-3 "CAS Registry Number" is_a: CHEBI:28984 [Term] id: CHEBI:49631 name: gallium alt_id: CHEBI:49630 alt_id: CHEBI:33326 def: "A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq." [] synonym: "31Ga" RELATED [IUPAC:] synonym: "Ga" RELATED [IUPAC:] synonym: "galio" RELATED [ChEBI:] synonym: "gallium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ga" RELATED FORMULA [ChEBI:] synonym: "[Ga]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ga" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-55-3 "CAS Registry Number" xref: WebElements:Ga "WebElements" is_a: CHEBI:33317 relationship: is_part_of CHEBI:37111 [Term] id: CHEBI:30430 name: indium def: "A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum." [] synonym: "49In" RELATED [IUPAC:] synonym: "In" RELATED [IUPAC:] synonym: "Indium" EXACT [ChEBI:] synonym: "indio" RELATED [ChEBI:] synonym: "indium" EXACT IUPAC_NAME [IUPAC:] synonym: "In" RELATED FORMULA [ChEBI:] synonym: "[In]" RELATED SMILES [ChEBI:] synonym: "InChI=1/In" RELATED InChI [ChEBI:] xref: Gmelin:16297 "Gmelin Registry Number" xref: ChemIDplus:7440-74-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-74-6 "CAS Registry Number" xref: WebElements:In "WebElements" is_a: CHEBI:33317 relationship: is_part_of CHEBI:37112 [Term] id: CHEBI:30440 name: thallium def: "A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot)." [] synonym: "81Tl" RELATED [IUPAC:] synonym: "Tl" RELATED [IUPAC:] synonym: "talio" RELATED [ChEBI:] synonym: "thallium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl" RELATED InChI [ChEBI:] xref: Gmelin:16308 "Gmelin Registry Number" xref: ChemIDplus:7440-28-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-28-0 "CAS Registry Number" xref: WebElements:Tl "WebElements" is_a: CHEBI:33317 relationship: is_part_of CHEBI:37110 [Term] id: CHEBI:37802 name: thallium-203 def: "The stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium." [] synonym: "(203)81Tl" RELATED [IUPAC:] synonym: "(203)Tl" RELATED [IUPAC:] synonym: "thallium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "thallium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[203Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14280-48-9 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:37803 name: thallium-205 def: "The stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium." [] synonym: "(205)81Tl" RELATED [IUPAC:] synonym: "(205)Tl" RELATED [IUPAC:] synonym: "thallium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "thallium-205" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[205Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14280-49-0 "CAS Registry Number" xref: Gmelin:557319 "Gmelin Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:37805 name: thallium-199 def: "The radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours." [] synonym: "(199)81Tl" RELATED [IUPAC:] synonym: "(199)Tl" RELATED [IUPAC:] synonym: "thallium, isotope of mass 199" RELATED [ChemIDplus:] synonym: "thallium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "Tl" RELATED FORMULA [ChEBI:] synonym: "[199Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl/i1-5" RELATED InChI [ChEBI:] xref: Gmelin:1491863 "Gmelin Registry Number" xref: ChemIDplus:15064-66-1 "CAS Registry Number" is_a: CHEBI:30440 [Term] id: CHEBI:33306 name: carbon group elements synonym: "carbonoides" RELATED [ChEBI:] synonym: "cristallogene" RELATED [ChEBI:] synonym: "cristallogenes" RELATED [ChEBI:] synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC:] synonym: "group IV elements" RELATED [ChEBI:] is_a: CHEBI:33560 relationship: is_part_of CHEBI:33582 [Term] id: CHEBI:27573 name: silicon alt_id: CHEBI:26676 alt_id: CHEBI:9140 synonym: "14Si" RELATED [IUPAC:] synonym: "Si" RELATED [IUPAC:] synonym: "Silizium" RELATED [ChEBI:] synonym: "silicio" RELATED [ChEBI:] synonym: "silicium" RELATED [ChEBI:] synonym: "silicon" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED [KEGG COMPOUND:] synonym: "Silicon" EXACT [KEGG COMPOUND:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-21-3 "CAS Registry Number" xref: WebElements:Si "WebElements" xref: KEGG COMPOUND:C06263 "KEGG COMPOUND" is_a: CHEBI:33306 is_a: CHEBI:25585 relationship: is_part_of CHEBI:26677 [Term] id: CHEBI:37974 name: silicon-29 def: "The stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2." [] synonym: "(29)14Si" RELATED [IUPAC:] synonym: "(29)Si" RELATED [IUPAC:] synonym: "silicon-29" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[29Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+1" RELATED InChI [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37975 name: silicon-28 def: "The stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon." [] synonym: "(28)14Si" RELATED [IUPAC:] synonym: "(28)Si" RELATED [IUPAC:] synonym: "silicon-28" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[28Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37976 name: silicon-30 def: "The stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon." [] synonym: "(30)14Si" RELATED [IUPAC:] synonym: "(30)Si" RELATED [IUPAC:] synonym: "silicon-30" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[30Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+2" RELATED InChI [ChEBI:] is_a: CHEBI:27573 [Term] id: CHEBI:37977 name: silicon-31 def: "The radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2." [] synonym: "(31)14Si" RELATED [IUPAC:] synonym: "(31)Si" RELATED [IUPAC:] synonym: "silicon, isotope of mass 31" RELATED [ChemIDplus:] synonym: "silicon-31" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[31Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+3" RELATED InChI [ChEBI:] xref: ChemIDplus:14276-49-4 "CAS Registry Number" is_a: CHEBI:27573 [Term] id: CHEBI:37978 name: silicon-32 def: "The radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years." [] synonym: "(32)14Si" RELATED [IUPAC:] synonym: "(32)Si" RELATED [IUPAC:] synonym: "silicon, isotope of mass 32" RELATED [ChemIDplus:] synonym: "silicon-32" EXACT IUPAC_NAME [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[32Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/i1+4" RELATED InChI [ChEBI:] xref: ChemIDplus:15092-72-5 "CAS Registry Number" is_a: CHEBI:27573 [Term] id: CHEBI:30441 name: germanium synonym: "32Ge" RELATED [IUPAC:] synonym: "Ge" RELATED [IUPAC:] synonym: "germanio" RELATED [ChEBI:] synonym: "germanium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ge" RELATED FORMULA [ChEBI:] synonym: "[Ge]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ge" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-56-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-56-4 "CAS Registry Number" xref: WebElements:Ge "WebElements" is_a: CHEBI:33306 is_a: CHEBI:25585 relationship: is_part_of CHEBI:33584 [Term] id: CHEBI:27007 name: tin synonym: "etain" RELATED [ChEBI:] synonym: "50Sn" RELATED [IUPAC:] synonym: "Sn" RELATED [IUPAC:] synonym: "Zinn" RELATED [ChemIDplus:] synonym: "estano" RELATED [ChEBI:] synonym: "stannum" RELATED [IUPAC:] synonym: "tin" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-31-5 "CAS Registry Number" xref: WebElements:Sn "WebElements" xref: ChEBI:c0585 "UM-BBD compID" is_a: CHEBI:33521 is_a: CHEBI:27027 is_a: CHEBI:33306 relationship: is_part_of CHEBI:27008 [Term] id: CHEBI:25016 name: lead synonym: "82Pb" RELATED [IUPAC:] synonym: "Blei" RELATED [ChEBI:] synonym: "Pb" RELATED [IUPAC:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "plomb" RELATED [ChEBI:] synonym: "plomo" RELATED [ChEBI:] synonym: "plumbum" RELATED [IUPAC:] synonym: "Pb" RELATED FORMULA [ChEBI:] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb" RELATED InChI [ChEBI:] xref: ChEBI:C06696 "KEGG COMPOUND" xref: WebElements:Pb "WebElements" is_a: CHEBI:33521 is_a: CHEBI:33306 relationship: is_part_of CHEBI:33585 [Term] id: CHEBI:33300 name: pnictogens synonym: "group 15 elements" RELATED [ChEBI:] synonym: "group V elements" RELATED [ChEBI:] synonym: "nitrogenoideos" RELATED [ChEBI:] synonym: "nitrogenoides" RELATED [ChEBI:] synonym: "pnictogene" RELATED [ChEBI:] synonym: "pnictogenes" RELATED [ChEBI:] synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC:] relationship: is_part_of CHEBI:33302 is_a: CHEBI:33560 [Term] id: CHEBI:25555 name: nitrogen synonym: "7N" RELATED [IUPAC:] synonym: "N" RELATED [IUPAC:] synonym: "Stickstoff" RELATED [ChEBI:] synonym: "azote" RELATED [IUPAC:] synonym: "nitrogeno" RELATED [ChEBI:] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: WebElements:N "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33300 relationship: is_part_of CHEBI:25556 is_a: CHEBI:33937 [Term] id: CHEBI:36934 name: nitrogen-15 def: "The stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen." [] synonym: "(15)7N" RELATED [IUPAC:] synonym: "(15)N" RELATED [IUPAC:] synonym: "nitrogen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "nitrogen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14390-96-6 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36935 name: nitrogen-13 def: "The radioactive isotope of nitrogen with relative atomic mass 13.0057386. The longest-lived nitrogen radionuclide with half-life of 9.965 min." [] synonym: "(13)7N" RELATED [IUPAC:] synonym: "(13)N" RELATED [IUPAC:] synonym: "nitrogen, isotope of mass 13" RELATED [ChemIDplus:] synonym: "nitrogen-13" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13981-22-1 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36936 name: nitrogen-16 synonym: "(16)7N" RELATED [IUPAC:] synonym: "(16)N" RELATED [IUPAC:] synonym: "nitrogen, isotope of mass 16" RELATED [ChemIDplus:] synonym: "nitrogen-16" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:13981-62-9 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36937 name: nitrogen-17 synonym: "(17)7N" RELATED [IUPAC:] synonym: "(17)N" RELATED [ChEBI:] synonym: "nitrogen-17" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14914-35-3 "CAS Registry Number" is_a: CHEBI:25555 [Term] id: CHEBI:36938 name: nitrogen-14 def: "The stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen." [] synonym: "(14)7N" RELATED [IUPAC:] synonym: "(14)N" RELATED [IUPAC:] synonym: "nitrogen-14" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:25555 [Term] id: CHEBI:28659 name: phosphorus alt_id: CHEBI:26080 alt_id: CHEBI:8168 synonym: "15P" RELATED [IUPAC:] synonym: "P" RELATED [IUPAC:] synonym: "Phosphor" RELATED [ChEBI:] synonym: "fosforo" RELATED [ChEBI:] synonym: "phosphore" RELATED [ChEBI:] synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED [KEGG COMPOUND:] synonym: "Phosphorus" EXACT [KEGG COMPOUND:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P" RELATED InChI [ChEBI:] xref: Gmelin:16235 "Gmelin Registry Number" xref: ChemIDplus:7723-14-0 "CAS Registry Number" xref: WebElements:P "WebElements" xref: KEGG COMPOUND:7723-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C06262 "KEGG COMPOUND" is_a: CHEBI:33300 relationship: is_part_of CHEBI:26082 is_a: CHEBI:33937 is_a: CHEBI:25585 [Term] id: CHEBI:37971 name: phosphorus-31 def: "The stable isotope of phosphorus with relative atomic mass 30.973762 and nuclear spin (1)/2." [] synonym: "(31)15P" RELATED [IUPAC:] synonym: "(31)P" RELATED [IUPAC:] synonym: "phosphorus-31" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[31P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:28659 [Term] id: CHEBI:37972 name: phosphorus-32 def: "The radioactive isotope of phosphorus with relative atomic mass 31.973907 and half-life of 14.26 days." [] synonym: "(32)15P" RELATED [IUPAC:] synonym: "(32)P" RELATED [IUPAC:] synonym: "phosphorus, isotope of mass 32" RELATED [ChemIDplus:] synonym: "phosphorus-32" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[32P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14596-37-3 "CAS Registry Number" is_a: CHEBI:28659 [Term] id: CHEBI:37973 name: phosphorus-33 def: "The radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2." [] synonym: "(33)15P" RELATED [IUPAC:] synonym: "(33)P" RELATED [IUPAC:] synonym: "phosphorus, isotope of mass 33" RELATED [ChemIDplus:] synonym: "phosphorus-33" EXACT IUPAC_NAME [IUPAC:] synonym: "P" RELATED FORMULA [ChEBI:] synonym: "[33P]" RELATED SMILES [ChEBI:] synonym: "InChI=1/P/i1+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15749-66-3 "CAS Registry Number" is_a: CHEBI:28659 [Term] id: CHEBI:27563 name: arsenic alt_id: CHEBI:2845 alt_id: CHEBI:22630 synonym: "33As" RELATED [IUPAC:] synonym: "Arsen" RELATED [ChemIDplus:] synonym: "arsenico" RELATED [ChEBI:] synonym: "arsenic" EXACT [ChEBI:] synonym: "arsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenicum" RELATED [ChEBI:] synonym: "Arsenic" EXACT [KEGG COMPOUND:] synonym: "As" RELATED [KEGG COMPOUND:] synonym: "As" RELATED FORMULA [ChEBI:] synonym: "[As]" RELATED SMILES [ChEBI:] synonym: "InChI=1/As" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-38-2 "CAS Registry Number" xref: WebElements:As "WebElements" xref: KEGG COMPOUND:7440-38-2 "CAS Registry Number" xref: KEGG COMPOUND:C06269 "KEGG COMPOUND" is_a: CHEBI:33300 relationship: is_part_of CHEBI:22632 is_a: CHEBI:27027 [Term] id: CHEBI:30513 name: antimony synonym: "51Sb" RELATED [IUPAC:] synonym: "Antimon" RELATED [ChEBI:] synonym: "Sb" RELATED [IUPAC:] synonym: "antimoine" RELATED [ChEBI:] synonym: "antimonio" RELATED [ChEBI:] synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibium" RELATED [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] synonym: "[Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sb" RELATED InChI [ChEBI:] xref: WebElements:Sb "WebElements" is_a: CHEBI:33300 relationship: is_part_of CHEBI:36919 [Term] id: CHEBI:33301 name: bismuth synonym: "83Bi" RELATED [IUPAC:] synonym: "Bi" RELATED [IUPAC:] synonym: "Bismut" RELATED [ChEBI:] synonym: "Wismut" RELATED [ChEBI:] synonym: "bismuth" EXACT [ChEBI:] synonym: "bismuth" EXACT IUPAC_NAME [IUPAC:] synonym: "bismuto" RELATED [ChEBI:] synonym: "Bi" RELATED FORMULA [ChEBI:] synonym: "[Bi]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-69-9 "CAS Registry Number" xref: WebElements:Bi "WebElements" is_a: CHEBI:33300 is_a: CHEBI:33521 relationship: is_part_of CHEBI:37196 [Term] id: CHEBI:33303 name: chalcogens synonym: "Chalkogen" RELATED [ChEBI:] synonym: "Chalkogene" RELATED [ChEBI:] synonym: "anfigeno" RELATED [ChEBI:] synonym: "anfigenos" RELATED [ChEBI:] synonym: "calcogeno" RELATED [ChEBI:] synonym: "calcogenos" RELATED [ChEBI:] synonym: "chalcogene" RELATED [ChEBI:] synonym: "chalcogenes" RELATED [ChEBI:] synonym: "chalcogen" RELATED [ChEBI:] synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC:] synonym: "group 16 elements" RELATED [ChEBI:] synonym: "group VI elements" RELATED [ChEBI:] relationship: is_part_of CHEBI:33304 is_a: CHEBI:33560 [Term] id: CHEBI:25805 name: oxygen synonym: "8O" RELATED [IUPAC:] synonym: "O" RELATED [IUPAC:] synonym: "Sauerstoff" RELATED [ChEBI:] synonym: "oxigeno" RELATED [ChEBI:] synonym: "oxygene" RELATED [ChEBI:] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O" RELATED InChI [ChEBI:] xref: ChEBI:C00007 "KEGG COMPOUND" xref: WebElements:O "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33303 relationship: is_part_of CHEBI:25806 is_a: CHEBI:33937 [Term] id: CHEBI:33818 name: oxygen-16 def: "The stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen." [] synonym: "(16)8O" RELATED [IUPAC:] synonym: "(16)O" RELATED [IUPAC:] synonym: "oxygen-16" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[16O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+0" RELATED InChI [ChEBI:] xref: Gmelin:17560 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:33819 name: oxygen-17 def: "The stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen." [] synonym: "(17)8O" RELATED [IUPAC:] synonym: "(17)O" RELATED [IUPAC:] synonym: "oxygen, isotope of mass 17" RELATED [ChemIDplus:] synonym: "oxygen-17" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[17O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13968-48-4 "CAS Registry Number" xref: Gmelin:17561 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:36932 name: oxygen-15 def: "The radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s." [] synonym: "(15)8O" RELATED [IUPAC:] synonym: "(15)O" RELATED [IUPAC:] synonym: "oxygen, isotope of mass 15" RELATED [ChemIDplus:] synonym: "oxygen-15" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[15O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:13982-43-9 "CAS Registry Number" xref: Gmelin:316575 "Gmelin Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:36933 name: oxygen-19 synonym: "(19)8O" RELATED [IUPAC:] synonym: "(19)O" RELATED [IUPAC:] synonym: "oxygen-19" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] synonym: "[19O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O/i1+3" RELATED InChI [ChEBI:] xref: ChemIDplus:13982-18-8 "CAS Registry Number" is_a: CHEBI:25805 [Term] id: CHEBI:26833 name: sulfur synonym: "16S" RELATED [IUPAC:] synonym: "S" RELATED [IUPAC:] synonym: "Schwefel" RELATED [ChEBI:] synonym: "azufre" RELATED [ChEBI:] synonym: "soufre" RELATED [ChEBI:] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur" RELATED [ChEBI:] synonym: "theion" RELATED [IUPAC:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S" RELATED InChI [ChEBI:] xref: ChemIDplus:7704-34-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7704-34-9 "CAS Registry Number" xref: ChEBI:C00087 "KEGG COMPOUND" xref: WebElements:S "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33303 relationship: is_part_of CHEBI:26835 is_a: CHEBI:33937 [Term] id: CHEBI:37979 name: sulfur-32 def: "The stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "(32)16S" RELATED [IUPAC:] synonym: "(32)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 32" RELATED [ChemIDplus:] synonym: "sulfur-32" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-32" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[32S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+0" RELATED InChI [ChEBI:] xref: ChemIDplus:13981-57-2 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37980 name: sulfur-33 def: "The stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundancy, and nuclear spin (3)/2." [] synonym: "(33)16S" RELATED [IUPAC:] synonym: "(33)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 33" RELATED [ChemIDplus:] synonym: "sulfur-33" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-33" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[33S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14257-58-0 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37981 name: sulfur-34 def: "The stable isotope of sulfur with relative atomic mass 33.9678668 and 4.21 atom percent natural abundancy." [] synonym: "(34)16S" RELATED [IUPAC:] synonym: "(34)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 34" RELATED [ChemIDplus:] synonym: "sulfur-34" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-34" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[34S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+2" RELATED InChI [ChEBI:] xref: ChemIDplus:13965-97-4 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37982 name: sulfur-36 def: "The stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur." [] synonym: "(36)16S" RELATED [IUPAC:] synonym: "(36)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 36" RELATED [ChemIDplus:] synonym: "sulfur-36" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-36" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[36S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+4" RELATED InChI [ChEBI:] xref: ChemIDplus:14682-80-5 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37983 name: sulfur-35 def: "The radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days." [] synonym: "(35)16S" RELATED [IUPAC:] synonym: "(35)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 35" RELATED [ChemIDplus:] synonym: "sulfur-35" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-35" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[35S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+3" RELATED InChI [ChEBI:] xref: ChemIDplus:15117-53-0 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37984 name: sulfur-37 def: "The radioactive isotope of sulfur with relative atomic mass 36.9711257 and half-life of 5.05 min." [] synonym: "(37)16S" RELATED [IUPAC:] synonym: "(37)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 37" RELATED [ChemIDplus:] synonym: "sulfur-37" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-37" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[37S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+5" RELATED InChI [ChEBI:] xref: ChemIDplus:15753-06-7 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:37985 name: sulfur-38 def: "The radioactive isotope of sulfur with relative atomic mass 37.97116 and half-life of 170.3 min." [] synonym: "(38)16S" RELATED [IUPAC:] synonym: "(38)S" RELATED [IUPAC:] synonym: "sulfur, isotope of mass 38" RELATED [ChemIDplus:] synonym: "sulfur-38" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur-38" RELATED [ChEBI:] synonym: "S" RELATED FORMULA [ChEBI:] synonym: "[38S]" RELATED SMILES [ChEBI:] synonym: "InChI=1/S/i1+6" RELATED InChI [ChEBI:] xref: ChemIDplus:15759-21-4 "CAS Registry Number" is_a: CHEBI:26833 [Term] id: CHEBI:27568 name: selenium alt_id: CHEBI:9091 alt_id: CHEBI:26627 synonym: "34Se" RELATED [IUPAC:] synonym: "Se" RELATED [IUPAC:] synonym: "Selen" RELATED [ChemIDplus:] synonym: "selenium" EXACT [ChEBI:] synonym: "selenio" RELATED [ChEBI:] synonym: "selenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenium" EXACT [KEGG COMPOUND:] synonym: "Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se" RELATED InChI [ChEBI:] xref: ChemIDplus:7782-49-2 "CAS Registry Number" xref: WebElements:Se "WebElements" xref: KEGG COMPOUND:7782-49-2 "CAS Registry Number" xref: KEGG COMPOUND:C01529 "KEGG COMPOUND" is_a: CHEBI:33303 relationship: is_part_of CHEBI:26628 is_a: CHEBI:25585 is_a: CHEBI:27027 [Term] id: CHEBI:30452 name: tellurium synonym: "52Te" RELATED [IUPAC:] synonym: "Te" RELATED [IUPAC:] synonym: "Tellur" RELATED [ChEBI:] synonym: "tellure" RELATED [ChEBI:] synonym: "tellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "teluro" RELATED [ChEBI:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te" RELATED InChI [ChEBI:] xref: ChemIDplus:13494-80-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13494-80-9 "CAS Registry Number" xref: Gmelin:16309 "Gmelin Registry Number" xref: WebElements:Te "WebElements" is_a: CHEBI:33303 relationship: is_part_of CHEBI:33305 [Term] id: CHEBI:33313 name: polonium def: "A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia)." [] synonym: "84Po" RELATED [IUPAC:] synonym: "Po" RELATED [IUPAC:] synonym: "polonio" RELATED [ChEBI:] synonym: "polonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po" RELATED InChI [ChEBI:] xref: Gmelin:40435 "Gmelin Registry Number" xref: ChemIDplus:7440-08-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-08-6 "CAS Registry Number" xref: WebElements:Po "WebElements" is_a: CHEBI:33303 is_a: CHEBI:33521 relationship: is_part_of CHEBI:36917 [Term] id: CHEBI:37340 name: polonium-210 def: "The radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium." [] synonym: "(210)84Po" RELATED [IUPAC:] synonym: "(210)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 210" RELATED [ChemIDplus:] synonym: "polonium-210" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[210Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13981-52-7 "CAS Registry Number" xref: Gmelin:76756 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37341 name: polonium-211 def: "The radioactive isotope of polonium with relative atomic mass 210.986637 and half-life of 0.516 s." [] synonym: "(211)84Po" RELATED [IUPAC:] synonym: "(211)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 211" RELATED [ChemIDplus:] synonym: "polonium-211" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[211Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+2" RELATED InChI [ChEBI:] xref: ChemIDplus:15735-83-8 "CAS Registry Number" xref: Gmelin:41683 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37342 name: polonium-212 def: "The radioactive isotope of polonium with relative atomic mass 211.988852 and half-life of 0.299 mus." [] synonym: "(212)84Po" RELATED [IUPAC:] synonym: "(212)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 212" RELATED [ChemIDplus:] synonym: "polonium-212" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[212Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+3" RELATED InChI [ChEBI:] xref: ChemIDplus:15389-34-1 "CAS Registry Number" xref: Gmelin:41677 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37343 name: polonium-213 def: "The radioactive isotope of polonium with relative atomic mass 212.9928425 and half-life of 4.2 mus." [] synonym: "(213)84Po" RELATED [IUPAC:] synonym: "(213)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 213" RELATED [ChemIDplus:] synonym: "polonium-213" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[213Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+4" RELATED InChI [ChEBI:] xref: ChemIDplus:15756-57-7 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37344 name: polonium-214 def: "The radioactive isotope of polonium with relative atomic mass 213.995186 and half-life of 164.3 mus." [] synonym: "(214)84Po" RELATED [IUPAC:] synonym: "(214)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 214" RELATED [ChemIDplus:] synonym: "polonium-214" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[214Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+5" RELATED InChI [ChEBI:] xref: ChemIDplus:15735-67-8 "CAS Registry Number" xref: Gmelin:41679 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37345 name: polonium-215 def: "The radioactive isotope of polonium with relative atomic mass 214.999415 and half-life of 1.781 ms." [] synonym: "(215)84Po" RELATED [IUPAC:] synonym: "(215)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 215" RELATED [ChemIDplus:] synonym: "polonium-215" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[215Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+6" RELATED InChI [ChEBI:] xref: ChemIDplus:15706-52-2 "CAS Registry Number" xref: Gmelin:41680 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37346 name: polonium-216 def: "The radioactive isotope of polonium with relative atomic mass 216.001905 and half-life of 0.145 s." [] synonym: "(216)84Po" RELATED [IUPAC:] synonym: "(216)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 216" RELATED [ChemIDplus:] synonym: "polonium-216" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[216Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+7" RELATED InChI [ChEBI:] xref: ChemIDplus:15756-58-8 "CAS Registry Number" xref: Gmelin:41684 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37347 name: polonium-217 def: "The radioactive isotope of polonium with relative atomic mass 217.006253 and half-life of < 10 s." [] synonym: "(217)84Po" RELATED [IUPAC:] synonym: "(217)Po" RELATED [IUPAC:] synonym: "polonium-217" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[217Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+8" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37348 name: polonium-218 def: "The radioactive isotope of polonium with relative atomic mass 218.008966 and half-life of 3.10 min." [] synonym: "(218)84Po" RELATED [IUPAC:] synonym: "(218)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 218" RELATED [ChemIDplus:] synonym: "polonium-218" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[218Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+9" RELATED InChI [ChEBI:] xref: ChemIDplus:15422-74-9 "CAS Registry Number" xref: Gmelin:41685 "Gmelin Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37350 name: polonium-190 synonym: "(190)84Po" RELATED [IUPAC:] synonym: "(190)Po" RELATED [IUPAC:] synonym: "polonium-190" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[190Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-19" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37351 name: polonium-191 synonym: "(191)84Po" RELATED [IUPAC:] synonym: "(191)Po" RELATED [IUPAC:] synonym: "polonium-191" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[191Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-18" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37352 name: polonium-192 synonym: "(192)84Po" RELATED [IUPAC:] synonym: "(192)Po" RELATED [IUPAC:] synonym: "polonium-192" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[192Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-17" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37353 name: polonium-193 synonym: "(193)84Po" RELATED [IUPAC:] synonym: "(193)Po" RELATED [IUPAC:] synonym: "polonium-193" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[193Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-16" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37354 name: polonium-194 synonym: "(194)84Po" RELATED [IUPAC:] synonym: "(194)Po" RELATED [IUPAC:] synonym: "polonium-194" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[194Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-15" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37355 name: polonium-195 synonym: "(195)84Po" RELATED [IUPAC:] synonym: "(195)Po" RELATED [IUPAC:] synonym: "polonium-195" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[195Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-14" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37356 name: polonium-196 synonym: "(196)84Po" RELATED [IUPAC:] synonym: "(196)Po" RELATED [IUPAC:] synonym: "polonium-196" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[196Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-13" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37357 name: polonium-197 synonym: "(197)84Po" RELATED [ChEBI:] synonym: "(197)Po" RELATED [ChEBI:] synonym: "polonium-197" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[197Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-12" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37358 name: polonium-198 synonym: "(198)84Po" RELATED [IUPAC:] synonym: "(198)Po" RELATED [IUPAC:] synonym: "polonium-198" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[198Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-11" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37359 name: polonium-199 synonym: "(199)84Po" RELATED [IUPAC:] synonym: "(199)Po" RELATED [IUPAC:] synonym: "polonium-199" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[199Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-10" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37360 name: polonium-200 synonym: "(200)84Po" RELATED [IUPAC:] synonym: "(200)Po" RELATED [IUPAC:] synonym: "polonium-200" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[200Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-9" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37361 name: polonium-201 synonym: "(201)84Po" RELATED [IUPAC:] synonym: "(201)Po" RELATED [IUPAC:] synonym: "polonium-201" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[201Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-8" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37362 name: polonium-202 synonym: "(202)84Po" RELATED [IUPAC:] synonym: "(202)Po" RELATED [IUPAC:] synonym: "polonium-202" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[202Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-7" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37363 name: polonium-203 def: "The radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min." [] synonym: "(203)84Po" RELATED [IUPAC:] synonym: "(203)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 203" RELATED [ChemIDplus:] synonym: "polonium-203" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[203Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-6" RELATED InChI [ChEBI:] xref: ChemIDplus:16729-74-1 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37364 name: polonium-204 synonym: "(204)84Po" RELATED [IUPAC:] synonym: "(204)Po" RELATED [IUPAC:] synonym: "polonium-204" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[204Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-5" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37365 name: polonium-205 def: "The radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h." [] synonym: "(205)84Po" RELATED [IUPAC:] synonym: "(205)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 205" RELATED [ChemIDplus:] synonym: "polonium-205" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[205Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-4" RELATED InChI [ChEBI:] xref: ChemIDplus:16729-76-3 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37366 name: polonium-206 def: "The radioactive isotope of polonium with relative atomic mass 205.98047 and half-life of 8.8 days." [] synonym: "(206)84Po" RELATED [IUPAC:] synonym: "(206)Po" RELATED [IUPAC:] synonym: "polonium-206" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[206Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-3" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37367 name: polonium-207 def: "The radioactive isotope of polonium with relative atomic mass 206.981578 and half-life of 5.80 h." [] synonym: "(207)84Po" RELATED [IUPAC:] synonym: "(207)Po" RELATED [IUPAC:] synonym: "polonium, isotope of mass 207" RELATED [ChemIDplus:] synonym: "polonium-207" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[207Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:15720-45-3 "CAS Registry Number" is_a: CHEBI:33313 [Term] id: CHEBI:37368 name: polonium-208 def: "The radioactive isotope of polonium with relative atomic mass 207.98123 and half-life of 2.898 years." [] synonym: "(208)84Po" RELATED [IUPAC:] synonym: "(208)Po" RELATED [IUPAC:] synonym: "polonium-208" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[208Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1-1" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:37369 name: polonium-209 def: "The radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years." [] synonym: "(209)84Po" RELATED [IUPAC:] synonym: "(209)Po" RELATED [IUPAC:] synonym: "polonium-209" EXACT IUPAC_NAME [IUPAC:] synonym: "Po" RELATED FORMULA [ChEBI:] synonym: "[209Po]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Po/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:33313 [Term] id: CHEBI:24473 name: halogens synonym: "Halogene" RELATED [ChEBI:] synonym: "group 17 elements" RELATED [ChEBI:] synonym: "group VII elements" RELATED [ChEBI:] synonym: "halogeno" RELATED [ChEBI:] synonym: "halogenos" RELATED [ChEBI:] synonym: "halogene" RELATED [ChEBI:] synonym: "halogenes" RELATED [ChEBI:] synonym: "halogen" RELATED [IUPAC:] synonym: "halogens" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25585 relationship: is_part_of CHEBI:24471 is_a: CHEBI:33560 [Term] id: CHEBI:22927 name: bromine synonym: "35Br" RELATED [IUPAC:] synonym: "Br" RELATED [ChEBI:] synonym: "Brom" RELATED [ChEBI:] synonym: "brome" RELATED [ChEBI:] synonym: "bromine" EXACT IUPAC_NAME [IUPAC:] synonym: "bromo" RELATED [ChEBI:] synonym: "bromum" RELATED [ChEBI:] synonym: "Br" RELATED FORMULA [ChEBI:] synonym: "[Br]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Br" RELATED InChI [ChEBI:] xref: WebElements:Br "WebElements" is_a: CHEBI:24473 relationship: is_part_of CHEBI:22928 is_a: CHEBI:27027 [Term] id: CHEBI:23116 name: chlorine synonym: "17Cl" RELATED [IUPAC:] synonym: "Chlor" RELATED [ChEBI:] synonym: "Cl" RELATED [IUPAC:] synonym: "chlore" RELATED [ChEBI:] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorum" RELATED [ChEBI:] synonym: "cloro" RELATED [ChEBI:] synonym: "Cl" RELATED FORMULA [ChEBI:] synonym: "[Cl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl" RELATED InChI [ChEBI:] xref: WebElements:Cl "WebElements" is_a: CHEBI:24473 relationship: is_part_of CHEBI:23117 is_a: CHEBI:27027 [Term] id: CHEBI:24061 name: fluorine synonym: "9F" RELATED [IUPAC:] synonym: "F" RELATED [IUPAC:] synonym: "Fluor" RELATED [ChemIDplus:] synonym: "fluor" RELATED [ChEBI:] synonym: "fluor" RELATED [ChEBI:] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorum" RELATED [ChEBI:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[F]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F" RELATED InChI [ChEBI:] xref: ChemIDplus:7782-41-4 "CAS Registry Number" xref: WebElements:F "WebElements" is_a: CHEBI:24473 is_a: CHEBI:27027 relationship: is_part_of CHEBI:24062 [Term] id: CHEBI:36939 name: fluorine-18 def: "The radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min." [] synonym: "(18)9F" RELATED [IUPAC:] synonym: "(18)F" RELATED [IUPAC:] synonym: "fluorine, isotope of mass 18" RELATED [ChemIDplus:] synonym: "fluorine-18" EXACT IUPAC_NAME [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[18F]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:13981-56-1 "CAS Registry Number" is_a: CHEBI:24061 relationship: is_part_of CHEBI:49133 [Term] id: CHEBI:36940 name: fluorine-19 def: "The stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2." [] synonym: "(19)9F" RELATED [IUPAC:] synonym: "(19)F" RELATED [ChEBI:] synonym: "fluorine-19" EXACT IUPAC_NAME [IUPAC:] synonym: "F" RELATED FORMULA [ChEBI:] synonym: "[19F]" RELATED SMILES [ChEBI:] synonym: "InChI=1/F/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:24061 [Term] id: CHEBI:24859 name: iodine synonym: "53I" RELATED [IUPAC:] synonym: "I" RELATED [ChEBI:] synonym: "Iod" RELATED [ChEBI:] synonym: "J" RELATED [ChEBI:] synonym: "Jod" RELATED [ChEBI:] synonym: "iode" RELATED [ChEBI:] synonym: "iodine" EXACT IUPAC_NAME [IUPAC:] synonym: "iodium" RELATED [ChEBI:] synonym: "yodo" RELATED [ChEBI:] synonym: "I" RELATED FORMULA [ChEBI:] synonym: "[I]" RELATED SMILES [ChEBI:] synonym: "InChI=1/I" RELATED InChI [ChEBI:] xref: WebElements:I "WebElements" is_a: CHEBI:24473 is_a: CHEBI:27027 relationship: is_part_of CHEBI:24860 [Term] id: CHEBI:30415 name: astatine synonym: "85At" RELATED [IUPAC:] synonym: "Astat" RELATED [ChEBI:] synonym: "At" RELATED [IUPAC:] synonym: "astate" RELATED [ChEBI:] synonym: "astatine" EXACT IUPAC_NAME [IUPAC:] synonym: "astato" RELATED [ChEBI:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "InChI=1/At" RELATED InChI [ChEBI:] xref: Gmelin:40440 "Gmelin Registry Number" xref: ChemIDplus:7440-68-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" xref: WebElements:At "WebElements" is_a: CHEBI:24473 relationship: is_part_of CHEBI:37138 [Term] id: CHEBI:33296 name: alkali metal molecular entities def: "An alkali metal molecular entity is a molecular entity containing one or more atoms of an alkali metal." [] synonym: "alkali metal molecular entity" RELATED [ChEBI:] is_a: CHEBI:33579 is_a: CHEBI:33674 [Term] id: CHEBI:26712 name: sodium molecular entities synonym: "sodium compounds" RELATED [ChEBI:] synonym: "sodium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:26714 name: sodium salts synonym: "Natriumsalz" RELATED [ChEBI:] synonym: "Natriumsalze" RELATED [ChEBI:] synonym: "sodium salt" RELATED [ChEBI:] is_a: CHEBI:26712 is_a: CHEBI:35479 [Term] id: CHEBI:37586 name: sodium phosphates synonym: "phosphoric acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate" RELATED [ChemIDplus:] synonym: "sodium salt of phosphoric acid" RELATED [ChemIDplus:] xref: ChemIDplus:7632-05-5 "CAS Registry Number" is_a: CHEBI:24838 is_a: CHEBI:26714 [Term] id: CHEBI:37585 name: sodium dihydrogenphosphate synonym: "NaH2PO4" RELATED [IUPAC:] synonym: "monosodium phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, monosodium salt" RELATED [ChemIDplus:] synonym: "sodium dihydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium phosphate monobasic anhydrous" RELATED [ChemIDplus:] synonym: "sodium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "H2NaO4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1/fNa.H2O4P/h;1-2H/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:12533 "Gmelin Registry Number" xref: ChemIDplus:7558-80-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7558-80-7 "CAS Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:34683 name: disodium hydrogenphosphate synonym: "Dibasic sodium phosphate" RELATED [KEGG COMPOUND:] synonym: "Disodium phosphate" RELATED [KEGG COMPOUND:] synonym: "Na2HPO4" RELATED [ChEBI:] synonym: "disodium acid orthophosphate" RELATED [ChemIDplus:] synonym: "disodium hydrogen phosphate" RELATED [NIST Chemistry WebBook:] synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium monohydrogen phosphate" RELATED [ChemIDplus:] synonym: "HNa2O4P" RELATED FORMULA [ChEBI:] synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2/f2Na.HO4P/h;;1H/q2m;-2" RELATED InChI [ChEBI:] xref: Gmelin:33547 "Gmelin Registry Number" xref: ChemIDplus:7558-79-4 "CAS Registry Number" xref: KEGG COMPOUND:7558-79-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7558-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C13558 "KEGG COMPOUND" is_a: CHEBI:37586 [Term] id: CHEBI:37583 name: trisodium phosphate synonym: "Na3PO4" RELATED [IUPAC:] synonym: "Trinatriumphosphat" RELATED [ChemIDplus:] synonym: "phosphoric acid trisodium salt" RELATED [ChemIDplus:] synonym: "sodium orthophosphate" RELATED [ChemIDplus:] synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:] synonym: "sodium phosphate, tribasic" RELATED [ChemIDplus:] synonym: "tertiaeres Natriumphosphat(V)" RELATED [ChEBI:] synonym: "tertiary sodium phosphate" RELATED [ChemIDplus:] synonym: "tribasic sodium orthophosphate" RELATED [ChemIDplus:] synonym: "tribasic sodium phosphate" RELATED [ChemIDplus:] synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Na3O4P" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3/f3Na.O4P/q3m;-3" RELATED InChI [ChEBI:] xref: Gmelin:13228 "Gmelin Registry Number" xref: ChemIDplus:7601-54-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7601-54-9 "CAS Registry Number" is_a: CHEBI:37586 [Term] id: CHEBI:38700 name: organic sodium salts synonym: "organic sodium salt" RELATED [ChEBI:] is_a: CHEBI:26714 is_a: CHEBI:24868 [Term] id: CHEBI:35863 name: monosodium aurothiomalate synonym: "sodium [2-(sulfanyl-kappaS)butanedioato(2-)]aurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4AuNaO4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].OC(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2/fC4H4O4S.Au.Na/h9h,5H;;/q-2;2m" RELATED InChI [ChEBI:] xref: Gmelin:1211734 "Gmelin Registry Number" relationship: is_part_of CHEBI:5516 is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:38699 name: sodium fluoroacetate synonym: "Natriumfluoracetat" RELATED [ChemIDplus:] synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus:] synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium monofluoroacetate" RELATED [ChemIDplus:] synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]C(=O)CF" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1/fC2H2FO2.Na/q-1;m" RELATED InChI [ChEBI:] xref: Beilstein:3915223 "Beilstein Registry Number" xref: Gmelin:470376 "Gmelin Registry Number" xref: ChemIDplus:62-74-8 "CAS Registry Number" is_a: CHEBI:38700 is_a: CHEBI:33288 [Term] id: CHEBI:35864 name: disodium aurothiomalate synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3/fC4H3O4S.Au.2Na/h9h;;;/q-3;3m" RELATED InChI [ChEBI:] xref: Gmelin:1268392 "Gmelin Registry Number" xref: Gmelin:1308855 "Gmelin Registry Number" relationship: is_part_of CHEBI:5516 is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:5516 name: sodium aurothiomalate def: "A variable mixture of the mono- and di-sodium salts of aurothiomalic acid." [] synonym: "Gold sodium thiomalate" RELATED [KEGG DRUG:] synonym: "Myochrysine (TN)" RELATED [KEGG DRUG:] synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:] xref: ChemIDplus:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:12244-57-4 "CAS Registry Number" xref: KEGG DRUG:D00992 "KEGG DRUG" is_a: CHEBI:35842 is_a: CHEBI:33971 is_a: CHEBI:38700 [Term] id: CHEBI:30058 name: sodium dicyanoaurate(1-) synonym: "Na[Au(CN)2]" RELATED [IUPAC:] synonym: "sodium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium dicyanoaurate" RELATED [ChemIDplus:] synonym: "sodium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "sodium gold(I) cyanide" RELATED [ChemIDplus:] synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CN.Au.Na/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] xref: Gmelin:1431729 "Gmelin Registry Number" xref: ChemIDplus:15280-09-8 "CAS Registry Number" is_a: CHEBI:38700 [Term] id: CHEBI:49491 name: dicyanoaurate(1-) alt_id: CHEBI:49489 alt_id: CHEBI:30053 synonym: "GOLD (I) CYANIDE ION" RELATED [MSDchem:] synonym: "[Au(CN)2](-)" RELATED [IUPAC:] synonym: "bis(cyano-kappaC)aurate(1-)" RELATED [ChEBI:] synonym: "dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "dicyanoaurate" RELATED [ChemIDplus:] synonym: "dicyanoaurate(I)" RELATED [IUPAC:] synonym: "C2AuN2" RELATED FORMULA [ChEBI:] synonym: "N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CN.Au/c2*1-2;/q;;-1" RELATED InChI [ChEBI:] xref: MSDchem:AUC "MSDchem" xref: ChemIDplus:14950-87-9 "CAS Registry Number" xref: MolBase:154 "MolBase" xref: Gmelin:2560 "Gmelin Registry Number" is_a: CHEBI:33971 relationship: is_part_of CHEBI:30058 relationship: is_part_of CHEBI:30057 [Term] id: CHEBI:34659 name: sodium cyanotriphenylborate synonym: "Cesignost" RELATED [ChemIDplus:] synonym: "Cyanotriphenylborate" RELATED [KEGG COMPOUND:] synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium (cyano-C)triphenylborate(1-)" RELATED [ChemIDplus:] synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" RELATED [ChEBI:] synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium cyanotriphenylborate(1-)" RELATED [ChemIDplus:] synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].N#C[B-](c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14568-16-2 "CAS Registry Number" xref: KEGG COMPOUND:14568-16-2 "CAS Registry Number" xref: Gmelin:245189 "Gmelin Registry Number" xref: Beilstein:3794683 "Beilstein Registry Number" xref: KEGG COMPOUND:C13721 "KEGG COMPOUND" is_a: CHEBI:38700 [Term] id: CHEBI:32954 name: sodium acetate synonym: "Natriumazetat" RELATED [ChEBI:] synonym: "acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "anhydrous sodium acetate" RELATED [ChemIDplus:] synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium acetate anhydrous" RELATED [ChemIDplus:] synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:127-09-3 "CAS Registry Number" xref: Gmelin:20502 "Gmelin Registry Number" xref: Beilstein:3595639 "Beilstein Registry Number" relationship: is_part_of CHEBI:32138 is_a: CHEBI:38700 [Term] id: CHEBI:39470 name: disodium alpha-D,alpha-D-digalacturonate synonym: "disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H16Na2O13" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1/fC12H16O13.2Na/q-2;2m" RELATED InChI [ChEBI:] xref: Beilstein:39470 "Beilstein Registry Number" is_a: CHEBI:38700 [Term] id: CHEBI:4509 name: diclofenac sodium synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt" RELATED [ChemIDplus:] synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "Allvoran" RELATED BRAND_NAME [DrugBank:] synonym: "Apo-Diclo" RELATED BRAND_NAME [DrugBank:] synonym: "Assaren" RELATED BRAND_NAME [DrugBank:] synonym: "Benfofen" RELATED BRAND_NAME [DrugBank:] synonym: "Delphimix" RELATED BRAND_NAME [DrugBank:] synonym: "Dichlofenac" RELATED BRAND_NAME [DrugBank:] synonym: "Dichronic" RELATED BRAND_NAME [DrugBank:] synonym: "Diclo-Phlogont" RELATED BRAND_NAME [DrugBank:] synonym: "Diclo-Puren" RELATED BRAND_NAME [DrugBank:] synonym: "Diclobenin" RELATED BRAND_NAME [DrugBank:] synonym: "Diclord" RELATED BRAND_NAME [DrugBank:] synonym: "Dicloreum" RELATED BRAND_NAME [DrugBank:] synonym: "Dolobasan" RELATED BRAND_NAME [DrugBank:] synonym: "Duravolten" RELATED BRAND_NAME [DrugBank:] synonym: "Dyloject" RELATED BRAND_NAME [DrugBank:] synonym: "Ecofenac" RELATED BRAND_NAME [DrugBank:] synonym: "Effekton" RELATED BRAND_NAME [DrugBank:] synonym: "Kriplex" RELATED BRAND_NAME [DrugBank:] synonym: "Neriodin" RELATED BRAND_NAME [DrugBank:] synonym: "Novapirina" RELATED BRAND_NAME [DrugBank:] synonym: "Novo-Difenac" RELATED BRAND_NAME [DrugBank:] synonym: "Nu-Diclo" RELATED BRAND_NAME [DrugBank:] synonym: "Pennsaid" RELATED BRAND_NAME [EBI Industry Programme:] synonym: "Primofenac" RELATED BRAND_NAME [DrugBank:] synonym: "Prophenatin" RELATED BRAND_NAME [DrugBank:] synonym: "Rhumalgan" RELATED BRAND_NAME [DrugBank:] synonym: "Solaraze" RELATED BRAND_NAME [EBI Industry Programme:] synonym: "Tsudohmin" RELATED BRAND_NAME [DrugBank:] synonym: "Valetan" RELATED BRAND_NAME [DrugBank:] synonym: "Voldal" RELATED BRAND_NAME [DrugBank:] synonym: "Voltaren" RELATED BRAND_NAME [EBI Industry Programme:] synonym: "Voltarol" RELATED BRAND_NAME [DrugBank:] synonym: "Xenid" RELATED BRAND_NAME [DrugBank:] synonym: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" RELATED [ChemIDplus:] synonym: "sodium diclofenac" RELATED [ChemIDplus:] synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1/fC14H10Cl2NO2.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:15307-79-6 "CAS Registry Number" xref: Beilstein:3581138 "Beilstein Registry Number" xref: KEGG DRUG:D00904 "KEGG DRUG" xref: DrugBank:DB00586 "DrugBank" is_a: CHEBI:38700 [Term] id: CHEBI:8070 name: phenobarbital sodium synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" RELATED [ChemIDplus:] synonym: "Luminal sodium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Phenobarbital sodium salt" RELATED [ChemIDplus:] synonym: "Phenyl-aethyl-barbitursaeure natrium" RELATED [ChemIDplus:] synonym: "Sodium 5-ethyl-5-phenylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium luminal" RELATED [ChemIDplus:] synonym: "Sodium phenobarbital" RELATED [ChemIDplus:] synonym: "Sodium phenobarbitone" RELATED [ChemIDplus:] synonym: "Sodium phenobarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylbarbiturate" RELATED [ChemIDplus:] synonym: "Sodium phenylethylmalonylurea" RELATED [ChemIDplus:] synonym: "phenobarbital sodique" RELATED INN [ChemIDplus:] synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:] synonym: "phenobarbitalum natricum" RELATED INN [ChemIDplus:] synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:] synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:] synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1/fC12H11N2O3.Na/h13H;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:57-30-7 "CAS Registry Number" xref: KEGG DRUG:D00701 "KEGG DRUG" is_a: CHEBI:38700 [Term] id: CHEBI:8069 name: phenobarbital synonym: "5-Ethyl-5-phenylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-Phenyl-5-ethylbarbituric acid" RELATED [ChemIDplus:] synonym: "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:] synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:] synonym: "Luminal" RELATED BRAND_NAME [DrugBank:] synonym: "Phenobarbital" EXACT [KEGG COMPOUND:] synonym: "Phenobarbitol" RELATED [DrugBank:] synonym: "Phenobarbituric Acid" RELATED [DrugBank:] synonym: "Phenylaethylbarbitursaeure" RELATED [ChEBI:] synonym: "Phenylethylbarbiturate" RELATED [DrugBank:] synonym: "Phenylethylbarbituric Acid" RELATED [DrugBank:] synonym: "Phenylethylbarbitursaeure" RELATED [ChEBI:] synonym: "phenobarbital" RELATED INN [ChemIDplus:] synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1(C(=O)NC(=O)NC1=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H" RELATED InChI [ChEBI:] xref: Beilstein:233363 "Beilstein Registry Number" xref: Gmelin:336231 "Gmelin Registry Number" xref: ChemIDplus:50-06-6 "CAS Registry Number" xref: KEGG COMPOUND:50-06-6 "CAS Registry Number" xref: NIST Chemistry WebBook:50-06-6 "CAS Registry Number" xref: KEGG COMPOUND:C07434 "KEGG COMPOUND" xref: KEGG DRUG:D00506 "KEGG DRUG" xref: DrugBank:DB01174 "DrugBank" xref: Patent:DE247952 "Patent" relationship: is_part_of CHEBI:8070 is_a: CHEBI:35623 is_a: CHEBI:35717 [Term] id: CHEBI:6993 name: montelukast sodium synonym: "1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt" RELATED [ChemIDplus:] synonym: "Montair" RELATED BRAND_NAME [DrugBank:] synonym: "Montelukast sodium" EXACT [KEGG COMPOUND:] synonym: "Montelukast sodium salt" RELATED [Patent:] synonym: "Singulair" RELATED BRAND_NAME [ChemIDplus:] synonym: "Singular" RELATED BRAND_NAME [DrugBank:] synonym: "Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate" RELATED [ChemIDplus:] synonym: "sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C35H35ClNNaO3S" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC([O-])=O)c3cccc(\\C=C\\c4ccc5ccc(Cl)cc5n4)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1/fC35H35ClNO3S.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:151767-02-1 "CAS Registry Number" xref: KEGG COMPOUND:151767-02-1 "CAS Registry Number" xref: Beilstein:7612011 "Beilstein Registry Number" xref: KEGG COMPOUND:C07483 "KEGG COMPOUND" xref: Patent:EP1886997 "Patent" is_a: CHEBI:38700 [Term] id: CHEBI:8769 name: rabeprazole sodium synonym: "AcipHex" RELATED BRAND_NAME [DrugBank:] synonym: "Aciphex" RELATED [KEGG DRUG:] synonym: "Pariet" RELATED BRAND_NAME [DrugBank:] synonym: "Rabeprazole sodium" EXACT [KEGG COMPOUND:] synonym: "Sodium rabeprazole" RELATED [KEGG DRUG:] synonym: "sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20N3NaO3S" RELATED FORMULA [ChEBI:] synonym: "C18H20N3O3S.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:117976-90-6 "CAS Registry Number" xref: KEGG COMPOUND:117976-90-6 "CAS Registry Number" xref: Beilstein:7561607 "Beilstein Registry Number" xref: KEGG COMPOUND:C07865 "KEGG COMPOUND" xref: KEGG DRUG:D00724 "KEGG DRUG" is_a: CHEBI:38700 [Term] id: CHEBI:50011 name: Calcofluor White synonym: "4,4'-bis((2-anilino-4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-6-yl)amino)stilbene-2,2'-disulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt" RELATED [ChemIDplus:] synonym: "C.I. 40622" RELATED [ChEBI:] synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" RELATED [ChemIDplus:] synonym: "Calcofluor White LRP" RELATED [ChemIDplus:] synonym: "Calcofluor White M 2R" RELATED [ChemIDplus:] synonym: "Calcofluor White ST" RELATED [ChemIDplus:] synonym: "Cellufluor" RELATED [ChemIDplus:] synonym: "Fluorescent Brightener 28" RELATED [ChemIDplus:] synonym: "disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate" RELATED [ChemIDplus:] synonym: "C40H42N12Na2O10S2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/fC40H42N12O10S2.2Na/h41-44H;;/q-2;2m" RELATED InChI [ChEBI:] xref: ChemIDplus:4193-55-9 "CAS Registry Number" xref: Beilstein:8385272 "Beilstein Registry Number" is_a: CHEBI:38700 [Term] id: CHEBI:50144 name: sodium pyruvate synonym: "Natriumpyruvat" RELATED [ChEBI:] synonym: "pyruvic acid, sodium salt" RELATED [ChemIDplus:] synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].CC(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/fC3H3O3.Na/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:113-24-6 "CAS Registry Number" xref: Beilstein:3568341 "Beilstein Registry Number" xref: Gmelin:97013 "Gmelin Registry Number" is_a: CHEBI:38700 [Term] id: CHEBI:35838 name: sodium coordination entities synonym: "sodium coordination compounds" RELATED [ChEBI:] synonym: "sodium coordination entity" RELATED [ChEBI:] is_a: CHEBI:35837 is_a: CHEBI:26712 [Term] id: CHEBI:30024 name: hexaaquasodium(1+) synonym: "SODIUM ION, 6 WATERS COORDINATED" RELATED [MSDchem:] synonym: "[Na(OH2)6](+)" RELATED [ChEBI:] synonym: "hexaaquasodium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquasodium(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12NaO6" RELATED FORMULA [MSDchem:] synonym: "[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:486146 "Gmelin Registry Number" xref: MSDchem:NA6 "MSDchem" is_a: CHEBI:35838 [Term] id: CHEBI:37246 name: elemental sodium is_a: CHEBI:26712 [Term] id: CHEBI:26217 name: potassium molecular entities synonym: "potassium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:26218 name: potassium salts synonym: "Kaliumsalz" RELATED [ChEBI:] synonym: "Kaliumsalze" RELATED [ChEBI:] synonym: "potassium salt" RELATED [ChEBI:] is_a: CHEBI:26217 is_a: CHEBI:35479 [Term] id: CHEBI:32029 name: potassium acetate synonym: "Kaliumazetat" RELATED [ChEBI:] synonym: "Potassium acetate" EXACT [KEGG COMPOUND:] synonym: "potassium acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3KO2" RELATED FORMULA [ChEBI:] synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.K/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:127-08-2 "CAS Registry Number" xref: KEGG COMPOUND:127-08-2 "CAS Registry Number" xref: NIST Chemistry WebBook:127-08-2 "CAS Registry Number" xref: KEGG COMPOUND:C12554 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:32030 name: potassium bromide synonym: "KBr" RELATED [IUPAC:] synonym: "Kaliumbromid" RELATED [ChEBI:] synonym: "Potassium bromide" EXACT [KEGG COMPOUND:] synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:] synonym: "BrK" RELATED FORMULA [ChEBI:] synonym: "[K+].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrH.K/h1H;/q;+1/p-1/fBr.K/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:7758-02-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7758-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C13198 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:8346 name: potassium iodide synonym: "KI" RELATED [IUPAC:] synonym: "Kaliumiodid" RELATED [ChEBI:] synonym: "Potassium iodide" EXACT [KEGG COMPOUND:] synonym: "potassium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "IK" RELATED FORMULA [ChEBI:] synonym: "K.I" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[I-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HI.K/h1H;/q;+1/p-1/fI.K/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7681-11-0 "CAS Registry Number" xref: KEGG COMPOUND:7681-11-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7681-11-0 "CAS Registry Number" xref: KEGG COMPOUND:C08219 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:32036 name: potassium sulfate synonym: "K2SO4" RELATED [IUPAC:] synonym: "Kaliumsulfat" RELATED [ChEBI:] synonym: "Potassium sulfate" EXACT [KEGG COMPOUND:] synonym: "dipotassium sulfate" RELATED [ChemIDplus:] synonym: "potassium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium sulphate" RELATED [ChEBI:] synonym: "K2O4S" RELATED FORMULA [ChEBI:] synonym: "O4S.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[K+].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2K.O4S/q2m;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:7778-80-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7778-80-5 "CAS Registry Number" xref: KEGG COMPOUND:C13192 "KEGG COMPOUND" is_a: CHEBI:26218 [Term] id: CHEBI:30060 name: potassium hexacyanoferrate(3-) synonym: "K3[Fe(CN)6]" RELATED [IUPAC:] synonym: "Kaliumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "potassium ferricyanide" RELATED [ChemIDplus:] synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "red prussiate" RELATED [ChemIDplus:] synonym: "rotes Blutlaugensalz" RELATED [ChEBI:] synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tripotassium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6FeK3N6" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13746-66-2 "CAS Registry Number" xref: Gmelin:21683 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36296 [Term] id: CHEBI:30059 name: potassium hexacyanoferrate(4-) synonym: "K4[Fe(CN)6]" RELATED [IUPAC:] synonym: "Kaliumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "gelbes Blutlaugensalz" RELATED [ChEBI:] synonym: "potassium ferrocyanide" RELATED [ChemIDplus:] synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6FeK4N6" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13943-58-3 "CAS Registry Number" xref: Gmelin:21495 "Gmelin Registry Number" is_a: CHEBI:26218 is_a: CHEBI:36294 [Term] id: CHEBI:30057 name: potassium dicyanoaurate(1-) synonym: "K[Au(CN)2]" RELATED [IUPAC:] synonym: "monopotassium dicyanoaurate" RELATED [ChemIDplus:] synonym: "potassium bis(cyano-kappaC)aurate(1-)" RELATED [ChemIDplus:] synonym: "potassium dicyanaurate" RELATED [ChemIDplus:] synonym: "potassium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium dicyanoaurate(I)" RELATED [ChemIDplus:] synonym: "C2AuKN2" RELATED FORMULA [ChEBI:] synonym: "[K+].N#C[Au-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CN.Au.K/c2*1-2;;/q;;-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13967-50-5 "CAS Registry Number" xref: Gmelin:37363 "Gmelin Registry Number" xref: Beilstein:6235525 "Beilstein Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:30071 name: potassium tetracyanonickelate(2-) synonym: "K2[Ni(CN)4]" RELATED [IUPAC:] synonym: "dipotassium tetracyanidonickelate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14220-17-8 "CAS Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:49928 name: tetracyanonickelate(2-) alt_id: CHEBI:30025 alt_id: CHEBI:49927 synonym: "(SP-4-1)-tetrakis(cyano-C)nickelate(2-)" RELATED [ChemIDplus:] synonym: "[Ni(CN)4](2-)" RELATED [IUPAC:] synonym: "tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanonickelate" RELATED [ChemIDplus:] synonym: "TETRACYANONICKELATE ION" RELATED [MSDchem:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-2" RELATED InChI [ChEBI:] xref: Gmelin:3181 "Gmelin Registry Number" xref: Gmelin:3182 "Gmelin Registry Number" xref: ChemIDplus:48042-08-6 "CAS Registry Number" xref: MolBase:93 "MolBase" xref: MSDchem:TCN "MSDchem" relationship: is_part_of CHEBI:30071 is_a: CHEBI:35438 [Term] id: CHEBI:30070 name: potassium tetracyanonickelate(4-) synonym: "K4[Ni(CN)4]" RELATED [IUPAC:] synonym: "potassium tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapotassium tetracyanidonickelate" RELATED [IUPAC:] synonym: "C4K4N4Ni" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" RELATED InChI [ChEBI:] is_a: CHEBI:26218 [Term] id: CHEBI:30368 name: tetracyanonickelate(4-) synonym: "[Ni(CN)4](4-)" RELATED [IUPAC:] synonym: "tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidonickelate(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4N4Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-4](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-4" RELATED InChI [ChEBI:] xref: Gmelin:240535 "Gmelin Registry Number" xref: MolBase:42 "MolBase" relationship: is_part_of CHEBI:30070 is_a: CHEBI:35438 [Term] id: CHEBI:35657 name: potassium osmiamate synonym: "K[OsN(O)3]" RELATED [IUPAC:] synonym: "potassium nitridotrioxidoosmate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "KNO3Os" RELATED FORMULA [ChEBI:] synonym: "[K+].[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.N.3O.Os/q+1;;;;-1;" RELATED InChI [ChEBI:] xref: Gmelin:13067 "Gmelin Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:35656 name: osmiamate synonym: "[OsN(O)3](-)" RELATED [IUPAC:] synonym: "nitridotrioxidoosmate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridotrioxidoosmate(VIII)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3Os" RELATED FORMULA [ChEBI:] synonym: "[O-][Os](=O)(=O)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/N.3O.Os/q;;;-1;" RELATED InChI [ChEBI:] xref: Gmelin:26376 "Gmelin Registry Number" relationship: is_part_of CHEBI:35657 is_a: CHEBI:35731 [Term] id: CHEBI:35659 name: potassium pentachloridonitridoosmate(2-) synonym: "K2[OsCl5N]" RELATED [IUPAC:] synonym: "potassium pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium pentachloridonitridoosmate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5K2NOs" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5/f5Cl.2K.N.Os/h5*1h;;;;/q5*-1;2m;;m" RELATED InChI [ChEBI:] xref: Gmelin:36326 "Gmelin Registry Number" is_a: CHEBI:26218 [Term] id: CHEBI:35658 name: pentachloridonitridoosmate(2-) synonym: "[OsCl5N](2-)" RELATED [IUPAC:] synonym: "pentachloridonitridoosmate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridonitridoosmate(VI)" RELATED [IUPAC:] synonym: "Cl5NOs" RELATED FORMULA [ChEBI:] synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5/f5Cl.N.Os/h5*1h;;/q5*-1;;m" RELATED InChI [ChEBI:] xref: Gmelin:325766 "Gmelin Registry Number" relationship: is_part_of CHEBI:35659 is_a: CHEBI:35731 [Term] id: CHEBI:38211 name: potassium bromate synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus:] synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "potassium trioxobromate" RELATED [NIST Chemistry WebBook:] synonym: "BrKO3" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "BrO3.K" RELATED FORMULA [ChemIDplus:] synonym: "[K+].[O-]Br(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1/fBrO3.K/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:15380 "Gmelin Registry Number" xref: ChemIDplus:7758-01-2 "CAS Registry Number" is_a: CHEBI:26218 is_a: CHEBI:22923 [Term] id: CHEBI:4508 name: diclofenac potassium synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" RELATED [ChemIDplus:] synonym: "Cataflam" RELATED BRAND_NAME [DrugBank:] synonym: "potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H10Cl2KNO2" RELATED FORMULA [ChEBI:] synonym: "C14H10Cl2NO2.K" RELATED FORMULA [KEGG DRUG:] synonym: "[K+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1/fC14H10Cl2NO2.K/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:15307-81-0 "CAS Registry Number" xref: Beilstein:6625757 "Beilstein Registry Number" xref: KEGG DRUG:D00903 "KEGG DRUG" xref: DrugBank:DB00586 "DrugBank" is_a: CHEBI:26218 [Term] id: CHEBI:37247 name: elemental potassium is_a: CHEBI:26217 [Term] id: CHEBI:33298 name: lithium molecular entities synonym: "lithium compounds" RELATED [ChEBI:] synonym: "lithium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:35478 name: lithium salts synonym: "Lithiumsalz" RELATED [ChEBI:] synonym: "Lithiumsalze" RELATED [ChEBI:] synonym: "lithium salt" RELATED [ChEBI:] is_a: CHEBI:33298 is_a: CHEBI:35479 [Term] id: CHEBI:30142 name: lithium tetrahydroaluminate synonym: "Li[AlH4]" RELATED [ChEBI:] synonym: "lithium aluminohydride" RELATED [NIST Chemistry WebBook:] synonym: "lithium aluminum hydride" RELATED [ChemIDplus:] synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:] synonym: "lithium tetrahydroaluminate(1-)" RELATED [NIST Chemistry WebBook:] synonym: "AlH4Li" RELATED FORMULA [ChEBI:] synonym: "[Li+].[H][Al-]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.Li.4H/q-1;+1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:13167 "Gmelin Registry Number" xref: ChemIDplus:16853-85-3 "CAS Registry Number" xref: NIST Chemistry WebBook:16853-85-3 "CAS Registry Number" is_a: CHEBI:35478 [Term] id: CHEBI:33978 name: alkali metal hydroxides synonym: "alkali metal base" RELATED [ChEBI:] synonym: "alkali metal bases" RELATED [ChEBI:] is_a: CHEBI:33977 is_a: CHEBI:33296 [Term] id: CHEBI:32035 name: potassium hydroxide synonym: "Aetzkali" RELATED [ChEBI:] synonym: "KOH" RELATED [IUPAC:] synonym: "Kaliumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "Potassium hydroxide" EXACT [KEGG COMPOUND:] synonym: "caustic potash" RELATED [NIST Chemistry WebBook:] synonym: "hydroxyde de potassium" RELATED [NIST Chemistry WebBook:] synonym: "potash lye" RELATED [ChemIDplus:] synonym: "potasse caustique" RELATED [NIST Chemistry WebBook:] synonym: "potassium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HKO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[K+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/K.H2O/h;1H2/q+1;/p-1/fK.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100448 "Gmelin Registry Number" xref: ChemIDplus:1310-58-3 "CAS Registry Number" xref: KEGG COMPOUND:1310-58-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-58-3 "CAS Registry Number" xref: KEGG COMPOUND:C12568 "KEGG COMPOUND" is_a: CHEBI:33978 [Term] id: CHEBI:33979 name: lithium hydroxide synonym: "LiOH" RELATED [IUPAC:] synonym: "Lithiumhydroxid" RELATED [ChEBI:] synonym: "lithium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "lithium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "lithium hydroxide anhydrous" RELATED [ChemIDplus:] synonym: "HLiO" RELATED FORMULA [ChEBI:] synonym: "[Li+].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Li.H2O/h;1H2/q+1;/p-1/fLi.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1310-65-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-65-2 "CAS Registry Number" xref: Gmelin:68415 "Gmelin Registry Number" is_a: CHEBI:33978 [Term] id: CHEBI:32145 name: sodium hydroxide synonym: "Aetznatron" RELATED [ChEBI:] synonym: "NaOH" RELATED [IUPAC:] synonym: "Natriumhydroxid" RELATED [NIST Chemistry WebBook:] synonym: "Sodium hydroxide" EXACT [KEGG COMPOUND:] synonym: "caustic soda" RELATED [NIST Chemistry WebBook:] synonym: "hydroxyde de sodium" RELATED [NIST Chemistry WebBook:] synonym: "soda lye" RELATED [NIST Chemistry WebBook:] synonym: "sodium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "soude caustique" RELATED [ChEBI:] synonym: "HNaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Na.H2O/h;1H2/q+1;/p-1/fNa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1310-73-2 "CAS Registry Number" xref: KEGG COMPOUND:1310-73-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-73-2 "CAS Registry Number" xref: Gmelin:68430 "Gmelin Registry Number" xref: KEGG COMPOUND:C12569 "KEGG COMPOUND" is_a: CHEBI:33978 [Term] id: CHEBI:32108 name: rubidium hydroxide synonym: "EINECS 215-186-0" RELATED [KEGG COMPOUND:] synonym: "RbOH" RELATED [IUPAC:] synonym: "Rubidium hydroxide" EXACT [KEGG COMPOUND:] synonym: "rubidium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "rubidium monohydroxide" RELATED [NIST Chemistry WebBook:] synonym: "HORb" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[Rb+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.Rb/h1H2;/q;+1/p-1/fHO.Rb/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:100502 "Gmelin Registry Number" xref: ChemIDplus:1310-82-3 "CAS Registry Number" xref: KEGG COMPOUND:1310-82-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1310-82-3 "CAS Registry Number" xref: KEGG COMPOUND:C13515 "KEGG COMPOUND" is_a: CHEBI:33978 is_a: CHEBI:37126 [Term] id: CHEBI:33988 name: caesium hydroxide synonym: "CsOH" RELATED [IUPAC:] synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "cesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "cesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "CsHO" RELATED FORMULA [ChEBI:] synonym: "[OH-].[Cs+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cs.H2O/h;1H2/q+1;/p-1/fCs.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100572 "Gmelin Registry Number" xref: ChemIDplus:21351-79-1 "CAS Registry Number" xref: NIST Chemistry WebBook:21351-79-1 "CAS Registry Number" is_a: CHEBI:33978 is_a: CHEBI:37128 [Term] id: CHEBI:35479 name: alkali metal salts synonym: "alkali metal salt" RELATED [ChEBI:] is_a: CHEBI:33296 is_a: CHEBI:24866 [Term] id: CHEBI:35837 name: alkali metal coordination entities synonym: "alkali metal coordination compounds" RELATED [ChEBI:] synonym: "alkali metal coordination entity" RELATED [ChEBI:] is_a: CHEBI:33296 is_a: CHEBI:36562 [Term] id: CHEBI:37126 name: rubidium molecular entities synonym: "rubidium compounds" RELATED [ChEBI:] synonym: "rubidium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:37128 name: caesium molecular entities synonym: "caesium compounds" RELATED [ChEBI:] synonym: "caesium molecular entity" RELATED [ChEBI:] synonym: "cesium compounds" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:37129 name: francium molecular entities synonym: "francium compounds" RELATED [ChEBI:] synonym: "francium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33296 [Term] id: CHEBI:33299 name: alkaline earth molecular entities def: "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal." [] synonym: "alkaline earth compounds" RELATED [ChEBI:] synonym: "alkaline earth molecular entity" RELATED [ChEBI:] synonym: "alkaline-earth compounds" RELATED [ChEBI:] is_a: CHEBI:33579 is_a: CHEBI:33674 [Term] id: CHEBI:22985 name: calcium molecular entities synonym: "calcium compounds" RELATED [ChEBI:] synonym: "calcium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:35155 name: elemental calcium is_a: CHEBI:22985 [Term] id: CHEBI:29320 name: calcium(0) synonym: "Can" RELATED [IUPAC:] synonym: "Ca(0)" RELATED [ChEBI:] synonym: "calcium" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(0)" EXACT [IUPAC:] synonym: "Ca" RELATED FORMULA [ChEBI:] synonym: "[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:] xref: Gmelin:16277 "Gmelin Registry Number" xref: Beilstein:4241647 "Beilstein Registry Number" xref: ChemIDplus:7440-70-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-70-2 "CAS Registry Number" is_a: CHEBI:35155 [Term] id: CHEBI:39124 name: calcium ions synonym: "calcium ion" RELATED [ChEBI:] synonym: "Ca" RELATED FORMULA [ChEBI:] is_a: CHEBI:35155 [Term] id: CHEBI:35150 name: calcium hydroxides is_a: CHEBI:33989 is_a: CHEBI:22985 [Term] id: CHEBI:31341 name: calcium dihydroxide synonym: "Ca(OH)2" RELATED [IUPAC:] synonym: "Calcium hydroxide" RELATED [KEGG COMPOUND:] synonym: "Kalziumhydroxid" RELATED [ChEBI:] synonym: "Loeschkalk" RELATED [ChEBI:] synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "geloeschter Kalk" RELATED [ChEBI:] synonym: "hydralime" RELATED [ChemIDplus:] synonym: "hydrated lime" RELATED [NIST Chemistry WebBook:] synonym: "slaked lime" RELATED [NIST Chemistry WebBook:] synonym: "CaH2O2" RELATED FORMULA [ChEBI:] synonym: "H2CaO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[OH-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2H2O/h;2*1H2/q+2;;/p-2/fCa.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1305-62-0 "CAS Registry Number" xref: KEGG COMPOUND:1305-62-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1305-62-0 "CAS Registry Number" xref: Gmelin:846915 "Gmelin Registry Number" xref: KEGG COMPOUND:C12277 "KEGG COMPOUND" is_a: CHEBI:35150 [Term] id: CHEBI:35111 name: calcium monohydroxide synonym: "CaOH" RELATED [IUPAC:] synonym: "calcium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "calcium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HCaO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.H2O/h;1H2/q+1;/p-1/fCa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100427 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12177-67-2 "CAS Registry Number" is_a: CHEBI:35150 [Term] id: CHEBI:35156 name: calcium salts synonym: "Kalziumsalz" RELATED [ChEBI:] synonym: "Kalziumsalze" RELATED [ChEBI:] synonym: "calcium salt" RELATED [ChEBI:] is_a: CHEBI:22985 is_a: CHEBI:36364 [Term] id: CHEBI:31338 name: calcium dibromide synonym: "CaBr2" RELATED [IUPAC:] synonym: "Calcium bromide" RELATED [KEGG COMPOUND:] synonym: "Kalziumbromid" RELATED [ChEBI:] synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[Br-].[Br-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2BrH.Ca/h2*1H;/q;;+2/p-2/f2Br.Ca/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:7789-41-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-41-5 "CAS Registry Number" xref: KEGG COMPOUND:C13189 "KEGG COMPOUND" is_a: CHEBI:35156 [Term] id: CHEBI:35433 name: calcium bis(dihydrogenphosphate) alt_id: CHEBI:32597 alt_id: CHEBI:34855 synonym: "Ca(H2PO4)2" RELATED [IUPAC:] synonym: "acid calcium phosphate" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogen phosphate)" RELATED [ChemIDplus:] synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium dihydrogen orthophosphate" RELATED [ChemIDplus:] synonym: "calcium superphosphate" RELATED [ChemIDplus:] synonym: "monocalcium orthophosphate" RELATED [ChemIDplus:] synonym: "monocalcium phosphate, monobasic" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "primary calcium phosphate" RELATED [ChemIDplus:] synonym: "Calcium biphosphate" RELATED [KEGG COMPOUND:] synonym: "Monobasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Monocalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2/fCa.2H2O4P/h;2*1-2H/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:7758-23-8 "CAS Registry Number" xref: KEGG COMPOUND:C13556 "KEGG COMPOUND" is_a: CHEBI:35156 [Term] id: CHEBI:32598 name: calcium diphosphate synonym: "Ca2P2O7" RELATED [IUPAC:] synonym: "calcium diphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium pyrophosphate" RELATED [ChEBI:] synonym: "diphosphoric acid, calcium salt (2:1)" RELATED [ChemIDplus:] synonym: "Ca2O7P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4/f2Ca.O7P2/q2m;-4" RELATED InChI [ChEBI:] xref: ChemIDplus:35405-51-7 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:32596 name: calcium hydrogenphosphate synonym: "CaHPO4" RELATED [IUPAC:] synonym: "calcium hydrogen phosphate" RELATED [ChemIDplus:] synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium phosphate dibasic anhydrous" RELATED [ChemIDplus:] synonym: "dibasic calcium phosphate" RELATED [ChemIDplus:] synonym: "monocalcium acid phosphate" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1)" RELATED [ChemIDplus:] synonym: "secondary calcium phosphate" RELATED [ChemIDplus:] synonym: "CaHO4P" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2/fCa.HO4P/h;1H/qm;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7757-93-9 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:4496 name: calcium hydrogenphosphate dihydrate synonym: "CaHPO4.2H2O" RELATED [IUPAC:] synonym: "Dibasic calcium phosphate" RELATED [KEGG COMPOUND:] synonym: "Dibasic calcium phosphate dihydrate" RELATED [KEGG COMPOUND:] synonym: "calcium hydrogenphosphate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium monohydrogen phosphate dihydrate" RELATED [ChemIDplus:] synonym: "phosphoric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "CaH5O6P" RELATED FORMULA [ChEBI:] synonym: "HO4P.2H2O.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.HO4P.2H2O/h;1H;;/qm;-2;;" RELATED InChI [ChEBI:] xref: ChemIDplus:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:7789-77-7 "CAS Registry Number" xref: KEGG COMPOUND:C08135 "KEGG COMPOUND" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:31346 name: calcium sulfate synonym: "CaSO4" RELATED [IUPAC:] synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:] synonym: "Kalziumsulfat" RELATED [ChEBI:] synonym: "anhydrous gypsum" RELATED [NIST Chemistry WebBook:] synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium sulfate, anhydrous" RELATED [NIST Chemistry WebBook:] synonym: "calcium sulphate" RELATED [ChEBI:] synonym: "CaO4S" RELATED FORMULA [ChEBI:] synonym: "O4S.Ca" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ca++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCa.O4S/qm;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:7778-18-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7778-18-9 "CAS Registry Number" xref: KEGG COMPOUND:C13194 "KEGG COMPOUND" is_a: CHEBI:35156 relationship: is_part_of CHEBI:32583 [Term] id: CHEBI:32583 name: calcium sulfate dihydrate synonym: "CaSO4.2H2O" RELATED [IUPAC:] synonym: "calcium sulfate dihydrate" EXACT [IUPAC:] synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium(II) sulfate, dihydrate (1:1:2)" RELATED [ChemIDplus:] synonym: "sulfuric acid, calcium salt (1:1), dihydrate" RELATED [ChemIDplus:] synonym: "sulfuric acid, calcium(2+) salt, dihydrate" RELATED [ChemIDplus:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.O4S.2H2O/qm;-2;;" RELATED InChI [ChEBI:] xref: ChemIDplus:10101-41-4 "CAS Registry Number" xref: Gmelin:7487 "Gmelin Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:48838 name: gypsum synonym: "Gips" RELATED [ChemIDplus:] synonym: "aljez" RELATED [ChEBI:] synonym: "gypse" RELATED [ChEBI:] synonym: "gypsite" RELATED [ChemIDplus:] synonym: "gypsum" EXACT [ChemIDplus:] synonym: "yeso" RELATED [ChEBI:] synonym: "CaH4O6S" RELATED FORMULA [ChEBI:] xref: Gmelin:1279356 "Gmelin Registry Number" xref: ChemIDplus:13397-24-5 "CAS Registry Number" xref: Gmelin:1419737 "Gmelin Registry Number" xref: Gmelin:17420 "Gmelin Registry Number" xref: Gmelin:830889 "Gmelin Registry Number" is_a: CHEBI:32583 [Term] id: CHEBI:48839 name: selenite gypsum is_a: CHEBI:48838 [Term] id: CHEBI:32584 name: calcium sulfate hemihydrate synonym: "2CaSO4.H2O" RELATED [IUPAC:] synonym: "Gipshalbhydrat" RELATED [ChEBI:] synonym: "calcium sulfate--water (2/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium sulphate hemihydrate" RELATED [ChEBI:] synonym: "gypsum hemihydrate" RELATED [ChemIDplus:] synonym: "plaster of Paris" RELATED [ChemIDplus:] synonym: "Ca2H2S2O9" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4/f2Ca.2O4S.H2O/q2m;2*-2;" RELATED InChI [ChEBI:] xref: ChemIDplus:26499-65-0 "CAS Registry Number" is_a: CHEBI:35156 is_a: CHEBI:35505 [Term] id: CHEBI:9679 name: tricalcium bis(phosphate) synonym: "Ca3(PO4)2" RELATED [IUPAC:] synonym: "Calcigenol Simple" RELATED [ChemIDplus:] synonym: "Calcium phosphate tribasic" RELATED [KEGG COMPOUND:] synonym: "Synthos" RELATED [KEGG COMPOUND:] synonym: "Tricalcium phosphate" RELATED [KEGG COMPOUND:] synonym: "calcium orthophosphate" RELATED [ChemIDplus:] synonym: "calcium phosphate" RELATED [ChemIDplus:] synonym: "tertiary calcium phosphate" RELATED [ChemIDplus:] synonym: "tribasic calcium phosphate" RELATED [ChemIDplus:] synonym: "tricalcium bis(phosphate)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricalcium diphosphate" RELATED [ChemIDplus:] synonym: "tricalcium orthophosphate" RELATED [ChemIDplus:] synonym: "Ca3O8P2" RELATED FORMULA [ChEBI:] synonym: "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6/f3Ca.2O4P/q3m;2*-3" RELATED InChI [ChEBI:] xref: ChemIDplus:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:7758-87-4 "CAS Registry Number" xref: KEGG COMPOUND:C08136 "KEGG COMPOUND" is_a: CHEBI:35156 [Term] id: CHEBI:35437 name: calcium difluoride synonym: "CaF2" RELATED [IUPAC:] synonym: "Kalziumdifluorid" RELATED [ChEBI:] synonym: "Kalziumfluorid" RELATED [ChEBI:] synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "calcium fluoride" RELATED [ChemIDplus:] synonym: "fluorite" RELATED [NIST Chemistry WebBook:] synonym: "CaF2" RELATED FORMULA [ChEBI:] synonym: "[F-].[F-].[Ca++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2/fCa.2F/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:18380 "Gmelin Registry Number" xref: ChemIDplus:7789-75-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-75-5 "CAS Registry Number" is_a: CHEBI:35156 [Term] id: CHEBI:46713 name: fluorite synonym: "Flussspat" RELATED [ChEBI:] synonym: "Fluorit" RELATED [ChEBI:] synonym: "fluorspar" RELATED [ChemIDplus:] synonym: "CaF2" RELATED FORMULA [ChEBI:] xref: Gmelin:11252 "Gmelin Registry Number" xref: ChemIDplus:14542-23-5 "CAS Registry Number" is_a: CHEBI:35437 is_a: CHEBI:46714 [Term] id: CHEBI:48232 name: calcium oxides is_a: CHEBI:22985 [Term] id: CHEBI:31344 name: calcium oxide synonym: "Aetzkalk" RELATED [ChEBI:] synonym: "Branntkalk" RELATED [ChEBI:] synonym: "Calcium oxide" EXACT [KEGG COMPOUND:] synonym: "Kalziumoxid" RELATED [ChEBI:] synonym: "Lime" RELATED [KEGG COMPOUND:] synonym: "burnt lime" RELATED [ChemIDplus:] synonym: "calcium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "calcium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "calx" RELATED [NIST Chemistry WebBook:] synonym: "caustic lime" RELATED [NIST Chemistry WebBook:] synonym: "gebrannter Kalk" RELATED [ChEBI:] synonym: "quicklime" RELATED [NIST Chemistry WebBook:] synonym: "CaO" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=[Ca]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.O" RELATED InChI [ChEBI:] xref: ChemIDplus:1305-78-8 "CAS Registry Number" xref: KEGG COMPOUND:1305-78-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1305-78-8 "CAS Registry Number" xref: Gmelin:485425 "Gmelin Registry Number" xref: KEGG COMPOUND:C13140 "KEGG COMPOUND" is_a: CHEBI:48232 [Term] id: CHEBI:48233 name: calcium peroxide synonym: "Calciumperoxid" RELATED [ChEBI:] synonym: "Kalziumperoxid" RELATED [ChEBI:] synonym: "calcium dioxide" RELATED [ChemIDplus:] synonym: "cyc-CaO2" RELATED [NIST Chemistry WebBook:] synonym: "peroxidocalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "CaO2" RELATED FORMULA [ChEBI:] synonym: "O1O[Ca]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.O2/c;1-2/q+2;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:1305-79-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1305-79-9 "CAS Registry Number" xref: Gmelin:674257 "Gmelin Registry Number" is_a: CHEBI:48232 [Term] id: CHEBI:48234 name: calcium diperoxide synonym: "O2CaO2" RELATED [NIST Chemistry WebBook:] synonym: "[Ca(O2)2]" RELATED [IUPAC:] synonym: "calcium superoxide" RELATED [ChemIDplus:] synonym: "diperoxidocalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "CaO4" RELATED FORMULA [ChEBI:] synonym: "O1O[Ca]12OO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:] xref: ChemIDplus:12133-35-6 "CAS Registry Number" xref: NIST Chemistry WebBook:12133-35-6 "CAS Registry Number" is_a: CHEBI:48232 [Term] id: CHEBI:25108 name: magnesium molecular entities synonym: "magnesium compounds" RELATED [ChEBI:] synonym: "magnesium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:33973 name: elemental magnesium is_a: CHEBI:25108 [Term] id: CHEBI:39128 name: magnesium ions is_a: CHEBI:33973 [Term] id: CHEBI:33975 name: magnesium salts is_a: CHEBI:25108 is_a: CHEBI:36364 [Term] id: CHEBI:32599 name: magnesium sulfate synonym: "Magnesiumsulfat" RELATED [ChEBI:] synonym: "MgSO4" RELATED [IUPAC:] synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium sulfate anhydrous" RELATED [ChemIDplus:] synonym: "magnesium sulphate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(II) sulfate" RELATED [NIST Chemistry WebBook:] synonym: "MgO4S" RELATED FORMULA [ChEBI:] synonym: "[Mg++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fMg.O4S/qm;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7487-88-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7487-88-9 "CAS Registry Number" is_a: CHEBI:33975 [Term] id: CHEBI:9254 name: magnesium distearate synonym: "Magnesium stearate" RELATED [KEGG COMPOUND:] synonym: "magnesium dioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium distearate" EXACT [ChemIDplus:] synonym: "magnesium octadecanoate" RELATED [ChemIDplus:] synonym: "2C18H35O2.Mg" RELATED FORMULA [KEGG COMPOUND:] synonym: "C36H70MgO4" RELATED FORMULA [ChEBI:] synonym: "[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2/f2C18H35O2.Mg/q2*-1;m" RELATED InChI [ChEBI:] xref: Beilstein:3919702 "Beilstein Registry Number" xref: ChemIDplus:557-04-0 "CAS Registry Number" xref: KEGG COMPOUND:557-04-0 "CAS Registry Number" xref: Gmelin:777020 "Gmelin Registry Number" xref: KEGG COMPOUND:C13966 "KEGG COMPOUND" is_a: CHEBI:33975 [Term] id: CHEBI:31795 name: magnesium sulfate heptahydrate synonym: "MgSO4.7H2O" RELATED [IUPAC:] synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:] synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium sulphate heptahydrate" RELATED [ChEBI:] synonym: "H14MgO11S" RELATED FORMULA [ChEBI:] synonym: "O4S.Mg.7H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fMg.O4S.7H2O/qm;-2;;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:10034-99-8 "CAS Registry Number" xref: KEGG COMPOUND:10034-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C12505 "KEGG COMPOUND" is_a: CHEBI:33975 is_a: CHEBI:35505 [Term] id: CHEBI:33976 name: magnesium coordination entities synonym: "magnesium coordination compounds" RELATED [ChEBI:] synonym: "magnesium coordination entity" RELATED [ChEBI:] is_a: CHEBI:25108 is_a: CHEBI:35217 [Term] id: CHEBI:30032 name: hexaaquamagnesium(2+) synonym: "MAGNESIUM ION, 6 WATERS COORDINATED" RELATED [MSDchem:] synonym: "[Mg(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquamagnesium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquamagnesium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12MgO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mg++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: MolBase:12 "MolBase" xref: MSDchem:MO6 "MSDchem" is_a: CHEBI:33976 [Term] id: CHEBI:30617 name: MgATP(2-) synonym: "(adenosine 5'-triphosphato)magnesium(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mg(atp)(2-)" RELATED [IUPAC:] synonym: "[MgATP](2-)" RELATED [ChEBI:] synonym: "C10H12MgN5O13P3" RELATED FORMULA [ChEBI:] synonym: "[Mg++].Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1/fC10H12N5O13P3.Mg/h11H2;/q-4;m" RELATED InChI [ChEBI:] xref: Beilstein:6765749 "Beilstein Registry Number" is_a: CHEBI:33976 [Term] id: CHEBI:33174 name: tetrafluoromagnesate(2-) synonym: "MgF4(2-)" RELATED [ChEBI:] synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [MSDchem:] synonym: "[MgF4](2-)" RELATED [ChEBI:] synonym: "tetrafluoridomagnesate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mg/h4*1H;/q;;;;+2/p-4/f4F.Mg/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:323671 "Gmelin Registry Number" xref: MSDchem:MF4 "MSDchem" is_a: CHEBI:33976 [Term] id: CHEBI:49739 name: trifluoromagnesate(1-) alt_id: CHEBI:33175 alt_id: CHEBI:49738 synonym: "MgF3(-)" RELATED [ChEBI:] synonym: "[MgF3](-)" RELATED [ChEBI:] synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIFLUOROMAGNESATE" RELATED [MSDchem:] synonym: "F3Mg" RELATED FORMULA [ChEBI:] synonym: "F[Mg-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Mg/h3*1H;/q;;;+2/p-3/f3F.Mg/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:323325 "Gmelin Registry Number" xref: MSDchem:MGF "MSDchem" is_a: CHEBI:33976 [Term] id: CHEBI:35149 name: magnesium hydroxides is_a: CHEBI:25108 is_a: CHEBI:33989 [Term] id: CHEBI:6637 name: magnesium dihydroxide synonym: "Magnesia, [Milk of]" RELATED [KEGG COMPOUND:] synonym: "Magnesium hydroxide" RELATED [KEGG COMPOUND:] synonym: "Magnesiumhydroxid" RELATED [ChEBI:] synonym: "Mg(OH)2" RELATED [IUPAC:] synonym: "magnesium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium hydrate" RELATED [NIST Chemistry WebBook:] synonym: "magnesium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "milk of magnesia" RELATED [NIST Chemistry WebBook:] synonym: "H2MgO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[OH-].[OH-].[Mg++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.2H2O/h;2*1H2/q+2;;/p-2/fMg.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1309-42-8 "CAS Registry Number" xref: KEGG COMPOUND:1309-42-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1309-42-8 "CAS Registry Number" xref: Gmelin:485572 "Gmelin Registry Number" xref: KEGG COMPOUND:C07876 "KEGG COMPOUND" is_a: CHEBI:35149 [Term] id: CHEBI:35110 name: magnesium monohydroxide synonym: "MgOH" RELATED [IUPAC:] synonym: "magnesium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "magnesium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "magnesium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HMgO" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Mg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mg.H2O/h;1H2/q+1;/p-1/fMg.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100396 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12141-11-6 "CAS Registry Number" is_a: CHEBI:35149 [Term] id: CHEBI:33780 name: beryllium molecular entities synonym: "beryllium compounds" RELATED [ChEBI:] synonym: "beryllium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:33784 name: elemental beryllium is_a: CHEBI:33780 [Term] id: CHEBI:33783 name: beryllium(0) synonym: "Ben" RELATED [IUPAC:] synonym: "Be(0)" RELATED [ChEBI:] synonym: "beryllium" RELATED [ChemIDplus:] synonym: "beryllium metal" RELATED [ChemIDplus:] synonym: "beryllium metallic" RELATED [ChemIDplus:] synonym: "Be" RELATED FORMULA [ChEBI:] synonym: "[Be]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-41-7 "CAS Registry Number" is_a: CHEBI:33784 [Term] id: CHEBI:33782 name: beryllium coordination entities synonym: "beryllium coordination compounds" RELATED [ChEBI:] synonym: "beryllium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33780 is_a: CHEBI:35217 [Term] id: CHEBI:30497 name: tetrafluoroberyllate(2-) synonym: "BERYLLIUM TETRAFLUORIDE ION" RELATED [MSDchem:] synonym: "BeF4(2-)" RELATED [IUPAC:] synonym: "[BeF4](2-)" RELATED [ChEBI:] synonym: "tetrafluoridoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroberyllate(2-)" EXACT [IUPAC:] synonym: "BeF4" RELATED FORMULA [ChEBI:] synonym: "F[Be--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.4FH/h;4*1H/q+2;;;;/p-4/fBe.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:2035 "Gmelin Registry Number" xref: MSDchem:BF4 "MSDchem" is_a: CHEBI:33782 [Term] id: CHEBI:30498 name: trifluoroberyllate(1-) synonym: "BERYLLIUM TRIFLUORIDE ION" RELATED [MSDchem:] synonym: "BeF3(-)" RELATED [IUPAC:] synonym: "[BeF3](-)" RELATED [ChEBI:] synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroberyllate(1-)" EXACT [IUPAC:] synonym: "BeF3" RELATED FORMULA [ChEBI:] synonym: "F[Be-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.3FH/h;3*1H/q+2;;;/p-3" RELATED InChI [ChEBI:] xref: Gmelin:1520 "Gmelin Registry Number" xref: ChemIDplus:19181-26-1 "CAS Registry Number" xref: MSDchem:BEF "MSDchem" is_a: CHEBI:33782 [Term] id: CHEBI:30499 name: tetrahydroxoberyllate(2-) synonym: "Be(OH)4(2-)" RELATED [IUPAC:] synonym: "[Be(OH)4](2-)" RELATED [MolBase:] synonym: "tetrahydroxidoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH4O4" RELATED FORMULA [ChEBI:] synonym: "O[Be--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;/p-4/fBe.4HO/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:323726 "Gmelin Registry Number" xref: MolBase:806 "MolBase" is_a: CHEBI:33782 [Term] id: CHEBI:30500 name: tetraaquaberyllium(2+) synonym: "[Be(OH2)4](2+)" RELATED [MolBase:] synonym: "tetraaquaberyllium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H8BeO4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Be++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] xref: Gmelin:25942 "Gmelin Registry Number" xref: MolBase:9 "MolBase" is_a: CHEBI:33782 [Term] id: CHEBI:33989 name: alkaline earth hydroxides synonym: "alkaline earth base" RELATED [ChEBI:] synonym: "alkaline earth bases" RELATED [ChEBI:] synonym: "alkaline-earth bases" RELATED [ChEBI:] synonym: "alkaline-earth hydroxides" RELATED [ChEBI:] is_a: CHEBI:33977 is_a: CHEBI:33299 [Term] id: CHEBI:35151 name: beryllium hydroxides is_a: CHEBI:33989 [Term] id: CHEBI:35102 name: beryllium dihydroxide synonym: "Be(OH)2" RELATED [IUPAC:] synonym: "beryllium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "beryllium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BeH2O2" RELATED FORMULA [ChEBI:] synonym: "[Be++].[OH-].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.2H2O/h;2*1H2/q+2;;/p-2/fBe.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:1024 "Gmelin Registry Number" xref: ChemIDplus:13327-32-7 "CAS Registry Number" xref: NIST Chemistry WebBook:13327-32-7 "CAS Registry Number" is_a: CHEBI:35151 [Term] id: CHEBI:35103 name: beryllium monohydroxide synonym: "BeOH" RELATED [IUPAC:] synonym: "beryllium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "beryllium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "beryllium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BeHO" RELATED FORMULA [ChEBI:] synonym: "[Be]O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Be.H2O/h;1H2/q+1;/p-1/fBe.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100404 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20768-68-7 "CAS Registry Number" is_a: CHEBI:35151 [Term] id: CHEBI:35152 name: barium hydroxides is_a: CHEBI:33989 [Term] id: CHEBI:32592 name: barium dihydroxide synonym: "Aetzbaryt" RELATED [ChEBI:] synonym: "Ba(OH)2" RELATED [IUPAC:] synonym: "Bariumhydroxid" RELATED [ChEBI:] synonym: "barium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium hydroxide lime" RELATED [ChemIDplus:] synonym: "barium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "caustic baryta" RELATED [NIST Chemistry WebBook:] synonym: "BaH2O2" RELATED FORMULA [ChEBI:] synonym: "[OH-].[OH-].[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba.2H2O/h;2*1H2/q+2;;/p-2/fBa.2HO/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:17194-00-2 "CAS Registry Number" xref: NIST Chemistry WebBook:17194-00-2 "CAS Registry Number" xref: Gmelin:846955 "Gmelin Registry Number" is_a: CHEBI:35152 [Term] id: CHEBI:35112 name: barium monohydroxide synonym: "BaOH" RELATED [IUPAC:] synonym: "barium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "barium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "BaHO" RELATED FORMULA [ChEBI:] synonym: "O[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba.H2O/h;1H2/q+1;/p-1/fBa.HO/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:100605 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12009-08-4 "CAS Registry Number" is_a: CHEBI:35152 [Term] id: CHEBI:35153 name: strontium hydroxides is_a: CHEBI:33989 is_a: CHEBI:37131 [Term] id: CHEBI:35105 name: strontium dihydroxide synonym: "Sr(OH)2" RELATED [IUPAC:] synonym: "strontium dihydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "strontium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2Sr" RELATED FORMULA [ChEBI:] synonym: "[OH-].[OH-].[Sr++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.Sr/h2*1H2;/q;;+2/p-2/f2HO.Sr/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:18480-07-4 "CAS Registry Number" xref: NIST Chemistry WebBook:18480-07-4 "CAS Registry Number" xref: Gmelin:847042 "Gmelin Registry Number" is_a: CHEBI:35153 [Term] id: CHEBI:35109 name: strontium monohydroxide synonym: "SrOH" RELATED [IUPAC:] synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "strontium monohydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HOSr" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "O[Sr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.Sr/h1H2;/q;+1/p-1/fHO.Sr/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: Gmelin:100506 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12141-14-9 "CAS Registry Number" is_a: CHEBI:35153 [Term] id: CHEBI:35217 name: alkaline earth coordination entities synonym: "alkaline earth coordination compounds" RELATED [ChEBI:] synonym: "alkaline earth coordination entity" RELATED [ChEBI:] is_a: CHEBI:33299 is_a: CHEBI:36562 [Term] id: CHEBI:50132 name: calcium coordination entities synonym: "calcium coordination entity" RELATED [ChEBI:] is_a: CHEBI:35217 [Term] id: CHEBI:32581 name: hexaaquacalcium(2+) synonym: "CALCIUM ION, 6 WATERS COORDINATED" RELATED [MSDchem:] synonym: "[Ca(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CaH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: MolBase:11 "MolBase" xref: MSDchem:OC6 "MSDchem" is_a: CHEBI:50132 [Term] id: CHEBI:30035 name: heptaaquacalcium(2+) synonym: "CALCIUM ION, 7 WATERS COORDINATED" RELATED [MSDchem:] synonym: "[Ca(OH2)7](2+)" RELATED [ChEBI:] synonym: "heptaaquacalcium" EXACT IUPAC_NAME [IUPAC:] synonym: "heptaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CaH14O7" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ca.7H2O/h;7*1H2/q+2;;;;;;;" RELATED InChI [ChEBI:] xref: MSDchem:OC7 "MSDchem" is_a: CHEBI:50132 [Term] id: CHEBI:36364 name: alkaline earth salts synonym: "alkaline earth salt" RELATED [ChEBI:] is_a: CHEBI:33299 is_a: CHEBI:24866 [Term] id: CHEBI:36384 name: strontium salts synonym: "Strontiumsalz" RELATED [ChEBI:] synonym: "Strontiumsalze" RELATED [ChEBI:] synonym: "strontium salt" RELATED [ChEBI:] is_a: CHEBI:36364 is_a: CHEBI:37131 [Term] id: CHEBI:36385 name: strontium dichloride hexahydrate synonym: "SrCl2.6H2O" RELATED [IUPAC:] synonym: "strontium chloride hexahydrate" RELATED [ChemIDplus:] synonym: "strontium dichloride hexahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "strontium dichloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2H12O6Sr" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2/f2Cl.6H2O.Sr/h2*1h;;;;;;;/q2*-1;;;;;;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:10025-70-4 "CAS Registry Number" is_a: CHEBI:36384 [Term] id: CHEBI:37131 name: strontium molecular entities synonym: "strontium compounds" RELATED [ChEBI:] synonym: "strontium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:39131 name: elemental strontium is_a: CHEBI:37131 [Term] id: CHEBI:39130 name: strontium ions synonym: "strontium ion" RELATED [ChEBI:] synonym: "Sr" RELATED FORMULA [ChEBI:] is_a: CHEBI:39131 [Term] id: CHEBI:37133 name: barium molecular entities synonym: "barium compounds" RELATED [ChEBI:] synonym: "barium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:32590 name: barium sulfide synonym: "BaS" RELATED [IUPAC:] synonym: "Bariumsulfid" RELATED [ChEBI:] synonym: "[BaS]" RELATED [MolBase:] synonym: "barium sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "barium sulphide" RELATED [ChEBI:] synonym: "BaS" RELATED FORMULA [ChEBI:] synonym: "[S--].[Ba++]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba.S/q+2;-2" RELATED InChI [ChEBI:] xref: Gmelin:13627 "Gmelin Registry Number" xref: ChemIDplus:21109-95-5 "CAS Registry Number" xref: NIST Chemistry WebBook:21109-95-5 "CAS Registry Number" xref: MolBase:596 "MolBase" is_a: CHEBI:37133 is_a: CHEBI:46718 [Term] id: CHEBI:37134 name: elemental barium is_a: CHEBI:37133 [Term] id: CHEBI:32595 name: barium(0) synonym: "Ban" RELATED [IUPAC:] synonym: "Ba(0)" RELATED [ChEBI:] synonym: "barium" EXACT IUPAC_NAME [IUPAC:] synonym: "barium(0)" EXACT [IUPAC:] synonym: "Ba" RELATED FORMULA [ChEBI:] synonym: "[Ba]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-39-3 "CAS Registry Number" is_a: CHEBI:37134 [Term] id: CHEBI:39126 name: barium ions synonym: "barium ion" RELATED [ChEBI:] synonym: "Ba" RELATED FORMULA [ChEBI:] is_a: CHEBI:37134 [Term] id: CHEBI:37201 name: radium molecular entities synonym: "radium compounds" RELATED [ChEBI:] synonym: "radium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33299 [Term] id: CHEBI:33583 name: noble gas molecular entities synonym: "noble gas compounds" RELATED [ChEBI:] synonym: "noble gas molecular entity" RELATED [ChEBI:] is_a: CHEBI:33579 [Term] id: CHEBI:33679 name: helium molecular entities synonym: "helium compounds" RELATED [ChEBI:] synonym: "helium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33674 is_a: CHEBI:33583 [Term] id: CHEBI:33680 name: elemental helium is_a: CHEBI:33679 [Term] id: CHEBI:33687 name: diatomic helium synonym: "He2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33680 [Term] id: CHEBI:33685 name: dihelium synonym: "He2" RELATED [IUPAC:] synonym: "dihelium" EXACT IUPAC_NAME [IUPAC:] synonym: "helium dimer" RELATED [NIST Chemistry WebBook:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He2/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12184-98-4 "CAS Registry Number" xref: Gmelin:48 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33682 name: dihelium(1+) synonym: "He2(+)" RELATED [IUPAC:] synonym: "[He2](+)" RELATED [ChEBI:] synonym: "dihelium cation" RELATED [ChEBI:] synonym: "dihelium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:49 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33684 name: dihelium(2+) synonym: "He2(2+)" RELATED [IUPAC:] synonym: "[He2](2+)" RELATED [ChEBI:] synonym: "dihelium dication" RELATED [ChEBI:] synonym: "dihelium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He+][He+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He2/c1-2/q+2" RELATED InChI [ChEBI:] xref: Gmelin:50 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:33686 name: dihelide(1-) synonym: "He2(-)" RELATED [ChEBI:] synonym: "[He2](-)" RELATED [ChEBI:] synonym: "dihelide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "He2" RELATED FORMULA [ChEBI:] synonym: "[He][He-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/He2/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:141165 "Gmelin Registry Number" is_a: CHEBI:33687 [Term] id: CHEBI:36907 name: neon molecular entities synonym: "neon compounds" RELATED [ChEBI:] synonym: "neon molecular entity" RELATED [ChEBI:] is_a: CHEBI:33583 [Term] id: CHEBI:49995 name: elemental neon is_a: CHEBI:36907 [Term] id: CHEBI:36908 name: argon molecular entities synonym: "argon compounds" RELATED [ChEBI:] synonym: "argon molecular entity" RELATED [ChEBI:] is_a: CHEBI:33583 [Term] id: CHEBI:49991 name: elemental argon is_a: CHEBI:36908 [Term] id: CHEBI:36909 name: krypton molecular entities synonym: "krypton compounds" RELATED [ChEBI:] synonym: "krypton molecular entity" RELATED [ChEBI:] is_a: CHEBI:33583 [Term] id: CHEBI:49986 name: elemental krypton is_a: CHEBI:36909 [Term] id: CHEBI:36910 name: xenon molecular entities synonym: "xenon compounds" RELATED [ChEBI:] synonym: "xenon molecular entity" RELATED [ChEBI:] is_a: CHEBI:33583 [Term] id: CHEBI:49984 name: elemental xenon is_a: CHEBI:36910 [Term] id: CHEBI:50000 name: tetraxenonogold(2+) synonym: "[AuXe4](2+)" RELATED [IUPAC:] synonym: "tetraxenonidogold(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuXe4" RELATED FORMULA [ChEBI:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4Xe/q+2;;;;" RELATED InChI [ChEBI:] xref: Gmelin:1524944 "Gmelin Registry Number" xref: Gmelin:1818633 "Gmelin Registry Number" is_a: CHEBI:33971 is_a: CHEBI:36910 relationship: is_part_of CHEBI:50001 [Term] id: CHEBI:50001 name: tetraxenonogold bis(undecafluorodiantimonate) synonym: "[AuXe4](Sb2F11)2" RELATED [IUPAC:] synonym: "tetraxenonidogold(2+) bis[mu-fluorido-bis(pentafluoridoantimonate)]" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF22Sb4Xe4" RELATED FORMULA [ChEBI:] synonym: "[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20/fAu.22F.4Sb.4Xe/h;20*1h;;;;;;;;;;/qm;20*-1;6m;;;;" RELATED InChI [ChEBI:] xref: Gmelin:1820063 "Gmelin Registry Number" xref: Gmelin:1820159 "Gmelin Registry Number" is_a: CHEBI:36910 [Term] id: CHEBI:50002 name: undecafluorodiantimonate(1-) synonym: "mu-fluorido-bis(pentafluoridoantimonate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[(SbF5)2(mu-F)](-)" RELATED [IUPAC:] synonym: "[F5Sb-F-SbF5](-)" RELATED [ChEBI:] synonym: "[Sb2F11](-)" RELATED [IUPAC:] synonym: "undecafluorodiantimonate(V)" RELATED [ChEBI:] synonym: "F11Sb2" RELATED FORMULA [ChEBI:] synonym: "F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10/f11F.2Sb/h10*1h;;;/q10*-1;3m" RELATED InChI [ChEBI:] xref: Gmelin:306428 "Gmelin Registry Number" relationship: is_part_of CHEBI:50001 is_a: CHEBI:50007 [Term] id: CHEBI:36911 name: radon molecular entities synonym: "radon compounds" RELATED [ChEBI:] synonym: "radon molecular entity" RELATED [ChEBI:] is_a: CHEBI:33583 [Term] id: CHEBI:33675 name: p-block molecular entities def: "A p-block molecular entity is a molecular entity containing one or more atoms of a p-block element." [] synonym: "p-block compounds" RELATED [ChEBI:] synonym: "p-block molecular entitiy" RELATED [ChEBI:] is_a: CHEBI:33579 [Term] id: CHEBI:33581 name: boron group molecular entities synonym: "boron group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33675 [Term] id: CHEBI:22916 name: boron molecular entities synonym: "boron compounds" RELATED [ChEBI:] synonym: "boron molecular entity" RELATED [ChEBI:] is_a: CHEBI:33581 [Term] id: CHEBI:33145 name: boron oxoacids synonym: "boron oxoacid" RELATED [ChEBI:] synonym: "oxoacids of boron" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:22916 [Term] id: CHEBI:33118 name: boric acid alt_id: CHEBI:31299 alt_id: CHEBI:41248 alt_id: CHEBI:22911 synonym: "Boric acid" EXACT [KEGG COMPOUND:] synonym: "BORIC ACID" EXACT [MSDchem:] synonym: "B(OH)3" RELATED [NIST Chemistry WebBook:] synonym: "H3BO3" RELATED [IUPAC:] synonym: "[B(OH)3]" RELATED [MolBase:] synonym: "boric acid" EXACT [IUPAC:] synonym: "boron trihydroxide" RELATED [NIST Chemistry WebBook:] synonym: "orthoboric acid" RELATED [NIST Chemistry WebBook:] synonym: "trihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OB(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] xref: MolBase:1644 "MolBase" xref: KEGG COMPOUND:10043-35-3 "CAS Registry Number" xref: KEGG COMPOUND:C12486 "KEGG COMPOUND" xref: MSDchem:BO3 "MSDchem" xref: ChemIDplus:10043-35-3 "CAS Registry Number" xref: NIST Chemistry WebBook:10043-35-3 "CAS Registry Number" xref: ChemIDplus:11113-50-1 "CAS Registry Number" xref: Gmelin:1585 "Gmelin Registry Number" is_a: CHEBI:33145 relationship: is_conjugate_acid_of CHEBI:29254 [Term] id: CHEBI:22910 name: borates def: "Salts and esters of boric acid." [] synonym: "Borat" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:33118 [Term] id: CHEBI:38908 name: borate salts synonym: "Boratsalze" RELATED [ChEBI:] synonym: "borate salt" RELATED [ChEBI:] is_a: CHEBI:22910 [Term] id: CHEBI:38909 name: trisodium borate synonym: "Na3BO3" RELATED [IUPAC:] synonym: "Natriumborat" RELATED [ChEBI:] synonym: "sodium borate" RELATED [ChEBI:] synonym: "trisodium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "BNa3O3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO3.3Na/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] xref: Gmelin:117865 "Gmelin Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38910 name: trilithium borate synonym: "Li3BO3" RELATED [IUPAC:] synonym: "lithium borate" RELATED [ChemIDplus:] synonym: "trilithium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "BLi3O3" RELATED FORMULA [ChEBI:] synonym: "[Li+].[Li+].[Li+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO3.3Li/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:1303-94-2 "CAS Registry Number" xref: Gmelin:98036 "Gmelin Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38911 name: tripotassium borate synonym: "K3BO3" RELATED [IUPAC:] synonym: "boric acid, potassium salt" RELATED [ChemIDplus:] synonym: "potassium borate" RELATED [ChemIDplus:] synonym: "tripotassium borate" EXACT IUPAC_NAME [IUPAC:] synonym: "BK3O3" RELATED FORMULA [ChEBI:] synonym: "[K+].[K+].[K+].[O-]B([O-])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO3.3K/c2-1(3)4;;;/q-3;3*+1" RELATED InChI [ChEBI:] xref: Gmelin:118954 "Gmelin Registry Number" xref: ChemIDplus:12712-38-8 "CAS Registry Number" is_a: CHEBI:38908 [Term] id: CHEBI:38915 name: borate esters def: "Esters of boric acid." [] synonym: "borate ester" RELATED [ChEBI:] is_a: CHEBI:22910 [Term] id: CHEBI:38913 name: trimethyl borate synonym: "(MeO)3B" RELATED [NIST Chemistry WebBook:] synonym: "B(OCH3)3" RELATED [NIST Chemistry WebBook:] synonym: "B(OMe)3" RELATED [IUPAC:] synonym: "Borsaeuretrimethylester" RELATED [ChEBI:] synonym: "Trimethylborat" RELATED [ChEBI:] synonym: "boric acid, trimethyl ester" RELATED [ChemIDplus:] synonym: "trimethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "trimethoxyboron" RELATED [ChemIDplus:] synonym: "trimethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9BO3" RELATED FORMULA [ChEBI:] synonym: "COB(OC)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:121-43-7 "CAS Registry Number" xref: NIST Chemistry WebBook:121-43-7 "CAS Registry Number" xref: Beilstein:1697939 "Beilstein Registry Number" xref: Gmelin:2551 "Gmelin Registry Number" is_a: CHEBI:38915 [Term] id: CHEBI:38916 name: triethyl borate synonym: "B(OC2H5)3" RELATED [NIST Chemistry WebBook:] synonym: "B(OEt)3" RELATED [IUPAC:] synonym: "Borsaeuretriethylester" RELATED [ChEBI:] synonym: "Triethylborat" RELATED [ChEBI:] synonym: "boric acid, triethyl ester" RELATED [NIST Chemistry WebBook:] synonym: "boron triethoxide" RELATED [ChemIDplus:] synonym: "triethoxyborane" RELATED [NIST Chemistry WebBook:] synonym: "triethoxyboron" RELATED [ChemIDplus:] synonym: "triethyl borate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15BO3" RELATED FORMULA [ChEBI:] synonym: "CCOB(OCC)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:150-46-9 "CAS Registry Number" xref: NIST Chemistry WebBook:150-46-9 "CAS Registry Number" xref: ChemIDplus:1699052 "Beilstein Registry Number" xref: Gmelin:50185 "Gmelin Registry Number" is_a: CHEBI:38915 [Term] id: CHEBI:30174 name: perboric acid synonym: "H2B2(O2)2(OH)4" RELATED [IUPAC:] synonym: "H2[(OH)2B(mu-OO)2B(OH)2]" RELATED [ChEBI:] synonym: "dihydrogen tetrahydroxo-di-mu-peroxo-diborate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)" EXACT IUPAC_NAME [IUPAC:] synonym: "perboric acid" EXACT [IUPAC:] synonym: "tetrahydroxo-di-(mu-peroxo)diboric(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H6B2O8" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2" RELATED InChI [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:30172 name: metaboric acid synonym: "(HBO2)n" RELATED [IUPAC:] synonym: "-(-B(OH)O-)-n" RELATED [IUPAC:] synonym: "catena-poly[hydroxidoboron-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "boron oxide hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "metaboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BHO2" RELATED FORMULA [ChEBI:] xref: Gmelin:121829 "Gmelin Registry Number" xref: NIST Chemistry WebBook:13460-50-9 "CAS Registry Number" is_a: CHEBI:33145 [Term] id: CHEBI:38269 name: boronic acids def: "Compounds having the structure RB(OH)2." [] synonym: "boronic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "OB(O)[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:38267 name: boronic acid synonym: "BH(OH)2" RELATED [IUPAC:] synonym: "boronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyborane" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodihydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3O2" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:13780-71-7 "CAS Registry Number" xref: Gmelin:141308 "Gmelin Registry Number" is_a: CHEBI:38269 [Term] id: CHEBI:44923 name: phenylboronic acid alt_id: CHEBI:44922 alt_id: CHEBI:38271 synonym: "PHENYL BORONIC ACID" RELATED [MSDchem:] synonym: "phenylboronic acid" EXACT [MSDchem:] synonym: "benzeneboronic acid" RELATED [ChemIDplus:] synonym: "dihydroxy(phenyl)borane" RELATED [ChemIDplus:] synonym: "phenylboranediol" EXACT IUPAC_NAME [IUPAC:] synonym: "phenylboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phenyldihydroxyborane" RELATED [ChemIDplus:] synonym: "C6H7BO2" RELATED FORMULA [ChEBI:] synonym: "OB(O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] xref: Patent:EP1849762 "Patent" xref: MSDchem:PBC "MSDchem" xref: Gmelin:3328 "Gmelin Registry Number" xref: Beilstein:970972 "Beilstein Registry Number" xref: ChemIDplus:98-80-6 "CAS Registry Number" is_a: CHEBI:38269 relationship: has_functional_parent CHEBI:38267 [Term] id: CHEBI:38272 name: borono group synonym: "(HO)2B-" RELATED [IUPAC:] synonym: "-B(OH)2" RELATED [IUPAC:] synonym: "borono" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyboranyl" RELATED [IUPAC:] synonym: "dihydroxyboryl" RELATED [IUPAC:] synonym: "BH2O2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:38267 relationship: is_part_of CHEBI:38269 is_a: CHEBI:33246 [Term] id: CHEBI:38270 name: borinic acids def: "Compounds having the structure RR'BOH." [] synonym: "borinic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "OB([*])[*]" RELATED SMILES [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:38268 name: borinic acid synonym: "BH2(OH)" RELATED [IUPAC:] synonym: "boranol" EXACT IUPAC_NAME [IUPAC:] synonym: "borinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "BH3O" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] xref: Gmelin:141192 "Gmelin Registry Number" is_a: CHEBI:38270 [Term] id: CHEBI:38276 name: dimethylborinic acid synonym: "dimethylborinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7BO" RELATED FORMULA [ChEBI:] synonym: "CB(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7BO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1730814 "Beilstein Registry Number" is_a: CHEBI:38270 [Term] id: CHEBI:38273 name: diboronic acid synonym: "(HO)BH-O-BH(OH)" RELATED [IUPAC:] synonym: "diboronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4O3" RELATED FORMULA [ChEBI:] synonym: "[H]OB([H])OB([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O3/c3-1-5-2-4/h1-4H" RELATED InChI [ChEBI:] is_a: CHEBI:33145 [Term] id: CHEBI:38900 name: boron halides is_a: CHEBI:22916 [Term] id: CHEBI:38901 name: boron fluorides is_a: CHEBI:38900 [Term] id: CHEBI:33093 name: boron trifluoride synonym: "BF3" RELATED [IUPAC:] synonym: "Bortrifluorid" RELATED [ChEBI:] synonym: "[BF3]" RELATED [IUPAC:] synonym: "boron fluoride" RELATED [NIST Chemistry WebBook:] synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroborane" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroboron" RELATED [NIST Chemistry WebBook:] synonym: "BF3" RELATED FORMULA [ChEBI:] synonym: "FB(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/BF3/c2-1(3)4" RELATED InChI [ChEBI:] xref: Gmelin:1519 "Gmelin Registry Number" xref: ChemIDplus:7637-07-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7637-07-2 "CAS Registry Number" is_a: CHEBI:38901 [Term] id: CHEBI:38902 name: tetrafluoroboric acid synonym: "HBF4" RELATED [IUPAC:] synonym: "borofluoric acid" RELATED [ChemIDplus:] synonym: "fluoboric acid" RELATED [ChemIDplus:] synonym: "fluoroboric acid" RELATED [ChemIDplus:] synonym: "hydrogen tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetrafluoroborate" RELATED [ChemIDplus:] synonym: "hydrogen tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "tetrafluoroboric acid" EXACT [ChemIDplus:] synonym: "BHF4" RELATED FORMULA [ChEBI:] synonym: "[H+].F[B-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/BF4/c2-1(3,4)5/q-1/p+1/fBF4.H/qm;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:16872-11-0 "CAS Registry Number" xref: Gmelin:21702 "Gmelin Registry Number" is_a: CHEBI:38901 relationship: is_conjugate_acid_of CHEBI:38899 [Term] id: CHEBI:38981 name: boranylidenes def: "The species :BR containing an electrically neutral univalent boron atom with two formally non-bonding electrons." [] synonym: "boranylidenes" EXACT IUPAC_NAME [IUPAC:] synonym: "borenes" RELATED [IUPAC:] synonym: "borylenes" RELATED [IUPAC:] synonym: "RB" RELATED FORMULA [ChEBI:] is_a: CHEBI:22916 [Term] id: CHEBI:38987 name: methylborylene synonym: "methylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3B" RELATED FORMULA [ChEBI:] synonym: "[B]C" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3B/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:745574 "Gmelin Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:38991 name: 1-naphthylborylene synonym: "1-naphthylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H7B" RELATED FORMULA [ChEBI:] synonym: "[B]c1cccc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:3047859 "Beilstein Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:38992 name: 9-anthrylborylene synonym: "anthracen-9-ylboranylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H9B" RELATED FORMULA [ChEBI:] synonym: "[B]c1c2ccccc2cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H" RELATED InChI [ChEBI:] xref: Beilstein:9999152 "Beilstein Registry Number" is_a: CHEBI:38981 [Term] id: CHEBI:33620 name: aluminium molecular entities synonym: "aluminium compounds" RELATED [ChEBI:] synonym: "aluminium molecular entity" RELATED [ChEBI:] synonym: "aluminum compounds" RELATED [ChEBI:] is_a: CHEBI:33581 [Term] id: CHEBI:33626 name: aluminium hydroxides synonym: "aluminum hydroxides" RELATED [ChEBI:] synonym: "hydroxides of aluminium" RELATED [ChEBI:] synonym: "hydroxides of aluminum" RELATED [ChEBI:] is_a: CHEBI:33620 [Term] id: CHEBI:33130 name: aluminium hydroxide alt_id: CHEBI:31195 alt_id: CHEBI:30193 synonym: "Aluminum hydroxide" RELATED [KEGG COMPOUND:] synonym: "Al(OH)3" RELATED [ChEBI:] synonym: "Aluminiumhydroxid" RELATED [ChEBI:] synonym: "aluminium(3+) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3AlO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] synonym: "[H]O[Al](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3H2O/h;3*1H2/q+3;;;/p-3/fAl.3HO/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:21645-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C13391 "KEGG COMPOUND" xref: ChemIDplus:21645-51-2 "CAS Registry Number" xref: NIST Chemistry WebBook:21645-51-2 "CAS Registry Number" xref: Gmelin:22216 "Gmelin Registry Number" is_a: CHEBI:33626 [Term] id: CHEBI:30195 name: alpha-aluminium hydroxide synonym: "alpha-Al(OH)3" RELATED [ChEBI:] synonym: "Al(OH)3 (bayerite type)" RELATED [IUPAC:] synonym: "aluminium hydroxide (bayerite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "bayerite" RELATED [ChEBI:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] xref: Gmelin:45324 "Gmelin Registry Number" xref: Gmelin:76002 "Gmelin Registry Number" is_a: CHEBI:33130 [Term] id: CHEBI:30194 name: gamma-aluminium hydroxide synonym: "gamma-Al(OH)3" RELATED [ChEBI:] synonym: "Al(OH)3 (gibbsite type)" RELATED [IUPAC:] synonym: "Gibbsite (Al(OH)3)" RELATED [ChemIDplus:] synonym: "aluminium hydroxide (gibbsite type)" EXACT IUPAC_NAME [IUPAC:] synonym: "gibbsite" RELATED [ChEBI:] synonym: "hydrargillite" RELATED [ChEBI:] synonym: "AlH3O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14762-49-3 "CAS Registry Number" xref: Gmelin:262682 "Gmelin Registry Number" xref: Gmelin:813931 "Gmelin Registry Number" xref: Gmelin:813976 "Gmelin Registry Number" is_a: CHEBI:33130 [Term] id: CHEBI:31197 name: dihydroxy(stearato)aluminium synonym: "dibasic aluminum stearate" RELATED [ChemIDplus:] synonym: "dihydroxido(octadecanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxy(stearato)aluminum" RELATED [ChemIDplus:] synonym: "dihydroxyaluminum stearate" RELATED [ChemIDplus:] synonym: "C18H37AlO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3" RELATED InChI [ChEBI:] xref: ChemIDplus:7047-84-9 "CAS Registry Number" xref: KEGG COMPOUND:7047-84-9 "CAS Registry Number" xref: KEGG COMPOUND:C13339 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:33130 is_a: CHEBI:36668 [Term] id: CHEBI:35510 name: aluminium salts synonym: "aluminium salt" RELATED [ChEBI:] is_a: CHEBI:33620 [Term] id: CHEBI:37867 name: aluminium tristearate synonym: "Aluminum stearate" RELATED [ChemIDplus:] synonym: "Aluminum(III) stearate" RELATED [ChemIDplus:] synonym: "Octadecanoic acid, aluminum salt" RELATED [ChemIDplus:] synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C54H108AlO6" RELATED FORMULA [ChEBI:] synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3/f3C18H35O2.Al/q3*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:637-12-7 "CAS Registry Number" is_a: CHEBI:35510 [Term] id: CHEBI:38495 name: aluminium phosphide synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminum monophosphide" RELATED [NIST Chemistry WebBook:] synonym: "aluminum phosphide" RELATED [ChemIDplus:] synonym: "AlP" RELATED FORMULA [ChEBI:] synonym: "[Al+3].[P-3]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.P/q+3;-3" RELATED InChI [ChEBI:] xref: ChemIDplus:20859-73-8 "CAS Registry Number" xref: NIST Chemistry WebBook:20859-73-8 "CAS Registry Number" xref: Gmelin:37808 "Gmelin Registry Number" is_a: CHEBI:35510 is_a: CHEBI:38500 [Term] id: CHEBI:33736 name: polyaluminium clusters synonym: "aluminium clusters" RELATED [ChEBI:] synonym: "polyaluminum clusters" RELATED [ChEBI:] is_a: CHEBI:33732 is_a: CHEBI:33620 [Term] id: CHEBI:36069 name: tridecaatomic aluminium synonym: "tridecaatomic aluminum" RELATED [ChEBI:] synonym: "Al13" RELATED FORMULA [ChEBI:] is_a: CHEBI:33736 [Term] id: CHEBI:35997 name: tridecaaluminate(1-) synonym: "Al13(-)" RELATED [ChEBI:] synonym: "tridecaaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Al13" RELATED FORMULA [ChEBI:] xref: Gmelin:1544898 "Gmelin Registry Number" is_a: CHEBI:36069 [Term] id: CHEBI:35999 name: tridecaaluminium synonym: "Al13" RELATED [IUPAC:] synonym: "tridecaaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Al13" RELATED FORMULA [ChEBI:] synonym: "[Al]123[Al]4567[Al]89%10[Al]14%11%12[Al]2%13%14%15[Al]3%16%17%18[Al]5%19%20[Al]68%21%22[Al]%16%19%23%24[Al]9%21%25%26[Al]%10%11%13%27[Al]%14%17%23%25[Al]7%12%15%18%20%22%24%26%27" RELATED SMILES [ChEBI:] synonym: "InChI=1/13Al" RELATED InChI [ChEBI:] xref: Gmelin:102696 "Gmelin Registry Number" xref: NIST Chemistry WebBook:110846-93-0 "CAS Registry Number" xref: Gmelin:1543497 "Gmelin Registry Number" is_a: CHEBI:36069 [Term] id: CHEBI:36668 name: aluminium coordination entities synonym: "aluminium coordination compounds" RELATED [ChEBI:] synonym: "aluminium coordination entity" RELATED [ChEBI:] synonym: "aluminum coordination compounds" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:33620 [Term] id: CHEBI:30110 name: tetrachloroaluminate(1-) synonym: "AlCl4(-)" RELATED [IUPAC:] synonym: "[AlCl4](-)" RELATED [MolBase:] synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:] synonym: "AlCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Al-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.4ClH/h;4*1H/q+3;;;;/p-4/fAl.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:2297 "Gmelin Registry Number" xref: MolBase:852 "MolBase" is_a: CHEBI:36668 [Term] id: CHEBI:30114 name: aluminium trichloride synonym: "AlCl3" RELATED [IUPAC:] synonym: "Aluminum chloride anhydrous" RELATED [ChemIDplus:] synonym: "Aluminum trichloride" RELATED [NIST Chemistry WebBook:] synonym: "[AlCl3]" RELATED [IUPAC:] synonym: "aluminium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroalumane" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3ClH/h;3*1H/q+3;;;/p-3/fAl.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:1876 "Gmelin Registry Number" xref: ChemIDplus:7446-70-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7446-70-0 "CAS Registry Number" is_a: CHEBI:36668 relationship: is_part_of CHEBI:30115 [Term] id: CHEBI:49464 name: aluminium trifluoride alt_id: CHEBI:30112 alt_id: CHEBI:49463 synonym: "AlF3" RELATED [IUPAC:] synonym: "Aluminum fluoride" RELATED [ChemIDplus:] synonym: "[AlF3]" RELATED [IUPAC:] synonym: "aluminium trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroalumane" EXACT IUPAC_NAME [IUPAC:] synonym: "ALUMINUM FLUORIDE" RELATED [MSDchem:] synonym: "AlF3" RELATED FORMULA [ChEBI:] synonym: "F[Al](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3FH/h;3*1H/q+3;;;/p-3/fAl.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:1649 "Gmelin Registry Number" xref: ChemIDplus:7784-18-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-18-1 "CAS Registry Number" xref: MSDchem:AF3 "MSDchem" is_a: CHEBI:36668 [Term] id: CHEBI:30132 name: chloridoaluminium(1+) synonym: "AlCl(+)" RELATED [IUPAC:] synonym: "Aluminum chloride cation" RELATED [NIST Chemistry WebBook:] synonym: "[AlCl](+)" RELATED [ChEBI:] synonym: "chloridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "[Al+]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.ClH/h;1H/q+2;/p-1/fAl.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:56648-54-5 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30131 name: chloridoaluminium synonym: "Aluminum monochloride" RELATED [NIST Chemistry WebBook:] synonym: "[AlCl]" RELATED [IUPAC:] synonym: "aluminium monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridoaluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "AlCl" RELATED FORMULA [ChEBI:] synonym: "[Al]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.ClH/h;1H/q+1;/p-1/fAl.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13595-81-8 "CAS Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:33129 name: di-mu-bromidobis(dibromidoaluminium) synonym: "[Br2Al(mu-Br)2AlBr2]" RELATED [IUPAC:] synonym: "di-mu-bromidobis(dibromidoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "dialuminium hexabromide" RELATED [ChEBI:] synonym: "dialuminum hexabromide" RELATED [NIST Chemistry WebBook:] synonym: "Al2Br6" RELATED FORMULA [ChEBI:] synonym: "Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:18898-34-5 "CAS Registry Number" xref: Gmelin:3312 "Gmelin Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30113 name: di-mu-chloridobis(dichloridoaluminium) synonym: "[Cl2Al(mu-Cl)2AlCl2]" RELATED [IUPAC:] synonym: "aluminum hexachloride" RELATED [ChemIDplus:] synonym: "di-mu-chloridobis(dichloridoaluminium)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-chlorotetrachlorodialuminum" RELATED [NIST Chemistry WebBook:] synonym: "dialuminium hexachloride" RELATED [ChEBI:] synonym: "Al2Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[Al]1(Cl)[Cl][Al](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Al.6ClH/h;;6*1H/q2*+2;;;;;;/p-4" RELATED InChI [ChEBI:] xref: ChemIDplus:13845-12-0 "CAS Registry Number" xref: NIST Chemistry WebBook:13845-12-0 "CAS Registry Number" xref: Gmelin:3087 "Gmelin Registry Number" is_a: CHEBI:36668 [Term] id: CHEBI:30196 name: hexaaquaaluminium(3+) synonym: "[Al(OH2)6](3+)" RELATED [IUPAC:] synonym: "hexaaquaaluminium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12AlO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Al+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:26562 "Gmelin Registry Number" xref: MolBase:486 "MolBase" is_a: CHEBI:36668 [Term] id: CHEBI:30111 name: tetrafluoroaluminate(1-) synonym: "AlF4(-)" RELATED [IUPAC:] synonym: "TETRAFLUOROALUMINATE ION" RELATED [MSDchem:] synonym: "[AlF4](-)" RELATED [IUPAC:] synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroaluminate anion" RELATED [NIST Chemistry WebBook:] synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:] synonym: "AlF4" RELATED FORMULA [ChEBI:] synonym: "F[Al-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.4FH/h;4*1H/q+3;;;;/p-4/fAl.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:1940 "Gmelin Registry Number" xref: NIST Chemistry WebBook:21340-02-3 "CAS Registry Number" xref: MSDchem:ALF "MSDchem" is_a: CHEBI:36668 [Term] id: CHEBI:31196 name: tris(lactato)aluminium synonym: "Aluminum lactate" RELATED [KEGG COMPOUND:] synonym: "aluminium trilactate" RELATED [ChemIDplus:] synonym: "aluminum tris(alpha-hydroxypropionate)" RELATED [ChemIDplus:] synonym: "tris(2-hydroxypropanoato)aluminium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2-hydroxypropanoato)aluminum" RELATED [ChemIDplus:] synonym: "tris(lactato)aluminium" EXACT [ChemIDplus:] synonym: "tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium" RELATED [ChemIDplus:] synonym: "C9H15AlO9" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3" RELATED InChI [ChEBI:] xref: Gmelin:1098285 "Gmelin Registry Number" xref: ChemIDplus:18917-91-4 "CAS Registry Number" xref: KEGG COMPOUND:18917-91-4 "CAS Registry Number" xref: KEGG COMPOUND:C12870 "KEGG COMPOUND" is_a: CHEBI:36668 [Term] id: CHEBI:37111 name: gallium molecular entities synonym: "gallium compounds" RELATED [ChEBI:] synonym: "gallium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33581 [Term] id: CHEBI:30427 name: gallane synonym: "GaH3" RELATED [NIST Chemistry WebBook:] synonym: "GaH3" RELATED [IUPAC:] synonym: "[GaH3]" RELATED [IUPAC:] synonym: "gallane" EXACT IUPAC_NAME [IUPAC:] synonym: "gallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridogallium" EXACT IUPAC_NAME [IUPAC:] synonym: "GaH3" RELATED FORMULA [ChEBI:] synonym: "[H][Ga]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ga.3H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13572-93-5 "CAS Registry Number" xref: Gmelin:48991 "Gmelin Registry Number" is_a: CHEBI:37111 is_a: CHEBI:37176 [Term] id: CHEBI:37119 name: gallanyl group synonym: "-GaH2" RELATED [IUPAC:] synonym: "H2Ga-" RELATED [IUPAC:] synonym: "gallanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "GaH2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30427 [Term] id: CHEBI:37112 name: indium molecular entities synonym: "indium compounds" RELATED [ChEBI:] synonym: "indium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33581 [Term] id: CHEBI:30429 name: indigane synonym: "InH3" RELATED [IUPAC:] synonym: "[InH3]" RELATED [IUPAC:] synonym: "indigane" EXACT IUPAC_NAME [IUPAC:] synonym: "indium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridoindium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3In" RELATED FORMULA [ChEBI:] synonym: "[H][In]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/In.3H" RELATED InChI [ChEBI:] xref: Gmelin:163932 "Gmelin Registry Number" is_a: CHEBI:37112 is_a: CHEBI:37176 [Term] id: CHEBI:30431 name: indiganyl group synonym: "-InH2" RELATED [IUPAC:] synonym: "H2In-" RELATED [IUPAC:] synonym: "indiganyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2In" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30429 [Term] id: CHEBI:37114 name: elemental indium is_a: CHEBI:37112 [Term] id: CHEBI:37115 name: monoatomic indium synonym: "atomic indium" RELATED [ChEBI:] synonym: "In" RELATED FORMULA [ChEBI:] is_a: CHEBI:37114 [Term] id: CHEBI:37116 name: diindium synonym: "In2" RELATED [IUPAC:] synonym: "diindium" EXACT IUPAC_NAME [IUPAC:] synonym: "indium dimer" RELATED [NIST Chemistry WebBook:] synonym: "In2" RELATED FORMULA [ChEBI:] synonym: "[In]#[In]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2In" RELATED InChI [ChEBI:] xref: Gmelin:1081 "Gmelin Registry Number" xref: NIST Chemistry WebBook:61178-97-0 "CAS Registry Number" is_a: CHEBI:37114 [Term] id: CHEBI:37110 name: thallium molecular entities synonym: "thallium compounds" RELATED [ChEBI:] synonym: "thallium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33581 [Term] id: CHEBI:30437 name: thallane synonym: "TlH3" RELATED [IUPAC:] synonym: "[TlH3]" RELATED [IUPAC:] synonym: "thallane" EXACT IUPAC_NAME [IUPAC:] synonym: "thallium trihydride" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridothallium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Tl" RELATED FORMULA [ChEBI:] synonym: "[H][Tl]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tl.3H" RELATED InChI [ChEBI:] xref: Gmelin:362119 "Gmelin Registry Number" is_a: CHEBI:37110 is_a: CHEBI:37176 [Term] id: CHEBI:30442 name: thallanyl group synonym: "-TlH2" RELATED [IUPAC:] synonym: "H2Tl-" RELATED [IUPAC:] synonym: "thallanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Tl" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30437 [Term] id: CHEBI:37113 name: elemental thallium is_a: CHEBI:37110 [Term] id: CHEBI:37109 name: monoatomic thallium synonym: "atomic thallium" RELATED [ChEBI:] synonym: "Tl" RELATED FORMULA [ChEBI:] is_a: CHEBI:37113 [Term] id: CHEBI:37118 name: dithallium synonym: "[Tl]#[Tl]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Tl" RELATED InChI [ChEBI:] is_a: CHEBI:37113 [Term] id: CHEBI:33582 name: carbon group molecular entities synonym: "carbon group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33675 [Term] id: CHEBI:26677 name: silicon molecular entities synonym: "silicon compounds" RELATED [ChEBI:] synonym: "silicon molecular entity" RELATED [ChEBI:] is_a: CHEBI:33582 [Term] id: CHEBI:25713 name: organosilicon compounds def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." [] synonym: "organosilicon compound" RELATED [ChEBI:] synonym: "silicoorganic compounds" RELATED [ChEBI:] is_a: CHEBI:26677 [Term] id: CHEBI:25640 name: octamethylcyclotetrasiloxane synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane" RELATED [IUPAC:] synonym: "Octamethylcyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "Oktamethylzyklotetrasiloxan" RELATED [ChEBI:] synonym: "cyclic dimethylsiloxane tetramer" RELATED [ChemIDplus:] synonym: "C8H24O4Si4" RELATED FORMULA [ChEBI:] synonym: "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1787074 "Beilstein Registry Number" xref: Gmelin:408865 "Gmelin Registry Number" xref: ChemIDplus:556-67-2 "CAS Registry Number" xref: NIST Chemistry WebBook:556-67-2 "CAS Registry Number" xref: UM-BBD:c0578 "UM-BBD compID" is_a: CHEBI:25713 relationship: has_parent_hydride CHEBI:48145 is_a: CHEBI:48144 [Term] id: CHEBI:26673 name: organosilanediols is_a: CHEBI:25713 is_a: CHEBI:46890 [Term] id: CHEBI:23816 name: dimethylsilanediol synonym: "(CH3)2Si(OH)2" RELATED [IUPAC:] synonym: "Si(OH)2Me2" RELATED [ChEBI:] synonym: "dimethylsilanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8O2Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1066-42-8 "CAS Registry Number" xref: Beilstein:1731569 "Beilstein Registry Number" xref: Gmelin:404726 "Gmelin Registry Number" xref: UM-BBD:c0356 "UM-BBD compID" is_a: CHEBI:26673 [Term] id: CHEBI:24096 name: dihydroxy(methyl)silanecarbaldehyde synonym: "dihydroxy(methyl)silanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "formylmethylsilanediol" RELATED [UM-BBD:] synonym: "C2H6O3Si" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[Si](C)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3" RELATED InChI [ChEBI:] xref: UM-BBD:c0573 "UM-BBD compID" is_a: CHEBI:26673 [Term] id: CHEBI:24720 name: (hydroxymethyl)(methyl)silanediol synonym: "(hydroxymethyl)(methyl)silanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8O3Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](O)(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3" RELATED InChI [ChEBI:] xref: UM-BBD:c0572 "UM-BBD compID" is_a: CHEBI:26673 [Term] id: CHEBI:26674 name: organosilanetriols is_a: CHEBI:25713 is_a: CHEBI:46890 [Term] id: CHEBI:24098 name: trihydroxysilanecarbaldehyde synonym: "formylsilanetriol" RELATED [UM-BBD:] synonym: "trihydroxysilanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4O4Si" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH4O4Si/c2-1-6(3,4)5/h1,3-5H" RELATED InChI [ChEBI:] xref: UM-BBD:c0576 "UM-BBD compID" is_a: CHEBI:26674 [Term] id: CHEBI:24725 name: (hydroxymethyl)silanetriol synonym: "(hydroxymethyl)silanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxymethylsilanetriol" RELATED [UM-BBD:] synonym: "CH6O4Si" RELATED FORMULA [ChEBI:] synonym: "OC[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2" RELATED InChI [ChEBI:] xref: UM-BBD:c0575 "UM-BBD compID" is_a: CHEBI:26674 [Term] id: CHEBI:25342 name: methylsilanetriol synonym: "methylsilanetriol" EXACT IUPAC_NAME [IUPAC:] synonym: "methyltrihydroxysilane" RELATED [ChemIDplus:] synonym: "trihydroxymethylsilane" RELATED [ChemIDplus:] synonym: "CH6O3Si" RELATED FORMULA [ChEBI:] synonym: "C[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH6O3Si/c1-5(2,3)4/h2-4H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:1732789 "Beilstein Registry Number" xref: ChemIDplus:2445-53-6 "CAS Registry Number" xref: Gmelin:404734 "Gmelin Registry Number" xref: UM-BBD:c0574 "UM-BBD compID" is_a: CHEBI:26674 [Term] id: CHEBI:48788 name: ethyl(trimethyl)silane alt_id: CHEBI:37170 alt_id: CHEBI:48787 synonym: "SiEtMe3" RELATED [ChEBI:] synonym: "ethyl(trimethyl)silane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethyltrimethylsilane" RELATED [NIST Chemistry WebBook:] synonym: "trimethylethylsilane" RELATED [NIST Chemistry WebBook:] synonym: "ETHYL-TRIMETHYL-SILANE" RELATED [MSDchem:] synonym: "C5H14Si" RELATED FORMULA [ChEBI:] synonym: "CC[Si](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:3439-38-1 "CAS Registry Number" xref: MSDchem:CEQ "MSDchem" is_a: CHEBI:25713 [Term] id: CHEBI:29390 name: silicon carbide synonym: "SiC" RELATED [IUPAC:] synonym: "Siliciumcarbid" RELATED [ChEBI:] synonym: "Siliziumkarbid" RELATED [ChEBI:] synonym: "[SiC]" RELATED [IUPAC:] synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "carborundum" RELATED [NIST Chemistry WebBook:] synonym: "silicon carbide" EXACT [IUPAC:] synonym: "silicon monocarbide" RELATED [NIST Chemistry WebBook:] synonym: "silicon(IV) carbide" RELATED [NIST Chemistry WebBook:] synonym: "CSi" RELATED FORMULA [ChEBI:] synonym: "[C-]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CSi/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:13642 "Gmelin Registry Number" xref: ChemIDplus:409-21-2 "CAS Registry Number" xref: NIST Chemistry WebBook:409-21-2 "CAS Registry Number" is_a: CHEBI:25713 [Term] id: CHEBI:48150 name: organosiloxanes is_a: CHEBI:25713 [Term] id: CHEBI:48140 name: silicones def: "Polymeric or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H)." [] synonym: "Silikone" RELATED [ChEBI:] synonym: "organosiloxanes" RELATED [ChEBI:] synonym: "silicones" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:48150 [Term] id: CHEBI:48137 name: polydimethylsiloxanes def: "Fully methylated siloxane polymers." [] synonym: "polydimethylsiloxane" RELATED [ChEBI:] synonym: "(C2H6OSi)nR2" RELATED FORMULA [ChEBI:] is_a: CHEBI:48140 [Term] id: CHEBI:31498 name: dimethicone synonym: "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))" RELATED [ChemIDplus:] synonym: "Dimethicone" EXACT [ChemIDplus:] synonym: "Dimethicone 350" RELATED [ChemIDplus:] synonym: "Sentry Dimethicone" RELATED BRAND_NAME [ChemIDplus:] synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" RELATED [ChemIDplus:] synonym: "dimethylpolysiloxane" RELATED [ChemIDplus:] synonym: "dimeticona" RELATED INN [ChemIDplus:] synonym: "dimeticone" RELATED INN [ChEBI:] synonym: "dimeticonum" RELATED INN [ChemIDplus:] synonym: "(C3H9Si)2(C2H6OSi)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:9006-65-9 "CAS Registry Number" xref: KEGG DRUG:D01540 "KEGG DRUG" is_a: CHEBI:48137 [Term] id: CHEBI:34061 name: 1,3-diphenyltetramethyldisiloxane synonym: "1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane" RELATED [KEGG COMPOUND:] synonym: "1,1,3,3-tetramethyl-1,3-diphenyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-Diphenyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "1,3-diphenyl-1,1,3,3-tetramethyldisiloxane" RELATED [NIST Chemistry WebBook:] synonym: "bis(dimethylphenylsilyl)ether" RELATED [ChemIDplus:] synonym: "bis(dimethylphenylsilyl)oxide" RELATED [ChemIDplus:] synonym: "bis(phenyldimethylsilyl)oxide" RELATED [NIST Chemistry WebBook:] synonym: "sym-tetramethyl-diphenyl-disiloxane" RELATED [NIST Chemistry WebBook:] synonym: "tetramethyl-1,3-diphenyldisiloxane" RELATED [NIST Chemistry WebBook:] synonym: "C16H22OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(O[Si](C)(C)c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2943229 "Beilstein Registry Number" xref: Gmelin:411106 "Gmelin Registry Number" xref: ChemIDplus:56-33-7 "CAS Registry Number" xref: KEGG COMPOUND:56-33-7 "CAS Registry Number" xref: NIST Chemistry WebBook:56-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C14251 "KEGG COMPOUND" is_a: CHEBI:48150 [Term] id: CHEBI:34058 name: 1,3-dibenzyltetramethyldisiloxane synonym: "1,1,3,3-tetramethyl-1,3-bis(phenylmethyl)disiloxane" RELATED [ChemIDplus:] synonym: "1,3-Dibenzyltetramethyldisiloxane" EXACT [KEGG COMPOUND:] synonym: "1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H26OSi2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1833-27-8 "CAS Registry Number" xref: KEGG COMPOUND:1833-27-8 "CAS Registry Number" xref: Beilstein:2942429 "Beilstein Registry Number" xref: KEGG COMPOUND:C14252 "KEGG COMPOUND" is_a: CHEBI:48150 [Term] id: CHEBI:37190 name: silicon coordination entities synonym: "silicon coordination compounds" RELATED [ChEBI:] synonym: "silicon coordination entity" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:26677 [Term] id: CHEBI:37189 name: hexafluorosilicate(2-) synonym: "SiF6(2-)" RELATED [IUPAC:] synonym: "[SiF6](2-)" RELATED [MolBase:] synonym: "hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluorosilicate" RELATED [ChemIDplus:] synonym: "hexafluorosilicate(2-)" EXACT [ChemIDplus:] synonym: "hexafluorosilicate(2-) ion" RELATED [ChemIDplus:] synonym: "silicon hexafluoride ion" RELATED [ChemIDplus:] synonym: "F6Si" RELATED FORMULA [ChEBI:] synonym: "F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6Si/c1-7(2,3,4,5)6/q-2" RELATED InChI [ChEBI:] xref: MolBase:1055 "MolBase" xref: ChemIDplus:17084-08-1 "CAS Registry Number" xref: Gmelin:26549 "Gmelin Registry Number" is_a: CHEBI:37190 relationship: is_part_of CHEBI:37192 [Term] id: CHEBI:37192 name: lead hexafluorosilicate synonym: "Pb[SiF6]" RELATED [IUPAC:] synonym: "[PbF6Si]" RELATED [MolBase:] synonym: "lead fluorosilicate" RELATED [ChemIDplus:] synonym: "lead hexafluorosilicate" EXACT [ChemIDplus:] synonym: "lead silicon fluoride" RELATED [ChemIDplus:] synonym: "lead(2+) hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(2+) hexafluorosilicate" RELATED [IUPAC:] synonym: "lead(2+) hexafluorosilicate(2-)" RELATED [ChemIDplus:] synonym: "lead(II) fluorosilicate" RELATED [ChemIDplus:] synonym: "lead(II) hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6PbSi" RELATED FORMULA [ChEBI:] synonym: "[Pb++].F[Si--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2" RELATED InChI [ChEBI:] xref: MolBase:1120 "MolBase" xref: Gmelin:170292 "Gmelin Registry Number" xref: ChemIDplus:25808-74-6 "CAS Registry Number" is_a: CHEBI:37190 [Term] id: CHEBI:37763 name: elemental silicon is_a: CHEBI:26677 [Term] id: CHEBI:30586 name: silicide(4-) synonym: "Si(4-)" RELATED [IUPAC:] synonym: "silicide" RELATED [IUPAC:] synonym: "silicide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "silicide(-IV)" RELATED [IUPAC:] synonym: "Si" RELATED FORMULA [ChEBI:] synonym: "[Si-4]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si/q-4" RELATED InChI [ChEBI:] is_a: CHEBI:37763 [Term] id: CHEBI:30590 name: disilicon synonym: "Si2" RELATED [IUPAC:] synonym: "Silicon dimer" RELATED [NIST Chemistry WebBook:] synonym: "disilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si]#[Si]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si2/c1-2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12597-35-2 "CAS Registry Number" xref: Gmelin:351 "Gmelin Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:30591 name: disilicon(1+) synonym: "Si2(+)" RELATED [IUPAC:] synonym: "[Si2](+)" RELATED [ChEBI:] synonym: "disilicon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si]#[Si+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si2/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:352 "Gmelin Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:30592 name: disilicide(1-) synonym: "Si2(-)" RELATED [IUPAC:] synonym: "Silicon dimer anion" RELATED [NIST Chemistry WebBook:] synonym: "[Si2](-)" RELATED [ChEBI:] synonym: "disilicide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si2" RELATED FORMULA [ChEBI:] synonym: "[Si-]#[Si-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si2/c1-2/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:37763 [Term] id: CHEBI:30598 name: tetrasilicide(4-) synonym: "Si4 anion" RELATED [NIST Chemistry WebBook:] synonym: "Si4(4-)" RELATED [IUPAC:] synonym: "[Si4](4-)" RELATED [ChEBI:] synonym: "tetrasilicide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Si4" RELATED FORMULA [ChEBI:] synonym: "[Si--]=[Si]=[Si]=[Si--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Si4/c1-3-4-2/q-4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:106389-61-1 "CAS Registry Number" xref: Gmelin:719517 "Gmelin Registry Number" is_a: CHEBI:37763 [Term] id: CHEBI:46890 name: silicon hydroxides is_a: CHEBI:26677 [Term] id: CHEBI:37171 name: silanols def: "Hydroxy derivatives of silanes SinH2n+1OH." [] synonym: "silanols" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46890 [Term] id: CHEBI:37173 name: silanol synonym: "hydroxysilane" RELATED [ChemIDplus:] synonym: "silanol" EXACT IUPAC_NAME [IUPAC:] synonym: "H4OSi" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4OSi/c1-2/h1H,2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:14475-38-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14475-38-8 "CAS Registry Number" xref: Gmelin:384 "Gmelin Registry Number" is_a: CHEBI:37171 [Term] id: CHEBI:35035 name: triphenylsilanol synonym: "Si(OH)Ph3" RELATED [ChEBI:] synonym: "Triphenylhydroxysilane" RELATED [KEGG COMPOUND:] synonym: "Triphenylsilanol" EXACT [KEGG COMPOUND:] synonym: "hydroxytriphenylsilane" RELATED [NIST Chemistry WebBook:] synonym: "triphenylsilanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H16OSi" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Si](c1ccccc1)(c2ccccc2)c3ccccc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" RELATED InChI [ChEBI:] xref: ChemIDplus:791-31-1 "CAS Registry Number" xref: KEGG COMPOUND:791-31-1 "CAS Registry Number" xref: NIST Chemistry WebBook:791-31-1 "CAS Registry Number" xref: Gmelin:85787 "Gmelin Registry Number" xref: Beilstein:985007 "Beilstein Registry Number" xref: KEGG COMPOUND:C14549 "KEGG COMPOUND" relationship: has_parent_hydride CHEBI:37173 [Term] id: CHEBI:46888 name: silanediol synonym: "SiH2(OH)2" RELATED [IUPAC:] synonym: "silanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O2Si" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O2Si/c1-3-2/h1-2H,3H2" RELATED InChI [ChEBI:] xref: Gmelin:49099 "Gmelin Registry Number" is_a: CHEBI:46890 [Term] id: CHEBI:33328 name: silicon oxoacids synonym: "oxoacids of silicon" RELATED [ChEBI:] synonym: "silicic acids" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:46890 [Term] id: CHEBI:26675 name: silicic acid synonym: "H4SiO4" RELATED [IUPAC:] synonym: "Kieselsaeure" RELATED [ChEBI:] synonym: "Orthokieselsaeure" RELATED [ChEBI:] synonym: "[Si(OH)4]" RELATED [IUPAC:] synonym: "monosilicic acid" RELATED [ChemIDplus:] synonym: "orthosilicic acid" RELATED [ChemIDplus:] synonym: "silanetetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "silicic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "silicon tetrahydroxide" RELATED [ChemIDplus:] synonym: "tetrahydroxidosilicon" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydroxysilane" RELATED [ChemIDplus:] synonym: "H4O4Si" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O4Si/c1-5(2,3)4/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:10193-36-9 "CAS Registry Number" xref: Gmelin:2009 "Gmelin Registry Number" xref: UM-BBD:c0577 "UM-BBD compID" is_a: CHEBI:33328 relationship: is_conjugate_acid_of CHEBI:48125 [Term] id: CHEBI:29292 name: disilicic acid synonym: "mu-oxido-bis(trihydroxidsilicon)" EXACT IUPAC_NAME [IUPAC:] synonym: "Dikieselsaeure" RELATED [ChEBI:] synonym: "H6Si2O7" RELATED [IUPAC:] synonym: "Pyrokieselsaeure" RELATED [ChEBI:] synonym: "[(HO)3SiOSi(OH)3]" RELATED [IUPAC:] synonym: "disilicic acid" EXACT [IUPAC:] synonym: "H6O7Si2" RELATED FORMULA [ChEBI:] synonym: "O[Si](O)(O)O[Si](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:26937 "Gmelin Registry Number" is_a: CHEBI:33328 [Term] id: CHEBI:29379 name: metasilicic acid synonym: "(H2SiO3)n" RELATED [IUPAC:] synonym: "-(-Si(OH)2O-)-n" RELATED [IUPAC:] synonym: "catena-poly[dihydroxidosilicon-mu-oxido]" EXACT IUPAC_NAME [IUPAC:] synonym: "metasilicic acid" EXACT [IUPAC:] synonym: "(H2O3Si)n" RELATED FORMULA [ChEBI:] xref: ChemIDplus:7699-41-4 "CAS Registry Number" is_a: CHEBI:33328 [Term] id: CHEBI:48138 name: siloxanes def: "Saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms)." [] synonym: "siloxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26677 [Term] id: CHEBI:48139 name: unbranched siloxanes def: "Saturated silicon-oxygen hydrides with unbranched chains of alternating silicon and oxygen atoms with general structure H3Si[OSiH2]nOSiH3." [] synonym: "H3Si[OSiH2]nOSiH3" RELATED [IUPAC:] synonym: "unbranched siloxanes" EXACT IUPAC_NAME [IUPAC:] synonym: "H6OSi2(H2OSi)n" RELATED FORMULA [ChEBI:] is_a: CHEBI:48138 [Term] id: CHEBI:48151 name: trisiloxane synonym: "trisiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H8O2Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3" RELATED InChI [ChEBI:] xref: Gmelin:1123851 "Gmelin Registry Number" is_a: CHEBI:48139 [Term] id: CHEBI:48152 name: tetrasiloxane synonym: "tetrasiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "H10O3Si4" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3" RELATED InChI [ChEBI:] xref: Gmelin:1317688 "Gmelin Registry Number" is_a: CHEBI:48139 [Term] id: CHEBI:48141 name: disiloxane synonym: "Disiloxan" RELATED [ChEBI:] synonym: "H3Si-O-SiH3" RELATED [IUPAC:] synonym: "disiloxane" EXACT IUPAC_NAME [IUPAC:] synonym: "oxybis(silane)" RELATED [ChemIDplus:] synonym: "H6OSi2" RELATED FORMULA [ChEBI:] synonym: "[H][Si]([H])([H])O[Si]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6OSi2/c2-1-3/h2-3H3" RELATED InChI [ChEBI:] xref: Gmelin:1206 "Gmelin Registry Number" xref: ChemIDplus:13597-73-4 "CAS Registry Number" xref: NIST Chemistry WebBook:13597-73-4 "CAS Registry Number" is_a: CHEBI:48138 [Term] id: CHEBI:48142 name: disiloxanyl group synonym: "H3Si-O-SiH2-" RELATED [IUPAC:] synonym: "SiH3-O-SiH2-" RELATED [IUPAC:] synonym: "disiloxan-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "disiloxanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H5OSi2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48141 [Term] id: CHEBI:48143 name: disiloxane-1,3-diyl group synonym: "-SiH2-O-SiH2-" RELATED [IUPAC:] synonym: "disiloxane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H4OSi2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48141 [Term] id: CHEBI:48144 name: cyclosiloxanes def: "Compounds having rings of alternating silicon and oxygen atoms." [] synonym: "Zyklosiloxan" RELATED [ChEBI:] synonym: "Zyklosiloxane" RELATED [ChEBI:] synonym: "cyclosiloxanes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26677 [Term] id: CHEBI:48145 name: cyclotetrasiloxane synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilicocane" RELATED [ChemIDplus:] synonym: "1,3,5,7,2,4,6,8-tetroxatetrasilocane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyclotetrasiloxane" EXACT [ChemIDplus:] synonym: "H8O4Si4" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:293-51-6 "CAS Registry Number" xref: Gmelin:746047 "Gmelin Registry Number" is_a: CHEBI:48144 [Term] id: CHEBI:48146 name: cyclotrisiloxane synonym: "1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "H6O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2" RELATED InChI [ChEBI:] xref: Gmelin:745821 "Gmelin Registry Number" is_a: CHEBI:48144 [Term] id: CHEBI:48148 name: 2-methylcyclotrisiloxane synonym: "2-methyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH8O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3" RELATED InChI [ChEBI:] relationship: has_parent_hydride CHEBI:48146 is_a: CHEBI:48144 [Term] id: CHEBI:48149 name: 2,2-dimethylcyclotrisiloxane synonym: "2,2-dimethyl-1,3,5,2,4,6-trioxatrisilinane" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H10O3Si3" RELATED FORMULA [ChEBI:] synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3" RELATED InChI [ChEBI:] is_a: CHEBI:48144 relationship: has_parent_hydride CHEBI:48146 [Term] id: CHEBI:33584 name: germanium molecular entities synonym: "germanium compounds" RELATED [ChEBI:] synonym: "germanium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33582 [Term] id: CHEBI:37169 name: organogermanium compounds def: "An organogermanium compound is a compound containing at least one carbon-germanium bond." [] synonym: "organogermanium compound" RELATED [ChEBI:] is_a: CHEBI:33584 [Term] id: CHEBI:32060 name: propagermanium synonym: "2-carboxyethylgermasesquioxane" RELATED [ChemIDplus:] synonym: "3,3'-(1,3-dioxo-1,3-digermoxanediyl)dipropionic acid" RELATED [ChemIDplus:] synonym: "3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Propagermanium" EXACT [KEGG COMPOUND:] synonym: "Proxigermanium" RELATED [KEGG COMPOUND:] synonym: "carboxyethylgermanium sesquioxide" RELATED [ChemIDplus:] synonym: "C6H10Ge2O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" RELATED InChI [ChEBI:] xref: ChemIDplus:12758-40-6 "CAS Registry Number" xref: KEGG COMPOUND:12758-40-6 "CAS Registry Number" xref: ChemIDplus:4141883 "Beilstein Registry Number" xref: KEGG COMPOUND:C13086 "KEGG COMPOUND" is_a: CHEBI:37169 [Term] id: CHEBI:50087 name: elemental germanium is_a: CHEBI:33584 [Term] id: CHEBI:27008 name: tin molecular entities synonym: "tin compounds" RELATED [ChEBI:] synonym: "tin molecular entity" RELATED [ChEBI:] is_a: CHEBI:33582 [Term] id: CHEBI:37767 name: elemental tin is_a: CHEBI:27008 [Term] id: CHEBI:32990 name: tin(0) synonym: "Snn" RELATED [IUPAC:] synonym: "Sn(0)" RELATED [ChEBI:] synonym: "metallic tin" RELATED [ChemIDplus:] synonym: "tin" RELATED [IUPAC:] synonym: "tin(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sn" RELATED FORMULA [ChEBI:] synonym: "[Sn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sn" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-31-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-31-5 "CAS Registry Number" is_a: CHEBI:37767 [Term] id: CHEBI:33585 name: lead molecular entities synonym: "lead compounds" RELATED [ChEBI:] synonym: "lead molecular entity" RELATED [ChEBI:] is_a: CHEBI:33582 [Term] id: CHEBI:37185 name: lead coordination entities synonym: "lead coordination compounds" RELATED [ChEBI:] synonym: "lead coordination entity" RELATED [ChEBI:] is_a: CHEBI:36562 is_a: CHEBI:33585 [Term] id: CHEBI:31767 name: lead diacetate synonym: "Blei(II)-azetat" RELATED [ChEBI:] synonym: "Bleidiacetat" RELATED [ChEBI:] synonym: "Bleidiazetat" RELATED [ChEBI:] synonym: "Bleizucker" RELATED [ChEBI:] synonym: "bis(acetato-kappa(2)O,O')lead" EXACT IUPAC_NAME [IUPAC:] synonym: "lead acetate" RELATED [ChemIDplus:] synonym: "lead acetate (anhydrous)" RELATED [ChemIDplus:] synonym: "lead diacetate" EXACT [ChemIDplus:] synonym: "lead(2+) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "plumbous acetate" RELATED [ChemIDplus:] synonym: "salt of Saturn" RELATED [ChEBI:] synonym: "sugar of lead" RELATED [ChemIDplus:] synonym: "2C2H3O2.Pb" RELATED FORMULA [KEGG DRUG:] synonym: "C4H6O4Pb" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Pb/q2*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1042008 "Gmelin Registry Number" xref: Beilstein:1099661 "Beilstein Registry Number" xref: Gmelin:21797 "Gmelin Registry Number" xref: ChemIDplus:301-04-2 "CAS Registry Number" xref: KEGG COMPOUND:301-04-2 "CAS Registry Number" xref: Gmelin:327405 "Gmelin Registry Number" xref: Beilstein:6919265 "Beilstein Registry Number" xref: KEGG DRUG:D01945 "KEGG DRUG" is_a: CHEBI:24852 is_a: CHEBI:37185 relationship: is_part_of CHEBI:33112 [Term] id: CHEBI:33112 name: lead diacetate trihydrate synonym: "lead acetate trihydrate" RELATED [ChemIDplus:] synonym: "lead diacetate trihydrate" EXACT [ChemIDplus:] synonym: "lead diacetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) acetate trihydrate" RELATED [ChemIDplus:] synonym: "C4H12O7Pb" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2/f2C2H3O2.3H2O.Pb/q2*-1;;;;m" RELATED InChI [ChEBI:] xref: Beilstein:3730298 "Beilstein Registry Number" xref: Gmelin:44555 "Gmelin Registry Number" xref: ChemIDplus:6080-56-4 "CAS Registry Number" is_a: CHEBI:35505 is_a: CHEBI:37185 [Term] id: CHEBI:37187 name: lead nitrate synonym: "Blei(II)-nitrat" RELATED [ChEBI:] synonym: "[Pb(NO3)2]" RELATED [MolBase:] synonym: "lead dinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead nitrate" EXACT [ChemIDplus:] synonym: "lead(2+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "lead(II) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "plumbous nitrate" RELATED [ChemIDplus:] synonym: "N2O6Pb" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Pb]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:10099-74-8 "CAS Registry Number" xref: NIST Chemistry WebBook:10099-74-8 "CAS Registry Number" xref: MolBase:1766 "MolBase" xref: Gmelin:7801 "Gmelin Registry Number" is_a: CHEBI:37185 [Term] id: CHEBI:37188 name: hexafluoroplumbate(2-) synonym: "PbF6(2-)" RELATED [IUPAC:] synonym: "[PbF6](2-)" RELATED [MolBase:] synonym: "hexafluoridoplumbate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoplumbate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroplumbate(2-)" EXACT [IUPAC:] synonym: "F6Pb" RELATED FORMULA [ChEBI:] synonym: "F[Pb--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Pb/h6*1H;/q;;;;;;+4/p-6/f6F.Pb/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1119 "MolBase" xref: Gmelin:325690 "Gmelin Registry Number" is_a: CHEBI:37185 [Term] id: CHEBI:37193 name: elemental lead is_a: CHEBI:33585 [Term] id: CHEBI:27889 name: lead(0) alt_id: CHEBI:6397 synonym: "Pbn" RELATED [IUPAC:] synonym: "Pb(0)" RELATED [ChEBI:] synonym: "lead" EXACT IUPAC_NAME [IUPAC:] synonym: "lead metal" RELATED [ChemIDplus:] synonym: "lead(0)" EXACT [IUPAC:] synonym: "Lead" RELATED [KEGG COMPOUND:] synonym: "Pb" RELATED [KEGG COMPOUND:] synonym: "Pb" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Pb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pb" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-92-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-92-1 "CAS Registry Number" xref: KEGG COMPOUND:7439-92-1 "CAS Registry Number" xref: KEGG COMPOUND:C06696 "KEGG COMPOUND" is_a: CHEBI:37193 [Term] id: CHEBI:37194 name: nonaplumbide(4-) synonym: "Pb9(4-)" RELATED [IUPAC:] synonym: "[Pb9](4-)" RELATED [ChEBI:] synonym: "nonaplumbide(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Pb9" RELATED FORMULA [ChEBI:] synonym: "[Pb]123[Pb]45[Pb]67[Pb]18[Pb-]29%10[Pb]%11%12[Pb-]349[Pb-]56%11[Pb-]78%10%12" RELATED SMILES [ChEBI:] synonym: "InChI=1/9Pb/q;;;;;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:328191 "Gmelin Registry Number" is_a: CHEBI:37193 is_a: CHEBI:33732 [Term] id: CHEBI:33302 name: pnictogen molecular entities synonym: "pnictogen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33675 [Term] id: CHEBI:25556 name: nitrogen molecular entities synonym: "nitrogen compounds" RELATED [ChEBI:] synonym: "nitrogen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33302 [Term] id: CHEBI:22680 name: azides def: "Compounds containing the group -N3, and salts of hydrazoic acid, HN3." [] synonym: "azides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:24631 name: hydrazines def: "Hydrazine (diazane) and its hydrocarbyl derivatives." [] synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:18853 name: 1,1-dimethylhydrazine is_a: CHEBI:24631 [Term] id: CHEBI:25996 name: phenylhydrazines is_a: CHEBI:24631 [Term] id: CHEBI:16131 name: 4-(hydroxymethyl)phenylhydrazine alt_id: CHEBI:12010 alt_id: CHEBI:20413 alt_id: CHEBI:1871 synonym: "(4-hydrazinophenyl)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydrazinobenzenemethanol" RELATED [ChemIDplus:] synonym: "p-Hydroxymethylphenylhydrazine" RELATED [ChemIDplus:] synonym: "4-hydroxymethylphenylhydrazine" RELATED [IntEnz:] synonym: "4-Hydroxymethylphenylhydrazine" RELATED [KEGG COMPOUND:] synonym: "C7H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNc1ccc(CO)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2" RELATED InChI [ChEBI:] xref: ChemIDplus:73454-78-1 "CAS Registry Number" xref: KEGG COMPOUND:C03994 "KEGG COMPOUND" is_a: CHEBI:25996 [Term] id: CHEBI:27924 name: phenylhydrazine alt_id: CHEBI:8099 alt_id: CHEBI:25995 alt_id: CHEBI:44985 synonym: "Phenylhydrazin" RELATED [NIST Chemistry WebBook:] synonym: "hydrazobenzene" RELATED [ChemIDplus:] synonym: "monophenylhydrazine" RELATED [NIST Chemistry WebBook:] synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC:] synonym: "Hydrazinobenzene" RELATED [KEGG COMPOUND:] synonym: "Phenyldiazane" RELATED [KEGG COMPOUND:] synonym: "Phenylhydrazine" EXACT [KEGG COMPOUND:] synonym: "1-PHENYLHYDRAZINE" RELATED [MSDchem:] synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:100-63-0 "CAS Registry Number" xref: Gmelin:26849 "Gmelin Registry Number" xref: Beilstein:606080 "Beilstein Registry Number" xref: KEGG COMPOUND:100-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C02304 "KEGG COMPOUND" xref: ChemIDplus:100-63-0 "CAS Registry Number" xref: MSDchem:PHZ "MSDchem" is_a: CHEBI:25996 [Term] id: CHEBI:28306 name: semicarbazide alt_id: CHEBI:9102 alt_id: CHEBI:26644 synonym: "Aminoharnstoff" RELATED [ChEBI:] synonym: "Carbamidsaeurehydrazid" RELATED [ChEBI:] synonym: "Semikarbazid" RELATED [NIST Chemistry WebBook:] synonym: "carbamylhydrazine" RELATED [ChemIDplus:] synonym: "carbazamide" RELATED [ChemIDplus:] synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Aminourea" RELATED [KEGG COMPOUND:] synonym: "Carbamoylhydrazine" RELATED [KEGG COMPOUND:] synonym: "Hydrazinecarboxamide" RELATED [KEGG COMPOUND:] synonym: "Semicarbazide" EXACT [KEGG COMPOUND:] synonym: "CH5N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "NNC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/f/h4H,2H2" RELATED InChI [ChEBI:] xref: Gmelin:100758 "Gmelin Registry Number" xref: Beilstein:506319 "Beilstein Registry Number" xref: NIST Chemistry WebBook:57-56-7 "CAS Registry Number" xref: KEGG COMPOUND:57-56-7 "CAS Registry Number" xref: KEGG COMPOUND:C02077 "KEGG COMPOUND" xref: ChemIDplus:57-56-7 "CAS Registry Number" is_a: CHEBI:29347 is_a: CHEBI:24631 [Term] id: CHEBI:48228 name: semicarbazido group synonym: "2-(aminocarbonyl)hydrazin-1-yl" RELATED [IUPAC:] synonym: "2-carbamoylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "-NH-NH-CO-NH2" RELATED [IUPAC:] synonym: "H2N-CO-NH-NH-" RELATED [IUPAC:] synonym: "semicarbazido" RELATED [IUPAC:] synonym: "CH4N3O" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:28306 [Term] id: CHEBI:26469 name: quaternary nitrogen compounds is_a: CHEBI:25556 [Term] id: CHEBI:35273 name: quaternary ammonium salts alt_id: CHEBI:26468 alt_id: CHEBI:35268 def: "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually hydrocarbyl) groups." [] synonym: "quaternary ammonium compound" RELATED [ChEBI:] synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "quaternary ammonium salt" RELATED [ChEBI:] is_a: CHEBI:46850 is_a: CHEBI:26469 [Term] id: CHEBI:2417 name: acetylcholine chloride synonym: "(2-Hydroxyethyl)trimethylammonium chloride acetate" RELATED [ChemIDplus:] synonym: "2-Acetoxyethyltrimethylammonium chloride" RELATED [ChemIDplus:] synonym: "2-acetyloxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylcholine chloride" EXACT [KEGG COMPOUND:] synonym: "Chloroacetylcholine" RELATED [ChemIDplus:] synonym: "Miochol" RELATED [ChemIDplus:] synonym: "C7H16NO2.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CC(=O)OCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/fC7H16NO2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:60-31-1 "CAS Registry Number" xref: KEGG COMPOUND:60-31-1 "CAS Registry Number" xref: KEGG COMPOUND:C08201 "KEGG COMPOUND" is_a: CHEBI:35273 [Term] id: CHEBI:50142 name: methacholine chloride synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Provocholine" RELATED BRAND_NAME [KEGG DRUG:] synonym: "methacholine chloride" RELATED INN [KEGG DRUG:] synonym: "C8H18ClNO2" RELATED FORMULA [ChEBI:] synonym: "C8H18NO2.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].CC(C[N+](C)(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1/fC8H18NO2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: KEGG DRUG:D04970 "KEGG DRUG" is_a: CHEBI:35273 [Term] id: CHEBI:3567 name: cetyltrimethylammonium bromide synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Cetrimonium bromide" RELATED [KEGG COMPOUND:] synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:] synonym: "Trimethylcetylammonium bromide" RELATED [KEGG COMPOUND:] synonym: "hexadecyltrimethylammonium bromide" RELATED [ChemIDplus:] synonym: "C19H42BrN" RELATED FORMULA [ChEBI:] synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1" RELATED InChI [ChEBI:] xref: Gmelin:156228 "Gmelin Registry Number" xref: Beilstein:3598189 "Beilstein Registry Number" xref: ChemIDplus:57-09-0 "CAS Registry Number" xref: KEGG COMPOUND:57-09-0 "CAS Registry Number" xref: KEGG COMPOUND:C11275 "KEGG COMPOUND" is_a: CHEBI:35273 [Term] id: CHEBI:35277 name: iminium salts def: "Salts in which the cation has the structure R2C=N(+)R2. Thus N-hydronated imines and their N-substituted derivatives." [] synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26469 is_a: CHEBI:24868 [Term] id: CHEBI:35286 name: iminium ions def: "Cations of structure R2C=N(+)R2." [] synonym: "iminium cations" RELATED [ChEBI:] synonym: "iminium ion" RELATED [ChEBI:] relationship: is_part_of CHEBI:35277 is_a: CHEBI:26469 [Term] id: CHEBI:30087 name: guanidinium synonym: "[C(NH2)3](+)" RELATED [ChEBI:] synonym: "diaminomethaniminium" RELATED [IUPAC:] synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6N3" RELATED FORMULA [ChEBI:] synonym: "NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1902006 "Beilstein Registry Number" xref: Gmelin:239627 "Gmelin Registry Number" is_a: CHEBI:35286 relationship: is_conjugate_acid_of CHEBI:42820 [Term] id: CHEBI:35284 name: ammonium betaines def: "Neutral molecules having charge-separated forms with an ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] is_a: CHEBI:35281 is_a: CHEBI:26469 [Term] id: CHEBI:22860 name: amino-acid betaines def: "Glycine betaine (N,N,N-trimethylammonioacetate) and similar zwitterionic compounds derived from other amino acids." [] synonym: "amino acid betaines" RELATED [ChEBI:] synonym: "betaines" RELATED [ChEBI:] is_a: CHEBI:35284 [Term] id: CHEBI:35285 name: iminium betaines is_a: CHEBI:35281 is_a: CHEBI:26469 [Term] id: CHEBI:33455 name: nitrogen oxoacids synonym: "oxoacids of nitrogen" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:25556 [Term] id: CHEBI:48107 name: nitric acid alt_id: CHEBI:25545 alt_id: CHEBI:7580 synonym: "HONO2" RELATED [NIST Chemistry WebBook:] synonym: "HNO3" RELATED [IUPAC:] synonym: "Salpetersaeure" RELATED [ChemIDplus:] synonym: "[NO2(OH)]" RELATED [IUPAC:] synonym: "acide azotique" RELATED [ChEBI:] synonym: "acide nitrique" RELATED [ChemIDplus:] synonym: "azotic acid" RELATED [ChemIDplus:] synonym: "hydrogen nitrate" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Nitrate" RELATED [KEGG COMPOUND:] synonym: "Nitric acid" EXACT [KEGG COMPOUND:] synonym: "HNO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1576 "Gmelin Registry Number" xref: ChemIDplus:7697-37-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7697-37-2 "CAS Registry Number" xref: KEGG DRUG:D02313 "KEGG DRUG" xref: KEGG COMPOUND:C00244 "KEGG COMPOUND" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:17632 [Term] id: CHEBI:29794 name: nitrooxy group synonym: "-O-NO2" RELATED [IUPAC:] synonym: "-ONO2" RELATED [IUPAC:] synonym: "O2N-O-" RELATED [IUPAC:] synonym: "nitrooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "NO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48107 is_a: CHEBI:33246 [Term] id: CHEBI:25544 name: nitrates relationship: has_functional_parent CHEBI:48107 [Term] id: CHEBI:25567 name: nitrous acid synonym: "HNO2" RELATED [IUPAC:] synonym: "[NO(OH)]" RELATED [IUPAC:] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrosyl hydroxide" RELATED [NIST Chemistry WebBook:] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]ON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7782-77-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-77-6 "CAS Registry Number" xref: Gmelin:983 "Gmelin Registry Number" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:16301 [Term] id: CHEBI:24758 name: hyponitrites is_a: CHEBI:25567 [Term] id: CHEBI:25549 name: nitrites relationship: has_functional_parent CHEBI:25567 [Term] id: CHEBI:46648 name: nitrite salts is_a: CHEBI:25549 [Term] id: CHEBI:46649 name: nitrite esters is_a: CHEBI:25549 [Term] id: CHEBI:29271 name: peroxynitric acid synonym: "(dioxidanido)dioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO4" RELATED [IUPAC:] synonym: "[NO2(OOH)]" RELATED [IUPAC:] synonym: "azoperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO4" RELATED FORMULA [ChEBI:] synonym: "[H]OON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H" RELATED InChI [ChEBI:] xref: ChemIDplus:26404-66-0 "CAS Registry Number" xref: NIST Chemistry WebBook:26404-66-0 "CAS Registry Number" xref: Gmelin:49370 "Gmelin Registry Number" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:29270 [Term] id: CHEBI:25942 name: peroxynitrous acid synonym: "(dioxidanido)oxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HNO(O2)" RELATED [IUPAC:] synonym: "[NO(OOH)]" RELATED [IUPAC:] synonym: "azoperoxous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidanidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "peroxynitrous acid" EXACT [ChEBI:] synonym: "peroxynitrous acid" EXACT [IUPAC:] synonym: "HNO3" RELATED FORMULA [ChEBI:] synonym: "[H]OON=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HNO3/c2-1-4-3/h3H" RELATED InChI [ChEBI:] xref: ChemIDplus:14691-52-2 "CAS Registry Number" xref: Gmelin:49207 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:25941 is_a: CHEBI:33455 [Term] id: CHEBI:14428 name: hyponitrous acid synonym: "1,4-dihydrido-2,3-diazy-1,4-dioxy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED [IUPAC:] synonym: "Hyponitrous acid" EXACT [KEGG COMPOUND:] synonym: "[HON=NOH]" RELATED [IUPAC:] synonym: "diazenediol" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxido-1kappaO,2kappaO-dinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:] synonym: "hyponitrous acid" EXACT [IntEnz:] synonym: "H2N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "ON=NO" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/f/h3-4H" RELATED InChI [ChEBI:] xref: Gmelin:141300 "Gmelin Registry Number" xref: KEGG COMPOUND:14448-38-5 "CAS Registry Number" xref: NIST Chemistry WebBook:14448-38-5 "CAS Registry Number" xref: KEGG COMPOUND:C01818 "KEGG COMPOUND" is_a: CHEBI:33455 relationship: is_conjugate_acid_of CHEBI:50115 [Term] id: CHEBI:37766 name: azinic acid synonym: "NH2(O)(OH)" RELATED [IUPAC:] synonym: "azinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazane oxide" RELATED [ChEBI:] synonym: "H3NO2" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3NO2/c2-1-3/h2H,1H2" RELATED InChI [ChEBI:] is_a: CHEBI:33455 [Term] id: CHEBI:29771 name: azinoyl group synonym: "-NH2(O)" RELATED [IUPAC:] synonym: "azinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-azanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:37766 [Term] id: CHEBI:37769 name: azonic acid synonym: "NH(O)(OH)2" RELATED [IUPAC:] synonym: "azonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyazane oxide" RELATED [ChEBI:] synonym: "H3NO3" RELATED FORMULA [ChEBI:] synonym: "[H][N+](O)(O)[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3NO3/c2-1(3)4/h1-3H" RELATED InChI [ChEBI:] is_a: CHEBI:33455 [Term] id: CHEBI:37768 name: azonoyl group relationship: is_substituent_group_from CHEBI:37769 [Term] id: CHEBI:35276 name: ammonium compounds def: "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups." [] synonym: "ammonium compounds" EXACT [IUPAC:] synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:46850 name: organoammonium salts is_a: CHEBI:35276 [Term] id: CHEBI:48884 name: azaheterocycle salicylate salts synonym: "azaheterocycle salicylate salt" RELATED [ChEBI:] is_a: CHEBI:46850 [Term] id: CHEBI:48883 name: physostigmine salicylate synonym: "(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Antilirium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C15H21N3O2.C7H6O3" RELATED FORMULA [KEGG DRUG:] synonym: "C22H27N3O5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)c1ccccc1O.[H][C@]23N(C)CC[C@@]2(C)c4cc(OC(=O)NC)ccc4N3C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1/f/h16H;9H" RELATED InChI [ChEBI:] xref: KEGG DRUG:D02418 "KEGG DRUG" is_a: CHEBI:48884 [Term] id: CHEBI:47704 name: ammonium salts synonym: "Ammoniumsalz" RELATED [ChEBI:] synonym: "Ammoniumsalze" RELATED [ChEBI:] synonym: "ammonium salt" RELATED [ChEBI:] is_a: CHEBI:35276 [Term] id: CHEBI:30068 name: ammonium hexacyanoferrate(3-) synonym: "(NH4)3[Fe(CN)6]" RELATED [IUPAC:] synonym: "ammonium ferricyanide" RELATED [ChemIDplus:] synonym: "ammonium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "triammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "triammonium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6H12FeN9" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3/f6CN.Fe.3H4N/h;;;;;;;3*1H/q;;;;;;m;3*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14221-48-8 "CAS Registry Number" is_a: CHEBI:36296 is_a: CHEBI:47704 [Term] id: CHEBI:30067 name: ammonium hexacyanoferrate(4-) synonym: "(NH4)4[Fe(CN)6]" RELATED [IUPAC:] synonym: "ammonium ferrocyanide" RELATED [ChemIDplus:] synonym: "ammonium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "tetraammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraammonium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6H16FeN10" RELATED FORMULA [ChEBI:] synonym: "[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4/f6CN.Fe.4H4N/h;;;;;;;4*1H/q;;;;;;m;4*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14481-29-9 "CAS Registry Number" xref: Gmelin:46775 "Gmelin Registry Number" is_a: CHEBI:36294 is_a: CHEBI:47704 [Term] id: CHEBI:32988 name: amides alt_id: CHEBI:22473 alt_id: CHEBI:2633 def: "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] synonym: "amides" EXACT IUPAC_NAME [IUPAC:] synonym: "Amide" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00241 "KEGG COMPOUND" is_a: CHEBI:25556 [Term] id: CHEBI:33256 name: primary amides synonym: "primary amide" RELATED [IUPAC:] synonym: "primary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:37622 name: carboxamides alt_id: CHEBI:35354 alt_id: CHEBI:35355 def: "Amides of carboxylic acids, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom." [] synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC:] synonym: "primary carboxamide" RELATED [ChEBI:] synonym: "NC([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33256 [Term] id: CHEBI:46737 name: amido monocarboxylic acid amides is_a: CHEBI:37622 [Term] id: CHEBI:29347 name: monocarboxylic acid amides alt_id: CHEBI:13211 alt_id: CHEBI:22207 alt_id: CHEBI:25383 alt_id: CHEBI:6977 synonym: "monocarboxylic acid amide" RELATED [IntEnz:] is_a: CHEBI:37622 [Term] id: CHEBI:28619 name: acrylamide alt_id: CHEBI:22215 alt_id: CHEBI:2441 synonym: "Akrylamid" RELATED [NIST Chemistry WebBook:] synonym: "ethylenecarboxamide" RELATED [NIST Chemistry WebBook:] synonym: "2-Propenamide" RELATED [KEGG COMPOUND:] synonym: "Acrylamide" EXACT [KEGG COMPOUND:] synonym: "prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" RELATED InChI [ChEBI:] xref: Beilstein:605349 "Beilstein Registry Number" xref: ChemIDplus:79-06-1 "CAS Registry Number" xref: NIST Chemistry WebBook:79-06-1 "CAS Registry Number" xref: Gmelin:81842 "Gmelin Registry Number" xref: UM-BBD:c0149 "UM-BBD compID" xref: KEGG COMPOUND:79-06-1 "CAS Registry Number" xref: KEGG COMPOUND:C01659 "KEGG COMPOUND" is_a: CHEBI:29347 is_a: CHEBI:22216 [Term] id: CHEBI:17352 name: (R)-mandelamide alt_id: CHEBI:343 alt_id: CHEBI:18687 alt_id: CHEBI:11003 synonym: "(2R)-2-hydroxy-2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-Mandelamide" EXACT [KEGG COMPOUND:] synonym: "(R)-mandelamide" EXACT [IntEnz:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)[C@H](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1/f/h9H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07301 "KEGG COMPOUND" is_a: CHEBI:29347 [Term] id: CHEBI:4657 name: disopyramide is_a: CHEBI:29347 [Term] id: CHEBI:38839 name: N,N-diethyl-3-hydroxybut-2-enamide synonym: "N,N-diethyl-3-hydroxybut-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(=C(C)O)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: Beilstein:3048481 "Beilstein Registry Number" is_a: CHEBI:29347 [Term] id: CHEBI:23247 name: cinnamamides is_a: CHEBI:29347 [Term] id: CHEBI:23246 name: cinnamamide is_a: CHEBI:23247 [Term] id: CHEBI:32818 name: N-(4-guanidinobutyl)-4-hydroxycinnamamide alt_id: CHEBI:12430 alt_id: CHEBI:21470 alt_id: CHEBI:21469 alt_id: CHEBI:7089 synonym: "N-(4-guanidinobutyl)-4-hydroxycinnamamide" EXACT [ChEBI:] synonym: "N-(4-guanidinobutyl)-N(4)-hydroxycinnamamide" RELATED [IntEnz:] synonym: "N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-coumarylagmatine" RELATED [ChEBI:] synonym: "coumarylagmatine" RELATED [ChEBI:] synonym: "C14H20N4O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=N)NCCCCNC(=O)C=CC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)" RELATED InChI [ChEBI:] xref: Beilstein:2658799 "Beilstein Registry Number" xref: KEGG COMPOUND:C04498 "KEGG COMPOUND" is_a: CHEBI:23247 [Term] id: CHEBI:27662 name: benzquinamide alt_id: CHEBI:22738 alt_id: CHEBI:3046 synonym: "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [ChEBI:] synonym: "2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" RELATED [NIST Chemistry WebBook:] synonym: "3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "BZQ" RELATED [NIST Chemistry WebBook:] synonym: "Benzchinamid" RELATED [ChEBI:] synonym: "Emete-Con" RELATED [NIST Chemistry WebBook:] synonym: "benzochinamide" RELATED [ChemIDplus:] synonym: "benzquinamide" EXACT [NIST Chemistry WebBook:] synonym: "C22H32N2O5" RELATED FORMULA [KEGG DRUG:] synonym: "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" RELATED InChI [ChEBI:] xref: Beilstein:502385 "Beilstein Registry Number" xref: ChemIDplus:63-12-7 "CAS Registry Number" xref: KEGG DRUG:D00243 "KEGG DRUG" xref: NIST Chemistry WebBook:63-12-7 "CAS Registry Number" is_a: CHEBI:29347 [Term] id: CHEBI:36381 name: (2S,3S,11bS)-benzquinamide synonym: "(2S,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc3cc(OC)c(OC)cc23)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:502386 "Beilstein Registry Number" is_a: CHEBI:27662 [Term] id: CHEBI:36382 name: (2R,3S,11bS)-benzquinamide synonym: "(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H32N2O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc3cc(OC)c(OC)cc23)C(=O)N(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:502387 "Beilstein Registry Number" is_a: CHEBI:27662 [Term] id: CHEBI:22645 name: arenecarboxamides is_a: CHEBI:29347 [Term] id: CHEBI:22702 name: benzamides is_a: CHEBI:22645 [Term] id: CHEBI:28179 name: benzamide alt_id: CHEBI:3021 alt_id: CHEBI:46351 alt_id: CHEBI:22701 synonym: "Benzenecarboxamide" RELATED [ChemIDplus:] synonym: "Benzoic acid amide" RELATED [ChemIDplus:] synonym: "Benzoylamide" RELATED [ChemIDplus:] synonym: "Phenylcarboxamide" RELATED [ChemIDplus:] synonym: "Phenylcarboxyamide" RELATED [ChemIDplus:] synonym: "benzamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Benzamide" EXACT [KEGG COMPOUND:] synonym: "C7H7NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2" RELATED InChI [ChEBI:] xref: Beilstein:385876 "Beilstein Registry Number" xref: ChemIDplus:55-21-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55-21-0 "CAS Registry Number" xref: KEGG COMPOUND:55-21-0 "CAS Registry Number" xref: KEGG COMPOUND:C09815 "KEGG COMPOUND" xref: ChEBI:c0368 "UM-BBD compID" is_a: CHEBI:22702 [Term] id: CHEBI:27796 name: trimethobenzamide alt_id: CHEBI:27123 alt_id: CHEBI:9730 is_a: CHEBI:22702 [Term] id: CHEBI:21448 name: N,N-diethyl-m-toluamide is_a: CHEBI:22702 [Term] id: CHEBI:22216 name: acrylamides is_a: CHEBI:29347 [Term] id: CHEBI:15659 name: (E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:10945 alt_id: CHEBI:274 alt_id: CHEBI:18626 synonym: "(2E)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [IntEnz:] synonym: "(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)\\C(=C\\C1=CC=C(O1)[N+]([O-])=O)C2=CC=CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04621 "KEGG COMPOUND" is_a: CHEBI:22216 [Term] id: CHEBI:15660 name: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide alt_id: CHEBI:11079 alt_id: CHEBI:450 alt_id: CHEBI:18811 synonym: "(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [IntEnz:] synonym: "(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [KEGG COMPOUND:] synonym: "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:] synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)\\C(=C/C1=CC=C(O1)[N+]([O-])=O)C2=CC=CO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04622 "KEGG COMPOUND" is_a: CHEBI:22216 [Term] id: CHEBI:22160 name: acetamides is_a: CHEBI:29347 [Term] id: CHEBI:27856 name: acetamide alt_id: CHEBI:2385 alt_id: CHEBI:40563 alt_id: CHEBI:22159 synonym: "Acetamid" RELATED [ChEBI:] synonym: "Azetamid" RELATED [ChEBI:] synonym: "CH3CONH2" RELATED [NIST Chemistry WebBook:] synonym: "Essigsaeureamid" RELATED [ChEBI:] synonym: "Ethanamid" RELATED [ChEBI:] synonym: "acetic acid amide" RELATED [ChemIDplus:] synonym: "ethanamide" RELATED [NIST Chemistry WebBook:] synonym: "methanecarboxamide" RELATED [ChemIDplus:] synonym: "Acetamide" EXACT [KEGG COMPOUND:] synonym: "acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "ACETAMIDE" EXACT [MSDchem:] synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1071207 "Beilstein Registry Number" xref: Gmelin:1500 "Gmelin Registry Number" xref: NIST Chemistry WebBook:60-35-5 "CAS Registry Number" xref: KEGG COMPOUND:60-35-5 "CAS Registry Number" xref: KEGG COMPOUND:C06244 "KEGG COMPOUND" xref: MSDchem:ACM "MSDchem" xref: ChemIDplus:60-35-5 "CAS Registry Number" xref: UM-BBD:c0658 "UM-BBD compID" relationship: is_tautomer_of CHEBI:49028 is_a: CHEBI:22160 [Term] id: CHEBI:32497 name: thioacetamide synonym: "Acetothioamide" RELATED [ChemIDplus:] synonym: "TAA" RELATED [NIST Chemistry WebBook:] synonym: "Thiacetamide" RELATED [ChemIDplus:] synonym: "Thioacetimidic acid" RELATED [ChemIDplus:] synonym: "Thioactamide" RELATED [NIST Chemistry WebBook:] synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NS" RELATED FORMULA [ChemIDplus:] synonym: "CC(N)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" RELATED InChI [ChEBI:] xref: Beilstein:506006 "Beilstein Registry Number" xref: ChemIDplus:62-55-5 "CAS Registry Number" relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:38731 name: N-methyl-2-sulfanylacetamide synonym: "2-mercapto-N-methylacetamide" RELATED [ChEBI:] synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI:] synonym: "C3H7NOS" RELATED FORMULA [ChEBI:] synonym: "CNC(=O)CS" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1740652 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:27856 [Term] id: CHEBI:48374 name: acetamido group alt_id: CHEBI:48072 alt_id: CHEBI:47971 synonym: "-NH-CO-CH3" RELATED [IUPAC:] synonym: "acetylamino" RELATED [IUPAC:] synonym: "AcNH-" RELATED [ChEBI:] synonym: "CH3-CO-NH-" RELATED [IUPAC:] synonym: "acetamido" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H4NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27856 [Term] id: CHEBI:48073 name: acetylazanediyl group synonym: "CH3-CO-N<" RELATED [IUPAC:] synonym: "acetylazanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3NO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27856 [Term] id: CHEBI:48075 name: acetylimino group synonym: "CH3-CO-N=" RELATED [IUPAC:] synonym: "acetylimino" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3N" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:27856 [Term] id: CHEBI:18177 name: N-acetylphenylethylamine alt_id: CHEBI:12581 alt_id: CHEBI:7220 alt_id: CHEBI:21627 synonym: "N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-beta-phenylethylacetamide" RELATED [ChemIDplus:] synonym: "N-acetylphenethylamine" RELATED [ChemIDplus:] synonym: "N-phenethylacetamide" RELATED [ChemIDplus:] synonym: "N-acetylphenylethylamine" EXACT [IntEnz:] synonym: "N-(2-Phenylethyl)-acetamide" RELATED [KEGG COMPOUND:] synonym: "N-Acetylphenylethylamine" EXACT [KEGG COMPOUND:] synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:2208721 "Beilstein Registry Number" xref: ChemIDplus:877-95-2 "CAS Registry Number" xref: NIST Chemistry WebBook:877-95-2 "CAS Registry Number" xref: KEGG COMPOUND:877-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C06746 "KEGG COMPOUND" is_a: CHEBI:22160 [Term] id: CHEBI:46195 name: paracetamol alt_id: CHEBI:2386 alt_id: CHEBI:46191 synonym: "APAP" RELATED [DrugBank:] synonym: "acetaminophene" RELATED [ChEBI:] synonym: "acetaminofen" RELATED [ChemIDplus:] synonym: "paracetamol" RELATED INN [ChEBI:] synonym: "paracetamol" RELATED INN [ChEBI:] synonym: "paracetamolum" RELATED INN [ChemIDplus:] synonym: "4'-hydroxyacetanilide" RELATED [ChemIDplus:] synonym: "4-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-acetamidophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-acetaminophenol" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxyacetanilide" RELATED [NIST Chemistry WebBook:] synonym: "p-hydroxyphenolacetamide" RELATED [NIST Chemistry WebBook:] synonym: "Acetaminophen" RELATED [KEGG COMPOUND:] synonym: "Tylenol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "paracetamol" RELATED INN [KEGG DRUG:] synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccc(O)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: KEGG DRUG:D00217 "KEGG DRUG" xref: DrugBank:DB00316 "DrugBank" xref: ChemIDplus:103-90-2 "CAS Registry Number" xref: KEGG COMPOUND:103-90-2 "CAS Registry Number" xref: NIST Chemistry WebBook:103-90-2 "CAS Registry Number" xref: Beilstein:2208089 "Beilstein Registry Number" xref: KEGG COMPOUND:C06804 "KEGG COMPOUND" xref: MSDchem:TYL "MSDchem" is_a: CHEBI:22160 [Term] id: CHEBI:28884 name: N-phenylacetamide alt_id: CHEBI:22164 alt_id: CHEBI:7331 synonym: "N-acetylaminobenzene" RELATED [NIST Chemistry WebBook:] synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetanilid" RELATED [ChemIDplus:] synonym: "acetamidobenzene" RELATED [ChemIDplus:] synonym: "acetic acid anilide" RELATED [ChemIDplus:] synonym: "Acetanilide" RELATED [KEGG COMPOUND:] synonym: "N-Phenylacetamide" EXACT [KEGG COMPOUND:] synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)Nc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H" RELATED InChI [ChEBI:] xref: ChemIDplus:103-84-4 "CAS Registry Number" xref: NIST Chemistry WebBook:103-84-4 "CAS Registry Number" xref: Beilstein:606468 "Beilstein Registry Number" xref: Gmelin:82833 "Gmelin Registry Number" xref: UM-BBD:c0657 "UM-BBD compID" xref: KEGG COMPOUND:103-84-4 "CAS Registry Number" xref: KEGG COMPOUND:C07565 "KEGG COMPOUND" is_a: CHEBI:22160 [Term] id: CHEBI:8050 name: phenacetin synonym: "1-Acetamido-4-ethoxybenzene" RELATED [ChemIDplus:] synonym: "4-Ethoxyacetanilide" RELATED [ChemIDplus:] synonym: "N-(4-ethoxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetophenetidin" RELATED [KEGG COMPOUND:] synonym: "Acetophenetidine" RELATED [DrugBank:] synonym: "Acetophenetin" RELATED [DrugBank:] synonym: "Acetphenetidin" RELATED [DrugBank:] synonym: "Achrocidin" RELATED BRAND_NAME [DrugBank:] synonym: "Codempiral" RELATED BRAND_NAME [DrugBank:] synonym: "Commotional" RELATED BRAND_NAME [DrugBank:] synonym: "Contradol" RELATED BRAND_NAME [DrugBank:] synonym: "Contradouleur" RELATED BRAND_NAME [DrugBank:] synonym: "Fenacetina" RELATED INN [ChemIDplus:] synonym: "Phenacetin" EXACT [KEGG COMPOUND:] synonym: "Phenacetine" RELATED INN [ChemIDplus:] synonym: "Phenacetinum" RELATED INN [ChemIDplus:] synonym: "phenacetin" RELATED INN [ChEBI:] synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOC1=CC=C(NC(C)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)" RELATED InChI [ChEBI:] xref: ChemIDplus:62-44-2 "CAS Registry Number" xref: KEGG COMPOUND:62-44-2 "CAS Registry Number" xref: NIST Chemistry WebBook:62-44-2 "CAS Registry Number" xref: KEGG COMPOUND:C07591 "KEGG COMPOUND" xref: KEGG DRUG:D00569 "KEGG DRUG" xref: DrugBank:DB03783 "DrugBank" relationship: has_functional_parent CHEBI:28884 is_a: CHEBI:35481 is_a: CHEBI:49110 [Term] id: CHEBI:21740 name: N-isopropylacetanilide is_a: CHEBI:22160 [Term] id: CHEBI:27643 name: N,N-Diethylphenylacetamide alt_id: CHEBI:21449 alt_id: CHEBI:7072 is_a: CHEBI:22160 [Term] id: CHEBI:30321 name: 2-hydroxyacetamide synonym: "2-Hydroxyacetimidic acid" RELATED [ChemIDplus:] synonym: "2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Glycolamide" RELATED [ChemIDplus:] synonym: "Glycollamide" RELATED [ChemIDplus:] synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)" RELATED InChI [ChEBI:] xref: ChemIDplus:598-42-5 "CAS Registry Number" is_a: CHEBI:22160 [Term] id: CHEBI:28515 name: acetoacetamide alt_id: CHEBI:22171 alt_id: CHEBI:2390 synonym: "3-oxobutanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "acetoacetic acid amide" RELATED [ChemIDplus:] synonym: "acetylacetamide" RELATED [ChemIDplus:] synonym: "AAA" RELATED [KEGG COMPOUND:] synonym: "Acetoacetamide" EXACT [KEGG COMPOUND:] synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)/f/h5H2" RELATED InChI [ChEBI:] xref: ChemIDplus:5977-14-0 "CAS Registry Number" xref: KEGG COMPOUND:5977-14-0 "CAS Registry Number" xref: KEGG COMPOUND:C11106 "KEGG COMPOUND" is_a: CHEBI:29347 [Term] id: CHEBI:46937 name: QX-314 synonym: "2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H27N2O" RELATED FORMULA [ChEBI:] synonym: "CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1/fC16H27N2O/h17H/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:21306-56-9 "CAS Registry Number" xref: Beilstein:3909550 "Beilstein Registry Number" is_a: CHEBI:36333 is_a: CHEBI:29347 [Term] id: CHEBI:23690 name: dicarboxylic acid amides is_a: CHEBI:37622 [Term] id: CHEBI:35735 name: dicarboxylic acid monoamides alt_id: CHEBI:13210 alt_id: CHEBI:6976 alt_id: CHEBI:23691 is_a: CHEBI:23690 [Term] id: CHEBI:35779 name: dicarboxylic acid diamides synonym: "dicarboxylic acid diamide" RELATED [ChEBI:] is_a: CHEBI:23690 [Term] id: CHEBI:38800 name: benzenedicarboxamide synonym: "benzenedicarboxamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:35779 [Term] id: CHEBI:48248 name: oxamide synonym: "1-carbamoylformimidic acid" RELATED [ChemIDplus:] synonym: "diaminoglyoxal" RELATED [ChemIDplus:] synonym: "ethanediamide" EXACT IUPAC_NAME [IUPAC:] synonym: "oxalamide" RELATED [ChemIDplus:] synonym: "oxalic acid diamide" RELATED [ChemIDplus:] synonym: "oxamimidic acid" RELATED [ChemIDplus:] synonym: "C2H4N2O2" RELATED FORMULA [ChemIDplus:] synonym: "NC(=O)C(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)/f/h3-4H2" RELATED InChI [ChEBI:] xref: Beilstein:1743262 "Beilstein Registry Number" xref: ChemIDplus:471-46-5 "CAS Registry Number" xref: NIST Chemistry WebBook:471-46-5 "CAS Registry Number" is_a: CHEBI:35779 [Term] id: CHEBI:18058 name: oxamic acid alt_id: CHEBI:25740 alt_id: CHEBI:7818 alt_id: CHEBI:14708 alt_id: CHEBI:44589 synonym: "amino(oxo)acetic acid" RELATED [ChEBI:] synonym: "oxamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Oxalic monoamide" RELATED [KEGG COMPOUND:] synonym: "Oxamate" RELATED [KEGG COMPOUND:] synonym: "Oxamic acid" EXACT [KEGG COMPOUND:] synonym: "oxamic acid" EXACT [IntEnz:] synonym: "C2H3NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:471-47-6 "CAS Registry Number" xref: KEGG COMPOUND:C01444 "KEGG COMPOUND" is_a: CHEBI:23690 [Term] id: CHEBI:28734 name: oxaloacetamide alt_id: CHEBI:24188 alt_id: CHEBI:10559 is_a: CHEBI:23690 [Term] id: CHEBI:37672 name: phosphonamides is_a: CHEBI:37588 is_a: CHEBI:33256 [Term] id: CHEBI:35358 name: sulfonamides def: "Amides of sulfonic acids RS(=O)2NR'2." [] synonym: "sulfonamides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33552 is_a: CHEBI:33256 [Term] id: CHEBI:45373 name: sulfanilamide alt_id: CHEBI:45370 alt_id: CHEBI:9333 synonym: "SULFANILAMIDE" EXACT [MSDchem:] synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "p-aminobenzenesulfamide" RELATED [NIST Chemistry WebBook:] synonym: "p-aminobenzenesulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "Streptocide" RELATED [NIST Chemistry WebBook:] synonym: "Sulfamine" RELATED [KEGG COMPOUND:] synonym: "Sulfanilamide" EXACT [KEGG COMPOUND:] synonym: "sulfamine" RELATED [NIST Chemistry WebBook:] synonym: "C6H8N2O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Nc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2" RELATED InChI [ChEBI:] xref: MSDchem:SAN "MSDchem" xref: Beilstein:511852 "Beilstein Registry Number" xref: ChemIDplus:63-74-1 "CAS Registry Number" xref: KEGG COMPOUND:63-74-1 "CAS Registry Number" xref: NIST Chemistry WebBook:63-74-1 "CAS Registry Number" xref: Gmelin:83068 "Gmelin Registry Number" xref: KEGG COMPOUND:C07458 "KEGG COMPOUND" is_a: CHEBI:35358 [Term] id: CHEBI:9332 name: sulfamethoxazole synonym: "3-(p-Aminophenylsulfonamido)-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "3-Sulfanilamido-5-methylisoxazole" RELATED [ChemIDplus:] synonym: "4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" RELATED [ChemIDplus:] synonym: "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Gantanol (TN)" RELATED [KEGG DRUG:] synonym: "Sulfamethoxazole" EXACT [KEGG COMPOUND:] synonym: "C10H11N3O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H" RELATED InChI [ChEBI:] xref: Gmelin:226453 "Gmelin Registry Number" xref: ChemIDplus:723-46-6 "CAS Registry Number" xref: KEGG COMPOUND:723-46-6 "CAS Registry Number" xref: KEGG COMPOUND:C07315 "KEGG COMPOUND" xref: KEGG DRUG:D00447 "KEGG DRUG" is_a: CHEBI:33282 is_a: CHEBI:35441 relationship: has_functional_parent CHEBI:45373 [Term] id: CHEBI:34435 name: toluene-4-sulfonamide synonym: "4-Toluenesulfonamide" RELATED [KEGG COMPOUND:] synonym: "4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Tosylamide" RELATED [ChemIDplus:] synonym: "p-Toluenesulfonamide" RELATED [ChemIDplus:] synonym: "p-Tolylsulfonamide" RELATED [NIST Chemistry WebBook:] synonym: "p-Tosylamide" RELATED [ChemIDplus:] synonym: "C7H9NO2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cc1ccc(cc1)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/f/h8H2" RELATED InChI [ChEBI:] xref: Beilstein:472689 "Beilstein Registry Number" xref: ChemIDplus:70-55-3 "CAS Registry Number" xref: KEGG COMPOUND:70-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:70-55-3 "CAS Registry Number" xref: KEGG COMPOUND:C14412 "KEGG COMPOUND" is_a: CHEBI:35358 [Term] id: CHEBI:3602 name: chloraminophenamide is_a: CHEBI:35358 [Term] id: CHEBI:35085 name: benzene-1-3-disulfonamide is_a: CHEBI:35358 [Term] id: CHEBI:46950 name: sultams def: "Sulfonamides in which the S-N bond is part of a ring" [] is_a: CHEBI:35358 [Term] id: CHEBI:17102 name: phosphoramides alt_id: CHEBI:26076 alt_id: CHEBI:14827 alt_id: CHEBI:8162 is_a: CHEBI:33256 [Term] id: CHEBI:24565 name: hexamethylphosphoramide is_a: CHEBI:25435 is_a: CHEBI:17102 [Term] id: CHEBI:35467 name: phosphorodiamides is_a: CHEBI:17102 [Term] id: CHEBI:39406 name: phosphinamides is_a: CHEBI:33256 [Term] id: CHEBI:47956 name: thiocarboxamides is_a: CHEBI:33256 [Term] id: CHEBI:33257 name: secondary amides synonym: "secondary amide" RELATED [IUPAC:] synonym: "secondary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:39409 name: tertiary amides synonym: "tertiary amide" RELATED [IUPAC:] synonym: "tertiary amides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:32988 [Term] id: CHEBI:33258 name: triacylamines synonym: "[*]*(=O)N(*([*])=O)*([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:39409 [Term] id: CHEBI:35357 name: trialkanoylamines synonym: "tertiary carboxamide" RELATED [ChEBI:] synonym: "[*]C(=O)N(C([*])=O)C([*])=O" RELATED SMILES [ChEBI:] is_a: CHEBI:33258 [Term] id: CHEBI:23443 name: cyclic amides synonym: "cyclic amide" RELATED [ChEBI:] is_a: CHEBI:32988 [Term] id: CHEBI:2634 name: amidines def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] synonym: "Amidines" EXACT [KEGG COMPOUND:] synonym: "amidine" RELATED [IUPAC:] synonym: "amidines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:35360 name: sulfinamidines def: "Amidines of sulfinic acids, RS(=O)OH; thus RS(=NR)NR2." [] synonym: "sulfinamidines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:2634 [Term] id: CHEBI:35361 name: phosphinamidines def: "Derivatives of phosphinic acids R2P(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR." [] synonym: "phosphinamidines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:2634 [Term] id: CHEBI:37831 name: N,N',P,P-tetraphenylphosphinimidic amide synonym: "N,N',P,P-tetraphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H21N2P" RELATED FORMULA [ChemIDplus:] synonym: "N(c1ccccc1)P(=Nc2ccccc2)(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H" RELATED InChI [ChEBI:] xref: ChemIDplus:17985-98-7 "CAS Registry Number" xref: Beilstein:3104391 "Beilstein Registry Number" is_a: CHEBI:35361 relationship: has_functional_parent CHEBI:37833 [Term] id: CHEBI:35362 name: hydrazides def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H)." [] synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:48104 name: sulfonohydrazides is_a: CHEBI:35362 is_a: CHEBI:33552 [Term] id: CHEBI:35715 name: nitro compounds def: "Compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)." [] is_a: CHEBI:25556 [Term] id: CHEBI:35716 name: C-nitro compounds def: "Compounds having the nitro group (-NO2) attached to carbon atom." [] synonym: "C-nitro compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35715 [Term] id: CHEBI:7587 name: nitroalkanes synonym: "Nitroalkane" RELATED [KEGG COMPOUND:] synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2R" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C06058 "KEGG COMPOUND" is_a: CHEBI:35716 [Term] id: CHEBI:16268 name: nitroethane alt_id: CHEBI:14659 alt_id: CHEBI:7589 alt_id: CHEBI:25554 synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "nitroethane" EXACT [IntEnz:] synonym: "Nitroethane" EXACT [KEGG COMPOUND:] synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:79-24-3 "CAS Registry Number" xref: KEGG COMPOUND:C01837 "KEGG COMPOUND" is_a: CHEBI:7587 [Term] id: CHEBI:39285 name: chloropicrin synonym: "1,1,1-trichloronitromethane" RELATED [NIST Chemistry WebBook:] synonym: "Chlorpikrin" RELATED [ChemIDplus:] synonym: "Trichlornitromethan" RELATED [NIST Chemistry WebBook:] synonym: "chloropicrin" EXACT [ChemIDplus:] synonym: "trichloro(nitro)methane" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloronitromethane" RELATED [NIST Chemistry WebBook:] synonym: "CCl3NO2" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)(Cl)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl3NO2/c2-1(3,4)5(6)7" RELATED InChI [ChEBI:] xref: ChemIDplus:1756135 "Beilstein Registry Number" xref: Gmelin:240197 "Gmelin Registry Number" xref: ChemIDplus:76-06-2 "CAS Registry Number" xref: NIST Chemistry WebBook:76-06-2 "CAS Registry Number" is_a: CHEBI:39277 is_a: CHEBI:35716 [Term] id: CHEBI:25543 name: nitramines is_a: CHEBI:35703 is_a: CHEBI:35715 [Term] id: CHEBI:22893 name: bis(hydroxymethyl)nitramine is_a: CHEBI:25543 [Term] id: CHEBI:24722 name: hydroxymethylnitramine is_a: CHEBI:25543 [Term] id: CHEBI:25296 name: methylenedinitramine is_a: CHEBI:25543 [Term] id: CHEBI:28950 name: N-methyl-N-picrylnitramine alt_id: CHEBI:25542 synonym: "CN(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:25543 [Term] id: CHEBI:29273 name: nitramide synonym: "N(NH2)O2" RELATED [IUPAC:] synonym: "NO2NH2" RELATED [IUPAC:] synonym: "amidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "nitramide" EXACT [IUPAC:] synonym: "nitric amide" EXACT IUPAC_NAME [IUPAC:] synonym: "H2N2O2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[H]N([H])N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2N2O2/c1-2(3)4/h1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7782-94-7 "CAS Registry Number" xref: UM-BBD:c0649 "UM-BBD compID" is_a: CHEBI:25543 [Term] id: CHEBI:38780 name: N-nitro compounds def: "Compounds having the nitro group (-NO2) attached to a nitrogen atom." [] is_a: CHEBI:35715 [Term] id: CHEBI:35800 name: nitroso compounds def: "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen." [] is_a: CHEBI:25556 [Term] id: CHEBI:35801 name: nitroso group relationship: is_part_of CHEBI:35800 is_a: CHEBI:33246 [Term] id: CHEBI:35803 name: nitrosamines def: "N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant." [] synonym: "N-Nitroso amines" RELATED [IUPAC:] is_a: CHEBI:35800 [Term] id: CHEBI:34873 name: N-nitrosodiethylamine synonym: "1,1-Diethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "DANA" RELATED [NIST Chemistry WebBook:] synonym: "DEN" RELATED [NIST Chemistry WebBook:] synonym: "Diethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "Diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N,N-Diethylnitrosamine" RELATED [ChemIDplus:] synonym: "N,N-Diethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N-Nitrosodiethylamine" EXACT [KEGG COMPOUND:] synonym: "NDEA" RELATED [KEGG COMPOUND:] synonym: "C4H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCN(CC)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:55-18-5 "CAS Registry Number" xref: KEGG COMPOUND:55-18-5 "CAS Registry Number" xref: NIST Chemistry WebBook:55-18-5 "CAS Registry Number" xref: KEGG COMPOUND:C14422 "KEGG COMPOUND" is_a: CHEBI:35803 is_a: CHEBI:25435 [Term] id: CHEBI:35807 name: N-nitrosodimethylamine alt_id: CHEBI:34874 alt_id: CHEBI:21778 synonym: "Dimethylnitrosamine" RELATED [KEGG COMPOUND:] synonym: "N-Nitrosodimethylamine" EXACT [KEGG COMPOUND:] synonym: "1,1-Dimethyl-2-oxohydrazine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC:] synonym: "DMN" RELATED [ChemIDplus:] synonym: "Dimethylnitrosoamine" RELATED [ChemIDplus:] synonym: "N,N-Dimethylnitrosamine" RELATED [ChemIDplus:] synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus:] synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:62-75-9 "CAS Registry Number" xref: KEGG COMPOUND:C14704 "KEGG COMPOUND" xref: ChemIDplus:62-75-9 "CAS Registry Number" xref: NIST Chemistry WebBook:62-75-9 "CAS Registry Number" is_a: CHEBI:35803 is_a: CHEBI:25435 [Term] id: CHEBI:37381 name: nitrogen halides is_a: CHEBI:25556 is_a: CHEBI:37380 [Term] id: CHEBI:30231 name: nitrogen trifluoride synonym: "NF3" RELATED [IUPAC:] synonym: "[NF3]" RELATED [IUPAC:] synonym: "nitrogen fluoride" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoroamine" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroammonia" RELATED [NIST Chemistry WebBook:] synonym: "trifluoroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "F3N" RELATED FORMULA [ChEBI:] synonym: "FN(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3N/c1-4(2)3" RELATED InChI [ChEBI:] xref: Gmelin:1551 "Gmelin Registry Number" xref: ChemIDplus:7783-54-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-54-2 "CAS Registry Number" is_a: CHEBI:37381 [Term] id: CHEBI:37382 name: nitrogen trichloride synonym: "Agene" RELATED [ChemIDplus:] synonym: "NCl3" RELATED [IUPAC:] synonym: "[NCl3]" RELATED [MolBase:] synonym: "nitrogen chloride" RELATED [ChemIDplus:] synonym: "nitrogen trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloramine" RELATED [NIST Chemistry WebBook:] synonym: "trichloridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3N" RELATED FORMULA [ChEBI:] synonym: "ClN(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3N/c1-4(2)3" RELATED InChI [ChEBI:] xref: ChemIDplus:10025-85-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10025-85-1 "CAS Registry Number" xref: MolBase:1397 "MolBase" xref: Gmelin:1840 "Gmelin Registry Number" is_a: CHEBI:37381 [Term] id: CHEBI:37383 name: chlorodifluoroamine synonym: "NCl2F" RELATED [IUPAC:] synonym: "chloridodifluoridonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro(difluoro)amine" RELATED [IUPAC:] synonym: "chlorodifluoramine" RELATED [NIST Chemistry WebBook:] synonym: "chlorodifluoroamine" EXACT [NIST Chemistry WebBook:] synonym: "chlorodifluoroammonia" RELATED [ChemIDplus:] synonym: "chlorodifluoroazane" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorochloroamine" RELATED [NIST Chemistry WebBook:] synonym: "nitrogen chloride difluoride" RELATED [NIST Chemistry WebBook:] synonym: "ClF2N" RELATED FORMULA [ChEBI:] synonym: "FN(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF2N/c1-4(2)3" RELATED InChI [ChEBI:] xref: ChemIDplus:13637-87-1 "CAS Registry Number" xref: NIST Chemistry WebBook:13637-87-1 "CAS Registry Number" xref: Gmelin:259733 "Gmelin Registry Number" is_a: CHEBI:37381 [Term] id: CHEBI:37390 name: azoxy compounds def: "N-Oxides of azo compounds of structure RN=N(+)(O(-))R." [] synonym: "azoxy compound" RELATED [ChEBI:] synonym: "azoxy compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25556 [Term] id: CHEBI:29323 name: methylazoxymethanol alt_id: CHEBI:13273 alt_id: CHEBI:6868 synonym: "(methyl-ONN-azoxy)methanol" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-N(O)=N-CH2OH" RELATED [KEGG COMPOUND:] synonym: "Methylazoxymethanol" EXACT [KEGG COMPOUND:] synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\[N+]([O-])=N\\CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:590-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C02390 "KEGG COMPOUND" is_a: CHEBI:37390 [Term] id: CHEBI:24709 name: hydroxylamines def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives" [] is_a: CHEBI:25556 [Term] id: CHEBI:48377 name: imidic acids def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH)." [] synonym: "imidic acid" RELATED [ChEBI:] synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC:] synonym: "imino acids" RELATED [IUPAC:] is_a: CHEBI:25556 is_a: CHEBI:33241 [Term] id: CHEBI:26082 name: phosphorus molecular entities is_a: CHEBI:33302 [Term] id: CHEBI:35883 name: phosphines def: "Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane." [] is_a: CHEBI:26082 [Term] id: CHEBI:35884 name: primary phosphines def: "Compounds derived from phosphane by substituting one hydrogen atom by a hydrocarbyl group." [] synonym: "primary phosphine" RELATED [ChEBI:] synonym: "primary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:35887 name: methylphosphine synonym: "MePH2" RELATED [ChEBI:] synonym: "methylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "methylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "CH5P" RELATED FORMULA [ChEBI:] synonym: "CP" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5P/c1-2/h2H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:593-54-4 "CAS Registry Number" xref: NIST Chemistry WebBook:593-54-4 "CAS Registry Number" is_a: CHEBI:35884 [Term] id: CHEBI:35889 name: ethylphosphine synonym: "EtPH2" RELATED [ChEBI:] synonym: "ethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "ethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "CCP" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7P/c1-2-3/h2-3H2,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:593-68-0 "CAS Registry Number" is_a: CHEBI:35884 [Term] id: CHEBI:35891 name: propylphosphine synonym: "CCCP" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9P/c1-2-3-4/h2-4H2,1H3" RELATED InChI [ChEBI:] is_a: CHEBI:35884 [Term] id: CHEBI:35885 name: secondary phosphines def: "Compounds derived from phosphane by substituting two hydrogen atoms by hydrocarbyl groups." [] synonym: "secondary phosphine" RELATED [ChEBI:] synonym: "secondary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:35888 name: dimethylphosphine synonym: "(CH3)2PH" RELATED [NIST Chemistry WebBook:] synonym: "Me2PH" RELATED [ChEBI:] synonym: "dimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "C2H7P" RELATED FORMULA [ChEBI:] synonym: "[H]P(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7P/c1-3-2/h3H,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:676-59-5 "CAS Registry Number" xref: NIST Chemistry WebBook:676-59-5 "CAS Registry Number" is_a: CHEBI:35885 [Term] id: CHEBI:35886 name: tertiary phosphines def: "Compounds derived from phosphane by substituting three hydrogen atoms by hydrocarbyl groups." [] synonym: "tertiary phosphine" RELATED [ChEBI:] synonym: "tertiary phosphines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35883 [Term] id: CHEBI:39971 name: triethylphosphine alt_id: CHEBI:39962 alt_id: CHEBI:30383 synonym: "TRIETHYLPHOSPHANE" RELATED [MSDchem:] synonym: "PEt3" RELATED [ChEBI:] synonym: "triethyl phosphine" RELATED [ChemIDplus:] synonym: "triethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "triethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "triethylphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15P" RELATED FORMULA [ChEBI:] synonym: "CCP(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" RELATED InChI [ChEBI:] xref: MSDchem:3EP "MSDchem" xref: Gmelin:2485 "Gmelin Registry Number" xref: ChemIDplus:554-70-1 "CAS Registry Number" xref: NIST Chemistry WebBook:554-70-1 "CAS Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:30671 name: dimethyl(phenyl)phosphine synonym: "Me2PPh" RELATED [IUPAC:] synonym: "[PMe2Ph]" RELATED [IUPAC:] synonym: "dimethyl(phenyl)phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethylphenylphosphine" RELATED [NIST Chemistry WebBook:] synonym: "C8H11P" RELATED FORMULA [ChEBI:] synonym: "CP(C)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:3484 "Gmelin Registry Number" xref: NIST Chemistry WebBook:672-66-2 "CAS Registry Number" xref: Beilstein:742064 "Beilstein Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:35890 name: trimethylphosphine synonym: "(CH3)3P" RELATED [NIST Chemistry WebBook:] synonym: "Me3P" RELATED [ChEBI:] synonym: "PMe3" RELATED [ChEBI:] synonym: "trimethyl phosphine" RELATED [ChemIDplus:] synonym: "trimethylphosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylphosphine" EXACT [NIST Chemistry WebBook:] synonym: "trimethylphosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H9P" RELATED FORMULA [ChEBI:] synonym: "CP(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9P/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:594-09-2 "CAS Registry Number" xref: NIST Chemistry WebBook:594-09-2 "CAS Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:30669 name: 1,2-bis(diphenylphosphino)ethane synonym: "1,2-bis(diphenylphosphino)-ethane" RELATED [NIST Chemistry WebBook:] synonym: "1,2-bis(diphenylphosphino)ethane" EXACT [IUPAC:] synonym: "Diphos" RELATED [NIST Chemistry WebBook:] synonym: "bis(diphenylphosphine)ethane" RELATED [ChemIDplus:] synonym: "dppe" RELATED [IUPAC:] synonym: "ethane-1,2-diylbis(diphenylphosphane)" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H24P2" RELATED FORMULA [ChEBI:] synonym: "C(CP(c1ccccc1)c2ccccc2)P(c3ccccc3)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1663-45-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1663-45-2 "CAS Registry Number" xref: Beilstein:761261 "Beilstein Registry Number" xref: Gmelin:9052 "Gmelin Registry Number" is_a: CHEBI:35886 [Term] id: CHEBI:35892 name: phosphoranes def: "lambda(5)-phosphane and its hydrocarbyl derivatives. By extension the term also applies to phosphonium ylides." [] synonym: "phosphoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26082 [Term] id: CHEBI:36360 name: phosphorus oxoacids and derivatives is_a: CHEBI:26082 [Term] id: CHEBI:33457 name: phosphorus oxoacids synonym: "Oxosaeure des Phosphors" RELATED [ChEBI:] synonym: "oxoacids of phosphorus" RELATED [ChEBI:] synonym: "phosphorus oxoacid" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:36360 [Term] id: CHEBI:29031 name: phosphinic acid alt_id: CHEBI:26042 alt_id: CHEBI:8138 synonym: "H2PO(OH)" RELATED [IUPAC:] synonym: "HPH2O2" RELATED [IUPAC:] synonym: "[PH2(OH)O]" RELATED [MolBase:] synonym: "[PH2O(OH)]" RELATED [IUPAC:] synonym: "dihydridodioxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Hypophosphorous acid" RELATED [KEGG COMPOUND:] synonym: "Phosphinic acid" EXACT [KEGG COMPOUND:] synonym: "H3O2P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OP([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] xref: Gmelin:25147 "Gmelin Registry Number" xref: MolBase:594 "MolBase" xref: ChemIDplus:6303-21-5 "CAS Registry Number" xref: KEGG COMPOUND:6303-21-5 "CAS Registry Number" xref: KEGG COMPOUND:C05339 "KEGG COMPOUND" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:29198 is_a: CHEBI:26044 [Term] id: CHEBI:24759 name: hypophosphites is_a: CHEBI:29031 [Term] id: CHEBI:29260 name: phosphinous acid synonym: "HPH2O" RELATED [IUPAC:] synonym: "[PH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3OP" RELATED FORMULA [ChEBI:] synonym: "[H]OP([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3OP/c1-2/h1H,2H2" RELATED InChI [ChEBI:] xref: Gmelin:48947 "Gmelin Registry Number" is_a: CHEBI:33457 [Term] id: CHEBI:44976 name: phosphonic acid alt_id: CHEBI:26067 synonym: "(HO)2HPO" RELATED [NIST Chemistry WebBook:] synonym: "H2PHO3" RELATED [IUPAC:] synonym: "HPO(OH)2" RELATED [IUPAC:] synonym: "Phosphonic acid" EXACT [KEGG COMPOUND:] synonym: "Phosphonsaeure" RELATED [ChEBI:] synonym: "[PHO(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonic acid" EXACT [ChEBI:] synonym: "H3O3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OP([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:13598-36-2 "CAS Registry Number" xref: KEGG COMPOUND:13598-36-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13598-36-2 "CAS Registry Number" xref: Gmelin:1619 "Gmelin Registry Number" xref: KEGG COMPOUND:C06701 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:36361 is_a: CHEBI:26069 is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:33462 [Term] id: CHEBI:45129 name: methylphosphonic acid alt_id: CHEBI:45125 alt_id: CHEBI:25332 synonym: "methanephosphonic acid" RELATED [NIST Chemistry WebBook:] synonym: "methyl phosphonic acid" RELATED [ChemIDplus:] synonym: "methylphosphonate" RELATED [ChemIDplus:] synonym: "methylphosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5O3P" RELATED FORMULA [ChEBI:] synonym: "CP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] xref: Beilstein:1739372 "Beilstein Registry Number" xref: Gmelin:1868 "Gmelin Registry Number" xref: ChemIDplus:993-13-5 "CAS Registry Number" xref: NIST Chemistry WebBook:993-13-5 "CAS Registry Number" xref: UM-BBD:c0692 "UM-BBD compID" relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:28812 name: (aminomethyl)phosphonic acid alt_id: CHEBI:2358 alt_id: CHEBI:22515 synonym: "(aminomethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-Aminomethylphosphonic acid" RELATED [KEGG COMPOUND:] synonym: "AMPA" RELATED [KEGG COMPOUND:] synonym: "CH6NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:1066-51-9 "CAS Registry Number" xref: Beilstein:1701219 "Beilstein Registry Number" xref: Gmelin:793599 "Gmelin Registry Number" xref: KEGG COMPOUND:1066-51-9 "CAS Registry Number" xref: KEGG COMPOUND:C11033 "KEGG COMPOUND" xref: ChEBI:c0136 "UM-BBD compID" relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:15573 name: (2-aminoethyl)phosphonic acid alt_id: CHEBI:10849 alt_id: CHEBI:172 alt_id: CHEBI:19469 synonym: "(2-aminoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2-Aminoethyl)phosphonate" RELATED [KEGG COMPOUND:] synonym: "2-Aminoethylphosphonate" RELATED [KEGG COMPOUND:] synonym: "Ciliatine" RELATED [KEGG COMPOUND:] synonym: "2-aminoethylphosphonate" RELATED [ChEBI:] synonym: "C2H8NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03557 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:48108 name: phosphono group alt_id: CHEBI:30930 alt_id: CHEBI:44974 synonym: "-P(O)(OH)2" RELATED [IUPAC:] synonym: "dihydroxyoxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxyphosphoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphono" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3P" RELATED FORMULA [ChEBI:] xref: MSDchem:PHS "MSDchem" relationship: is_substituent_group_from CHEBI:26078 relationship: is_substituent_group_from CHEBI:44976 [Term] id: CHEBI:37588 name: phosphonic acid derivatives is_a: CHEBI:36359 relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:26066 name: phosphonates is_a: CHEBI:37588 [Term] id: CHEBI:37789 name: inorganic phosphonates is_a: CHEBI:26066 [Term] id: CHEBI:32186 name: technetium-99 medronate is_a: CHEBI:37789 is_a: CHEBI:26865 [Term] id: CHEBI:631 name: 1-hydroxy-2-aminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:30987 name: 1-aminocyclopropylphosphonic acid synonym: "NC1(CC1)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)" RELATED InChI [ChEBI:] relationship: has_functional_parent CHEBI:44976 relationship: is_conjugate_acid_of CHEBI:44158 [Term] id: CHEBI:1159 name: 2-hydroxyethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:1171 name: 2-hydroxypropylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:4075 name: D-(1-aminoethyl)phosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:4907 name: etidronic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:5810 name: hydroxymethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:7265 name: 2-dimethylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:7328 name: 2-methylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:7347 name: 2-trimethylaminoethylphosphonic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:2567 name: alendronic acid relationship: has_functional_parent CHEBI:44976 [Term] id: CHEBI:26078 name: phosphoric acid synonym: "H3PO4" RELATED [IUPAC:] synonym: "Phosphorsaeure" RELATED [ChEBI:] synonym: "[PO(OH)3]" RELATED [IUPAC:] synonym: "orthophosphoric acid" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric acid" EXACT [IUPAC:] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H" RELATED InChI [ChEBI:] xref: Beilstein:1921286 "Beilstein Registry Number" xref: Gmelin:2000 "Gmelin Registry Number" xref: ChemIDplus:7664-38-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7664-38-2 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:39745 is_a: CHEBI:33457 [Term] id: CHEBI:26079 name: phosphoric acid derivatives is_a: CHEBI:36359 relationship: has_functional_parent CHEBI:26078 [Term] id: CHEBI:24838 name: inorganic phosphates is_a: CHEBI:26020 is_a: CHEBI:26079 [Term] id: CHEBI:24640 name: uranyl hydrogenphosphate synonym: "UO2HPO4" RELATED [IUPAC:] synonym: "dioxido[phosphato(2-)-kappa(2)O,O']uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidouranium(2+) hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxouranium(2+) hydrogenphosphate" RELATED [IUPAC:] synonym: "hydrogen uranyl phosphate" RELATED [UM-BBD:] synonym: "HO6PU" RELATED FORMULA [ChEBI:] synonym: "OP1(=O)O[U](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2/fHO4P.2O.U/h1H;;;/q-2;;;m" RELATED InChI [ChEBI:] xref: Gmelin:154370 "Gmelin Registry Number" xref: ChemIDplus:18433-48-2 "CAS Registry Number" xref: Gmelin:195994 "Gmelin Registry Number" xref: UM-BBD:c0730 "UM-BBD compID" is_a: CHEBI:24838 is_a: CHEBI:35703 is_a: CHEBI:37587 [Term] id: CHEBI:15907 name: phosphoramidic acid alt_id: CHEBI:8161 alt_id: CHEBI:26077 synonym: "H2NH2PO3" RELATED [ChEBI:] synonym: "[P(NH2)O(OH)2]" RELATED [IUPAC:] synonym: "amidodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Amidophosphoric acid" RELATED [KEGG COMPOUND:] synonym: "Phosphoramidic acid" EXACT [KEGG COMPOUND:] synonym: "H4NO3P" RELATED FORMULA [KEGG COMPOUND:] synonym: "NP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/f/h2-3H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2817-45-0 "CAS Registry Number" xref: KEGG COMPOUND:C02306 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:29920 is_a: CHEBI:26079 [Term] id: CHEBI:29920 name: phosphoramidate alt_id: CHEBI:14826 alt_id: CHEBI:26074 synonym: "[P(NH2)O3](2-)" RELATED [IUPAC:] synonym: "amidophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "amidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphoramidic acid, ion(2-)" RELATED [ChemIDplus:] synonym: "phosphoramidate" EXACT [IntEnz:] synonym: "phosphoric amide" RELATED [ChEBI:] synonym: "H2NO3P" RELATED FORMULA [ChEBI:] synonym: "NP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2/fH2NO3P/h1H2/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:22638-09-1 "CAS Registry Number" xref: ChEBI:C02306 "KEGG COMPOUND" is_a: CHEBI:26079 relationship: is_conjugate_base_of CHEBI:15907 [Term] id: CHEBI:29269 name: selenophosphoric acid synonym: "[P(OH)3Se]" RELATED [IUPAC:] synonym: "selenophosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidoselenidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3PSe" RELATED FORMULA [KEGG COMPOUND:] synonym: "OP(O)(O)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" RELATED InChI [ChEBI:] is_a: CHEBI:26079 [Term] id: CHEBI:26020 name: phosphates def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] synonym: "phosphates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:26079 [Term] id: CHEBI:26197 name: polyphosphates is_a: CHEBI:26020 [Term] id: CHEBI:16838 name: polyphosphate alt_id: CHEBI:18842 alt_id: CHEBI:8315 alt_id: CHEBI:14861 is_a: CHEBI:26197 [Term] id: CHEBI:26641 name: selenophosphates is_a: CHEBI:26020 [Term] id: CHEBI:27122 name: trimetaphosphates is_a: CHEBI:26020 [Term] id: CHEBI:37511 name: thiophosphates is_a: CHEBI:26020 [Term] id: CHEBI:2636 name: amifostine synonym: "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amifostine" EXACT [KEGG COMPOUND:] synonym: "Ethyol" RELATED BRAND_NAME [DrugBank:] synonym: "WR-1065" RELATED [DrugBank:] synonym: "amifostina" RELATED INN [ChEBI:] synonym: "amifostine" RELATED INN [ChemIDplus:] synonym: "amifostinum" RELATED INN [ChEBI:] synonym: "C5H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:] synonym: "NCCCNCCSP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:20537-88-6 "CAS Registry Number" xref: Beilstein:2088122 "Beilstein Registry Number" xref: KEGG COMPOUND:C06819 "KEGG COMPOUND" xref: DrugBank:DB01143 "DrugBank" xref: Patent:US3892824 "Patent" is_a: CHEBI:50266 is_a: CHEBI:50267 is_a: CHEBI:37511 [Term] id: CHEBI:37853 name: phosphate salts synonym: "Phosphatsalz" RELATED [ChEBI:] synonym: "Phosphatsalze" RELATED [ChEBI:] synonym: "phosphate salt" RELATED [ChEBI:] is_a: CHEBI:26020 [Term] id: CHEBI:48497 name: imidodiphosphates is_a: CHEBI:26020 relationship: has_functional_parent CHEBI:39873 [Term] id: CHEBI:42699 name: fluoridophosphate alt_id: CHEBI:30209 alt_id: CHEBI:42693 synonym: "Fluorophosphate" RELATED [ChemIDplus:] synonym: "[PFO3](2-)" RELATED [ChEBI:] synonym: "fluoridophosphate" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorofluoridate" EXACT IUPAC_NAME [IUPAC:] synonym: "FLUORO-PHOSPHITE ION" RELATED [MSDchem:] synonym: "FO3P" RELATED FORMULA [ChEBI:] synonym: "[O-]P([O-])(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2" RELATED InChI [ChEBI:] xref: ChemIDplus:15181-43-8 "CAS Registry Number" xref: Gmelin:49410 "Gmelin Registry Number" xref: MSDchem:FPO "MSDchem" is_a: CHEBI:26079 is_a: CHEBI:24062 [Term] id: CHEBI:30210 name: fluorophosphoric acid synonym: "H2PFO3" RELATED [IUPAC:] synonym: "Monofluorophosphoric acid" RELATED [ChemIDplus:] synonym: "[PFO(OH)2]" RELATED [ChEBI:] synonym: "phosphorofluoridic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2FO3P" RELATED FORMULA [ChEBI:] synonym: "OP(O)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)" RELATED InChI [ChEBI:] xref: Gmelin:100863 "Gmelin Registry Number" xref: ChemIDplus:13537-32-1 "CAS Registry Number" is_a: CHEBI:24062 is_a: CHEBI:26079 [Term] id: CHEBI:38947 name: dithiodiphosphoric acid synonym: "Bis(thiopyrophosphoric acid)" RELATED [ChemIDplus:] synonym: "H4O5P2S2" RELATED FORMULA [ChemIDplus:] synonym: "OP(O)(=S)OP(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)/f/h1-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:36558-41-5 "CAS Registry Number" is_a: CHEBI:26079 is_a: CHEBI:22587 [Term] id: CHEBI:32958 name: phosphate group synonym: "(HO)2P(O)-O-" RELATED [IUPAC:] synonym: "-O-P(O)(OH)2" RELATED [IUPAC:] synonym: "phosphonooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26078 [Term] id: CHEBI:29263 name: hypodiphosphoric acid synonym: "H4P2O6" RELATED [IUPAC:] synonym: "Unterdiphosphorsaeure" RELATED [ChEBI:] synonym: "[(HO)2P(O)P(O)(OH)2]" RELATED [IUPAC:] synonym: "bis[dihydroxidooxidophosphorus](P--P)" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hypophosphoric acid" RELATED [IUPAC:] synonym: "H4O6P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)P(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] xref: Gmelin:130871 "Gmelin Registry Number" xref: ChemIDplus:7803-60-3 "CAS Registry Number" is_a: CHEBI:33457 [Term] id: CHEBI:36359 name: phosphorus oxoacid derivatives is_a: CHEBI:33241 relationship: has_functional_parent CHEBI:33457 is_a: CHEBI:36360 [Term] id: CHEBI:48135 name: organic phosphites relationship: has_functional_parent CHEBI:36361 is_a: CHEBI:36359 [Term] id: CHEBI:36361 name: phosphorous acid alt_id: CHEBI:26081 alt_id: CHEBI:29196 synonym: "H3PO3" RELATED [NIST Chemistry WebBook:] synonym: "H3PO3" RELATED [IUPAC:] synonym: "P(OH)3" RELATED [IUPAC:] synonym: "[P(OH)3]" RELATED [IUPAC:] synonym: "phosphorige Saeure" RELATED [ChEBI:] synonym: "phosphorous acid" EXACT [IUPAC:] synonym: "trihydrogen trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3P/c1-4(2)3/h1-3H" RELATED InChI [ChEBI:] xref: ChemIDplus:10294-56-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10294-56-1 "CAS Registry Number" xref: Gmelin:164068 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:29258 relationship: is_tautomer_of CHEBI:44976 is_a: CHEBI:33457 [Term] id: CHEBI:36363 name: hydroxyphosphanone synonym: "HOPO" RELATED [ChEBI:] synonym: "[P(O)OH]" RELATED [IUPAC:] synonym: "hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyphosphanone" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2P" RELATED FORMULA [ChEBI:] synonym: "OP=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/f/h1H" RELATED InChI [ChEBI:] xref: Gmelin:1068 "Gmelin Registry Number" is_a: CHEBI:33457 relationship: is_conjugate_acid_of CHEBI:44951 [Term] id: CHEBI:29931 name: dihydroxidodioxidophosphorus(.) synonym: "(HO)2PO2(.)" RELATED [IUPAC:] synonym: "[PO2(OH)2](.)" RELATED [ChEBI:] synonym: "dihydroxidodioxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4P" RELATED FORMULA [ChEBI:] synonym: "[H]OP([O])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:29284 name: peroxydiphosphoric acid synonym: "mu-peroxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4P2O8" RELATED [IUPAC:] synonym: "[(HO)2P(O)OOP(O)(OH)2]" RELATED [IUPAC:] synonym: "peroxydiphosphoric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O8P2" RELATED FORMULA [ChEBI:] synonym: "OP(O)(=O)OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" RELATED InChI [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:29282 name: peroxyphosphoric acid synonym: "(dioxidanido)dihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3PO5" RELATED [IUPAC:] synonym: "[PO(OH)2(OOH)]" RELATED [IUPAC:] synonym: "peroxyphosphoric acid" EXACT [IUPAC:] synonym: "phosphoroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O5P" RELATED FORMULA [ChEBI:] synonym: "OOP(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/f/h2-3H" RELATED InChI [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:29261 name: phosphonous acid synonym: "H2PHO2" RELATED [IUPAC:] synonym: "[PH(OH)2]" RELATED [IUPAC:] synonym: "hydridodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2P" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O2P/c1-3-2/h1-3H" RELATED InChI [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:46612 name: phosphorothioic acid synonym: "H3PO3S" RELATED [ChEBI:] synonym: "phosphorothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric acid" RELATED [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:46611 name: phosphorothioic O,O,O-acid synonym: "P(S)(OH)3" RELATED [IUPAC:] synonym: "phosphorothioic O,O,O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoric O,O,O-acid" RELATED [IUPAC:] synonym: "trihydroxidosulfidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "OP(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" RELATED InChI [ChEBI:] xref: Gmelin:184594 "Gmelin Registry Number" is_a: CHEBI:46612 relationship: is_tautomer_of CHEBI:46613 [Term] id: CHEBI:32412 name: phosphorothioyl group synonym: ">P(S)-" RELATED [IUPAC:] synonym: "phosphorothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosphoryl" RELATED [IUPAC:] synonym: "PS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46611 [Term] id: CHEBI:46613 name: phosphorothioic O,O,S-acid synonym: "P(O)(OH)2(SH)" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfanidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "monothiophosphoric acid" RELATED [ChemIDplus:] synonym: "phosphorothioic O,O,S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorothioic acid" RELATED [ChemIDplus:] synonym: "phosphorothionic acid" RELATED [ChemIDplus:] synonym: "thiophosphoric O,O,S-acid" RELATED [IUPAC:] synonym: "thiophosphoric acid" RELATED [ChemIDplus:] synonym: "H3O3PS" RELATED FORMULA [ChEBI:] synonym: "OP(O)(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-2,5H" RELATED InChI [ChEBI:] xref: ChemIDplus:13598-51-1 "CAS Registry Number" xref: Gmelin:200581 "Gmelin Registry Number" is_a: CHEBI:46612 relationship: is_tautomer_of CHEBI:46611 [Term] id: CHEBI:39873 name: imidodiphosphoric acid is_a: CHEBI:33457 [Term] id: CHEBI:50151 name: phosphonothioic O,O-acid synonym: "hydrido(dihydroxido)(sulfanediido)phosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2PS" RELATED FORMULA [ChEBI:] synonym: "[H]P(O)(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)/f/h1-2H" RELATED InChI [ChEBI:] is_a: CHEBI:33457 [Term] id: CHEBI:32413 name: phosphonothioyl group synonym: ">PH(S)" RELATED [IUPAC:] synonym: "hydro(thiophosphoryl)" RELATED [IUPAC:] synonym: "phosphonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HPS" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50151 [Term] id: CHEBI:26044 name: phosphinic acids is_a: CHEBI:36360 [Term] id: CHEBI:23814 name: dimethylphosphinic acid synonym: "dimethylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7O2P" RELATED FORMULA [ChEBI:] synonym: "[H]OP(C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)/f/h3H" RELATED InChI [ChEBI:] xref: Beilstein:1736964 "Beilstein Registry Number" xref: Gmelin:277809 "Gmelin Registry Number" xref: ChemIDplus:3283-12-3 "CAS Registry Number" xref: ChEBI:c0691 "UM-BBD compID" is_a: CHEBI:26044 [Term] id: CHEBI:37832 name: diphenylphosphinic acid synonym: "Hydroxydiphenylphosphine oxide" RELATED [ChemIDplus:] synonym: "diphenylphosphinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H11O2P" RELATED FORMULA [ChemIDplus:] synonym: "OP(=O)(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)/f/h13H" RELATED InChI [ChEBI:] xref: ChemIDplus:1707-03-5 "CAS Registry Number" xref: Beilstein:2804567 "Beilstein Registry Number" is_a: CHEBI:26044 [Term] id: CHEBI:37833 name: P,P-diphenylphosphinimidic amide synonym: "P,P-diphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H13N2P" RELATED FORMULA [ChEBI:] synonym: "NP(=N)(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)/f/h13H,14H2" RELATED InChI [ChEBI:] xref: Beilstein:3050112 "Beilstein Registry Number" relationship: has_functional_parent CHEBI:37832 [Term] id: CHEBI:26069 name: phosphonic acids is_a: CHEBI:36360 [Term] id: CHEBI:37349 name: phosphorus oxides synonym: "oxides of phosphorus" RELATED [ChEBI:] is_a: CHEBI:26082 [Term] id: CHEBI:37372 name: tetraphosphorus hexaoxide synonym: "(P2O3)2" RELATED [ChEBI:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane" RELATED [NIST Chemistry WebBook:] synonym: "P4O6" RELATED [IUPAC:] synonym: "Phosphor(III)-oxid" RELATED [ChEBI:] synonym: "Phosphortrioxid" RELATED [ChEBI:] synonym: "phosphorus oxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(III) oxide" RELATED [IUPAC:] synonym: "tetraphosphorus hexaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane" EXACT IUPAC_NAME [IUPAC:] synonym: "O6P4" RELATED FORMULA [ChEBI:] synonym: "O1P2OP3OP1OP(O2)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10248-58-5 "CAS Registry Number" xref: ChemIDplus:12440-00-5 "CAS Registry Number" xref: NIST Chemistry WebBook:12440-00-5 "CAS Registry Number" xref: Gmelin:26856 "Gmelin Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:37376 name: tetraphosphorus decaoxide synonym: "(P2O5)2" RELATED [NIST Chemistry WebBook:] synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane 1,3,5,7-tetraoxide" RELATED [ChEBI:] synonym: "P4O10" RELATED [IUPAC:] synonym: "Phosphor(V)-oxid" RELATED [ChEBI:] synonym: "Phosphorpentoxid" RELATED [ChEBI:] synonym: "diphosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphoric anhydride" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus pentoxide" RELATED [NIST Chemistry WebBook:] synonym: "phosphorus(V) oxide" RELATED [IUPAC:] synonym: "tetraphosphorus decaoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O10P4" RELATED FORMULA [ChEBI:] synonym: "O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12" RELATED InChI [ChEBI:] xref: ChemIDplus:16752-60-6 "CAS Registry Number" xref: NIST Chemistry WebBook:16752-60-6 "CAS Registry Number" xref: Gmelin:4221 "Gmelin Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:33124 name: oxidophosphorus(1+) synonym: "PO(+)" RELATED [IUPAC:] synonym: "oxidophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "[O+]#P" RELATED SMILES [ChEBI:] synonym: "InChI=1/OP/c1-2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:48948 "Gmelin Registry Number" is_a: CHEBI:37349 [Term] id: CHEBI:37378 name: phosphorus halides synonym: "phosphorus halide" RELATED [ChEBI:] is_a: CHEBI:26082 is_a: CHEBI:37380 [Term] id: CHEBI:30335 name: phosphorus pentachloride synonym: "PCl5" RELATED [ChEBI:] synonym: "[PCl5]" RELATED [MolBase:] synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10026-13-8 "CAS Registry Number" xref: Gmelin:2622 "Gmelin Registry Number" xref: MolBase:469 "MolBase" is_a: CHEBI:37378 [Term] id: CHEBI:30202 name: phosphorus pentafluoride synonym: "PF5" RELATED [IUPAC:] synonym: "[PF5]" RELATED [IUPAC:] synonym: "pentafluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F5P" RELATED FORMULA [ChEBI:] synonym: "FP(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F5P/c1-6(2,3,4)5" RELATED InChI [ChEBI:] xref: Gmelin:2397 "Gmelin Registry Number" xref: ChemIDplus:7647-19-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7647-19-0 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30205 name: phosphorus trifluoride synonym: "PF3" RELATED [IUPAC:] synonym: "[PF3]" RELATED [MolBase:] synonym: "phosphorus trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluorophosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "F3P" RELATED FORMULA [ChEBI:] synonym: "FP(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3P/c1-4(2)3" RELATED InChI [ChEBI:] xref: Gmelin:1632 "Gmelin Registry Number" xref: MolBase:466 "MolBase" xref: ChemIDplus:7783-55-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-55-3 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:30334 name: phosphorus trichloride synonym: "PCl3" RELATED [IUPAC:] synonym: "[PCl3]" RELATED [MolBase:] synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphorus(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3P" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3P/c1-4(2)3" RELATED InChI [ChEBI:] xref: Gmelin:1869 "Gmelin Registry Number" xref: MolBase:358 "MolBase" xref: NIST Chemistry WebBook:7719-12-2 "CAS Registry Number" is_a: CHEBI:37378 [Term] id: CHEBI:22632 name: arsenic molecular entities synonym: "arsenic compounds" RELATED [ChEBI:] synonym: "arsenic molecular entity" RELATED [ChEBI:] is_a: CHEBI:33302 [Term] id: CHEBI:22637 name: arsines def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." [] synonym: "arsine" EXACT IUPAC_NAME [IUPAC:] synonym: "arsines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:33406 name: organoarsenic compounds synonym: "organoarsenic compound" RELATED [ChEBI:] is_a: CHEBI:22632 [Term] id: CHEBI:28506 name: arsonoacetic acid alt_id: CHEBI:22639 alt_id: CHEBI:2847 synonym: "(carboxymethyl)arsonic acid" RELATED [ChemIDplus:] synonym: "arsonoacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsonoacetate" RELATED [KEGG COMPOUND:] synonym: "C2H5AsO5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H" RELATED InChI [ChEBI:] xref: ChemIDplus:107-38-0 "CAS Registry Number" xref: Beilstein:1764356 "Beilstein Registry Number" xref: ChEBI:c0524 "UM-BBD compID" xref: KEGG COMPOUND:107-38-0 "CAS Registry Number" xref: KEGG COMPOUND:C06550 "KEGG COMPOUND" is_a: CHEBI:33406 is_a: CHEBI:22638 [Term] id: CHEBI:49477 name: arsanilic acid alt_id: CHEBI:49476 alt_id: CHEBI:29859 synonym: "4-AMINOPHENYLARSONIC ACID" RELATED [MSDchem:] synonym: "(4-aminophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Aminophenylarsonsaeure" RELATED [ChEBI:] synonym: "4-aminobenzenearsonic acid" RELATED [ChemIDplus:] synonym: "4-arsanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "p-arsanilic acid" RELATED [NIST Chemistry WebBook:] synonym: "Arsanilsaeure" RELATED [ChEBI:] synonym: "arsanilic acid" EXACT [NIST Chemistry WebBook:] synonym: "atoxylic acid" RELATED [ChemIDplus:] synonym: "C6H8AsNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/f/h9-10H" RELATED InChI [ChEBI:] xref: MSDchem:ASR "MSDchem" xref: ChemIDplus:1102334 "Beilstein Registry Number" xref: Gmelin:406354 "Gmelin Registry Number" xref: ChemIDplus:98-50-0 "CAS Registry Number" xref: NIST Chemistry WebBook:98-50-0 "CAS Registry Number" is_a: CHEBI:33406 is_a: CHEBI:22638 relationship: is_conjugate_acid_of CHEBI:36048 [Term] id: CHEBI:48765 name: dimethylarsinic acid alt_id: CHEBI:29839 alt_id: CHEBI:48764 synonym: "Kakodylsaeure" RELATED [ChEBI:] synonym: "Me2As(=O)OH" RELATED [IUPAC:] synonym: "[As(CH3)2O(OH)]" RELATED [ChEBI:] synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CACODYLIC ACID" RELATED [MSDchem:] synonym: "C2H7AsO2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:130562 "Gmelin Registry Number" xref: ChemIDplus:1736965 "Beilstein Registry Number" xref: ChemIDplus:75-60-5 "CAS Registry Number" xref: NIST Chemistry WebBook:75-60-5 "CAS Registry Number" xref: MSDchem:CAD "MSDchem" is_a: CHEBI:33406 relationship: has_functional_parent CHEBI:29840 relationship: is_conjugate_acid_of CHEBI:16223 [Term] id: CHEBI:25276 name: methylarsinous acids is_a: CHEBI:33406 [Term] id: CHEBI:23808 name: dimethylarsinous acid synonym: "Me2AsOH" RELATED [ChEBI:] synonym: "[As(CH3)2(OH)]" RELATED [ChEBI:] synonym: "dimethylarsinous acid" EXACT [ChEBI:] synonym: "dimethylarsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H7AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7AsO/c1-3(2)4/h4H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1730818 "Beilstein Registry Number" xref: ChEBI:c0773 "UM-BBD compID" is_a: CHEBI:25276 [Term] id: CHEBI:29852 name: methylarsonic acid alt_id: CHEBI:6865 alt_id: CHEBI:25221 synonym: "methanearsonic acid" RELATED [ChemIDplus:] synonym: "monomethylarsonic acid" RELATED [ChemIDplus:] synonym: "Methylarsonic acid" EXACT [KEGG COMPOUND:] synonym: "MeAsO(OH)2" RELATED [IUPAC:] synonym: "methylarsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5AsO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CH5AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/f/h3-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:124-58-3 "CAS Registry Number" xref: Gmelin:1316748 "Gmelin Registry Number" xref: ChemIDplus:1739373 "Beilstein Registry Number" xref: KEGG COMPOUND:124-58-3 "CAS Registry Number" xref: KEGG COMPOUND:C07294 "KEGG COMPOUND" is_a: CHEBI:33406 relationship: is_conjugate_acid_of CHEBI:33409 is_a: CHEBI:22638 [Term] id: CHEBI:16005 name: methylarsonate(2-) alt_id: CHEBI:14596 alt_id: CHEBI:25277 synonym: "MeAsO3(2-)" RELATED [ChEBI:] synonym: "[As(CH3)O3](2-)" RELATED [ChEBI:] synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "methylarsonate" RELATED [IntEnz:] synonym: "CH3AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2/fCH3AsO3/q-2" RELATED InChI [ChEBI:] xref: Gmelin:324080 "Gmelin Registry Number" xref: ChEBI:C07294 "KEGG COMPOUND" xref: ChEBI:c0752 "UM-BBD compID" is_a: CHEBI:33406 is_a: CHEBI:22638 relationship: is_conjugate_base_of CHEBI:33409 [Term] id: CHEBI:9016 name: arsphenamine synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" RELATED [IUPAC:] synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" RELATED [ChemIDplus:] synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" RELATED [ChemIDplus:] synonym: "Arsphenamine" EXACT [KEGG COMPOUND:] synonym: "Ehrlich 606" RELATED [ChemIDplus:] synonym: "Salvarsan" RELATED [KEGG COMPOUND:] synonym: "arsenphenolamine hydrochloride" RELATED [ChemIDplus:] synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c2ccc(O)c([NH3+])c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H/fC12H14As2N2O2.2Cl/h15-16H;2*1h/q+2;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:139-93-5 "CAS Registry Number" xref: KEGG COMPOUND:139-93-5 "CAS Registry Number" xref: Gmelin:269938 "Gmelin Registry Number" xref: KEGG COMPOUND:C11744 "KEGG COMPOUND" is_a: CHEBI:33406 is_a: CHEBI:36051 is_a: CHEBI:36807 [Term] id: CHEBI:33407 name: arsenic oxoacids synonym: "arsenic oxoacid" RELATED [ChEBI:] synonym: "oxoacids of arsenic" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:22632 [Term] id: CHEBI:18231 name: arsenic acid alt_id: CHEBI:22631 alt_id: CHEBI:2843 synonym: "H3AsO4" RELATED [IUPAC:] synonym: "[AsO(OH)3]" RELATED [IUPAC:] synonym: "arsenic acid" EXACT [IUPAC:] synonym: "arsoric acid" RELATED [IUPAC:] synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "Arsenic acid" EXACT [KEGG COMPOUND:] synonym: "Orthoarsenic acid" RELATED [KEGG COMPOUND:] synonym: "AsH3O4" RELATED FORMULA [ChEBI:] synonym: "H3AsO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/f/h2-4H" RELATED InChI [ChEBI:] xref: Gmelin:2294 "Gmelin Registry Number" xref: ChemIDplus:7778-39-4 "CAS Registry Number" xref: KEGG COMPOUND:7778-39-4 "CAS Registry Number" xref: KEGG COMPOUND:C01478 "KEGG COMPOUND" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:48600 [Term] id: CHEBI:49900 name: arsenous acid alt_id: CHEBI:22635 alt_id: CHEBI:49899 synonym: "As(OH)3" RELATED [IUPAC:] synonym: "H3AsO3" RELATED [IUPAC:] synonym: "[As(OH)3]" RELATED [IUPAC:] synonym: "arsenous acid" EXACT [ChEBI:] synonym: "arsenous acid" EXACT [IUPAC:] synonym: "arsorous acid" RELATED [IUPAC:] synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "TRIHYDROXYARSENITE(III)" RELATED [MSDchem:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h2-4H" RELATED InChI [ChEBI:] xref: ChemIDplus:13464-58-9 "CAS Registry Number" xref: Gmelin:1397624 "Gmelin Registry Number" xref: ChEBI:C06697 "KEGG COMPOUND" xref: ChEBI:c0532 "UM-BBD compID" xref: MSDchem:TAS "MSDchem" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29242 [Term] id: CHEBI:29850 name: arsonic acid synonym: "H2AsHO3" RELATED [IUPAC:] synonym: "[AsHO(OH)2]" RELATED [IUPAC:] synonym: "arsonic acid" EXACT [IUPAC:] synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O3" RELATED FORMULA [ChEBI:] synonym: "[H]O[As]([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)" RELATED InChI [ChEBI:] xref: Gmelin:2037439 "Gmelin Registry Number" is_a: CHEBI:33407 [Term] id: CHEBI:22638 name: arsonic acid derivatives relationship: has_functional_parent CHEBI:29850 [Term] id: CHEBI:29851 name: phenylarsonic acid synonym: "PhAsO(OH)2" RELATED [IUPAC:] synonym: "benzenearsonic acid" RELATED [NIST Chemistry WebBook:] synonym: "monophenylarsonic acid" RELATED [ChemIDplus:] synonym: "phenylarsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7AsO3" RELATED FORMULA [ChEBI:] synonym: "O[As](O)(=O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/f/h8-9H" RELATED InChI [ChEBI:] xref: Gmelin:131185 "Gmelin Registry Number" xref: ChemIDplus:2935741 "Beilstein Registry Number" xref: ChemIDplus:98-05-5 "CAS Registry Number" xref: NIST Chemistry WebBook:98-05-5 "CAS Registry Number" is_a: CHEBI:22638 [Term] id: CHEBI:35817 name: roxarsone synonym: "(4-hydroxy-3-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitro-1-hydroxybenzene-4-arsonic acid" RELATED [ChemIDplus:] synonym: "3-nitro-4-hydroxybenzenearsonic acid" RELATED [ChemIDplus:] synonym: "3-nitro-4-hydroxyphenylarsonic acid" RELATED [ChemIDplus:] synonym: "NSC-2101" RELATED [ChemIDplus:] synonym: "Ren-O-Sal" RELATED BRAND_NAME [ChemIDplus:] synonym: "roxarson" RELATED INN [ChemIDplus:] synonym: "roxarsone" RELATED INN [ChemIDplus:] synonym: "roxarsonum" RELATED INN [ChemIDplus:] synonym: "C6H6AsNO6" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc(cc1N(=O)=O)[As](O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)/f/h10-11H" RELATED InChI [ChEBI:] xref: ChemIDplus:121-19-7 "CAS Registry Number" xref: Gmelin:1221211 "Gmelin Registry Number" xref: ChemIDplus:1976533 "Beilstein Registry Number" xref: Patent:DE224953 "Patent" relationship: has_functional_parent CHEBI:29851 is_a: CHEBI:35818 [Term] id: CHEBI:33409 name: methylarsonate(1-) synonym: "MeAsO2(OH)(-)" RELATED [ChEBI:] synonym: "[As(CH3)O2(OH)](-)" RELATED [ChEBI:] synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CH4AsO3" RELATED FORMULA [ChEBI:] synonym: "C[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1/fCH4AsO3/h3H/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:22638 relationship: is_conjugate_acid_of CHEBI:16005 relationship: is_conjugate_base_of CHEBI:29852 [Term] id: CHEBI:36048 name: arsanilate(1-) synonym: "hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7AsNO3" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1/fC6H7AsNO3/h9H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:327879 "Gmelin Registry Number" is_a: CHEBI:22638 relationship: is_conjugate_base_of CHEBI:49477 relationship: is_part_of CHEBI:36049 [Term] id: CHEBI:36049 name: sodium arsanilate synonym: "(4-aminophenyl)arsonic acid sodium salt" RELATED [ChemIDplus:] synonym: "Arsamin" RELATED [ChemIDplus:] synonym: "Atoxyl" RELATED [ChemIDplus:] synonym: "arsanilic acid sodium salt" RELATED [ChemIDplus:] synonym: "monosodium (4-aminophenyl)arsonate" RELATED [ChemIDplus:] synonym: "sodium p-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "sodium aminarsonate" RELATED [ChemIDplus:] synonym: "sodium anilarsonate" RELATED [ChemIDplus:] synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hydrogen 4-aminophenylarsonate" RELATED [ChemIDplus:] synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:] synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1/fC6H7AsNO3.Na/h9H;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:127-85-5 "CAS Registry Number" xref: Beilstein:5789398 "Beilstein Registry Number" is_a: CHEBI:22638 is_a: CHEBI:36051 [Term] id: CHEBI:29840 name: arsinic acid synonym: "HAsH2O2" RELATED [IUPAC:] synonym: "[AsH2O(OH)]" RELATED [IUPAC:] synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "H3AsO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/f/h2H" RELATED InChI [ChEBI:] is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29846 [Term] id: CHEBI:29844 name: arsinous acid synonym: "H2AsOH" RELATED [NIST Chemistry WebBook:] synonym: "HAsH2O" RELATED [IUPAC:] synonym: "[AsH2(OH)]" RELATED [IUPAC:] synonym: "arsinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridohydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "[H]O[As]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O/c1-2/h2H,1H2" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:25400-21-9 "CAS Registry Number" xref: Gmelin:719260 "Gmelin Registry Number" is_a: CHEBI:33407 relationship: is_conjugate_acid_of CHEBI:29845 [Term] id: CHEBI:50017 name: arsonous acids is_a: CHEBI:33407 [Term] id: CHEBI:29847 name: arsonous acid synonym: "H2AsHO2" RELATED [IUPAC:] synonym: "[AsH(OH)2]" RELATED [IUPAC:] synonym: "arsonous acid" EXACT [IUPAC:] synonym: "hydridodihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "AsH3O2" RELATED FORMULA [ChEBI:] synonym: "[H][As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O2/c2-1-3/h1-3H" RELATED InChI [ChEBI:] relationship: is_conjugate_acid_of CHEBI:33410 is_a: CHEBI:50017 [Term] id: CHEBI:17826 name: methylarsonous acid alt_id: CHEBI:6866 alt_id: CHEBI:25278 synonym: "MeAs(OH)2" RELATED [ChEBI:] synonym: "Methanearsonous acid" RELATED [ChemIDplus:] synonym: "methylarsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CH5AsO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5AsO2/c1-2(3)4/h3-4H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:25400-23-1 "CAS Registry Number" xref: KEGG COMPOUND:C07295 "KEGG COMPOUND" xref: ChEBI:c0772 "UM-BBD compID" relationship: has_functional_parent CHEBI:29847 relationship: is_conjugate_acid_of CHEBI:14597 is_a: CHEBI:50017 [Term] id: CHEBI:50019 name: phenylarsonous acid synonym: "benzenearsonous acid" RELATED [ChemIDplus:] synonym: "phenylarsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7AsO2" RELATED FORMULA [ChEBI:] synonym: "O[As](O)c1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" RELATED InChI [ChEBI:] xref: ChemIDplus:25400-22-0 "CAS Registry Number" xref: Beilstein:2828403 "Beilstein Registry Number" xref: Gmelin:406345 "Gmelin Registry Number" is_a: CHEBI:50017 [Term] id: CHEBI:50020 name: aminophenylarsonous acid synonym: "(aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] relationship: has_functional_parent CHEBI:50019 [Term] id: CHEBI:50022 name: p-aminophenylarsonous acid synonym: "(4-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccc(cc1)[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] xref: Gmelin:406439 "Gmelin Registry Number" xref: Beilstein:6093659 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:50023 name: m-aminophenylarsonous acid synonym: "(3-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1cccc(c1)[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:2829711 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:50024 name: o-aminophenylarsonous acid synonym: "(2-aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:] synonym: "Nc1ccccc1[As](O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2" RELATED InChI [ChEBI:] xref: Beilstein:3088863 "Beilstein Registry Number" is_a: CHEBI:50020 [Term] id: CHEBI:35840 name: arsoranes def: "lambda(5)-arsane and its hydrocarbyl derivatives. By extension the term also applies to arsonium ylides." [] synonym: "arsoranes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:35843 name: arsine oxides def: "H3As=O and its hydrocarbyl derivatives." [] synonym: "arsine oxides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:22632 [Term] id: CHEBI:35844 name: arsine oxide synonym: "H3As=O" RELATED [IUPAC:] synonym: "arsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "arsine oxide" EXACT [IUPAC:] synonym: "AsH3O" RELATED FORMULA [ChEBI:] synonym: "[H][As]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsH3O/c1-2/h1H3" RELATED InChI [ChEBI:] xref: Gmelin:1472251 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31219-53-1 "CAS Registry Number" is_a: CHEBI:35843 [Term] id: CHEBI:30277 name: arsinoyl group synonym: "-AsH2O" RELATED [IUPAC:] synonym: "arsinoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2AsO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:35844 [Term] id: CHEBI:27131 name: trimethylarsine oxide synonym: "(CH3)3As=O" RELATED [IUPAC:] synonym: "trimethylarsane oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylarsine oxide" EXACT [UM-BBD:] synonym: "C3H9AsO" RELATED FORMULA [ChEBI:] synonym: "C[As](C)(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9AsO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI:] xref: Gmelin:164299 "Gmelin Registry Number" xref: Beilstein:1734788 "Beilstein Registry Number" xref: ChemIDplus:4964-14-1 "CAS Registry Number" xref: NIST Chemistry WebBook:4964-14-1 "CAS Registry Number" xref: ChEBI:c0754 "UM-BBD compID" is_a: CHEBI:35843 [Term] id: CHEBI:33408 name: pnictogen oxoacids is_a: CHEBI:24833 is_a: CHEBI:33302 [Term] id: CHEBI:36920 name: antimony oxoacids synonym: "oxoacids of antimony" RELATED [ChEBI:] is_a: CHEBI:33408 is_a: CHEBI:50007 [Term] id: CHEBI:30294 name: antimonic acid synonym: "H3SbO4" RELATED [IUPAC:] synonym: "[SbO(OH)3]" RELATED [IUPAC:] synonym: "stiboric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3/f3HO.O.Sb/h3*1h;;/q3*-1;;m" RELATED InChI [ChEBI:] xref: Gmelin:164200 "Gmelin Registry Number" xref: Gmelin:187051 "Gmelin Registry Number" is_a: CHEBI:36920 relationship: is_conjugate_acid_of CHEBI:36923 [Term] id: CHEBI:48439 name: stiboryl group synonym: "antimonyl" RELATED [IUPAC:] synonym: "oxidostiboranetriyl" RELATED [IUPAC:] synonym: "stiboryl" EXACT IUPAC_NAME [IUPAC:] synonym: "SbO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:30294 is_a: CHEBI:33246 [Term] id: CHEBI:49870 name: antimonous acid alt_id: CHEBI:30296 alt_id: CHEBI:49869 synonym: "H3SbO3" RELATED [IUPAC:] synonym: "TRIHYDROXYANTIMONITE(III)" RELATED [ChemIDplus:] synonym: "[Sb(OH)3]" RELATED [IUPAC:] synonym: "antimonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "stiborous acid" RELATED [IUPAC:] synonym: "trihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb](O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3H2O.Sb/h3*1H2;/q;;;+3/p-3" RELATED InChI [ChEBI:] xref: Gmelin:558348 "Gmelin Registry Number" xref: MSDchem:SBO "MSDchem" is_a: CHEBI:36920 [Term] id: CHEBI:30299 name: stibonous acid synonym: "H2SbHO2" RELATED [IUPAC:] synonym: "[SbH(OH)2]" RELATED [IUPAC:] synonym: "hydridodihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibonous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2" RELATED InChI [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30298 name: stibonic acid synonym: "H2SbHO3" RELATED [IUPAC:] synonym: "[SbHO(OH)2]" RELATED [IUPAC:] synonym: "hydridodihydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O3Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2" RELATED InChI [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30300 name: stibinic acid synonym: "HSbH2O2" RELATED [IUPAC:] synonym: "[SbH2O(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O2Sb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1/fHO.O.Sb.2H/h1h;;;;/q-1;;m;;" RELATED InChI [ChEBI:] is_a: CHEBI:36920 [Term] id: CHEBI:30301 name: stibinous acid synonym: "H2SbOH" RELATED [NIST Chemistry WebBook:] synonym: "HSbH2O" RELATED [IUPAC:] synonym: "[SbH2(OH)]" RELATED [IUPAC:] synonym: "dihydridohydroxidoantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "stibinous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H3OSb" RELATED FORMULA [ChEBI:] synonym: "[H]O[Sb]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1/fHO.Sb.2H/h1h;;;/q-1;m;;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14798-33-5 "CAS Registry Number" xref: Gmelin:362158 "Gmelin Registry Number" is_a: CHEBI:36920 [Term] id: CHEBI:36919 name: antimony molecular entities synonym: "antimony compounds" RELATED [ChEBI:] synonym: "antimony molecular entity" RELATED [ChEBI:] is_a: CHEBI:33302 [Term] id: CHEBI:36922 name: elemental antimony is_a: CHEBI:36919 [Term] id: CHEBI:30303 name: diantimony synonym: "Sb#Sb" RELATED [ChEBI:] synonym: "Sb2" RELATED [ChEBI:] synonym: "diantimony" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb2" RELATED FORMULA [ChEBI:] synonym: "[Sb]#[Sb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Sb" RELATED InChI [ChEBI:] xref: Gmelin:1519508 "Gmelin Registry Number" is_a: CHEBI:36922 [Term] id: CHEBI:30304 name: antimony(0) synonym: "Antimony, metallic" RELATED [ChemIDplus:] synonym: "Sbn" RELATED [IUPAC:] synonym: "Sb(0)" RELATED [ChEBI:] synonym: "Stibium metallicum" RELATED [ChemIDplus:] synonym: "antimony" EXACT IUPAC_NAME [IUPAC:] synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Sb" RELATED FORMULA [ChEBI:] xref: Gmelin:16305 "Gmelin Registry Number" xref: ChemIDplus:7440-36-0 "CAS Registry Number" is_a: CHEBI:36922 [Term] id: CHEBI:38939 name: antimony sodium thioglycollate synonym: "((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt" RELATED [ChemIDplus:] synonym: "antimony sodium thioacetate" RELATED [ChemIDplus:] synonym: "antimony sodium thioglycollate" EXACT [ChemIDplus:] synonym: "sodium [(5-oxo-1,3,2-oxathiastibolan-2-yl)thio]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4/f2C2H2O2S.Na.Sb/h2*5h;;/q2*-2;2m" RELATED InChI [ChEBI:] xref: ChemIDplus:539-54-8 "CAS Registry Number" is_a: CHEBI:36919 is_a: CHEBI:38941 [Term] id: CHEBI:50007 name: antimony coordination entities synonym: "antimony coordination compounds" RELATED [ChEBI:] synonym: "antimony coordination entity" RELATED [ChEBI:] is_a: CHEBI:36919 [Term] id: CHEBI:31224 name: disodium bis[mu-tartrato(4-)]diantimonate(2-) synonym: "Natriumantimonyltartrat" RELATED [ChemIDplus:] synonym: "Stibnal" RELATED [ChEBI:] synonym: "antimony sodium tartrate" RELATED [ChemIDplus:] synonym: "antimonyl sodium tartrate" RELATED [ChemIDplus:] synonym: "diantimony ditartrate disodium" RELATED [ChemIDplus:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" RELATED [IUPAC:] synonym: "sodium tartar emetic" RELATED [ChemIDplus:] synonym: "C8H4Na2O12Sb2" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O=C1O[Sb-]23OC1C4O[Sb-]5(OC(C(O2)C(=O)O3)C(=O)O5)OC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4/f2C4H2O6.2Na.2Sb/q2*-4;4m" RELATED InChI [ChEBI:] xref: Gmelin:2126025 "Gmelin Registry Number" xref: ChemIDplus:34521-09-0 "CAS Registry Number" xref: KEGG DRUG:D01503 "KEGG DRUG" is_a: CHEBI:38941 is_a: CHEBI:50007 [Term] id: CHEBI:2761 name: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate synonym: "Antimony potassium tartrate" RELATED [KEGG COMPOUND:] synonym: "Tartox" RELATED [ChemIDplus:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate" RELATED [IUPAC:] synonym: "tartar emetic" RELATED [ChemIDplus:] synonym: "tartrated antimony" RELATED [ChemIDplus:] synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:] synonym: "C8H4O12Sb2.3H2O.2K" RELATED FORMULA [KEGG COMPOUND:] synonym: "[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C4O[Sb-]5(OC(C(O2)C(=O)O3)C(=O)O5)OC4=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m" RELATED InChI [ChEBI:] xref: Gmelin:1332600 "Gmelin Registry Number" xref: ChemIDplus:28300-74-5 "CAS Registry Number" xref: KEGG COMPOUND:28300-74-5 "CAS Registry Number" xref: KEGG COMPOUND:C11340 "KEGG COMPOUND" xref: KEGG DRUG:D02959 "KEGG DRUG" is_a: CHEBI:38941 is_a: CHEBI:35505 is_a: CHEBI:50007 [Term] id: CHEBI:37196 name: bismuth molecular entities synonym: "bismuth compounds" RELATED [ChEBI:] synonym: "bismuth molecular entity" RELATED [ChEBI:] is_a: CHEBI:33302 [Term] id: CHEBI:37200 name: organobismuth compounds def: "An organobismuth compound is formally a compound containing at least one carbon-bismuth bond." [] synonym: "organobismuth compound" RELATED [ChEBI:] is_a: CHEBI:37196 [Term] id: CHEBI:37384 name: bismuth coordination entities synonym: "bismuth coordination compounds" RELATED [ChEBI:] synonym: "bismuth coordination entity" RELATED [ChEBI:] is_a: CHEBI:37196 is_a: CHEBI:36562 [Term] id: CHEBI:31292 name: bismuth subgallate synonym: "2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dermatol" RELATED [KEGG DRUG:] synonym: "Wismutgallathydroxid" RELATED [ChemIDplus:] synonym: "basic bismuth 3,4,5-trihydroxybenzoate" RELATED [ChemIDplus:] synonym: "basisches Wismutgallat" RELATED [ChemIDplus:] synonym: "bismuth subgallate" EXACT [ChemIDplus:] synonym: "gallic acid bismuth basic salt" RELATED [ChemIDplus:] synonym: "C7H5BiO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3/fC7H4O5.Bi.HO/h8,10h,11H;;1h/q-2;m;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:99-26-3 "CAS Registry Number" xref: KEGG COMPOUND:99-26-3 "CAS Registry Number" xref: KEGG DRUG:D01398 "KEGG DRUG" is_a: CHEBI:37384 [Term] id: CHEBI:3126 name: bismuth subsalicylate synonym: "O[Bi]1OC(=O)c2ccccc2O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3/fC7H4O3.Bi.HO/h8h;;1h/q-2;m;-1" RELATED InChI [ChEBI:] is_a: CHEBI:37384 [Term] id: CHEBI:37385 name: hexabromobismuthate(3-) synonym: "[BiBr6](3-)" RELATED [MolBase:] synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexabromobismate(3-)" RELATED [ChEBI:] synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:] synonym: "hexabromobismuthate(III)" RELATED [IUPAC:] synonym: "BiBr6" RELATED FORMULA [ChEBI:] synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6/fBi.6Br/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: MolBase:1890 "MolBase" xref: Gmelin:305901 "Gmelin Registry Number" is_a: CHEBI:37384 [Term] id: CHEBI:37380 name: pnictogen halides is_a: CHEBI:33302 [Term] id: CHEBI:30530 name: arsenic pentafluoride synonym: "AsF5" RELATED [IUPAC:] synonym: "[AsF5]" RELATED [MolBase:] synonym: "arsenic pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "arsenic(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridoarsenic" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoro-lambda(5)-arsane" EXACT IUPAC_NAME [IUPAC:] synonym: "AsF5" RELATED FORMULA [ChEBI:] synonym: "F[As](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/AsF5/c2-1(3,4,5)6" RELATED InChI [ChEBI:] xref: Gmelin:130660 "Gmelin Registry Number" xref: Gmelin:2496 "Gmelin Registry Number" xref: MolBase:482 "MolBase" xref: ChemIDplus:7784-36-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7784-36-3 "CAS Registry Number" is_a: CHEBI:37380 [Term] id: CHEBI:33304 name: chalcogen molecular entities synonym: "chalcogen compounds" RELATED [ChEBI:] synonym: "chalcogen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33675 [Term] id: CHEBI:25806 name: oxygen molecular entities synonym: "oxygen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33304 [Term] id: CHEBI:26523 name: reactive oxygen species def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] synonym: "ROS" RELATED [ChEBI:] synonym: "reactive oxygen species" EXACT [ChEBI:] is_a: CHEBI:25806 [Term] id: CHEBI:24757 name: hypochlorous acid synonym: "Chlor(I)-saeure" RELATED [ChEBI:] synonym: "HClO" RELATED [IUPAC:] synonym: "HOCl" RELATED [IUPAC:] synonym: "[ClOH]" RELATED [IUPAC:] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypochlorige Saeure" RELATED [ChEBI:] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO" RELATED FORMULA [ChEBI:] synonym: "OCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO/c1-2/h2H" RELATED InChI [ChEBI:] xref: Gmelin:688 "Gmelin Registry Number" xref: ChemIDplus:7790-92-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-92-3 "CAS Registry Number" is_a: CHEBI:26523 is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:29222 [Term] id: CHEBI:29879 name: chlorooxy group synonym: "-OCl" RELATED [IUPAC:] synonym: "chlorooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24757 [Term] id: CHEBI:25741 name: oxides def: "An oxide is a chemical compound of oxygen with other chemical elements." [] synonym: "oxide" RELATED [ChEBI:] is_a: CHEBI:25806 is_a: CHEBI:37577 [Term] id: CHEBI:25701 name: organic oxides is_a: CHEBI:25741 [Term] id: CHEBI:25702 name: organic peroxides def: "Compounds of structure ROOR in which R may be any organyl group." [] synonym: "peroxides" RELATED [IUPAC:] synonym: "O2R2" RELATED FORMULA [ChEBI:] is_a: CHEBI:25701 is_a: CHEBI:25940 [Term] id: CHEBI:35928 name: dimethyl peroxide synonym: "(methylperoxy)methane" RELATED [NIST Chemistry WebBook:] synonym: "dimethyl peroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl peroxide" RELATED [NIST Chemistry WebBook:] synonym: "C2H6O2" RELATED FORMULA [ChEBI:] synonym: "COOC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O2/c1-3-4-2/h1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1730817 "Beilstein Registry Number" xref: Gmelin:305275 "Gmelin Registry Number" xref: NIST Chemistry WebBook:690-02-8 "CAS Registry Number" is_a: CHEBI:25702 [Term] id: CHEBI:35929 name: diethyl peroxide synonym: "(ethylperoxy)ethane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,1'-dioxydiethane" RELATED [ChEBI:] synonym: "1-(ethylperoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "diethyl peroxide" EXACT [ChemIDplus:] synonym: "ethyl peroxide" RELATED [NIST Chemistry WebBook:] synonym: "C4H10O2" RELATED FORMULA [ChEBI:] synonym: "CCOOCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1731371 "Beilstein Registry Number" xref: Gmelin:558548 "Gmelin Registry Number" xref: ChemIDplus:628-37-5 "CAS Registry Number" xref: NIST Chemistry WebBook:628-37-5 "CAS Registry Number" is_a: CHEBI:25702 [Term] id: CHEBI:25940 name: peroxides is_a: CHEBI:25741 [Term] id: CHEBI:29369 name: peroxy group synonym: "-OO-" RELATED [IUPAC:] synonym: "peroxy" EXACT IUPAC_NAME [IUPAC:] synonym: "O2" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:25940 is_a: CHEBI:33246 [Term] id: CHEBI:22063 name: S-oxides is_a: CHEBI:25741 [Term] id: CHEBI:22078 name: Se-oxides is_a: CHEBI:25741 is_a: CHEBI:26628 [Term] id: CHEBI:35580 name: N-oxides synonym: "N-oxide" RELATED [ChEBI:] is_a: CHEBI:25741 [Term] id: CHEBI:24651 name: hydroxides def: "Hydroxides are chemical compounds containing a hydroxy group." [] is_a: CHEBI:25806 is_a: CHEBI:33608 is_a: CHEBI:37577 [Term] id: CHEBI:18219 name: ammonium hydroxide alt_id: CHEBI:13772 alt_id: CHEBI:7436 alt_id: CHEBI:13408 alt_id: CHEBI:22535 synonym: "Ammonia aqueous" RELATED [ChemIDplus:] synonym: "Ammonia solution" RELATED [ChemIDplus:] synonym: "Ammonia water" RELATED [ChemIDplus:] synonym: "ammonium hydroxide" EXACT IUPAC_NAME [IUPAC:] synonym: "ammonium hydroxide" EXACT [IntEnz:] synonym: "Ammonium hydroxide" EXACT [KEGG COMPOUND:] synonym: "NH4OH" RELATED [KEGG COMPOUND:] synonym: "NH4OH" RELATED [IntEnz:] synonym: "H4N.HO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[NH4+].[OH-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N.H2O/h1H3;1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:1336-21-6 "CAS Registry Number" xref: KEGG COMPOUND:C01358 "KEGG COMPOUND" is_a: CHEBI:24651 [Term] id: CHEBI:24833 name: oxoacids def: "An oxoacid is a compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "oxacids" RELATED [ChEBI:] synonym: "oxiacids" RELATED [ChEBI:] synonym: "oxo acid" RELATED [ChEBI:] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC:] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC:] synonym: "oxy-acids" RELATED [ChEBI:] synonym: "oxyacids" RELATED [ChEBI:] is_a: CHEBI:24651 is_a: CHEBI:39141 [Term] id: CHEBI:23423 name: pseudohalogen oxoacids is_a: CHEBI:24833 [Term] id: CHEBI:28024 name: cyanic acid alt_id: CHEBI:3968 alt_id: CHEBI:23422 synonym: "Cyansaeure" RELATED [ChEBI:] synonym: "HOCN" RELATED [IUPAC:] synonym: "Zyansaeure" RELATED [ChEBI:] synonym: "[C(N)OH]" RELATED [IUPAC:] synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Cyanic acid" EXACT [KEGG COMPOUND:] synonym: "CHNO" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h3H" RELATED InChI [ChEBI:] xref: Beilstein:1732479 "Beilstein Registry Number" xref: ChemIDplus:420-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:420-05-3 "CAS Registry Number" xref: Gmelin:839 "Gmelin Registry Number" xref: KEGG COMPOUND:420-05-3 "CAS Registry Number" xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number" xref: KEGG COMPOUND:C01417 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:29202 is_a: CHEBI:23423 relationship: is_conjugate_acid_of CHEBI:29195 [Term] id: CHEBI:29814 name: isofulminic acid synonym: "lambda(2)-methylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "CNOH" RELATED [ChEBI:] synonym: "HONC" RELATED [IUPAC:] synonym: "Isoknallsaeure" RELATED [ChEBI:] synonym: "[N(C)OH]" RELATED [IUPAC:] synonym: "carbidohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "O[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c1-2-3/h3H" RELATED InChI [ChEBI:] xref: Gmelin:49027 "Gmelin Registry Number" is_a: CHEBI:23423 relationship: is_conjugate_acid_of CHEBI:29811 [Term] id: CHEBI:33241 name: oxoacid derivatives relationship: has_functional_parent CHEBI:24833 [Term] id: CHEBI:33424 name: sulfur oxoacid derivatives synonym: "sulfur oxoacid derivative" RELATED [ChEBI:] is_a: CHEBI:33241 [Term] id: CHEBI:33552 name: sulfonic acid derivatives relationship: has_functional_parent CHEBI:29214 is_a: CHEBI:33424 [Term] id: CHEBI:35719 name: sulfamic acids def: "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives." [] synonym: "sulfamic acids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33552 [Term] id: CHEBI:9330 name: sulfamic acid synonym: "Amidoschwefelsaeure" RELATED [ChEBI:] synonym: "Amidosulfuric acid" RELATED [KEGG COMPOUND:] synonym: "Aminosulfonic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfamic acid" EXACT [KEGG COMPOUND:] synonym: "Sulfamidic acid" RELATED [KEGG COMPOUND:] synonym: "Sulfamidsaeure" RELATED [ChEBI:] synonym: "[S(NH2)O2(OH)]" RELATED [IUPAC:] synonym: "amidohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfamic acid" EXACT [IUPAC:] synonym: "sulfuramidic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphamic acid" RELATED [ChemIDplus:] synonym: "H3NO3S" RELATED FORMULA [ChEBI:] synonym: "NS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/f/h2H,1H2" RELATED InChI [ChEBI:] xref: Gmelin:25628 "Gmelin Registry Number" xref: ChemIDplus:5329-14-6 "CAS Registry Number" xref: KEGG COMPOUND:5329-14-6 "CAS Registry Number" xref: KEGG COMPOUND:C01614 "KEGG COMPOUND" is_a: CHEBI:35719 [Term] id: CHEBI:48266 name: sulfamoyl group synonym: "H2N-SO2-" RELATED [IUPAC:] synonym: "aminosulfonyl" RELATED [IUPAC:] synonym: "sulfamoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:9330 [Term] id: CHEBI:15964 name: cyclohexylsulfamic acid alt_id: CHEBI:14055 alt_id: CHEBI:23486 alt_id: CHEBI:4018 synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclohexylsulfamic acid" EXACT [IntEnz:] synonym: "Cyclohexylamide sulfate" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylsulfamate" RELATED [KEGG COMPOUND:] synonym: "Cyclohexylsulfamic acid" EXACT [KEGG COMPOUND:] synonym: "Cylamic acid" RELATED [KEGG COMPOUND:] synonym: "C6H13NO3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)NC1CCCCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" RELATED InChI [ChEBI:] xref: ChemIDplus:100-88-9 "CAS Registry Number" xref: NIST Chemistry WebBook:100-88-9 "CAS Registry Number" xref: ChEBI:c0689 "UM-BBD compID" xref: KEGG COMPOUND:100-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C02824 "KEGG COMPOUND" is_a: CHEBI:35719 is_a: CHEBI:35703 [Term] id: CHEBI:38116 name: sulfonamidates is_a: CHEBI:33552 [Term] id: CHEBI:39422 name: octane-1-sulfonic acid synonym: "octane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H18O3S" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCCCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/f/h9H" RELATED InChI [ChEBI:] xref: Beilstein:1764338 "Beilstein Registry Number" xref: ChemIDplus:3944-72-7 "CAS Registry Number" is_a: CHEBI:33552 is_a: CHEBI:36333 [Term] id: CHEBI:37826 name: sulfuric acid derivatives synonym: "sulfuric acid derivative" RELATED [ChEBI:] is_a: CHEBI:33424 relationship: has_functional_parent CHEBI:26836 [Term] id: CHEBI:26820 name: sulfates synonym: "sulfates" EXACT [ChEBI:] synonym: "sulfuric acid derivative" RELATED [ChEBI:] synonym: "sulphates" RELATED [ChEBI:] is_a: CHEBI:37826 [Term] id: CHEBI:24840 name: inorganic sulfates is_a: CHEBI:26820 [Term] id: CHEBI:23414 name: copper(2+) sulfate synonym: "CuSO4" RELATED [IUPAC:] synonym: "Cupric sulfate" RELATED [ChemIDplus:] synonym: "copper sulfate" RELATED [ChemIDplus:] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus:] synonym: "CuO4S" RELATED FORMULA [ChEBI:] synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7758-98-7 "CAS Registry Number" xref: Gmelin:8294 "Gmelin Registry Number" is_a: CHEBI:23377 is_a: CHEBI:25435 is_a: CHEBI:35175 relationship: is_part_of CHEBI:31440 is_a: CHEBI:24840 [Term] id: CHEBI:31440 name: copper(2+) sulfate pentahydrate synonym: "CuSO4.5H2O" RELATED [IUPAC:] synonym: "Cupric sulfate" RELATED [KEGG COMPOUND:] synonym: "copper(2+) sulfate (1:1) pentahydrate" RELATED [ChemIDplus:] synonym: "copper(2+) sulfate pentahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) sulfate, pentahydrate" RELATED [ChemIDplus:] synonym: "cupric sulfate pentahydrate" RELATED [ChemIDplus:] synonym: "[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2/fCu.O4S.5H2O/qm;-2;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:7758-99-8 "CAS Registry Number" xref: KEGG COMPOUND:C12279 "KEGG COMPOUND" is_a: CHEBI:35175 is_a: CHEBI:35505 is_a: CHEBI:24840 [Term] id: CHEBI:35176 name: zinc sulfate synonym: "ZnSO4" RELATED [IUPAC:] synonym: "zinc sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc sulfate (1:1)" RELATED [ChemIDplus:] synonym: "zinc sulfate anhydrous" RELATED [ChemIDplus:] synonym: "zinc sulphate" RELATED [ChemIDplus:] synonym: "zinc(2+) sulfate" RELATED [IUPAC:] synonym: "zinc(II) sulfate" RELATED [IUPAC:] synonym: "O4SZn" RELATED FORMULA [ChEBI:] synonym: "[Zn++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m" RELATED InChI [ChEBI:] xref: Gmelin:18165 "Gmelin Registry Number" xref: ChemIDplus:7733-02-0 "CAS Registry Number" is_a: CHEBI:35175 relationship: is_part_of CHEBI:32312 is_a: CHEBI:24840 [Term] id: CHEBI:32312 name: zinc sulfate heptahydrate synonym: "Zinc sulfate" RELATED [KEGG COMPOUND:] synonym: "ZnSO4.7H2O" RELATED [IUPAC:] synonym: "zinc sulfate (1:1) heptahydrate" RELATED [ChemIDplus:] synonym: "zinc sulfate heptahydrate (1:1:7)" RELATED [ChemIDplus:] synonym: "zinc(2+) sulfate heptahydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc(2+) sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:] synonym: "H14O11SZn" RELATED FORMULA [ChEBI:] synonym: "O4S.Zn.7H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2/fO4S.7H2O.Zn/q-2;;;;;;;;m" RELATED InChI [ChEBI:] xref: Gmelin:47216 "Gmelin Registry Number" xref: ChemIDplus:7446-20-0 "CAS Registry Number" xref: KEGG DRUG:D01081 "KEGG DRUG" is_a: CHEBI:35175 is_a: CHEBI:35505 is_a: CHEBI:24840 [Term] id: CHEBI:35175 name: sulfate salts synonym: "sulfate salt" RELATED [ChEBI:] synonym: "sulfates" RELATED [ChEBI:] synonym: "sulphate salts" RELATED [ChEBI:] synonym: "sulphates" RELATED [ChEBI:] is_a: CHEBI:26820 [Term] id: CHEBI:46716 name: sulfate minerals is_a: CHEBI:46662 is_a: CHEBI:35175 [Term] id: CHEBI:38038 name: sulfuric amides is_a: CHEBI:37826 [Term] id: CHEBI:29368 name: sulfamide synonym: "Imidosulfamic acid" RELATED [ChemIDplus:] synonym: "Sulfamamide" RELATED [ChemIDplus:] synonym: "Sulfonyl diamide" RELATED [ChemIDplus:] synonym: "Sulfuryl amide" RELATED [ChemIDplus:] synonym: "Sulfuryl diamide" RELATED [ChemIDplus:] synonym: "[S(NH2)2O2]" RELATED [IUPAC:] synonym: "diamidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfamide" EXACT [IUPAC:] synonym: "sulfuric diamide" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2O2S" RELATED FORMULA [ChEBI:] synonym: "NS(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)/f/h1-2H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7803-58-9 "CAS Registry Number" is_a: CHEBI:38038 [Term] id: CHEBI:48254 name: S-aminosulfinimidoyl group relationship: is_substituent_group_from CHEBI:29368 is_a: CHEBI:33246 [Term] id: CHEBI:48264 name: S-aminosulfonimidoyl group is_a: CHEBI:33246 relationship: is_substituent_group_from CHEBI:29368 [Term] id: CHEBI:39443 name: sulfuryl halides synonym: "sulfonyl halide" RELATED [ChEBI:] synonym: "sulfonyl halides" RELATED [ChEBI:] synonym: "sulfuryl halide" RELATED [ChEBI:] is_a: CHEBI:37826 [Term] id: CHEBI:39287 name: sulfuryl difluoride synonym: "SF2O2" RELATED [IUPAC:] synonym: "SO2F2" RELATED [NIST Chemistry WebBook:] synonym: "Sulfurylfluorid" RELATED [ChEBI:] synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "difluorodioxosulfur" RELATED [IUPAC:] synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfur difluoride dioxide" RELATED [ChemIDplus:] synonym: "sulfur dioxide difluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuric oxyfluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl difluoride" EXACT [NIST Chemistry WebBook:] synonym: "sulfuryl fluoride" RELATED [ChemIDplus:] synonym: "sulphuryl difluoride" RELATED [ChemIDplus:] synonym: "sulphuryl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "F2O2S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: Gmelin:2095 "Gmelin Registry Number" xref: ChemIDplus:2699-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:2699-79-8 "CAS Registry Number" is_a: CHEBI:39277 is_a: CHEBI:39443 [Term] id: CHEBI:29291 name: sulfuryl dichloride synonym: "SCl2O2" RELATED [IUPAC:] synonym: "SO2Cl2" RELATED [NIST Chemistry WebBook:] synonym: "Sulfurylchlorid" RELATED [ChEBI:] synonym: "[SCl2O2]" RELATED [IUPAC:] synonym: "chlorosulfuric acid" RELATED [NIST Chemistry WebBook:] synonym: "dichloridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl chloride" RELATED [ChemIDplus:] synonym: "sulfonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dichloride dioxide" RELATED [IUPAC:] synonym: "sulfuric dichloride" RELATED [ChemIDplus:] synonym: "sulfuric oxychloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl dichloride" EXACT [ChemIDplus:] synonym: "sulphuryl dichloride" RELATED [ChemIDplus:] synonym: "Cl2O2S" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2O2S/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: Gmelin:2256 "Gmelin Registry Number" xref: ChemIDplus:7791-25-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7791-25-5 "CAS Registry Number" is_a: CHEBI:39443 [Term] id: CHEBI:39445 name: sulfuryl chloride fluoride synonym: "SClFO2" RELATED [IUPAC:] synonym: "SO2ClF" RELATED [NIST Chemistry WebBook:] synonym: "SO2FCl" RELATED [NIST Chemistry WebBook:] synonym: "[SClFO2]" RELATED [IUPAC:] synonym: "chloridofluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "chloro fluoro sulfone" RELATED [ChemIDplus:] synonym: "chlorofluorodioxosulfur" RELATED [IUPAC:] synonym: "chlorosulfonyl fluoride" RELATED [ChemIDplus:] synonym: "chlorosulfonyl fluoride" RELATED [NIST Chemistry WebBook:] synonym: "chlorosulphonyl fluoride" RELATED [ChemIDplus:] synonym: "fluorosulfonyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "fluorosulfuryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfonyl chloride fluoride" RELATED [ChemIDplus:] synonym: "sulfonyl chloride fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuryl chloride fluoride" EXACT [NIST Chemistry WebBook:] synonym: "sulfuryl chlorofluoride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluoride chloride" RELATED [NIST Chemistry WebBook:] synonym: "sulfuryl fluorochloride" RELATED [NIST Chemistry WebBook:] synonym: "ClFO2S" RELATED FORMULA [ChEBI:] synonym: "FS(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClFO2S/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: ChemIDplus:13637-84-8 "CAS Registry Number" xref: NIST Chemistry WebBook:13637-84-8 "CAS Registry Number" xref: Gmelin:1993 "Gmelin Registry Number" is_a: CHEBI:39443 [Term] id: CHEBI:37827 name: thiosulfuric acid derivatives is_a: CHEBI:33424 [Term] id: CHEBI:26977 name: thiosulfates is_a: CHEBI:37827 [Term] id: CHEBI:37996 name: organic thiosulfates is_a: CHEBI:26977 [Term] id: CHEBI:29289 name: S-alkyl thiosulfates alt_id: CHEBI:13795 alt_id: CHEBI:8948 is_a: CHEBI:37996 [Term] id: CHEBI:37784 name: sulfinic acid derivatives synonym: "derivatives of sulfinic acid" RELATED [ChEBI:] synonym: "sulfinic acid derivative" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:29213 is_a: CHEBI:33424 [Term] id: CHEBI:50096 name: sulfinyl halides synonym: "sulfinyl halide" RELATED [ChEBI:] is_a: CHEBI:37784 [Term] id: CHEBI:29822 name: sulfinyl group synonym: ">SO" RELATED [IUPAC:] synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thionyl" RELATED [IUPAC:] synonym: "OS" RELATED FORMULA [ChEBI:] is_a: CHEBI:33246 relationship: is_part_of CHEBI:50096 [Term] id: CHEBI:29290 name: thionyl dichloride synonym: "SOCl2" RELATED [IUPAC:] synonym: "Sulfinyl chloride" RELATED [ChemIDplus:] synonym: "Sulfinyl dichloride" RELATED [NIST Chemistry WebBook:] synonym: "Sulfur chloride oxide" RELATED [ChemIDplus:] synonym: "Sulfur oxychloride" RELATED [ChemIDplus:] synonym: "Sulfurous oxychloride" RELATED [ChemIDplus:] synonym: "[SCl2O]" RELATED [IUPAC:] synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dichloride oxide" RELATED [IUPAC:] synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thionyl dichloride" EXACT [IUPAC:] synonym: "Cl2OS" RELATED FORMULA [ChEBI:] synonym: "ClS(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2OS/c1-4(2)3" RELATED InChI [ChEBI:] xref: Beilstein:1209273 "Beilstein Registry Number" xref: ChemIDplus:7719-09-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7719-09-7 "CAS Registry Number" is_a: CHEBI:50096 [Term] id: CHEBI:39087 name: sulfurous acid derivatives is_a: CHEBI:33424 [Term] id: CHEBI:33425 name: halogen oxoacids synonym: "halogen oxoacid" RELATED [ChEBI:] is_a: CHEBI:24833 is_a: CHEBI:24471 [Term] id: CHEBI:33426 name: chlorine oxoacids synonym: "chlorine oxoacid" RELATED [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:23117 relationship: is_conjugate_acid_of CHEBI:33437 [Term] id: CHEBI:17322 name: chloric acid alt_id: CHEBI:23113 alt_id: CHEBI:3607 synonym: "Chlorsaeure" RELATED [ChEBI:] synonym: "HClO3" RELATED [IUPAC:] synonym: "[ClO2(OH)]" RELATED [IUPAC:] synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "Chloric acid" EXACT [KEGG COMPOUND:] synonym: "ClHO3" RELATED FORMULA [ChEBI:] synonym: "HClO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OCl(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1492 "Gmelin Registry Number" xref: ChemIDplus:7790-93-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-93-4 "CAS Registry Number" xref: KEGG COMPOUND:7790-93-4 "CAS Registry Number" xref: KEGG COMPOUND:C01485 "KEGG COMPOUND" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:49709 [Term] id: CHEBI:29883 name: chloryl group synonym: "-ClO2" RELATED [IUPAC:] synonym: "chloryl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17322 [Term] id: CHEBI:29885 name: dioxo-lambda(5)-chloranyloxy group synonym: "-OClO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:17322 [Term] id: CHEBI:23109 name: chlorates is_a: CHEBI:17322 [Term] id: CHEBI:29219 name: chlorous acid alt_id: CHEBI:3618 alt_id: CHEBI:23163 synonym: "HClO2" RELATED [IUPAC:] synonym: "HOClO" RELATED [NIST Chemistry WebBook:] synonym: "[ClO(OH)]" RELATED [IUPAC:] synonym: "chlorige Saeure" RELATED [ChEBI:] synonym: "chlorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO2" RELATED FORMULA [ChEBI:] synonym: "HClO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OCl=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1267 "Gmelin Registry Number" xref: ChemIDplus:13898-47-0 "CAS Registry Number" xref: NIST Chemistry WebBook:13898-47-0 "CAS Registry Number" xref: KEGG COMPOUND:C01486 "KEGG COMPOUND" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:17441 [Term] id: CHEBI:29878 name: chlorosyl group synonym: "-ClO" RELATED [IUPAC:] synonym: "OCl-" RELATED [IUPAC:] synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29219 [Term] id: CHEBI:29884 name: oxo-lambda(3)-chloranyloxy group synonym: "-OClO" RELATED [IUPAC:] synonym: "oxo-lambda(3)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29219 [Term] id: CHEBI:23118 name: chlorites is_a: CHEBI:29219 [Term] id: CHEBI:29221 name: perchloric acid synonym: "Ueberchlorsaeure" RELATED [ChEBI:] synonym: "HClO4" RELATED [IUPAC:] synonym: "Perchlorsaeure" RELATED [ChEBI:] synonym: "[ClO3(OH)]" RELATED [IUPAC:] synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHO4" RELATED FORMULA [ChEBI:] synonym: "[H]OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:2137 "Gmelin Registry Number" xref: ChemIDplus:7601-90-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7601-90-3 "CAS Registry Number" is_a: CHEBI:33426 relationship: is_conjugate_acid_of CHEBI:49706 [Term] id: CHEBI:29877 name: perchloryl group synonym: "-ClO3" RELATED [IUPAC:] synonym: "perchloryl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29221 [Term] id: CHEBI:29895 name: trioxo-lambda(7)-chloranyloxy group synonym: "-OClO3" RELATED [ChEBI:] synonym: "trioxo-lambda(7)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29221 [Term] id: CHEBI:33427 name: bromine oxoacids synonym: "bromine oxoacid" RELATED [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:22928 [Term] id: CHEBI:29249 name: hypobromous acid synonym: "HBrO" RELATED [IUPAC:] synonym: "HOBr" RELATED [IUPAC:] synonym: "[BrOH]" RELATED [IUPAC:] synonym: "bromanol" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypobromige Saeure" RELATED [ChEBI:] synonym: "hypobromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BrHO" RELATED FORMULA [ChEBI:] synonym: "OBr" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO/c1-2/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1041 "Gmelin Registry Number" xref: ChemIDplus:13517-11-8 "CAS Registry Number" xref: NIST Chemistry WebBook:13517-11-8 "CAS Registry Number" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29250 [Term] id: CHEBI:29872 name: bromooxy group synonym: "-OBr" RELATED [IUPAC:] synonym: "bromooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29249 [Term] id: CHEBI:29247 name: bromous acid synonym: "HBrO2" RELATED [IUPAC:] synonym: "[BrO(OH)]" RELATED [IUPAC:] synonym: "bromous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "BrHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[Br]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29248 [Term] id: CHEBI:29871 name: bromosyl group synonym: "-BrO" RELATED [IUPAC:] synonym: "OBr-" RELATED [IUPAC:] synonym: "bromosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29247 [Term] id: CHEBI:29882 name: oxo-lambda(3)-bromanyloxy group synonym: "-OBrO" RELATED [IUPAC:] synonym: "oxo-lambda(3)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29247 [Term] id: CHEBI:49382 name: bromic acid alt_id: CHEBI:22924 alt_id: CHEBI:49377 synonym: "Bromsaeure" RELATED [ChEBI:] synonym: "HBrO3" RELATED [IUPAC:] synonym: "[BrO2(OH)]" RELATED [IUPAC:] synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "BROMIC ACID" EXACT [MSDchem:] synonym: "BrHO3" RELATED FORMULA [ChEBI:] synonym: "[H]OBr(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:25861 "Gmelin Registry Number" xref: ChemIDplus:7789-31-3 "CAS Registry Number" xref: MSDchem:202 "MSDchem" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29223 [Term] id: CHEBI:22923 name: bromate salts synonym: "Bromatsalz" RELATED [ChEBI:] synonym: "Bromatsalze" RELATED [ChEBI:] synonym: "bromate salt" RELATED [ChEBI:] synonym: "bromates" RELATED [ChEBI:] relationship: has_functional_parent CHEBI:49382 [Term] id: CHEBI:29892 name: dioxo-lambda(5)-bromanyloxy group synonym: "-OBrO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49382 [Term] id: CHEBI:29881 name: bromyl group synonym: "-BrO2" RELATED [IUPAC:] synonym: "bromyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxo-lambda(5)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:49382 [Term] id: CHEBI:29245 name: perbromic acid synonym: "HBrO4" RELATED [IUPAC:] synonym: "[BrO3(OH)]" RELATED [IUPAC:] synonym: "hydroxidotrioxidobromine" EXACT IUPAC_NAME [IUPAC:] synonym: "perbromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "BrHO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Br](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:49524 "Gmelin Registry Number" is_a: CHEBI:33427 relationship: is_conjugate_acid_of CHEBI:29246 [Term] id: CHEBI:29891 name: perbromyl group synonym: "-BrO3" RELATED [IUPAC:] synonym: "perbromyl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-bromanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29245 [Term] id: CHEBI:29894 name: trioxo-lambda(7)-bromanyloxy group synonym: "-OBrO3" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "BrO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29245 [Term] id: CHEBI:33428 name: iodine oxoacids synonym: "iodine oxoacid" RELATED [ChEBI:] is_a: CHEBI:33425 is_a: CHEBI:24860 [Term] id: CHEBI:29229 name: iodous acid synonym: "HIO2" RELATED [ChEBI:] synonym: "HOIO" RELATED [IUPAC:] synonym: "[IO(OH)]" RELATED [IUPAC:] synonym: "hydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(3)-iodanone" EXACT IUPAC_NAME [IUPAC:] synonym: "iodous acid" EXACT [IUPAC:] synonym: "HIO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[I]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:239609 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29230 [Term] id: CHEBI:29897 name: iodosyl group synonym: "-IO" RELATED [IUPAC:] synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29229 [Term] id: CHEBI:29905 name: oxo-lambda(3)-iodanyloxy group synonym: "-OIO" RELATED [IUPAC:] synonym: "oxo-lambda(3)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29229 [Term] id: CHEBI:29231 name: hypoiodous acid synonym: "HOI" RELATED [IUPAC:] synonym: "[IOH]" RELATED [IUPAC:] synonym: "hydroxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hypoiodige Saeure" RELATED [ChEBI:] synonym: "hypoiodous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "iodanol" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO" RELATED FORMULA [ChEBI:] synonym: "OI" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO/c1-2/h2H" RELATED InChI [ChEBI:] xref: Gmelin:1173 "Gmelin Registry Number" xref: ChemIDplus:14332-21-9 "CAS Registry Number" xref: NIST Chemistry WebBook:14332-21-9 "CAS Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29232 [Term] id: CHEBI:29898 name: iodooxy group synonym: "-OI" RELATED [ChEBI:] synonym: "iodooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29231 [Term] id: CHEBI:24857 name: iodic acid synonym: "HIO3" RELATED [IUPAC:] synonym: "HOIO2" RELATED [IUPAC:] synonym: "Iodsaeure" RELATED [ChEBI:] synonym: "[IO2(OH)]" RELATED [IUPAC:] synonym: "hydrogen trioxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidodioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(5)-iodanedione" EXACT IUPAC_NAME [IUPAC:] synonym: "iodic acid" EXACT [IUPAC:] synonym: "trioxoiodic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO3" RELATED FORMULA [ChEBI:] synonym: "[H]OI(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:25646 "Gmelin Registry Number" xref: ChemIDplus:7782-68-5 "CAS Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:29226 [Term] id: CHEBI:24856 name: iodates is_a: CHEBI:24857 [Term] id: CHEBI:29909 name: dioxo-lambda(5)-iodanyloxy group synonym: "-OIO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24857 [Term] id: CHEBI:29904 name: iodyl group synonym: "-IO2" RELATED [IUPAC:] synonym: "dioxo-lambda(5)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "iodyl" EXACT IUPAC_NAME [IUPAC:] synonym: "IO2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:24857 [Term] id: CHEBI:29149 name: periodic acid synonym: "Ueberiodsaeure" RELATED [ChEBI:] synonym: "HIO4" RELATED [IUPAC:] synonym: "HOIO3" RELATED [IUPAC:] synonym: "Periodsaeure" RELATED [ChEBI:] synonym: "[IO3(OH)]" RELATED [IUPAC:] synonym: "hydrogen tetraoxoiodate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(7)-iodanetrione" EXACT IUPAC_NAME [IUPAC:] synonym: "periodic acid" EXACT [IUPAC:] synonym: "tetraoxoiodic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HIO4" RELATED FORMULA [ChEBI:] synonym: "[H]OI(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" RELATED InChI [ChEBI:] xref: ChemIDplus:13444-71-8 "CAS Registry Number" xref: Gmelin:25967 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:49826 [Term] id: CHEBI:29908 name: periodyl group synonym: "-IO3" RELATED [ChEBI:] synonym: "periodyl" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-iodanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "IO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29149 [Term] id: CHEBI:29911 name: trioxo-lambda(7)-iodanyloxy group synonym: "-OIO3" RELATED [IUPAC:] synonym: "trioxo-lambda(7)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:] synonym: "IO4" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29149 [Term] id: CHEBI:29150 name: orthoperiodic acid synonym: "H5IO6" RELATED [IUPAC:] synonym: "[IO(OH)5]" RELATED [IUPAC:] synonym: "hexaoxoiodic(5-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "orthoperiodic acid" EXACT [IUPAC:] synonym: "pentahydrogen hexaoxoiodate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "pentahydroxy-lambda(7)-iodanone" EXACT IUPAC_NAME [IUPAC:] synonym: "H5IO6" RELATED FORMULA [ChemIDplus:] synonym: "OI(O)(O)(O)(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/f/h2-6H" RELATED InChI [ChEBI:] xref: ChemIDplus:10450-60-9 "CAS Registry Number" xref: Gmelin:49740 "Gmelin Registry Number" is_a: CHEBI:33428 relationship: is_conjugate_acid_of CHEBI:33446 [Term] id: CHEBI:47863 name: fluorine oxoacids is_a: CHEBI:33425 is_a: CHEBI:24062 [Term] id: CHEBI:47862 name: fluorous acid synonym: "F(O)OH" RELATED [IUPAC:] synonym: "fluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidooxidofluorine" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxy-lambda(3)-fluoranone" EXACT IUPAC_NAME [IUPAC:] synonym: "FHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[F]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/FHO2/c2-1-3/h2H" RELATED InChI [ChEBI:] xref: Gmelin:2175052 "Gmelin Registry Number" is_a: CHEBI:47863 relationship: is_conjugate_acid_of CHEBI:47861 [Term] id: CHEBI:30241 name: fluorosyl group synonym: "-FO" RELATED [IUPAC:] synonym: "OF-" RELATED [IUPAC:] synonym: "fluorosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(3)-fluoranyl" EXACT IUPAC_NAME [IUPAC:] synonym: "FO" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:47862 [Term] id: CHEBI:47864 name: hypofluorous acid synonym: "FOH" RELATED [IUPAC:] synonym: "HOF" RELATED [IUPAC:] synonym: "fluoranol" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "hypofluorous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "FHO" RELATED FORMULA [ChEBI:] synonym: "[H]OF" RELATED SMILES [ChEBI:] synonym: "InChI=1/FHO/c1-2/h2H" RELATED InChI [ChEBI:] xref: ChemIDplus:14034-79-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14034-79-8 "CAS Registry Number" xref: Gmelin:539 "Gmelin Registry Number" is_a: CHEBI:47863 relationship: is_conjugate_acid_of CHEBI:30244 [Term] id: CHEBI:33484 name: chalcogen oxoacids synonym: "chalcogen oxoacid" RELATED [ChEBI:] is_a: CHEBI:33304 is_a: CHEBI:24833 [Term] id: CHEBI:33402 name: sulfur oxoacids synonym: "oxoacids of sulfur" RELATED [ChEBI:] synonym: "sulfur oxoacid" RELATED [ChEBI:] is_a: CHEBI:26835 is_a: CHEBI:33484 [Term] id: CHEBI:26836 name: sulfuric acid synonym: "H2SO4" RELATED [IUPAC:] synonym: "[S(OH)2O2]" RELATED [MolBase:] synonym: "[SO2(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuric acid" EXACT [ChEBI:] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphuric acid" RELATED [MolBase:] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:2122 "Gmelin Registry Number" xref: MolBase:4 "MolBase" xref: NIST Chemistry WebBook:7664-93-9 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:45696 [Term] id: CHEBI:29825 name: sulfuryl group synonym: ">SO2" RELATED [IUPAC:] synonym: "dioxo-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfuryl" EXACT IUPAC_NAME [IUPAC:] synonym: "O2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:26836 [Term] id: CHEBI:48854 name: sulfurous acid alt_id: CHEBI:9344 alt_id: CHEBI:26837 synonym: "acido sulfuroso" RELATED [ChEBI:] synonym: "S(O)(OH)2" RELATED [IUPAC:] synonym: "acide sulfureux" RELATED [ChEBI:] synonym: "schweflige Saeure" RELATED [ChemIDplus:] synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphurous acid" RELATED [ChemIDplus:] synonym: "Sulfite" RELATED [KEGG COMPOUND:] synonym: "H2SO3" RELATED [IUPAC:] synonym: "[SO(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00094 "KEGG COMPOUND" xref: Gmelin:1458 "Gmelin Registry Number" xref: ChemIDplus:7782-99-2 "CAS Registry Number" xref: UM-BBD:c0348 "UM-BBD compID" relationship: is_tautomer_of CHEBI:29214 is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:17137 [Term] id: CHEBI:48855 name: sulfino group synonym: "-S(O)-OH" RELATED [IUPAC:] synonym: "HO-S(O)-" RELATED [IUPAC:] synonym: "sulfino" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48854 relationship: is_substituent_group_from CHEBI:29213 [Term] id: CHEBI:26823 name: sulfites is_a: CHEBI:48854 [Term] id: CHEBI:48857 name: sulfite salts is_a: CHEBI:26823 [Term] id: CHEBI:29208 name: dithionic acid synonym: "1,4-dihydrido-2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O6" RELATED [IUPAC:] synonym: "[(HO)(O)2SS(O)2(OH)]" RELATED [IUPAC:] synonym: "bis(hydroxidodioxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodisulfuric acid" RELATED [IUPAC:] synonym: "H2O6S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] xref: ChemIDplus:14970-71-9 "CAS Registry Number" xref: Gmelin:82514 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33486 [Term] id: CHEBI:29210 name: trithionic acid synonym: "1,5-dihydrido-2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S3O6" RELATED [IUPAC:] synonym: "Trithionsaeure" RELATED [ChEBI:] synonym: "[(HO)(O)2SSS(O)2(OH)]" RELATED [IUPAC:] synonym: "trithionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O6S3" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)SS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] xref: Gmelin:217937 "Gmelin Registry Number" xref: ChemIDplus:27621-39-2 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33483 [Term] id: CHEBI:16853 name: tetrathionic acid alt_id: CHEBI:9504 synonym: "1,6-dihydrido-2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S4O6" RELATED [IUPAC:] synonym: "Tetrathionsaeure" RELATED [ChEBI:] synonym: "[(HO)(O)2SSSS(O)2(OH)]" RELATED [IUPAC:] synonym: "tetrathionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrathionic acid" EXACT [KEGG COMPOUND:] synonym: "H2O6S4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OS(=O)(=O)SSS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] xref: ChemIDplus:13760-29-7 "CAS Registry Number" xref: Gmelin:164963 "Gmelin Registry Number" xref: UM-BBD:c0571 "UM-BBD compID" xref: KEGG COMPOUND:C02084 "KEGG COMPOUND" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33113 [Term] id: CHEBI:29253 name: dithionous acid synonym: "1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O4" RELATED [IUPAC:] synonym: "[(HO)(O)SS(O)(OH)]" RELATED [IUPAC:] synonym: "bis(hydroxidooxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:] synonym: "dithionige Saeure" RELATED [ChEBI:] synonym: "dithionous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "hypodisulfurous acid" RELATED [IUPAC:] synonym: "H2O4S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/f/h1,3H" RELATED InChI [ChEBI:] xref: Gmelin:217639 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33487 [Term] id: CHEBI:29211 name: disulfuric acid synonym: "mu-oxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O7" RELATED [IUPAC:] synonym: "Pyrosulfuric acid" RELATED [ChemIDplus:] synonym: "[(HO)S(O)2OS(O)2(OH)]" RELATED [IUPAC:] synonym: "disulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "disulphuric acid" RELATED [ChEBI:] synonym: "H2O7S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=O)OS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] xref: ChemIDplus:7783-05-3 "CAS Registry Number" is_a: CHEBI:33402 [Term] id: CHEBI:29213 name: sulfinic acid synonym: "HSHO2" RELATED [IUPAC:] synonym: "[SHO(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]S(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] xref: Gmelin:404610 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:9341 [Term] id: CHEBI:29214 name: sulfonic acid synonym: "HSHO3" RELATED [IUPAC:] synonym: "Sulfonsaeure" RELATED [ChEBI:] synonym: "[SHO2(OH)]" RELATED [IUPAC:] synonym: "acide sulfonique" RELATED [ChEBI:] synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphonic acid" RELATED [ChEBI:] synonym: "H2O3S" RELATED FORMULA [ChEBI:] synonym: "[H]S(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] xref: Gmelin:1404640 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33543 relationship: is_tautomer_of CHEBI:48854 [Term] id: CHEBI:29922 name: sulfo group synonym: "-S(O)2(OH)" RELATED [IUPAC:] synonym: "SULFO GROUP" EXACT [MSDchem:] synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfo" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3S" RELATED FORMULA [ChEBI:] xref: MSDchem:SFO "MSDchem" relationship: is_substituent_group_from CHEBI:29214 [Term] id: CHEBI:48979 name: acetoxysulfonic acid synonym: "(acetyloxy)sulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylschwefelsauere" RELATED [ChEBI:] synonym: "acetyl hydrogen sulfate" RELATED [ChEBI:] synonym: "acetylsulfuric acid" RELATED [ChEBI:] synonym: "C2H4O5S" RELATED FORMULA [ChEBI:] synonym: "CC(=O)OS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)/f/h4H" RELATED InChI [ChEBI:] xref: Beilstein:1812130 "Beilstein Registry Number" xref: Gmelin:1850058 "Gmelin Registry Number" relationship: has_functional_parent CHEBI:29214 [Term] id: CHEBI:48065 name: acetoxysulfonyl group synonym: "(acetyloxy)sulfonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3-CO-O-S(0)2-" RELATED [IUPAC:] synonym: "acetoxysulfonyl" RELATED [IUPAC:] synonym: "C2H3O4S" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:48979 [Term] id: CHEBI:29286 name: peroxysulfuric acid synonym: "(dioxidanido)hydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "Caro's acid" RELATED [ChemIDplus:] synonym: "H2SO5" RELATED [IUPAC:] synonym: "[SO2(OH)(OOH)]" RELATED [IUPAC:] synonym: "peroxomonosulphuric acid" RELATED [ChemIDplus:] synonym: "peroxymonosulfuric acid" RELATED [ChemIDplus:] synonym: "peroxysulfuric acid" EXACT [IUPAC:] synonym: "sulfuroperoxoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5S" RELATED FORMULA [ChEBI:] synonym: "[H]OOS(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/f/h2H" RELATED InChI [ChEBI:] xref: Gmelin:101039 "Gmelin Registry Number" xref: ChemIDplus:7722-86-3 "CAS Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33523 [Term] id: CHEBI:29407 name: hydroxidotrioxidosulfur(.) synonym: "HOSO3(.)" RELATED [IUPAC:] synonym: "[SO3(OH)](.)" RELATED [ChEBI:] synonym: "hydroxidotrioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO4S" RELATED FORMULA [ChEBI:] synonym: "[H]OS([O])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] xref: Gmelin:239875 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29406 [Term] id: CHEBI:33536 name: dihydroxidosulfur synonym: "H2SO2" RELATED [IUPAC:] synonym: "[S(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfanediol" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfoxylic acid" RELATED [ChEBI:] synonym: "H2O2S" RELATED FORMULA [ChEBI:] synonym: "[H]OSO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S/c1-3-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:1452 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33538 [Term] id: CHEBI:33540 name: thiosulfuric acid synonym: "sulfurothioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [ChEBI:] is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:33541 [Term] id: CHEBI:29279 name: sulfurothioic O-acid synonym: "[SO(OH)2S]" RELATED [IUPAC:] synonym: "dihydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurothioic O-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)(=S)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:239831 "Gmelin Registry Number" relationship: is_tautomer_of CHEBI:5587 is_a: CHEBI:33540 [Term] id: CHEBI:5587 name: sulfurothioic S-acid synonym: "H2S2O3" RELATED [KEGG COMPOUND:] synonym: "H2S2O3" RELATED [IUPAC:] synonym: "[SO2(OH)(SH)]" RELATED [IUPAC:] synonym: "hydroxidodioxidosulfanidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurothioic S-acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiosulfuric acid" RELATED [IUPAC:] synonym: "thiosulfuric acid" RELATED [IntEnz:] synonym: "H2O3S2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]OS(=O)(=O)S[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1,4H" RELATED InChI [ChEBI:] xref: Gmelin:184563 "Gmelin Registry Number" xref: KEGG COMPOUND:C05529 "KEGG COMPOUND" relationship: is_tautomer_of CHEBI:29279 is_a: CHEBI:33540 relationship: is_conjugate_acid_of CHEBI:33539 [Term] id: CHEBI:35926 name: thiosulfurous acid synonym: "[SO(OH)(SH)]" RELATED [IUPAC:] synonym: "hydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "thioschweflige Saeure" RELATED [ChEBI:] synonym: "thiosulfurous acid" EXACT [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OS(S)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1,3H" RELATED InChI [ChEBI:] xref: Gmelin:184467 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:35944 relationship: is_tautomer_of CHEBI:50152 [Term] id: CHEBI:29268 name: peroxydisulfuric acid synonym: "mu-peroxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2S2O8" RELATED [IUPAC:] synonym: "[(HO)S(O)2OOS(O)2(OH)]" RELATED [IUPAC:] synonym: "peroxydisulfuric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O8S2" RELATED FORMULA [ChEBI:] synonym: "OS(=O)(=O)OOS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" RELATED InChI [ChEBI:] is_a: CHEBI:33402 relationship: is_conjugate_acid_of CHEBI:29267 [Term] id: CHEBI:50152 name: sulfurothionous O,O-acid synonym: "dihydroxido(sulfanediiodo)sulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2S2" RELATED FORMULA [ChEBI:] synonym: "OS(O)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:239729 "Gmelin Registry Number" is_a: CHEBI:33402 relationship: is_tautomer_of CHEBI:35926 [Term] id: CHEBI:29827 name: sulfinothioyl group synonym: ">S=S" RELATED [IUPAC:] synonym: "sulfanylidene-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S2" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:50152 [Term] id: CHEBI:33489 name: selenium oxoacids synonym: "oxoacids of selenium" RELATED [ChEBI:] synonym: "selenium oxoacid" RELATED [ChEBI:] is_a: CHEBI:26628 is_a: CHEBI:33484 [Term] id: CHEBI:18170 name: selenic acid alt_id: CHEBI:26624 alt_id: CHEBI:9088 synonym: "H2SeO4" RELATED [IUPAC:] synonym: "[SeO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Selenic acid" EXACT [KEGG COMPOUND:] synonym: "H2O4Se" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]O[Se](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:7783-08-6 "CAS Registry Number" xref: KEGG COMPOUND:C05697 "KEGG COMPOUND" is_a: CHEBI:33489 relationship: is_conjugate_acid_of CHEBI:33490 [Term] id: CHEBI:26623 name: selenates is_a: CHEBI:18170 [Term] id: CHEBI:26642 name: selenous acid synonym: "[SeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenige Saeure" RELATED [ChEBI:] synonym: "selenious acid" RELATED [ChemIDplus:] synonym: "selenous acid" EXACT [ChEBI:] synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "O[Se](O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:25856 "Gmelin Registry Number" xref: ChemIDplus:7783-00-8 "CAS Registry Number" is_a: CHEBI:33489 relationship: is_conjugate_acid_of CHEBI:29924 [Term] id: CHEBI:26626 name: selenites def: "Salts and esters of selenous acid." [] relationship: has_functional_parent CHEBI:26642 [Term] id: CHEBI:48840 name: selenite salts def: "Salts of selenous acid." [] synonym: "Selenitsalz" RELATED [ChEBI:] synonym: "Selenitsalze" RELATED [ChEBI:] synonym: "selenite salt" RELATED [ChEBI:] is_a: CHEBI:26626 [Term] id: CHEBI:48843 name: disodium selenite synonym: "Natriumselenit" RELATED [ChemIDplus:] synonym: "disodium selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium selenite" RELATED [ChemIDplus:] synonym: "Na2O3Se" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[O-][Se]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2/f2Na.O3Se/q2m;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10102-18-8 "CAS Registry Number" xref: Gmelin:30272 "Gmelin Registry Number" is_a: CHEBI:48840 [Term] id: CHEBI:48841 name: selenite esters def: "Esters of selenous acid." [] synonym: "selenite ester" RELATED [ChEBI:] is_a: CHEBI:26626 [Term] id: CHEBI:48842 name: dimethyl selenite synonym: "dimethyl selenite" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6O3Se" RELATED FORMULA [ChEBI:] synonym: "CO[Se](=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6O3Se/c1-4-6(3)5-2/h1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1700257 "Beilstein Registry Number" xref: Gmelin:240084 "Gmelin Registry Number" is_a: CHEBI:48841 [Term] id: CHEBI:29217 name: selenonic acid synonym: "[SeHO2(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:33489 [Term] id: CHEBI:29218 name: seleninic acid synonym: "HSeHO2" RELATED [IUPAC:] synonym: "[SeHO(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "seleninic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2Se" RELATED FORMULA [ChEBI:] synonym: "[H]O[Se]([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2Se/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:33489 [Term] id: CHEBI:33519 name: tellurium oxoacids synonym: "oxoacids of tellurium" RELATED [ChEBI:] synonym: "tellurium oxoacid" RELATED [ChEBI:] is_a: CHEBI:33484 is_a: CHEBI:33305 [Term] id: CHEBI:30461 name: orthotelluric acid synonym: "H6TeO6" RELATED [IUPAC:] synonym: "Orthotellursaeure" RELATED [ChEBI:] synonym: "[Te(OH)6]" RELATED [IUPAC:] synonym: "hexahydroxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "orthotelluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "telluric(VI) acid" RELATED [ChemIDplus:] synonym: "tellurium hydroxide" RELATED [ChemIDplus:] synonym: "H6O6Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H" RELATED InChI [ChEBI:] xref: MolBase:1641 "MolBase" xref: Gmelin:240160 "Gmelin Registry Number" xref: Gmelin:240161 "Gmelin Registry Number" xref: Gmelin:2619 "Gmelin Registry Number" xref: ChemIDplus:7803-68-1 "CAS Registry Number" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:36293 [Term] id: CHEBI:30463 name: telluric acid synonym: "H2TeO4" RELATED [IUPAC:] synonym: "Tellursaeure" RELATED [ChEBI:] synonym: "[TeO2(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "telluric acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O4Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:130511 "Gmelin Registry Number" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:36287 [Term] id: CHEBI:30467 name: tellurinic acid synonym: "HTeHO2" RELATED [IUPAC:] synonym: "[TeHO(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurinic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O2Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([H])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2Te/c1-3-2/h3H,(H,1,2)/f/h1H" RELATED InChI [ChEBI:] is_a: CHEBI:33519 [Term] id: CHEBI:30466 name: telluronic acid synonym: "HTeHO3" RELATED [IUPAC:] synonym: "Telluronsaeure" RELATED [ChEBI:] synonym: "[TeHO2(OH)]" RELATED [IUPAC:] synonym: "hydridohydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "telluronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te]([H])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI:] is_a: CHEBI:33519 [Term] id: CHEBI:30465 name: tellurous acid synonym: "H2TeO3" RELATED [IUPAC:] synonym: "[TeO(OH)2]" RELATED [IUPAC:] synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurige Saeure" RELATED [ChEBI:] synonym: "tellurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3Te" RELATED FORMULA [ChEBI:] synonym: "[H]O[Te](=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:25627 "Gmelin Registry Number" is_a: CHEBI:33519 relationship: is_conjugate_acid_of CHEBI:33522 [Term] id: CHEBI:33977 name: metallic bases synonym: "metallic base" RELATED [ChEBI:] is_a: CHEBI:24651 [Term] id: CHEBI:35923 name: hydroperoxides def: "Monosubstitution products of hydrogen peroxide, HOOH." [] synonym: "hydroperoxide" RELATED [ChEBI:] is_a: CHEBI:24651 [Term] id: CHEBI:29792 name: hydroperoxy group synonym: "-OOH" RELATED [IUPAC:] synonym: "dioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroperoxy" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] relationship: is_part_of CHEBI:35923 is_a: CHEBI:33246 [Term] id: CHEBI:46736 name: trioxidane synonym: "HOOOH" RELATED [IUPAC:] synonym: "trioxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O3" RELATED FORMULA [ChEBI:] synonym: "[H]OOO[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O3/c1-3-2/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:200290 "Gmelin Registry Number" is_a: CHEBI:24651 [Term] id: CHEBI:29791 name: trioxidanyl group synonym: "-OOOH" RELATED [IUPAC:] synonym: "trioxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46736 [Term] id: CHEBI:30493 name: trioxidanediyl group synonym: "-OOO-" RELATED [IUPAC:] synonym: "trioxidanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "O3" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:46736 [Term] id: CHEBI:50081 name: oxygen halides synonym: "oxygen halide" RELATED [ChEBI:] is_a: CHEBI:25806 [Term] id: CHEBI:30198 name: dichloridooxygen synonym: "Chlorine monoxide" RELATED [ChemIDplus:] synonym: "ClOCl" RELATED [IUPAC:] synonym: "Dichlorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "[OCl2]" RELATED [IUPAC:] synonym: "dichloridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2O" RELATED FORMULA [ChEBI:] synonym: "ClOCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl2O/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:1340 "Gmelin Registry Number" xref: ChemIDplus:7791-21-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7791-21-1 "CAS Registry Number" is_a: CHEBI:50081 [Term] id: CHEBI:30494 name: oxygen difluoride synonym: "Difluorine monoxide" RELATED [NIST Chemistry WebBook:] synonym: "Fluorine monoxide" RELATED [ChemIDplus:] synonym: "OF2" RELATED [IUPAC:] synonym: "[OF2]" RELATED [IUPAC:] synonym: "difluoridooxygen" EXACT IUPAC_NAME [IUPAC:] synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F2O" RELATED FORMULA [ChEBI:] synonym: "FOF" RELATED SMILES [ChEBI:] synonym: "InChI=1/F2O/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:1054 "Gmelin Registry Number" xref: ChemIDplus:7783-41-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-41-7 "CAS Registry Number" xref: MolBase:972 "MolBase" is_a: CHEBI:50081 [Term] id: CHEBI:26835 name: sulfur molecular entities synonym: "sulfur molecular entity" RELATED [ChEBI:] is_a: CHEBI:33304 [Term] id: CHEBI:26822 name: sulfides is_a: CHEBI:26835 [Term] id: CHEBI:46718 name: sulfide salts is_a: CHEBI:26822 [Term] id: CHEBI:30704 name: molybdenum disulfide synonym: "[MoS2]" RELATED [MolBase:] synonym: "disulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum disulphide" RELATED [ChemIDplus:] synonym: "molybdenum sulfide" RELATED [NIST Chemistry WebBook:] synonym: "molybdenum(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "MoS2" RELATED FORMULA [ChEBI:] synonym: "S=[Mo]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.2S" RELATED InChI [ChEBI:] xref: ChemIDplus:1317-33-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1317-33-5 "CAS Registry Number" xref: Gmelin:1822649 "Gmelin Registry Number" xref: MolBase:510 "MolBase" is_a: CHEBI:46718 [Term] id: CHEBI:30521 name: tungsten disulfide synonym: "WS2" RELATED [ChEBI:] synonym: "[WS2]" RELATED [MolBase:] synonym: "disulfidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten disulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten disulphide" RELATED [ChemIDplus:] synonym: "tungsten(IV) sulfide" EXACT IUPAC_NAME [IUPAC:] synonym: "S2W" RELATED FORMULA [ChEBI:] synonym: "S=[W]=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/2S.W" RELATED InChI [ChEBI:] xref: ChemIDplus:12138-09-9 "CAS Registry Number" xref: Gmelin:1822635 "Gmelin Registry Number" xref: MolBase:512 "MolBase" is_a: CHEBI:46718 [Term] id: CHEBI:46717 name: sulfide minerals is_a: CHEBI:46662 is_a: CHEBI:26822 [Term] id: CHEBI:26830 name: sulfonium compounds is_a: CHEBI:26835 [Term] id: CHEBI:35282 name: sulfonium betaines def: "Neutral molecules having charge-separated forms with an sulfonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] is_a: CHEBI:35281 is_a: CHEBI:26830 [Term] id: CHEBI:16471 name: (dimethylsulfonio)acetate alt_id: CHEBI:14176 alt_id: CHEBI:23817 synonym: "(dimethylsulfonio)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfobetaine" RELATED [ChemIDplus:] synonym: "dimethylsulfonioacetate" RELATED [IntEnz:] synonym: "C4H8O2S" RELATED FORMULA [ChEBI:] synonym: "C[S+](C)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1905971 "Beilstein Registry Number" xref: ChemIDplus:4727-41-7 "CAS Registry Number" is_a: CHEBI:35282 relationship: is_conjugate_base_of CHEBI:4623 [Term] id: CHEBI:16457 name: S,S-dimethyl-beta-propiothetin alt_id: CHEBI:12752 alt_id: CHEBI:22008 alt_id: CHEBI:8926 synonym: "3-(dimethylsulfonio)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "S,S-dimethyl-beta-propiothetin" EXACT [IntEnz:] synonym: "beta-dimethylsulfoniopropionate" RELATED [ChemIDplus:] synonym: "dimethyl-beta-propiothetin" RELATED [ChemIDplus:] synonym: "DMPT" RELATED [KEGG COMPOUND:] synonym: "DMSP" RELATED [KEGG COMPOUND:] synonym: "Dimethylpropiothetin" RELATED [KEGG COMPOUND:] synonym: "S,S-Dimethyl-beta-propiothetin" EXACT [KEGG COMPOUND:] synonym: "S-Dimethylsulfonium propionic acid" RELATED [KEGG COMPOUND:] synonym: "C5H10O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:3934014 "Beilstein Registry Number" xref: ChemIDplus:7314-30-9 "CAS Registry Number" xref: KEGG COMPOUND:7314-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C04022 "KEGG COMPOUND" is_a: CHEBI:35282 [Term] id: CHEBI:17434 name: trimethylsulfonium alt_id: CHEBI:27132 alt_id: CHEBI:15265 alt_id: CHEBI:9736 synonym: "trimethylsulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "trimethylsulfonium" EXACT [IntEnz:] synonym: "Trimethylsulfonium" EXACT [KEGG COMPOUND:] synonym: "C3H9S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H9S/c1-4(2)3/h1-3H3/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1811612 "Beilstein Registry Number" xref: Gmelin:305401 "Gmelin Registry Number" xref: ChemIDplus:676-84-6 "CAS Registry Number" xref: KEGG COMPOUND:C01008 "KEGG COMPOUND" is_a: CHEBI:26830 [Term] id: CHEBI:4623 name: (carboxymethyl)(dimethyl)sulfonium synonym: "(carboxymethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Dimethylsulfonioacetate" RELATED [KEGG COMPOUND:] synonym: "C4H9O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[S+](C)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1/fC4H9O2S/h5H/q+1" RELATED InChI [ChEBI:] xref: Beilstein:1758343 "Beilstein Registry Number" xref: KEGG COMPOUND:C03392 "KEGG COMPOUND" is_a: CHEBI:26830 relationship: is_conjugate_acid_of CHEBI:16471 [Term] id: CHEBI:48154 name: sulfur oxides synonym: "Schwefeloxide" RELATED [ChEBI:] synonym: "oxides of sulfur" RELATED [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:18422 name: sulfur dioxide alt_id: CHEBI:8992 alt_id: CHEBI:45789 alt_id: CHEBI:9351 synonym: "SO2" RELATED [IUPAC:] synonym: "Schwefel(IV)-oxid" RELATED [ChEBI:] synonym: "Schwefeldioxid" RELATED [ChemIDplus:] synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfurous anhydride" RELATED [NIST Chemistry WebBook:] synonym: "sulfurous oxide" RELATED [NIST Chemistry WebBook:] synonym: "sulphur dioxide" RELATED [NIST Chemistry WebBook:] synonym: "SO2" RELATED [KEGG COMPOUND:] synonym: "[SO2]" RELATED [IUPAC:] synonym: "SULFUR DIOXIDE" EXACT [MSDchem:] synonym: "oxosulfane oxide" RELATED [MSDchem:] synonym: "Sulfur dioxide" EXACT [KEGG COMPOUND:] synonym: "O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=S=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2S/c1-3-2" RELATED InChI [ChEBI:] xref: Gmelin:1443 "Gmelin Registry Number" xref: ChemIDplus:7446-09-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7446-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C05532 "KEGG COMPOUND" xref: MSDchem:SO2 "MSDchem" xref: KEGG COMPOUND:7446-09-5 "CAS Registry Number" xref: KEGG COMPOUND:C09306 "KEGG COMPOUND" is_a: CHEBI:48154 [Term] id: CHEBI:45822 name: sulfur monoxide alt_id: CHEBI:45819 alt_id: CHEBI:29383 synonym: "SULFUR OXIDE" RELATED [MSDchem:] synonym: "SO" RELATED [IUPAC:] synonym: "Sulfur oxide" RELATED [ChemIDplus:] synonym: "[SO]" RELATED [IUPAC:] synonym: "oxidosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur monooxide" RELATED [IUPAC:] synonym: "sulfur monoxide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur monoxide" RELATED [ChEBI:] synonym: "OS" RELATED FORMULA [ChEBI:] synonym: "O=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/OS/c1-2" RELATED InChI [ChEBI:] xref: MSDchem:SX "MSDchem" xref: ChemIDplus:13827-32-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13827-32-2 "CAS Registry Number" xref: Gmelin:666 "Gmelin Registry Number" xref: Beilstein:7577656 "Beilstein Registry Number" is_a: CHEBI:48154 [Term] id: CHEBI:29384 name: sulfur trioxide synonym: "SO3" RELATED [IUPAC:] synonym: "[SO3]" RELATED [MolBase:] synonym: "sulfur trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "sulphur trioxide" RELATED [ChEBI:] synonym: "O3S" RELATED FORMULA [ChEBI:] synonym: "O=S(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O3S/c1-4(2)3" RELATED InChI [ChEBI:] xref: Gmelin:1448 "Gmelin Registry Number" xref: MolBase:44 "MolBase" xref: NIST Chemistry WebBook:7446-11-9 "CAS Registry Number" is_a: CHEBI:48154 [Term] id: CHEBI:48343 name: disulfides is_a: CHEBI:26835 [Term] id: CHEBI:48599 name: thiophenium compounds synonym: "thiophenium compound" RELATED [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:50094 name: sulfur coordination entities synonym: "sulfur coordination compounds" RELATED [ChEBI:] synonym: "sulfur coordination entity" RELATED [ChEBI:] is_a: CHEBI:26835 [Term] id: CHEBI:30496 name: sulfur hexafluoride synonym: "SF6" RELATED [IUPAC:] synonym: "[SF6]" RELATED [MolBase:] synonym: "hexafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6S/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] xref: ChemIDplus:2551-62-4 "CAS Registry Number" xref: NIST Chemistry WebBook:2551-62-4 "CAS Registry Number" xref: Gmelin:2752 "Gmelin Registry Number" xref: MolBase:971 "MolBase" is_a: CHEBI:50094 [Term] id: CHEBI:30495 name: sulfur tetrafluoride synonym: "SF4" RELATED [IUPAC:] synonym: "[SF4]" RELATED [MolBase:] synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfur(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "F4S" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4S/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: Gmelin:2072 "Gmelin Registry Number" xref: ChemIDplus:7783-60-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-60-0 "CAS Registry Number" xref: MolBase:970 "MolBase" is_a: CHEBI:50094 [Term] id: CHEBI:26628 name: selenium molecular entities synonym: "selenium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33304 [Term] id: CHEBI:26625 name: selenides is_a: CHEBI:26628 [Term] id: CHEBI:24338 name: glutathionyl selenide anion is_a: CHEBI:26625 [Term] id: CHEBI:36904 name: elemental selenium synonym: "elemental selenium" EXACT [NIST Chemistry WebBook:] xref: NIST Chemistry WebBook:7782-49-2 "CAS Registry Number" is_a: CHEBI:26628 [Term] id: CHEBI:15076 name: selenide synonym: "Se(2-)" RELATED [IUPAC:] synonym: "selanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide" EXACT IUPAC_NAME [IUPAC:] synonym: "selenide" EXACT [IntEnz:] synonym: "selenide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Se" RELATED FORMULA [ChEBI:] synonym: "[Se--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se/q-2" RELATED InChI [ChEBI:] xref: ChemIDplus:22541-48-6 "CAS Registry Number" xref: Gmelin:85522 "Gmelin Registry Number" is_a: CHEBI:36904 [Term] id: CHEBI:36905 name: diselenium synonym: "Se2" RELATED [IUPAC:] synonym: "diselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium dimer" RELATED [NIST Chemistry WebBook:] synonym: "Se2" RELATED FORMULA [ChEBI:] synonym: "[Se]=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:1190 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12185-17-0 "CAS Registry Number" is_a: CHEBI:36904 [Term] id: CHEBI:36912 name: cyclooctaselenium synonym: "Se8" RELATED [IUPAC:] synonym: "cyclooctaselenium" EXACT [ChemIDplus:] synonym: "octaselenium" RELATED [NIST Chemistry WebBook:] synonym: "octaselenocane" EXACT IUPAC_NAME [IUPAC:] synonym: "Se8" RELATED FORMULA [ChEBI:] synonym: "[Se]1[Se][Se][Se][Se][Se][Se][Se]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/Se8/c1-2-4-6-8-7-5-3-1" RELATED InChI [ChEBI:] xref: ChemIDplus:12597-33-0 "CAS Registry Number" xref: NIST Chemistry WebBook:12597-33-0 "CAS Registry Number" xref: Gmelin:3146 "Gmelin Registry Number" is_a: CHEBI:36904 is_a: CHEBI:36913 [Term] id: CHEBI:47026 name: diselenides def: "Compounds having the structure RSe2R, with R =/= H." [] synonym: "diselenide" RELATED [ChEBI:] is_a: CHEBI:26628 [Term] id: CHEBI:50093 name: selenium coordination entities synonym: "selenium coordination compounds" RELATED [ChEBI:] synonym: "selenium coordination entity" RELATED [ChEBI:] is_a: CHEBI:26628 [Term] id: CHEBI:30434 name: selenium hexafluoride synonym: "SeF6" RELATED [IUPAC:] synonym: "[SeF6]" RELATED [MolBase:] synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6Se/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] xref: Gmelin:68800 "Gmelin Registry Number" xref: ChemIDplus:7783-79-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-79-1 "CAS Registry Number" xref: MolBase:879 "MolBase" xref: Gmelin:936140 "Gmelin Registry Number" is_a: CHEBI:50093 [Term] id: CHEBI:30435 name: selenium tetrafluoride synonym: "SeF4" RELATED [IUPAC:] synonym: "[SeF4]" RELATED [MolBase:] synonym: "selenium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "selenium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoselenium" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Se" RELATED FORMULA [ChEBI:] synonym: "F[Se](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4Se/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: Gmelin:100961 "Gmelin Registry Number" xref: ChemIDplus:13465-66-2 "CAS Registry Number" xref: NIST Chemistry WebBook:13465-66-2 "CAS Registry Number" xref: MolBase:973 "MolBase" is_a: CHEBI:50093 [Term] id: CHEBI:33305 name: tellurium molecular entities synonym: "tellurium compounds" RELATED [ChEBI:] synonym: "tellurium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33304 [Term] id: CHEBI:36651 name: tellurium coordination entities synonym: "tellurium coordination compounds" RELATED [ChEBI:] synonym: "tellurium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33305 is_a: CHEBI:36562 [Term] id: CHEBI:30470 name: heptafluoridotellurate(1-) synonym: "TeF7(-)" RELATED [IUPAC:] synonym: "[TeF7](-)" RELATED [ChEBI:] synonym: "heptafluoridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "F7Te" RELATED FORMULA [ChEBI:] synonym: "F[Te-](F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F7Te/c1-8(2,3,4,5,6)7/q-1" RELATED InChI [ChEBI:] xref: Gmelin:325559 "Gmelin Registry Number" xref: Gmelin:874063 "Gmelin Registry Number" xref: MolBase:976 "MolBase" is_a: CHEBI:36651 [Term] id: CHEBI:30468 name: tellurium tetrafluoride synonym: "TeF4" RELATED [IUPAC:] synonym: "[TeF4]" RELATED [MolBase:] synonym: "tellurium tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4Te/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: Gmelin:25977 "Gmelin Registry Number" xref: MolBase:974 "MolBase" is_a: CHEBI:36651 [Term] id: CHEBI:30469 name: tellurium hexafluoride synonym: "TeF6" RELATED [IUPAC:] synonym: "[TeF6]" RELATED [MolBase:] synonym: "hexafluoridotellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Te" RELATED FORMULA [ChEBI:] synonym: "F[Te](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6Te/c1-7(2,3,4,5)6" RELATED InChI [ChEBI:] xref: Gmelin:2601 "Gmelin Registry Number" xref: ChemIDplus:7783-80-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-80-4 "CAS Registry Number" xref: MolBase:975 "MolBase" is_a: CHEBI:36651 [Term] id: CHEBI:36652 name: organotellurium compounds synonym: "organotellurium compound" RELATED [ChEBI:] is_a: CHEBI:33305 [Term] id: CHEBI:30471 name: dichloridodimethyltellurium synonym: "[TeCl2Me2]" RELATED [MolBase:] synonym: "dichloridodimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6Cl2Te" RELATED FORMULA [ChEBI:] synonym: "C[Te](C)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6Cl2Te/c1-5(2,3)4/h1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:1731818 "Beilstein Registry Number" xref: ChemIDplus:24383-90-2 "CAS Registry Number" xref: Gmelin:558530 "Gmelin Registry Number" xref: MolBase:801 "MolBase" is_a: CHEBI:36652 [Term] id: CHEBI:4613 name: dimethyl telluride synonym: "Dimethyl telluride" EXACT [KEGG COMPOUND:] synonym: "Dimethyltelluride" RELATED [NIST Chemistry WebBook:] synonym: "TeMe2" RELATED [IUPAC:] synonym: "dimethyl telluride" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyltellane" EXACT IUPAC_NAME [IUPAC:] synonym: "dimethyltellurium" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H6Te" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[Te]C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H6Te/c1-3-2/h1-2H3" RELATED InChI [ChEBI:] xref: Gmelin:1480 "Gmelin Registry Number" xref: Beilstein:1696849 "Beilstein Registry Number" xref: ChemIDplus:593-80-6 "CAS Registry Number" xref: KEGG COMPOUND:593-80-6 "CAS Registry Number" xref: NIST Chemistry WebBook:593-80-6 "CAS Registry Number" xref: KEGG COMPOUND:C02677 "KEGG COMPOUND" is_a: CHEBI:36652 [Term] id: CHEBI:36660 name: elemental tellurium is_a: CHEBI:33305 [Term] id: CHEBI:30453 name: telluride(2-) synonym: "Te(2-)" RELATED [IUPAC:] synonym: "tellanediide" EXACT IUPAC_NAME [IUPAC:] synonym: "telluride" RELATED [IUPAC:] synonym: "telluride(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Te" RELATED FORMULA [ChEBI:] synonym: "[Te--]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Te/q-2" RELATED InChI [ChEBI:] xref: Gmelin:6498 "Gmelin Registry Number" is_a: CHEBI:36660 [Term] id: CHEBI:36917 name: polonium molecular entities synonym: "polonium compounds" RELATED [ChEBI:] synonym: "polonium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33304 [Term] id: CHEBI:24471 name: halogen molecular entities synonym: "halogen compounds" RELATED [ChEBI:] synonym: "halogen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33675 [Term] id: CHEBI:22928 name: bromine molecular entities synonym: "bromine compounds" RELATED [ChEBI:] synonym: "bromine molecular entity" RELATED [ChEBI:] is_a: CHEBI:24471 [Term] id: CHEBI:22925 name: bromide salts synonym: "bromides" RELATED [ChEBI:] is_a: CHEBI:22928 is_a: CHEBI:33958 [Term] id: CHEBI:48369 name: organic bromide salts is_a: CHEBI:24868 is_a: CHEBI:22925 [Term] id: CHEBI:48367 name: hydrobromides is_a: CHEBI:48369 [Term] id: CHEBI:3724 name: citalopram hydrobromide synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile monohydrobromide" RELATED [ChemIDplus:] synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" RELATED [IUPAC:] synonym: "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Celexa" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C20H21FN2O.HBr" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][N+](C)(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H/fC20H22FN2O.Br/h23H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:5368282 "Beilstein Registry Number" xref: ChemIDplus:59729-32-7 "CAS Registry Number" xref: KEGG DRUG:D00822 "KEGG DRUG" is_a: CHEBI:48367 is_a: CHEBI:35469 [Term] id: CHEBI:4883 name: ethidium bromide synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" RELATED [ChemIDplus:] synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "Dromilac" RELATED [ChemIDplus:] synonym: "EtBr" RELATED [ChEBI:] synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:] synonym: "Homidium bromide" RELATED [KEGG COMPOUND:] synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:] synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Br-].CC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H/fC21H20N3.Br/h23H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1239-45-8 "CAS Registry Number" xref: KEGG COMPOUND:1239-45-8 "CAS Registry Number" xref: Beilstein:3642536 "Beilstein Registry Number" xref: KEGG COMPOUND:C11161 "KEGG COMPOUND" is_a: CHEBI:36335 is_a: CHEBI:48369 [Term] id: CHEBI:38005 name: 1,1'-diethyl-2,2'-cyanine bromide synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H23BrN2" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c3ccc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2.BrH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1613-31-6 "CAS Registry Number" xref: Beilstein:4116631 "Beilstein Registry Number" is_a: CHEBI:38003 is_a: CHEBI:48369 [Term] id: CHEBI:46659 name: ipratropium bromide synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "ipratropium bromide" EXACT [ChemIDplus:] synonym: "ipratropium bromide anhydrous" RELATED [ChemIDplus:] synonym: "C20H30BrNO3" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c3ccccc3)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;/fC20H30NO3.Br/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Beilstein:10404264 "Beilstein Registry Number" xref: ChemIDplus:22254-24-6 "CAS Registry Number" relationship: is_part_of CHEBI:5957 is_a: CHEBI:48369 [Term] id: CHEBI:23117 name: chlorine molecular entities is_a: CHEBI:24471 [Term] id: CHEBI:27899 name: cisplatin alt_id: CHEBI:23314 alt_id: CHEBI:3722 def: "A platinum-containing anticancer drug that interacts with, and forms cross-links between, DNA and proteins. It is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary." [] synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-DDP" RELATED [ChemIDplus:] synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase:] synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus:] synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus:] synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank:] synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank:] synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank:] synonym: "Peyrone's chloride" RELATED [ChemIDplus:] synonym: "Peyrone's salt" RELATED [ChEBI:] synonym: "Platamine" RELATED [DrugBank:] synonym: "Platinex" RELATED BRAND_NAME [DrugBank:] synonym: "Platinol" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Randa" RELATED BRAND_NAME [DrugBank:] synonym: "cisplatin" RELATED INN [ChemIDplus:] synonym: "cisplatine" RELATED INN [ChemIDplus:] synonym: "cisplatino" RELATED INN [ChemIDplus:] synonym: "cisplatinum" RELATED INN [ChemIDplus:] synonym: "Cisplatin" EXACT [KEGG COMPOUND:] synonym: "H6Cl2N2Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:15663-27-1 "CAS Registry Number" xref: MolBase:25 "MolBase" xref: Gmelin:2519 "Gmelin Registry Number" xref: KEGG DRUG:D00275 "KEGG DRUG" xref: DrugBank:DB00515 "DrugBank" xref: Patent:DE2318020 "Patent" xref: Patent:DE2329485 "Patent" xref: KEGG COMPOUND:15663-27-1 "CAS Registry Number" xref: KEGG COMPOUND:C06911 "KEGG COMPOUND" is_a: CHEBI:33862 is_a: CHEBI:35610 is_a: CHEBI:23117 is_a: CHEBI:25435 [Term] id: CHEBI:17883 name: hydrogen chloride alt_id: CHEBI:24635 alt_id: CHEBI:13364 alt_id: CHEBI:5590 synonym: "Chlorwasserstoff" RELATED [ChEBI:] synonym: "Hydrogenchlorid" RELATED [ChEBI:] synonym: "Wasserstoffchlorid" RELATED [ChEBI:] synonym: "[HCl]" RELATED [IUPAC:] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC:] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorure d'hydrogene" RELATED [ChEBI:] synonym: "cloruro de hidrogeno" RELATED [ChEBI:] synonym: "hydrochloric acid" RELATED [ChemIDplus:] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "HCl" RELATED [IntEnz:] synonym: "HCl" RELATED [KEGG COMPOUND:] synonym: "ClH" RELATED FORMULA [ChEBI:] synonym: "HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH/h1H" RELATED InChI [ChEBI:] xref: Gmelin:322 "Gmelin Registry Number" xref: ChemIDplus:7647-01-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7647-01-0 "CAS Registry Number" xref: KEGG COMPOUND:C01327 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:17996 is_a: CHEBI:37140 is_a: CHEBI:37176 relationship: is_conjugate_base_of CHEBI:50315 is_a: CHEBI:23117 [Term] id: CHEBI:47853 name: chloro group alt_id: CHEBI:30036 alt_id: CHEBI:47328 synonym: "-Cl" RELATED [IUPAC:] synonym: "chloro" EXACT IUPAC_NAME [IUPAC:] synonym: "CHLORO GROUP" EXACT [MSDchem:] synonym: "Cl" RELATED FORMULA [ChEBI:] xref: MSDchem:CLO "MSDchem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:17883 [Term] id: CHEBI:23114 name: chloride salts synonym: "chlorides" RELATED [ChEBI:] is_a: CHEBI:33958 is_a: CHEBI:23117 [Term] id: CHEBI:36094 name: organic chloride salts synonym: "organic chloride salt" RELATED [ChEBI:] is_a: CHEBI:23114 is_a: CHEBI:24868 [Term] id: CHEBI:36807 name: hydrochlorides def: "Salts formally resulting from the reaction of hydrochloric acid with an organic base." [] synonym: "Hydrochlorid" RELATED [ChEBI:] synonym: "hydrochloride" RELATED [ChEBI:] synonym: "hydrochloride salts" RELATED [ChEBI:] is_a: CHEBI:36094 [Term] id: CHEBI:36808 name: duloxetine hydrochloride synonym: "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CCC(Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] is_a: CHEBI:36807 [Term] id: CHEBI:36806 name: (R)-duloxetine hydrochloride synonym: "(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CC[C@@H](Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m1./s1/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:9958563 "Beilstein Registry Number" is_a: CHEBI:36808 [Term] id: CHEBI:31526 name: (S)-duloxetine hydrochloride synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" RELATED [IUPAC:] synonym: "(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cymbalta" RELATED [ChemIDplus:] synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:] synonym: "C18H19NOS.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C18H20ClNOS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CC[C@H](Oc1cccc2ccccc12)c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1/fC18H20NOS.Cl/h19H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:136434-34-9 "CAS Registry Number" xref: Beilstein:8168890 "Beilstein Registry Number" xref: KEGG DRUG:D01179 "KEGG DRUG" is_a: CHEBI:35469 is_a: CHEBI:36808 [Term] id: CHEBI:31519 name: dothiepin hydrochloride synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Prothiaden" RELATED [ChemIDplus:] synonym: "dosulepin chloride" RELATED [ChemIDplus:] synonym: "dosulepin hydrochloride" RELATED [ChemIDplus:] synonym: "dothiepin hydrochloride" EXACT [ChemIDplus:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "C19H22NS.Cl" RELATED FORMULA [KEGG DRUG:] synonym: "[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:4339832 "Beilstein Registry Number" xref: ChemIDplus:897-15-4 "CAS Registry Number" xref: KEGG DRUG:D01546 "KEGG DRUG" is_a: CHEBI:36809 is_a: CHEBI:36807 [Term] id: CHEBI:36804 name: cis-dothiepin hydrochloride synonym: "(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:25627-39-8 "CAS Registry Number" xref: Beilstein:5892556 "Beilstein Registry Number" is_a: CHEBI:31519 [Term] id: CHEBI:36805 name: trans-dothiepin hydrochloride synonym: "(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride" RELATED [ChemIDplus:] synonym: "trans-prothiadene hydrochloride" RELATED [ChemIDplus:] synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;/fC19H22NS.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:25627-36-5 "CAS Registry Number" xref: Beilstein:3637519 "Beilstein Registry Number" is_a: CHEBI:31519 [Term] id: CHEBI:39440 name: BRACO-19 synonym: "N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) trihydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "BRACO19" RELATED [ChEBI:] synonym: "C35H46Cl3N7O2" RELATED FORMULA [ChEBI:] synonym: "Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H/f/h36-38H;;;" RELATED InChI [ChEBI:] xref: Beilstein:10514111 "Beilstein Registry Number" is_a: CHEBI:36807 [Term] id: CHEBI:2380 name: acebutolol hydrochloride synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" RELATED [ChemIDplus:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride" RELATED [ChemIDplus:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" RELATED [ChemIDplus:] synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Neptal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Prent" RELATED BRAND_NAME [ChemIDplus:] synonym: "Sectral" RELATED BRAND_NAME [ChemIDplus:] synonym: "C18H28N2O4.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H/f/h20H;" RELATED InChI [ChEBI:] xref: Gmelin:2181029 "Gmelin Registry Number" xref: ChemIDplus:34381-68-5 "CAS Registry Number" xref: KEGG COMPOUND:34381-68-5 "CAS Registry Number" xref: Beilstein:6080568 "Beilstein Registry Number" xref: KEGG COMPOUND:C07677 "KEGG COMPOUND" xref: KEGG DRUG:D00597 "KEGG DRUG" is_a: CHEBI:36807 [Term] id: CHEBI:2379 name: acebutolol synonym: "(+-)-acebutolol" RELATED [ChemIDplus:] synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide" RELATED [ChemIDplus:] synonym: "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone" RELATED [ChemIDplus:] synonym: "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide" RELATED [NIST Chemistry WebBook:] synonym: "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide" RELATED [NIST Chemistry WebBook:] synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acebutolol" EXACT [KEGG COMPOUND:] synonym: "acebutolol" RELATED INN [ChemIDplus:] synonym: "acebutololum" RELATED INN [ChEBI:] synonym: "C18H28N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/f/h20H" RELATED InChI [ChEBI:] xref: ChemIDplus:2162244 "Beilstein Registry Number" xref: Gmelin:2179873 "Gmelin Registry Number" xref: ChemIDplus:37517-30-9 "CAS Registry Number" xref: KEGG COMPOUND:37517-30-9 "CAS Registry Number" xref: NIST Chemistry WebBook:37517-30-9 "CAS Registry Number" xref: KEGG COMPOUND:C06803 "KEGG COMPOUND" xref: KEGG DRUG:D02338 "KEGG DRUG" xref: Patent:US3857952 "Patent" xref: Patent:ZA6808345 "Patent" relationship: is_part_of CHEBI:2380 is_a: CHEBI:35530 [Term] id: CHEBI:2619 name: amantadine hydrochloride synonym: "1-Adamantanamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Adamantylamine hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantane hydrochloride" RELATED [ChemIDplus:] synonym: "1-Aminoadamantene hydrochlorid" RELATED [ChemIDplus:] synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride" RELATED [IUPAC:] synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C10H18ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H/fC10H18N.Cl/h11H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:4198854 "Beilstein Registry Number" xref: ChemIDplus:665-66-7 "CAS Registry Number" xref: KEGG COMPOUND:665-66-7 "CAS Registry Number" xref: Gmelin:838463 "Gmelin Registry Number" xref: KEGG COMPOUND:C07939 "KEGG COMPOUND" is_a: CHEBI:36807 [Term] id: CHEBI:3612 name: chlordiazepoxide hydrochloride synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "A-Poxide" RELATED BRAND_NAME [ChemIDplus:] synonym: "Ansiacal" RELATED BRAND_NAME [ChemIDplus:] synonym: "Balance" RELATED BRAND_NAME [DrugBank:] synonym: "Benzodiapin" RELATED BRAND_NAME [ChemIDplus:] synonym: "Cebrum" RELATED BRAND_NAME [ChemIDplus:] synonym: "Elenium" RELATED BRAND_NAME [DrugBank:] synonym: "Equibral" RELATED BRAND_NAME [ChemIDplus:] synonym: "Labican" RELATED BRAND_NAME [ChemIDplus:] synonym: "Lentotran" RELATED BRAND_NAME [ChemIDplus:] synonym: "Librium" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Psichial" RELATED BRAND_NAME [ChemIDplus:] synonym: "Reliberan" RELATED BRAND_NAME [ChemIDplus:] synonym: "Seren Vita" RELATED BRAND_NAME [ChemIDplus:] synonym: "Viansin" RELATED BRAND_NAME [ChemIDplus:] synonym: "chlordiazepoxide monohydrochloride" RELATED [ChemIDplus:] synonym: "C16H14ClN3O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C16H15Cl2N3O" RELATED FORMULA [ChEBI:] synonym: "Cl.CNC1=Nc2ccc(Cl)cc2C(c3ccccc3)=N(=O)C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H/f/h18H;" RELATED InChI [ChEBI:] xref: Beilstein:3639552 "Beilstein Registry Number" xref: ChemIDplus:438-41-5 "CAS Registry Number" xref: KEGG DRUG:D00693 "KEGG DRUG" xref: DrugBank:DB00475 "DrugBank" is_a: CHEBI:36807 is_a: CHEBI:35474 [Term] id: CHEBI:5882 name: imipramine hydrochloride synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Antideprin hydrochloride" RELATED [ChemIDplus:] synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Tofranil" RELATED BRAND_NAME [ChemIDplus:] synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[H][N+](C)(C)CCCC1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,20H,7,12-15H2,1-2H3;1H/fC20H26N.Cl/h21H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:113-52-0 "CAS Registry Number" xref: KEGG COMPOUND:113-52-0 "CAS Registry Number" xref: Gmelin:1590712 "Gmelin Registry Number" xref: Beilstein:3576963 "Beilstein Registry Number" xref: KEGG COMPOUND:C07982 "KEGG COMPOUND" xref: KEGG DRUG:D00815 "KEGG DRUG" is_a: CHEBI:36809 is_a: CHEBI:36807 [Term] id: CHEBI:48556 name: medetomidine hydrochloride synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Domitor" RELATED BRAND_NAME [ChEBI:] synonym: "MPV 785" RELATED [ChemIDplus:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.CC(c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/f/h14H;" RELATED InChI [ChEBI:] xref: Beilstein:4890476 "Beilstein Registry Number" xref: ChemIDplus:86347-15-1 "CAS Registry Number" xref: KEGG DRUG:D04883 "KEGG DRUG" is_a: CHEBI:36807 [Term] id: CHEBI:31472 name: dexmedetomidine hydrochloride synonym: "4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" RELATED [ChemIDplus:] synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Precedex" RELATED BRAND_NAME [KEGG DRUG:] synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@H](c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1/f/h14H;" RELATED InChI [ChEBI:] xref: ChemIDplus:145108-58-3 "CAS Registry Number" xref: Beilstein:8937629 "Beilstein Registry Number" xref: KEGG DRUG:D01205 "KEGG DRUG" is_a: CHEBI:35717 is_a: CHEBI:48556 relationship: is_enantiomer_of CHEBI:48557 [Term] id: CHEBI:48557 name: levomedetomidine hydrochloride synonym: "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16N2.HCl" RELATED FORMULA [ChEBI:] synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:] synonym: "Cl.C[C@@H](c1c[nH]cn1)c2cccc(C)c2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1/f/h14H;" RELATED InChI [ChEBI:] xref: Beilstein:8441403 "Beilstein Registry Number" is_a: CHEBI:48556 relationship: is_enantiomer_of CHEBI:31472 [Term] id: CHEBI:48566 name: thioridazine hydrochloride alt_id: CHEBI:9567 alt_id: CHEBI:48564 synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" RELATED [ChemIDplus:] synonym: "Aldazine" RELATED BRAND_NAME [DrugBank:] synonym: "Mallorol" RELATED [DrugBank:] synonym: "Meleril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:] synonym: "Mellaril Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:] synonym: "Melleretten" RELATED BRAND_NAME [DrugBank:] synonym: "Melleril" RELATED BRAND_NAME [DrugBank:] synonym: "Orsanil" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazin" RELATED BRAND_NAME [DrugBank:] synonym: "Ridazine" RELATED BRAND_NAME [DrugBank:] synonym: "Sonapax Hydrochloride" RELATED BRAND_NAME [DrugBank:] synonym: "Thioridazine Hcl" RELATED [DrugBank:] synonym: "Thioridazine chloride" RELATED [ChemIDplus:] synonym: "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C21H26N2S2.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H" RELATED InChI [ChEBI:] xref: ChemIDplus:130-61-0 "CAS Registry Number" xref: Beilstein:4170703 "Beilstein Registry Number" xref: KEGG DRUG:D00798 "KEGG DRUG" is_a: CHEBI:36807 is_a: CHEBI:35476 [Term] id: CHEBI:9399 name: tamsulosin hydrochloride synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED [ChemIDplus:] synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" RELATED BRAND_NAME [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" RELATED [ChemIDplus:] synonym: "Flomax" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Harnal" RELATED BRAND_NAME [KEGG DRUG:] synonym: "LY253351" RELATED [ChemIDplus:] synonym: "Omnic" RELATED BRAND_NAME [ChemIDplus:] synonym: "Pradif" RELATED BRAND_NAME [ChemIDplus:] synonym: "YM 617" RELATED [ChemIDplus:] synonym: "C20H28N2O5S.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1/f/h21H2;" RELATED InChI [ChEBI:] xref: ChemIDplus:106463-17-6 "CAS Registry Number" xref: Beilstein:6897600 "Beilstein Registry Number" xref: KEGG DRUG:D01024 "KEGG DRUG" xref: Patent:WO2007031823 "Patent" is_a: CHEBI:36807 [Term] id: CHEBI:9398 name: tamsulosin synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" RELATED [ChemIDplus:] synonym: "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:] synonym: "5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide" RELATED [IUPHAR:] synonym: "Tamsulosin" EXACT [KEGG COMPOUND:] synonym: "tamsulosin" RELATED INN [ChemIDplus:] synonym: "tamsulosina" RELATED INN [ChemIDplus:] synonym: "tamsulosine" RELATED INN [ChemIDplus:] synonym: "tamsulosinum" RELATED INN [ChemIDplus:] synonym: "C20H28N2O5S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOc1ccccc1OCCN[C@H](C)Cc2ccc(OC)c(c2)S(N)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/f/h21H2" RELATED InChI [ChEBI:] xref: ChemIDplus:106133-20-4 "CAS Registry Number" xref: KEGG COMPOUND:106133-20-4 "CAS Registry Number" xref: Beilstein:6896059 "Beilstein Registry Number" xref: KEGG COMPOUND:C07124 "KEGG COMPOUND" xref: Patent:EP34432 "Patent" xref: Patent:US4703063 "Patent" relationship: is_part_of CHEBI:9399 is_a: CHEBI:37890 [Term] id: CHEBI:8714 name: quinapril hydrochloride synonym: "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Accupril" RELATED BRAND_NAME [DrugBank:] synonym: "Accuprin" RELATED BRAND_NAME [DrugBank:] synonym: "Accupro" RELATED BRAND_NAME [DrugBank:] synonym: "Acequin" RELATED BRAND_NAME [DrugBank:] synonym: "Acuitel" RELATED BRAND_NAME [DrugBank:] synonym: "Korec" RELATED BRAND_NAME [DrugBank:] synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:] synonym: "Quinazil" RELATED BRAND_NAME [DrugBank:] synonym: "C25H30N2O5.HCl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C25H31ClN2O5" RELATED FORMULA [ChEBI:] synonym: "Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1/f/h29H;" RELATED InChI [ChEBI:] xref: Beilstein:5699760 "Beilstein Registry Number" xref: KEGG COMPOUND:82586-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C07340 "KEGG COMPOUND" xref: KEGG DRUG:D00459 "KEGG DRUG" is_a: CHEBI:36807 [Term] id: CHEBI:50003 name: amineptine hydrochloride synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride" RELATED [IUPAC:] synonym: "N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Maneon" RELATED BRAND_NAME [DrugBank:] synonym: "Survector" RELATED BRAND_NAME [DrugBank:] synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H/fC22H28NO2.Cl/h23-24H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:30272-08-3 "CAS Registry Number" xref: Beilstein:5682493 "Beilstein Registry Number" is_a: CHEBI:36807 [Term] id: CHEBI:6439 name: levobunolol hydrochloride synonym: "(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Betagan" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Levobunolol hydrochloride" EXACT [KEGG COMPOUND:] synonym: "C17H25NO3.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C17H26ClNO3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C[C@H](O)COc1cccc2C(=O)CCCc12)C(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1/fC17H26NO3.Cl/h18H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:27912-14-7 "CAS Registry Number" xref: KEGG COMPOUND:C08228 "KEGG COMPOUND" xref: KEGG DRUG:D01025 "KEGG DRUG" is_a: CHEBI:36807 [Term] id: CHEBI:50140 name: methadone hydrochloride synonym: "(+-)-methadone hydrochloride" RELATED [DrugBank:] synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Adolan" RELATED BRAND_NAME [DrugBank:] synonym: "Algolysin" RELATED [ChemIDplus:] synonym: "DL-Methadone hydrochloride" RELATED [DrugBank:] synonym: "Dolophine hydrochloride" RELATED BRAND_NAME [KEGG DRUG:] synonym: "Heptadon" RELATED BRAND_NAME [DrugBank:] synonym: "Phenadone hydrochloride" RELATED [DrugBank:] synonym: "Physeptone" RELATED BRAND_NAME [DrugBank:] synonym: "C21H27NO.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H28ClNO" RELATED FORMULA [ChEBI:] synonym: "Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H" RELATED InChI [ChEBI:] xref: ChemIDplus:1095-90-5 "CAS Registry Number" xref: KEGG DRUG:1095-90-5 "CAS Registry Number" xref: Beilstein:3919789 "Beilstein Registry Number" xref: KEGG DRUG:D02102 "KEGG DRUG" is_a: CHEBI:36807 [Term] id: CHEBI:5819 name: hydroxyzine hydrochloride synonym: "Atarax" RELATED BRAND_NAME [ChemIDplus:] synonym: "Hydroxyzine HCl" RELATED [ChemIDplus:] synonym: "Hydroxyzine dihydrochloride" RELATED [ChemIDplus:] synonym: "C21H27ClN2O2.2HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C21H29Cl3N2O2" RELATED FORMULA [ChEBI:] synonym: "[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H/fC21H27ClN2O2.2Cl.2H/h;2*1h;;/q;2*-1;2*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:2192-20-3 "CAS Registry Number" xref: Beilstein:3797994 "Beilstein Registry Number" xref: KEGG DRUG:D00672 "KEGG DRUG" xref: DrugBank:DB00557 "DrugBank" is_a: CHEBI:36807 [Term] id: CHEBI:50224 name: dexrazoxane hydrochloride synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cardioxane" RELATED BRAND_NAME [DrugBank:] synonym: "Totect" RELATED BRAND_NAME [ChemIDplus:] synonym: "Zinecard" RELATED BRAND_NAME [DrugBank:] synonym: "C11H17ClN4O4" RELATED FORMULA [ChEBI:] synonym: "[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1/fC11H16N4O4.Cl.H/h12-13H;1h;/q;-1;+1" RELATED InChI [ChEBI:] xref: Beilstein:11305963 "Beilstein Registry Number" xref: ChemIDplus:149003-01-0 "CAS Registry Number" xref: DrugBank:DB00380 "DrugBank" is_a: CHEBI:35610 is_a: CHEBI:35554 is_a: CHEBI:38161 is_a: CHEBI:35705 is_a: CHEBI:36807 [Term] id: CHEBI:28786 name: paraquat dichloride alt_id: CHEBI:6861 alt_id: CHEBI:25856 synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus:] synonym: "Methyl viologen dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus:] synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI:] synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [KEGG COMPOUND:] synonym: "Methyl viologen" RELATED [KEGG COMPOUND:] synonym: "Paraquat dichloride" EXACT [KEGG COMPOUND:] synonym: "C12H14N2.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].C[n+]1ccc(cc1)-c2cc[n+](C)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/fC12H14N2.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:1910-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C00225 "KEGG COMPOUND" is_a: CHEBI:24527 is_a: CHEBI:36094 is_a: CHEBI:26088 [Term] id: CHEBI:34905 name: paraquat synonym: "1,1'-Dimethyl-4,4'-bipyridinium" RELATED [KEGG COMPOUND:] synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" RELATED [ChemIDplus:] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N'-dimethyl-4,4'-bipyridinium" RELATED [ChemIDplus:] synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" RELATED [ChemIDplus:] synonym: "Paraquat" EXACT [KEGG COMPOUND:] synonym: "dimethyl viologen" RELATED [ChemIDplus:] synonym: "methyl viologen ion(2+)" RELATED [ChemIDplus:] synonym: "paraquat dication" RELATED [ChemIDplus:] synonym: "paraquat ion" RELATED [ChemIDplus:] synonym: "C12H14N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[n+]1ccc(cc1)-c2cc[n+](C)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" RELATED InChI [ChEBI:] xref: Beilstein:3590305 "Beilstein Registry Number" xref: ChemIDplus:4685-14-7 "CAS Registry Number" xref: KEGG COMPOUND:4685-14-7 "CAS Registry Number" xref: NIST Chemistry WebBook:4685-14-7 "CAS Registry Number" xref: Gmelin:51125 "Gmelin Registry Number" xref: KEGG COMPOUND:C14701 "KEGG COMPOUND" is_a: CHEBI:24527 relationship: is_part_of CHEBI:28786 relationship: has_parent_hydride CHEBI:30985 [Term] id: CHEBI:6872 name: methylene blue synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Basic blue 9" RELATED [ChemIDplus:] synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus:] synonym: "Methylene blue" EXACT [KEGG COMPOUND:] synonym: "Methylthioninium chloride" RELATED [ChemIDplus:] synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1/fC16H18N3S.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:61-73-4 "CAS Registry Number" xref: KEGG COMPOUND:61-73-4 "CAS Registry Number" xref: KEGG COMPOUND:C00220 "KEGG COMPOUND" is_a: CHEBI:36094 is_a: CHEBI:38623 is_a: CHEBI:47867 is_a: CHEBI:37958 [Term] id: CHEBI:9505 name: nitro blue tetrazolium dichloride synonym: "2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" RELATED [IUPAC:] synonym: "3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride" RELATED [ChemIDplus:] synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" RELATED [ChemIDplus:] synonym: "p-nitro blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "NBT" RELATED [ChemIDplus:] synonym: "Nitro Blue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "Nitro blue tetrazolium" RELATED [KEGG COMPOUND:] synonym: "Nitroblue tetrazolium chloride" RELATED [ChemIDplus:] synonym: "C40H30Cl2N10O6" RELATED FORMULA [ChEBI:] synonym: "C40H30N10O6.2Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].COc1cc(ccc1-[n+]2nc(nn2-c3ccc(cc3)N(=O)=O)-c4ccccc4)-c5ccc(c(OC)c5)-[n+]6nc(nn6-c7ccc(cc7)N(=O)=O)-c8ccccc8" RELATED SMILES [ChEBI:] synonym: "InChI=1/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2/fC40H30N10O6.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:298-83-9 "CAS Registry Number" xref: KEGG COMPOUND:298-83-9 "CAS Registry Number" xref: Beilstein:4115923 "Beilstein Registry Number" xref: KEGG COMPOUND:C13503 "KEGG COMPOUND" is_a: CHEBI:36094 [Term] id: CHEBI:35852 name: transplatin synonym: "(SP-4-1)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-1)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-DDP" RELATED [ChemIDplus:] synonym: "trans-Diamminedichloroplatinum" RELATED [ChemIDplus:] synonym: "trans-Dichlorodiammine platinum" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) ammonium chloride" RELATED [ChemIDplus:] synonym: "trans-Platinum(II) diamminedichloride" RELATED [ChemIDplus:] synonym: "trans-Platinumdiammine dichloride" RELATED [ChemIDplus:] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChemIDplus:] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:14913-33-8 "CAS Registry Number" xref: Gmelin:2520 "Gmelin Registry Number" is_a: CHEBI:23117 is_a: CHEBI:33862 [Term] id: CHEBI:24062 name: fluorine molecular entities synonym: "fluorine compounds" RELATED [ChEBI:] synonym: "fluorine molecular entity" RELATED [ChEBI:] is_a: CHEBI:24471 [Term] id: CHEBI:24060 name: fluoride salts synonym: "fluorides" RELATED [ChEBI:] is_a: CHEBI:33958 is_a: CHEBI:24062 [Term] id: CHEBI:28741 name: sodium fluoride alt_id: CHEBI:26713 alt_id: CHEBI:9178 synonym: "NaF" RELATED [IUPAC:] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Sodium fluoride" EXACT [KEGG COMPOUND:] synonym: "FNa" RELATED FORMULA [ChEBI:] synonym: "Na.F" RELATED FORMULA [KEGG COMPOUND:] synonym: "[F-].[Na+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH.Na/h1H;/q;+1/p-1/fF.Na/h1h;/q-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7681-49-4 "CAS Registry Number" xref: KEGG COMPOUND:7681-49-4 "CAS Registry Number" xref: KEGG COMPOUND:C08142 "KEGG COMPOUND" is_a: CHEBI:24060 is_a: CHEBI:25435 [Term] id: CHEBI:32129 name: diamminesilver(1+) fluoride synonym: "Silver diammine fluoride" RELATED [KEGG COMPOUND:] synonym: "[Ag(NH3)2]F" RELATED [IUPAC:] synonym: "diammine silver fluoride" RELATED [ChemIDplus:] synonym: "diamminefluorosilver" RELATED [ChemIDplus:] synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag.F.2H3N" RELATED FORMULA [KEGG COMPOUND:] synonym: "AgFH6N2" RELATED FORMULA [ChEBI:] synonym: "[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:34445-07-3 "CAS Registry Number" xref: KEGG COMPOUND:C12951 "KEGG COMPOUND" is_a: CHEBI:24060 [Term] id: CHEBI:33049 name: diamminesilver(1+) synonym: "[Ag(NH3)2](+)" RELATED [MolBase:] synonym: "diamminesilver(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminesilver(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgH6N2" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ag+][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.2H3N/h;2*1H3/q+1;;" RELATED InChI [ChEBI:] xref: MolBase:111 "MolBase" xref: Gmelin:81831 "Gmelin Registry Number" is_a: CHEBI:33967 relationship: is_part_of CHEBI:32129 [Term] id: CHEBI:30340 name: silver monofluoride synonym: "AgF" RELATED [IUPAC:] synonym: "argentous fluoride" RELATED [NIST Chemistry WebBook:] synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF" RELATED FORMULA [ChEBI:] synonym: "[F-].[Ag+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.FH/h;1H/q+1;/p-1/fAg.F/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Gmelin:122625 "Gmelin Registry Number" xref: ChemIDplus:7775-41-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7775-41-9 "CAS Registry Number" is_a: CHEBI:33968 is_a: CHEBI:24060 [Term] id: CHEBI:39463 name: fluorine insecticide is_a: CHEBI:24852 is_a: CHEBI:24062 [Term] id: CHEBI:49133 name: fluorine-18 molecular entities is_a: CHEBI:24062 [Term] id: CHEBI:49127 name: fluorine-18 radiopharmaceutical is_a: CHEBI:35232 is_a: CHEBI:49133 [Term] id: CHEBI:24860 name: iodine molecular entities synonym: "iodine compounds" RELATED [ChEBI:] synonym: "iodine molecular entity" RELATED [ChEBI:] is_a: CHEBI:24471 [Term] id: CHEBI:24858 name: iodide salts synonym: "iodides" RELATED [ChEBI:] is_a: CHEBI:33958 is_a: CHEBI:24860 [Term] id: CHEBI:37138 name: astatine molecular entities synonym: "astatine compounds" RELATED [ChEBI:] synonym: "astatine molecular entity" RELATED [ChEBI:] is_a: CHEBI:24471 [Term] id: CHEBI:37139 name: elemental astatine is_a: CHEBI:37138 [Term] id: CHEBI:30414 name: diastatine synonym: "At2" RELATED [IUPAC:] synonym: "diastatine" EXACT IUPAC_NAME [IUPAC:] synonym: "At2" RELATED FORMULA [ChEBI:] synonym: "[At][At]" RELATED SMILES [ChEBI:] synonym: "InChI=1/At2/c1-2" RELATED InChI [ChEBI:] xref: Gmelin:122702 "Gmelin Registry Number" xref: NIST Chemistry WebBook:31665-25-5 "CAS Registry Number" is_a: CHEBI:37139 [Term] id: CHEBI:30416 name: astatine(.) synonym: "At(.)" RELATED [IUPAC:] synonym: "astatine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "monoastatine" EXACT IUPAC_NAME [IUPAC:] synonym: "At" RELATED FORMULA [ChEBI:] synonym: "[At]" RELATED SMILES [ChEBI:] synonym: "InChI=1/At" RELATED InChI [ChEBI:] xref: Gmelin:40440 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number" is_a: CHEBI:37139 [Term] id: CHEBI:30418 name: hydrogen astatide synonym: "HAt" RELATED [IUPAC:] synonym: "[HAt]" RELATED [IUPAC:] synonym: "astatane" EXACT IUPAC_NAME [IUPAC:] synonym: "astatidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen astatide" EXACT IUPAC_NAME [IUPAC:] synonym: "AtH" RELATED FORMULA [ChEBI:] synonym: "[At][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/AtH/h1H" RELATED InChI [ChEBI:] xref: Gmelin:532398 "Gmelin Registry Number" is_a: CHEBI:37138 relationship: is_conjugate_acid_of CHEBI:30417 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:37578 name: halides is_a: CHEBI:24471 is_a: CHEBI:37577 [Term] id: CHEBI:33958 name: halide salts synonym: "halide salt" RELATED [ChEBI:] synonym: "halides" RELATED [ChEBI:] is_a: CHEBI:24866 is_a: CHEBI:37578 [Term] id: CHEBI:46714 name: halide minerals is_a: CHEBI:46662 is_a: CHEBI:33958 [Term] id: CHEBI:37579 name: acyl halides is_a: CHEBI:37578 [Term] id: CHEBI:36687 name: acyl chlorides is_a: CHEBI:37579 [Term] id: CHEBI:38110 name: acyl fluorides is_a: CHEBI:37579 [Term] id: CHEBI:37765 name: halohalides is_a: CHEBI:24471 [Term] id: CHEBI:30121 name: fluoridochlorine synonym: "Chlorine fluoride" RELATED [ChemIDplus:] synonym: "Chlorine monofluoride" RELATED [NIST Chemistry WebBook:] synonym: "ClF" RELATED [IUPAC:] synonym: "chlorine monofluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "FCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF/c1-2" RELATED InChI [ChEBI:] xref: ChemIDplus:7790-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-89-8 "CAS Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:30122 name: fluoridochlorine(1+) synonym: "ClF+" RELATED [NIST Chemistry WebBook:] synonym: "ClF(+)" RELATED [IUPAC:] synonym: "fluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF" RELATED FORMULA [ChEBI:] synonym: "F[Cl+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF/c1-2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:37765 [Term] id: CHEBI:30124 name: difluoridochlorate(1-) synonym: "FClF-" RELATED [NIST Chemistry WebBook:] synonym: "[ClF2](-)" RELATED [ChEBI:] synonym: "difluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF2" RELATED FORMULA [ChEBI:] synonym: "F[Cl-]F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF2/c2-1-3/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:16892-05-0 "CAS Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:30123 name: trifluoridochlorine synonym: "ClF3" RELATED [ChEBI:] synonym: "[ClF3]" RELATED [ChEBI:] synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridochlorine" EXACT [IUPAC:] synonym: "ClF3" RELATED FORMULA [ChEBI:] synonym: "FCl(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF3/c2-1(3)4" RELATED InChI [ChEBI:] xref: Gmelin:1439 "Gmelin Registry Number" xref: ChemIDplus:7790-91-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-91-2 "CAS Registry Number" is_a: CHEBI:37765 [Term] id: CHEBI:36562 name: main group coordination entities synonym: "main group coordination compounds" RELATED [ChEBI:] synonym: "main group coordination entity" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33579 [Term] id: CHEBI:33497 name: transition element molecular entities def: "A transition element molecular entity is a molecular entity containing one or more atoms of a transition element." [] synonym: "transition element molecular entity" RELATED [ChEBI:] synonym: "transition metal molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:27081 name: transition elements def: "A transition element is an element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] synonym: "Uebergangselement" RELATED [ChEBI:] synonym: "Uebergangsmetalle" RELATED [ChEBI:] synonym: "metal de transition" RELATED [ChEBI:] synonym: "metaux de transition" RELATED [ChEBI:] synonym: "metal de transicion" RELATED [ChEBI:] synonym: "metales de transicion" RELATED [ChEBI:] synonym: "transition element" EXACT IUPAC_NAME [IUPAC:] synonym: "transition metal" RELATED [ChEBI:] synonym: "transition metals" RELATED [ChEBI:] is_a: CHEBI:33521 relationship: is_part_of CHEBI:33497 [Term] id: CHEBI:33321 name: rare earth metals synonym: "rare earth metals" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 [Term] id: CHEBI:33319 name: lanthanoids synonym: "Lanthanoide" RELATED [ChEBI:] synonym: "Lanthanoidengruppe" RELATED [ChEBI:] synonym: "Lanthanoidenreiche" RELATED [ChEBI:] synonym: "Ln" RELATED [ChEBI:] synonym: "lanthanide" RELATED [ChEBI:] synonym: "lanthanides" RELATED [ChEBI:] synonym: "lanthanoid" RELATED [ChEBI:] synonym: "lanthanoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33321 relationship: is_part_of CHEBI:33775 [Term] id: CHEBI:32999 name: europium synonym: "63Eu" RELATED [IUPAC:] synonym: "Eu" RELATED [IUPAC:] synonym: "europio" RELATED [ChEBI:] synonym: "europium" EXACT IUPAC_NAME [IUPAC:] synonym: "Eu" RELATED FORMULA [ChEBI:] synonym: "[Eu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Eu" RELATED InChI [ChEBI:] xref: Gmelin:16279 "Gmelin Registry Number" xref: ChemIDplus:7440-53-1 "CAS Registry Number" xref: WebElements:Eu "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37266 [Term] id: CHEBI:33336 name: lanthanum synonym: "57La" RELATED [IUPAC:] synonym: "La" RELATED [ChEBI:] synonym: "Lanthan" RELATED [ChEBI:] synonym: "lantano" RELATED [ChEBI:] synonym: "lanthane" RELATED [ChEBI:] synonym: "lanthanum" EXACT IUPAC_NAME [IUPAC:] synonym: "La" RELATED FORMULA [ChEBI:] synonym: "[La]" RELATED SMILES [ChEBI:] synonym: "InChI=1/La" RELATED InChI [ChEBI:] xref: Gmelin:16203 "Gmelin Registry Number" xref: ChemIDplus:7439-91-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-91-0 "CAS Registry Number" xref: WebElements:La "WebElements" is_a: CHEBI:33335 is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37215 [Term] id: CHEBI:33369 name: cerium synonym: "58Ce" RELATED [IUPAC:] synonym: "Ce" RELATED [IUPAC:] synonym: "Cer" RELATED [ChEBI:] synonym: "Zer" RELATED [ChEBI:] synonym: "cerium" EXACT [ChEBI:] synonym: "cerio" RELATED [ChEBI:] synonym: "cerium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ce" RELATED FORMULA [ChEBI:] synonym: "[Ce]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce" RELATED InChI [ChEBI:] xref: Gmelin:16275 "Gmelin Registry Number" xref: ChemIDplus:7440-45-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-45-1 "CAS Registry Number" xref: WebElements:Ce "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37261 [Term] id: CHEBI:49828 name: praseodymium alt_id: CHEBI:33370 alt_id: CHEBI:49827 synonym: "59Pr" RELATED [IUPAC:] synonym: "Pr" RELATED [IUPAC:] synonym: "Praseodym" RELATED [ChEBI:] synonym: "praseodyme" RELATED [ChEBI:] synonym: "praseodimio" RELATED [ChEBI:] synonym: "praseodymium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pr" RELATED FORMULA [ChEBI:] synonym: "[Pr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pr" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-10-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-10-0 "CAS Registry Number" xref: WebElements:Pr "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37279 [Term] id: CHEBI:33372 name: neodymium synonym: "60Nd" RELATED [IUPAC:] synonym: "Nd" RELATED [IUPAC:] synonym: "Neodym" RELATED [ChEBI:] synonym: "neodyme" RELATED [ChEBI:] synonym: "neodimio" RELATED [ChEBI:] synonym: "neodymium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nd" RELATED FORMULA [ChEBI:] synonym: "[Nd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Nd" RELATED InChI [ChEBI:] xref: Gmelin:16212 "Gmelin Registry Number" xref: ChemIDplus:7440-00-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-00-8 "CAS Registry Number" xref: WebElements:Nd "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37280 [Term] id: CHEBI:33373 name: promethium synonym: "61Pm" RELATED [IUPAC:] synonym: "Pm" RELATED [IUPAC:] synonym: "Promethium" EXACT [ChEBI:] synonym: "promethium" EXACT [ChEBI:] synonym: "promethium" EXACT IUPAC_NAME [IUPAC:] synonym: "prometio" RELATED [ChEBI:] synonym: "Pm" RELATED FORMULA [ChEBI:] synonym: "[Pm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pm" RELATED InChI [ChEBI:] xref: Gmelin:16237 "Gmelin Registry Number" xref: ChemIDplus:7440-12-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-12-2 "CAS Registry Number" xref: WebElements:Pm "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37281 [Term] id: CHEBI:33374 name: samarium synonym: "62Sm" RELATED [IUPAC:] synonym: "Sm" RELATED [IUPAC:] synonym: "samario" RELATED [ChEBI:] synonym: "samarium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sm" RELATED FORMULA [ChEBI:] synonym: "[Sm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sm" RELATED InChI [ChEBI:] xref: Gmelin:16301 "Gmelin Registry Number" xref: ChemIDplus:7440-19-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-19-9 "CAS Registry Number" xref: WebElements:Sm "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37282 [Term] id: CHEBI:33375 name: gadolinium synonym: "64Gd" RELATED [IUPAC:] synonym: "Gd" RELATED [IUPAC:] synonym: "gadolinio" RELATED [ChEBI:] synonym: "gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Gd" RELATED FORMULA [ChEBI:] synonym: "[Gd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Gd" RELATED InChI [ChEBI:] xref: Gmelin:16286 "Gmelin Registry Number" xref: ChemIDplus:7440-54-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-54-2 "CAS Registry Number" xref: WebElements:Gd "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:35729 [Term] id: CHEBI:33376 name: terbium synonym: "65Tb" RELATED [IUPAC:] synonym: "Tb" RELATED [IUPAC:] synonym: "terbio" RELATED [ChEBI:] synonym: "terbium" EXACT IUPAC_NAME [IUPAC:] synonym: "Tb" RELATED FORMULA [ChEBI:] synonym: "[Tb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tb" RELATED InChI [ChEBI:] xref: Gmelin:16311 "Gmelin Registry Number" xref: ChemIDplus:7440-27-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-27-9 "CAS Registry Number" xref: WebElements:Tb "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37284 [Term] id: CHEBI:33377 name: dysprosium synonym: "66Dy" RELATED [IUPAC:] synonym: "Dy" RELATED [IUPAC:] synonym: "disprosio" RELATED [ChEBI:] synonym: "dysprosium" EXACT IUPAC_NAME [IUPAC:] synonym: "Dy" RELATED FORMULA [ChEBI:] synonym: "[Dy]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Dy" RELATED InChI [ChEBI:] xref: Gmelin:16278 "Gmelin Registry Number" xref: ChemIDplus:7429-91-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7429-91-6 "CAS Registry Number" xref: WebElements:Dy "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37295 [Term] id: CHEBI:49648 name: holmium alt_id: CHEBI:33378 alt_id: CHEBI:49647 synonym: "67Ho" RELATED [IUPAC:] synonym: "Ho" RELATED [IUPAC:] synonym: "holmio" RELATED [ChEBI:] synonym: "holmium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ho" RELATED FORMULA [ChEBI:] synonym: "[Ho]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ho" RELATED InChI [ChEBI:] xref: Gmelin:16291 "Gmelin Registry Number" xref: ChemIDplus:7440-60-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-60-0 "CAS Registry Number" xref: WebElements:Ho "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37297 [Term] id: CHEBI:33379 name: erbium synonym: "68Er" RELATED [IUPAC:] synonym: "Er" RELATED [IUPAC:] synonym: "erbio" RELATED [ChEBI:] synonym: "erbium" EXACT IUPAC_NAME [IUPAC:] synonym: "Er" RELATED FORMULA [ChEBI:] synonym: "[Er]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Er" RELATED InChI [ChEBI:] xref: Gmelin:16280 "Gmelin Registry Number" xref: ChemIDplus:7440-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-52-0 "CAS Registry Number" xref: WebElements:Er "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37298 [Term] id: CHEBI:33380 name: thulium synonym: "69Tm" RELATED [IUPAC:] synonym: "Tm" RELATED [ChEBI:] synonym: "thulium" EXACT IUPAC_NAME [IUPAC:] synonym: "tulio" RELATED [ChEBI:] synonym: "Tm" RELATED FORMULA [ChEBI:] synonym: "[Tm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tm" RELATED InChI [ChEBI:] xref: Gmelin:16307 "Gmelin Registry Number" xref: ChemIDplus:7440-30-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-30-4 "CAS Registry Number" xref: WebElements:Tm "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37299 [Term] id: CHEBI:33381 name: ytterbium synonym: "70Yb" RELATED [IUPAC:] synonym: "Yb" RELATED [IUPAC:] synonym: "yterbio" RELATED [ChEBI:] synonym: "ytterbium" EXACT IUPAC_NAME [IUPAC:] synonym: "Yb" RELATED FORMULA [ChEBI:] synonym: "[Yb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Yb" RELATED InChI [ChEBI:] xref: Gmelin:16320 "Gmelin Registry Number" xref: ChemIDplus:7440-64-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-64-4 "CAS Registry Number" xref: WebElements:Yb "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37300 [Term] id: CHEBI:33382 name: lutetium synonym: "71Lu" RELATED [IUPAC:] synonym: "Lu" RELATED [IUPAC:] synonym: "Lutetium" EXACT [ChEBI:] synonym: "lutecium" RELATED [ChEBI:] synonym: "lutecio" RELATED [ChEBI:] synonym: "lutetium" EXACT IUPAC_NAME [IUPAC:] synonym: "Lu" RELATED FORMULA [ChEBI:] synonym: "[Lu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Lu" RELATED InChI [ChEBI:] xref: Gmelin:16202 "Gmelin Registry Number" xref: ChemIDplus:7439-94-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-94-3 "CAS Registry Number" xref: WebElements:Lu "WebElements" is_a: CHEBI:33319 is_a: CHEBI:33561 relationship: is_part_of CHEBI:37301 [Term] id: CHEBI:33330 name: scandium synonym: "21Sc" RELATED [IUPAC:] synonym: "Sc" RELATED [IUPAC:] synonym: "Skandium" RELATED [ChEBI:] synonym: "escandio" RELATED [ChEBI:] synonym: "scandium" EXACT IUPAC_NAME [IUPAC:] synonym: "Sc" RELATED FORMULA [ChEBI:] synonym: "[Sc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Sc" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-20-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-20-2 "CAS Registry Number" xref: WebElements:Sc "WebElements" is_a: CHEBI:33321 is_a: CHEBI:33335 is_a: CHEBI:33561 relationship: is_part_of CHEBI:37202 [Term] id: CHEBI:33331 name: yttrium synonym: "39Y" RELATED [IUPAC:] synonym: "Y" RELATED [ChEBI:] synonym: "ytrio" RELATED [ChEBI:] synonym: "yttrium" EXACT IUPAC_NAME [IUPAC:] synonym: "Y" RELATED FORMULA [ChEBI:] synonym: "[Y]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Y" RELATED InChI [ChEBI:] xref: Gmelin:16319 "Gmelin Registry Number" xref: ChemIDplus:7440-65-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-65-5 "CAS Registry Number" xref: WebElements:Y "WebElements" is_a: CHEBI:33321 is_a: CHEBI:33335 is_a: CHEBI:33561 relationship: is_part_of CHEBI:37203 [Term] id: CHEBI:33320 name: actinoids synonym: "Actinoide" RELATED [ChEBI:] synonym: "Actinoidenelemente" RELATED [ChEBI:] synonym: "Actinoidengruppe" RELATED [ChEBI:] synonym: "Aktinoide" RELATED [ChEBI:] synonym: "Aktinoidenelemente" RELATED [ChEBI:] synonym: "An" RELATED [ChEBI:] synonym: "actinide" RELATED [ChEBI:] synonym: "actinides" RELATED [ChEBI:] synonym: "actinoid" RELATED [ChEBI:] synonym: "actinoids" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 relationship: is_part_of CHEBI:33498 [Term] id: CHEBI:27214 name: uranium synonym: "92U" RELATED [IUPAC:] synonym: "U" RELATED [IUPAC:] synonym: "Uran" RELATED [ChEBI:] synonym: "uranio" RELATED [ChEBI:] synonym: "uranium" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-61-1 "CAS Registry Number" xref: WebElements:U "WebElements" is_a: CHEBI:33320 relationship: is_part_of CHEBI:33499 is_a: CHEBI:33562 [Term] id: CHEBI:33337 name: actinium synonym: "89Ac" RELATED [IUPAC:] synonym: "Ac" RELATED [IUPAC:] synonym: "Aktinium" RELATED [ChEBI:] synonym: "actinio" RELATED [ChEBI:] synonym: "actinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ac" RELATED FORMULA [ChEBI:] synonym: "[Ac]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ac" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-34-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-34-8 "CAS Registry Number" xref: WebElements:Ac "WebElements" is_a: CHEBI:33335 is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37216 [Term] id: CHEBI:33385 name: thorium synonym: "90Th" RELATED [IUPAC:] synonym: "Th" RELATED [IUPAC:] synonym: "thorium" EXACT IUPAC_NAME [IUPAC:] synonym: "torio" RELATED [ChEBI:] synonym: "Th" RELATED FORMULA [ChEBI:] synonym: "[Th]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Th" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-29-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-29-1 "CAS Registry Number" xref: WebElements:Th "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37302 [Term] id: CHEBI:33386 name: protactinium synonym: "91Pa" RELATED [IUPAC:] synonym: "Pa" RELATED [IUPAC:] synonym: "brevium" RELATED [ChEBI:] synonym: "protactinio" RELATED [ChEBI:] synonym: "protactinium" EXACT IUPAC_NAME [IUPAC:] synonym: "protoactinium" RELATED [NIST Chemistry WebBook:] synonym: "Pa" RELATED FORMULA [ChEBI:] synonym: "[Pa]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pa" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-13-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-13-3 "CAS Registry Number" xref: WebElements:Pa "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37303 [Term] id: CHEBI:33387 name: neptunium synonym: "93Np" RELATED [IUPAC:] synonym: "Np" RELATED [IUPAC:] synonym: "neptunio" RELATED [ChEBI:] synonym: "neptunium" EXACT IUPAC_NAME [IUPAC:] synonym: "Np" RELATED FORMULA [ChEBI:] synonym: "[Np]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Np" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-99-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-99-8 "CAS Registry Number" xref: WebElements:Np "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37305 [Term] id: CHEBI:33388 name: plutonium synonym: "94Pu" RELATED [IUPAC:] synonym: "Pu" RELATED [ChEBI:] synonym: "plutonio" RELATED [ChEBI:] synonym: "plutonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pu" RELATED FORMULA [ChEBI:] synonym: "[Pu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pu" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-07-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-07-5 "CAS Registry Number" xref: WebElements:Pu "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37306 [Term] id: CHEBI:33389 name: americium synonym: "95Am" RELATED [IUPAC:] synonym: "Am" RELATED [IUPAC:] synonym: "Americium" EXACT [ChEBI:] synonym: "Amerizium" RELATED [ChEBI:] synonym: "americium" EXACT [ChEBI:] synonym: "americio" RELATED [ChEBI:] synonym: "americium" EXACT IUPAC_NAME [IUPAC:] synonym: "Am" RELATED FORMULA [ChEBI:] synonym: "[Am]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Am" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-35-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-35-9 "CAS Registry Number" xref: WebElements:Am "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37307 [Term] id: CHEBI:33390 name: curium synonym: "96Cm" RELATED [IUPAC:] synonym: "Cm" RELATED [IUPAC:] synonym: "curio" RELATED [ChEBI:] synonym: "curium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cm" RELATED FORMULA [ChEBI:] synonym: "[Cm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cm" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-51-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-51-9 "CAS Registry Number" xref: WebElements:Cm "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37308 [Term] id: CHEBI:33391 name: berkelium synonym: "97Bk" RELATED [IUPAC:] synonym: "Berkelium" EXACT [ChEBI:] synonym: "Bk" RELATED [ChEBI:] synonym: "berkelium" EXACT [ChEBI:] synonym: "berkelio" RELATED [ChEBI:] synonym: "berkelium" EXACT IUPAC_NAME [IUPAC:] synonym: "Bk" RELATED FORMULA [ChEBI:] synonym: "[Bk]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Bk" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-40-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-40-6 "CAS Registry Number" xref: WebElements:Bk "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37309 [Term] id: CHEBI:33392 name: californium synonym: "98Cf" RELATED [ChEBI:] synonym: "Cf" RELATED [IUPAC:] synonym: "Kalifornium" RELATED [ChEBI:] synonym: "californio" RELATED [ChEBI:] synonym: "californium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cf" RELATED FORMULA [ChEBI:] synonym: "[Cf]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cf" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-71-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-71-3 "CAS Registry Number" xref: WebElements:Cf "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37310 [Term] id: CHEBI:33393 name: einsteinium synonym: "99Es" RELATED [IUPAC:] synonym: "Es" RELATED [IUPAC:] synonym: "einsteinio" RELATED [ChEBI:] synonym: "einsteinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Es" RELATED FORMULA [ChEBI:] synonym: "[Es]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Es" RELATED InChI [ChEBI:] xref: ChemIDplus:7429-92-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7429-92-7 "CAS Registry Number" xref: WebElements:Es "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37311 [Term] id: CHEBI:33394 name: fermium synonym: "100Fm" RELATED [IUPAC:] synonym: "Fm" RELATED [IUPAC:] synonym: "fermio" RELATED [ChEBI:] synonym: "fermium" EXACT IUPAC_NAME [IUPAC:] synonym: "Fm" RELATED FORMULA [ChEBI:] synonym: "[Fm]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fm" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-72-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-72-4 "CAS Registry Number" xref: WebElements:Fm "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37312 [Term] id: CHEBI:33395 name: mendelevium synonym: "101Md" RELATED [IUPAC:] synonym: "Md" RELATED [IUPAC:] synonym: "Mendelevium" EXACT [ChEBI:] synonym: "Unu" RELATED [IUPAC:] synonym: "mendelevium" EXACT [ChEBI:] synonym: "mendelevio" RELATED [ChEBI:] synonym: "mendelevium" EXACT IUPAC_NAME [IUPAC:] synonym: "unnilunium" RELATED [IUPAC:] synonym: "Md" RELATED FORMULA [ChEBI:] synonym: "[Md]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Md" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-11-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-11-1 "CAS Registry Number" xref: WebElements:Md "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37313 [Term] id: CHEBI:33396 name: nobelium synonym: "102No" RELATED [IUPAC:] synonym: "No" RELATED [IUPAC:] synonym: "Nobelium" EXACT [ChEBI:] synonym: "Unb" RELATED [IUPAC:] synonym: "nobelium" EXACT [ChEBI:] synonym: "nobelio" RELATED [ChEBI:] synonym: "nobelium" EXACT IUPAC_NAME [IUPAC:] synonym: "unnilbium" RELATED [IUPAC:] synonym: "No" RELATED FORMULA [ChEBI:] synonym: "[No]" RELATED SMILES [ChEBI:] synonym: "InChI=1/No" RELATED InChI [ChEBI:] xref: ChemIDplus:10028-14-5 "CAS Registry Number" xref: NIST Chemistry WebBook:10028-14-5 "CAS Registry Number" xref: WebElements:No "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33562 relationship: is_part_of CHEBI:37314 [Term] id: CHEBI:33397 name: lawrencium synonym: "103Lr" RELATED [IUPAC:] synonym: "Lr" RELATED [IUPAC:] synonym: "Unt" RELATED [IUPAC:] synonym: "laurencio" RELATED [ChEBI:] synonym: "lawrencio" RELATED [ChEBI:] synonym: "lawrencium" EXACT IUPAC_NAME [IUPAC:] synonym: "unniltrium" RELATED [IUPAC:] synonym: "Lr" RELATED FORMULA [ChEBI:] synonym: "[Lr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Lr" RELATED InChI [ChEBI:] xref: ChemIDplus:22537-19-5 "CAS Registry Number" xref: WebElements:Lr "WebElements" is_a: CHEBI:33320 is_a: CHEBI:33561 relationship: is_part_of CHEBI:37315 [Term] id: CHEBI:33335 name: scandium group elements synonym: "group 3 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 relationship: is_part_of CHEBI:33773 [Term] id: CHEBI:33345 name: titanium group elements synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33768 [Term] id: CHEBI:33341 name: titanium synonym: "22Ti" RELATED [IUPAC:] synonym: "Ti" RELATED [IUPAC:] synonym: "Titan" RELATED [ChEBI:] synonym: "titane" RELATED [ChEBI:] synonym: "titanio" RELATED [ChEBI:] synonym: "titanium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ti" RELATED FORMULA [ChEBI:] synonym: "[Ti]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ti" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-32-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-32-6 "CAS Registry Number" xref: WebElements:Ti "WebElements" is_a: CHEBI:33345 relationship: is_part_of CHEBI:37217 [Term] id: CHEBI:33342 name: zirconium synonym: "40Zr" RELATED [IUPAC:] synonym: "Zirkonium" RELATED [ChEBI:] synonym: "Zr" RELATED [IUPAC:] synonym: "circonio" RELATED [ChEBI:] synonym: "zirconio" RELATED [ChEBI:] synonym: "zirconium" EXACT IUPAC_NAME [IUPAC:] synonym: "Zr" RELATED FORMULA [ChEBI:] synonym: "[Zr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zr" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-67-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-67-7 "CAS Registry Number" xref: WebElements:Zr "WebElements" is_a: CHEBI:33345 relationship: is_part_of CHEBI:37218 [Term] id: CHEBI:33343 name: hafnium synonym: "72Hf" RELATED [IUPAC:] synonym: "Hf" RELATED [IUPAC:] synonym: "hafnio" RELATED [ChEBI:] synonym: "hafnium" EXACT IUPAC_NAME [IUPAC:] synonym: "Hf" RELATED FORMULA [ChEBI:] synonym: "[Hf]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hf" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-58-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-58-6 "CAS Registry Number" xref: WebElements:Hf "WebElements" is_a: CHEBI:33345 relationship: is_part_of CHEBI:37219 [Term] id: CHEBI:33346 name: rutherfordium synonym: "104Rf" RELATED [IUPAC:] synonym: "Ku" RELATED [ChEBI:] synonym: "Rf" RELATED [IUPAC:] synonym: "Unq" RELATED [IUPAC:] synonym: "kurchatovium" RELATED [ChEBI:] synonym: "rutherfordio" RELATED [ChEBI:] synonym: "rutherfordium" EXACT IUPAC_NAME [IUPAC:] synonym: "unnilquadium" RELATED [IUPAC:] synonym: "Rf" RELATED FORMULA [ChEBI:] synonym: "[Rf]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rf" RELATED InChI [ChEBI:] xref: WebElements:Rf "WebElements" is_a: CHEBI:33345 relationship: is_part_of CHEBI:37220 [Term] id: CHEBI:33347 name: vanadium group elements synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33746 [Term] id: CHEBI:27698 name: vanadium alt_id: CHEBI:27274 alt_id: CHEBI:9930 synonym: "23V" RELATED [IUPAC:] synonym: "V" RELATED [IUPAC:] synonym: "vanadio" RELATED [ChEBI:] synonym: "V" RELATED [KEGG COMPOUND:] synonym: "Vanadium" EXACT [KEGG COMPOUND:] synonym: "vanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-62-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-62-2 "CAS Registry Number" xref: WebElements:V "WebElements" xref: KEGG COMPOUND:7440-62-2 "CAS Registry Number" xref: KEGG COMPOUND:C06267 "KEGG COMPOUND" is_a: CHEBI:33347 relationship: is_part_of CHEBI:27275 is_a: CHEBI:27027 [Term] id: CHEBI:33344 name: niobium synonym: "41Nb" RELATED [IUPAC:] synonym: "Nb" RELATED [IUPAC:] synonym: "Niob" RELATED [ChEBI:] synonym: "columbio" RELATED [ChEBI:] synonym: "columbium" RELATED [NIST Chemistry WebBook:] synonym: "niobio" RELATED [ChEBI:] synonym: "niobium" EXACT IUPAC_NAME [IUPAC:] synonym: "Nb" RELATED FORMULA [ChEBI:] synonym: "[Nb]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Nb" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-03-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-03-1 "CAS Registry Number" xref: WebElements:Nb "WebElements" is_a: CHEBI:33347 relationship: is_part_of CHEBI:37221 [Term] id: CHEBI:33348 name: tantalum synonym: "73Ta" RELATED [IUPAC:] synonym: "Ta" RELATED [IUPAC:] synonym: "Tantal" RELATED [ChEBI:] synonym: "tantalo" RELATED [ChEBI:] synonym: "tantale" RELATED [ChEBI:] synonym: "tantalum" EXACT IUPAC_NAME [IUPAC:] synonym: "Ta" RELATED FORMULA [ChEBI:] synonym: "[Ta]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ta" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-25-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-25-7 "CAS Registry Number" xref: WebElements:Ta "WebElements" is_a: CHEBI:33347 relationship: is_part_of CHEBI:37222 [Term] id: CHEBI:33349 name: dubnium synonym: "105Db" RELATED [IUPAC:] synonym: "Db" RELATED [IUPAC:] synonym: "Ha" RELATED [ChEBI:] synonym: "Ns" RELATED [ChEBI:] synonym: "Unp" RELATED [IUPAC:] synonym: "dubnio" RELATED [ChEBI:] synonym: "dubnium" EXACT IUPAC_NAME [IUPAC:] synonym: "hahnium" RELATED [ChEBI:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "unnilpentium" RELATED [IUPAC:] synonym: "Db" RELATED FORMULA [ChEBI:] synonym: "[Db]" RELATED SMILES [ChEBI:] xref: WebElements:Db "WebElements" is_a: CHEBI:33347 relationship: is_part_of CHEBI:37223 [Term] id: CHEBI:33350 name: chromium group elements synonym: "group 6 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33741 [Term] id: CHEBI:28073 name: chromium alt_id: CHEBI:23235 alt_id: CHEBI:3678 synonym: "24Cr" RELATED [IUPAC:] synonym: "Chrom" RELATED [ChemIDplus:] synonym: "Cr" RELATED [IUPAC:] synonym: "chrome" RELATED [ChEBI:] synonym: "chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "cromo" RELATED [ChEBI:] synonym: "Chromium" EXACT [KEGG COMPOUND:] synonym: "Cr" RELATED [KEGG COMPOUND:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[Cr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-47-3 "CAS Registry Number" xref: WebElements:Cr "WebElements" xref: KEGG COMPOUND:7440-47-3 "CAS Registry Number" xref: KEGG COMPOUND:C06268 "KEGG COMPOUND" is_a: CHEBI:33350 relationship: is_part_of CHEBI:23237 is_a: CHEBI:27027 [Term] id: CHEBI:50076 name: chromium-51 def: "A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival." [] synonym: "51Cr" RELATED [ChemIDplus:] synonym: "(51)24Cr" RELATED [IUPAC:] synonym: "(51)Cr" RELATED [IUPAC:] synonym: "Chromium, isotope of mass 51" RELATED [ChemIDplus:] synonym: "chromium-51" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr" RELATED FORMULA [ChEBI:] synonym: "[51Cr]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr/i1-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14392-02-0 "CAS Registry Number" is_a: CHEBI:28073 is_a: CHEBI:35211 [Term] id: CHEBI:28685 name: molybdenum alt_id: CHEBI:25369 alt_id: CHEBI:6968 alt_id: CHEBI:49750 synonym: "42Mo" RELATED [IUPAC:] synonym: "Mo" RELATED [IUPAC:] synonym: "Molybdaen" RELATED [ChEBI:] synonym: "molibdeno" RELATED [ChEBI:] synonym: "molybdene" RELATED [ChEBI:] synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "Molybdenum" EXACT [KEGG COMPOUND:] synonym: "Mo" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo" RELATED InChI [ChEBI:] xref: Gmelin:16205 "Gmelin Registry Number" xref: NIST Chemistry WebBook:7439-98-7 "CAS Registry Number" xref: WebElements:Mo "WebElements" xref: ChemIDplus:7439-98-7 "CAS Registry Number" xref: KEGG COMPOUND:7439-98-7 "CAS Registry Number" xref: KEGG COMPOUND:C00150 "KEGG COMPOUND" is_a: CHEBI:33350 relationship: is_part_of CHEBI:25370 is_a: CHEBI:27027 [Term] id: CHEBI:27998 name: tungsten alt_id: CHEBI:27170 alt_id: CHEBI:9779 synonym: "74W" RELATED [IUPAC:] synonym: "W" RELATED [IUPAC:] synonym: "Wolfram" RELATED [NIST Chemistry WebBook:] synonym: "tungstene" RELATED [ChEBI:] synonym: "tungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsteno" RELATED [ChEBI:] synonym: "volframio" RELATED [ChEBI:] synonym: "wolfram" EXACT IUPAC_NAME [IUPAC:] synonym: "wolframio" RELATED [ChEBI:] synonym: "wolframium" RELATED [ChEBI:] synonym: "Tungsten" EXACT [KEGG COMPOUND:] synonym: "W" RELATED FORMULA [KEGG COMPOUND:] synonym: "[W]" RELATED SMILES [ChEBI:] synonym: "InChI=1/W" RELATED InChI [ChEBI:] xref: Gmelin:16317 "Gmelin Registry Number" xref: ChemIDplus:7440-33-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-33-7 "CAS Registry Number" xref: WebElements:W "WebElements" xref: KEGG COMPOUND:7440-33-7 "CAS Registry Number" xref: KEGG COMPOUND:C00753 "KEGG COMPOUND" is_a: CHEBI:33350 relationship: is_part_of CHEBI:33742 is_a: CHEBI:27027 [Term] id: CHEBI:33351 name: seaborgium synonym: "106Sg" RELATED [IUPAC:] synonym: "Sg" RELATED [IUPAC:] synonym: "Unh" RELATED [ChEBI:] synonym: "seaborgio" RELATED [ChEBI:] synonym: "seaborgium" EXACT IUPAC_NAME [IUPAC:] synonym: "unnilhexium" RELATED [IUPAC:] synonym: "Sg" RELATED FORMULA [ChEBI:] synonym: "[Sg]" RELATED SMILES [ChEBI:] xref: WebElements:Sg "WebElements" is_a: CHEBI:33350 relationship: is_part_of CHEBI:37224 [Term] id: CHEBI:33352 name: manganese group elements synonym: "group 7 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33743 [Term] id: CHEBI:18291 name: manganese alt_id: CHEBI:13382 alt_id: CHEBI:6681 alt_id: CHEBI:25153 synonym: "25Mn" RELATED [IUPAC:] synonym: "Mangan" RELATED [NIST Chemistry WebBook:] synonym: "Mn" RELATED [IUPAC:] synonym: "manganese" EXACT [ChEBI:] synonym: "manganese" EXACT IUPAC_NAME [IUPAC:] synonym: "manganeso" RELATED [ChEBI:] synonym: "manganum" RELATED [ChEBI:] synonym: "Manganese" EXACT [KEGG COMPOUND:] synonym: "Mn" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-96-5 "CAS Registry Number" xref: WebElements:Mn "WebElements" xref: KEGG COMPOUND:7439-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C00034 "KEGG COMPOUND" is_a: CHEBI:33352 relationship: is_part_of CHEBI:25154 is_a: CHEBI:27027 [Term] id: CHEBI:33353 name: technetium synonym: "43Tc" RELATED [IUPAC:] synonym: "Tc" RELATED [IUPAC:] synonym: "Technetium" EXACT [ChEBI:] synonym: "technetium" EXACT [ChEBI:] synonym: "technetium" EXACT IUPAC_NAME [IUPAC:] synonym: "tecnecio" RELATED [ChEBI:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "[Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tc" RELATED InChI [ChEBI:] xref: Gmelin:16310 "Gmelin Registry Number" xref: ChemIDplus:7440-26-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-26-8 "CAS Registry Number" xref: WebElements:Tc "WebElements" is_a: CHEBI:33352 relationship: is_part_of CHEBI:26865 [Term] id: CHEBI:33371 name: technetium-99 synonym: "(99)43Tc" RELATED [IUPAC:] synonym: "(99)Tc" RELATED [IUPAC:] synonym: "technetium, isotope of mass 99" RELATED [ChemIDplus:] synonym: "technetium-99" EXACT IUPAC_NAME [IUPAC:] synonym: "Tc" RELATED FORMULA [ChEBI:] synonym: "[99Tc]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Tc/i1+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14133-76-7 "CAS Registry Number" xref: Gmelin:41657 "Gmelin Registry Number" is_a: CHEBI:33353 [Term] id: CHEBI:49882 name: rhenium alt_id: CHEBI:49879 alt_id: CHEBI:33354 synonym: "75Re" RELATED [IUPAC:] synonym: "Re" RELATED [ChEBI:] synonym: "Rhenium" EXACT [ChEBI:] synonym: "renio" RELATED [ChEBI:] synonym: "rhenium" EXACT [ChEBI:] synonym: "rhenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Re" RELATED FORMULA [ChEBI:] synonym: "[Re]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Re" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-15-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-15-5 "CAS Registry Number" xref: WebElements:Re "WebElements" is_a: CHEBI:33352 relationship: is_part_of CHEBI:37225 [Term] id: CHEBI:33355 name: bohrium synonym: "107Bh" RELATED [IUPAC:] synonym: "Bh" RELATED [IUPAC:] synonym: "Ns" RELATED [ChEBI:] synonym: "Uns" RELATED [IUPAC:] synonym: "bohrio" RELATED [ChEBI:] synonym: "bohrium" EXACT IUPAC_NAME [IUPAC:] synonym: "nielsbohrium" RELATED [ChEBI:] synonym: "unnilseptium" RELATED [IUPAC:] synonym: "Bh" RELATED FORMULA [ChEBI:] synonym: "[Bh]" RELATED SMILES [ChEBI:] xref: WebElements:Bh "WebElements" is_a: CHEBI:33352 relationship: is_part_of CHEBI:37226 [Term] id: CHEBI:33356 name: iron group elements synonym: "group 8 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33744 [Term] id: CHEBI:18248 name: iron alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 synonym: "26Fe" RELATED [IUPAC:] synonym: "Eisen" RELATED [ChEBI:] synonym: "Fe" RELATED [IUPAC:] synonym: "fer" RELATED [ChEBI:] synonym: "ferrum" RELATED [IUPAC:] synonym: "hierro" RELATED [ChEBI:] synonym: "iron" EXACT IUPAC_NAME [IUPAC:] synonym: "Iron" EXACT [KEGG COMPOUND:] synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Fe]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-89-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-89-6 "CAS Registry Number" xref: WebElements:Fe "WebElements" xref: KEGG COMPOUND:7439-89-6 "CAS Registry Number" xref: KEGG COMPOUND:C00023 "KEGG COMPOUND" is_a: CHEBI:33356 relationship: is_part_of CHEBI:24873 is_a: CHEBI:27027 [Term] id: CHEBI:30682 name: ruthenium synonym: "44Ru" RELATED [IUPAC:] synonym: "Ru" RELATED [IUPAC:] synonym: "Ruthenium" EXACT [ChEBI:] synonym: "rutenio" RELATED [ChEBI:] synonym: "ruthenium" EXACT [ChEBI:] synonym: "ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ru" RELATED FORMULA [ChEBI:] synonym: "[Ru]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ru" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-18-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-18-8 "CAS Registry Number" xref: WebElements:Ru "WebElements" is_a: CHEBI:33356 is_a: CHEBI:33365 relationship: is_part_of CHEBI:35734 [Term] id: CHEBI:30687 name: osmium synonym: "76Os" RELATED [IUPAC:] synonym: "Os" RELATED [IUPAC:] synonym: "osmio" RELATED [ChEBI:] synonym: "osmium" EXACT IUPAC_NAME [IUPAC:] synonym: "Os" RELATED FORMULA [ChEBI:] synonym: "[Os]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Os" RELATED InChI [ChEBI:] xref: Gmelin:16234 "Gmelin Registry Number" xref: ChemIDplus:7440-04-2 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-04-2 "CAS Registry Number" xref: WebElements:Os "WebElements" is_a: CHEBI:33356 is_a: CHEBI:33365 relationship: is_part_of CHEBI:35732 [Term] id: CHEBI:33357 name: hassium synonym: "108Hs" RELATED [IUPAC:] synonym: "Ha" RELATED [ChEBI:] synonym: "Hs" RELATED [IUPAC:] synonym: "Uno" RELATED [IUPAC:] synonym: "hahnium" RELATED [ChEBI:] synonym: "hassio" RELATED [ChEBI:] synonym: "hassium" EXACT IUPAC_NAME [IUPAC:] synonym: "unniloctium" RELATED [IUPAC:] synonym: "Hs" RELATED FORMULA [ChEBI:] synonym: "[Hs]" RELATED SMILES [ChEBI:] xref: WebElements:Hs "WebElements" is_a: CHEBI:33356 relationship: is_part_of CHEBI:37227 [Term] id: CHEBI:33358 name: cobalt group elements synonym: "group 9 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33767 [Term] id: CHEBI:27638 name: cobalt alt_id: CHEBI:23335 alt_id: CHEBI:3788 synonym: "27Co" RELATED [IUPAC:] synonym: "Co" RELATED [IUPAC:] synonym: "Kobalt" RELATED [NIST Chemistry WebBook:] synonym: "cobalt" EXACT [ChEBI:] synonym: "cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalto" RELATED [ChEBI:] synonym: "cobaltum" RELATED [ChEBI:] synonym: "Cobalt" EXACT [KEGG COMPOUND:] synonym: "Co" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Co]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-48-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-48-4 "CAS Registry Number" xref: WebElements:Co "WebElements" xref: KEGG COMPOUND:7440-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C00175 "KEGG COMPOUND" is_a: CHEBI:33358 relationship: is_part_of CHEBI:33888 is_a: CHEBI:27027 [Term] id: CHEBI:33359 name: rhodium synonym: "45Rh" RELATED [IUPAC:] synonym: "Rh" RELATED [ChEBI:] synonym: "rhodium" EXACT IUPAC_NAME [IUPAC:] synonym: "rodio" RELATED [ChEBI:] synonym: "Rh" RELATED FORMULA [ChEBI:] synonym: "[Rh]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Rh" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-16-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-16-6 "CAS Registry Number" xref: WebElements:Rh "WebElements" is_a: CHEBI:33358 is_a: CHEBI:33365 relationship: is_part_of CHEBI:33887 [Term] id: CHEBI:49666 name: iridium alt_id: CHEBI:33360 alt_id: CHEBI:49665 synonym: "77Ir" RELATED [IUPAC:] synonym: "Ir" RELATED [IUPAC:] synonym: "iridio" RELATED [ChEBI:] synonym: "iridium" EXACT IUPAC_NAME [IUPAC:] synonym: "Ir" RELATED FORMULA [ChEBI:] synonym: "[Ir]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ir" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-88-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7439-88-5 "CAS Registry Number" xref: WebElements:Ir "WebElements" is_a: CHEBI:33358 is_a: CHEBI:33365 relationship: is_part_of CHEBI:37228 [Term] id: CHEBI:33361 name: meitnerium synonym: "109Mt" RELATED [IUPAC:] synonym: "Mt" RELATED [IUPAC:] synonym: "Une" RELATED [IUPAC:] synonym: "meitnerio" RELATED [ChEBI:] synonym: "meitnerium" EXACT IUPAC_NAME [IUPAC:] synonym: "unnilennium" RELATED [IUPAC:] synonym: "Mt" RELATED FORMULA [ChEBI:] synonym: "[Mt]" RELATED SMILES [ChEBI:] xref: WebElements:Mt "WebElements" is_a: CHEBI:33358 relationship: is_part_of CHEBI:37229 [Term] id: CHEBI:33362 name: nickel group elements synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33747 [Term] id: CHEBI:28112 name: nickel alt_id: CHEBI:7552 alt_id: CHEBI:25515 synonym: "28Ni" RELATED [IUPAC:] synonym: "Ni" RELATED [IUPAC:] synonym: "nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "niquel" RELATED [ChEBI:] synonym: "Nickel" EXACT [KEGG COMPOUND:] synonym: "Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ni]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-02-0 "CAS Registry Number" xref: WebElements:Ni "WebElements" xref: KEGG COMPOUND:7440-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C00291 "KEGG COMPOUND" is_a: CHEBI:33362 relationship: is_part_of CHEBI:33748 is_a: CHEBI:27027 [Term] id: CHEBI:33363 name: palladium synonym: "46Pd" RELATED [IUPAC:] synonym: "Pd" RELATED [IUPAC:] synonym: "paladio" RELATED [ChEBI:] synonym: "palladium" EXACT IUPAC_NAME [IUPAC:] synonym: "Pd" RELATED FORMULA [ChEBI:] synonym: "[Pd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pd" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-05-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-05-3 "CAS Registry Number" xref: WebElements:Pd "WebElements" is_a: CHEBI:33362 is_a: CHEBI:33365 relationship: is_part_of CHEBI:37230 [Term] id: CHEBI:33364 name: platinum synonym: "78Pt" RELATED [IUPAC:] synonym: "Platin" RELATED [ChEBI:] synonym: "Pt" RELATED [IUPAC:] synonym: "platine" RELATED [ChEBI:] synonym: "platino" RELATED [ChEBI:] synonym: "platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-06-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" xref: WebElements:Pt "WebElements" is_a: CHEBI:33362 is_a: CHEBI:33365 relationship: is_part_of CHEBI:33749 [Term] id: CHEBI:33367 name: darmstadtium synonym: "110Ds" RELATED [IUPAC:] synonym: "Ds" RELATED [IUPAC:] synonym: "Uun" RELATED [IUPAC:] synonym: "darmstadtio" RELATED [ChEBI:] synonym: "darmstadtium" EXACT IUPAC_NAME [IUPAC:] synonym: "ununnilium" RELATED [IUPAC:] synonym: "Ds" RELATED FORMULA [ChEBI:] xref: WebElements:Ds "WebElements" is_a: CHEBI:33362 relationship: is_part_of CHEBI:37231 [Term] id: CHEBI:33366 name: copper group elements synonym: "coinage metals" RELATED [ChEBI:] synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27081 is_a: CHEBI:33561 relationship: is_part_of CHEBI:33745 [Term] id: CHEBI:28694 name: copper alt_id: CHEBI:23376 alt_id: CHEBI:3874 synonym: "29Cu" RELATED [IUPAC:] synonym: "Cu" RELATED [IUPAC:] synonym: "Kupfer" RELATED [ChEBI:] synonym: "cobre" RELATED [ChEBI:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "cuivre" RELATED [ChEBI:] synonym: "cuprum" RELATED [IUPAC:] synonym: "Cu" RELATED [ChEBI:] synonym: "Copper" EXACT [KEGG COMPOUND:] synonym: "Cu" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu" RELATED InChI [ChEBI:] xref: Gmelin:16269 "Gmelin Registry Number" xref: WebElements:Cu "WebElements" xref: ChemIDplus:7440-50-8 "CAS Registry Number" xref: KEGG COMPOUND:7440-50-8 "CAS Registry Number" xref: KEGG COMPOUND:C00070 "KEGG COMPOUND" is_a: CHEBI:33366 relationship: is_part_of CHEBI:23377 is_a: CHEBI:27027 [Term] id: CHEBI:30512 name: silver synonym: "47Ag" RELATED [IUPAC:] synonym: "Ag" RELATED [IUPAC:] synonym: "Silber" RELATED [ChemIDplus:] synonym: "argent" RELATED [ChEBI:] synonym: "argentum" RELATED [IUPAC:] synonym: "plata" RELATED [ChEBI:] synonym: "silver" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag" RELATED FORMULA [ChEBI:] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-22-4 "CAS Registry Number" xref: WebElements:Ag "WebElements" is_a: CHEBI:33366 relationship: is_part_of CHEBI:33964 [Term] id: CHEBI:29287 name: gold synonym: "79Au" RELATED [IUPAC:] synonym: "Au" RELATED [IUPAC:] synonym: "Gold" EXACT [ChEBI:] synonym: "aurum" RELATED [IUPAC:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "or" RELATED [ChEBI:] synonym: "oro" RELATED [ChEBI:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-57-5 "CAS Registry Number" xref: WebElements:Au "WebElements" is_a: CHEBI:33366 relationship: is_part_of CHEBI:33969 [Term] id: CHEBI:33368 name: roentgenium synonym: "111Rg" RELATED [IUPAC:] synonym: "Roentgenium" EXACT [ChEBI:] synonym: "Rg" RELATED [IUPAC:] synonym: "Uuu" RELATED [ChEBI:] synonym: "roentgenio" RELATED [ChEBI:] synonym: "roentgenium" EXACT IUPAC_NAME [IUPAC:] synonym: "unununium" RELATED [ChEBI:] synonym: "Rg" RELATED FORMULA [ChEBI:] xref: WebElements:Rg "WebElements" is_a: CHEBI:33366 relationship: is_part_of CHEBI:37232 [Term] id: CHEBI:33365 name: platinum group metals synonym: "PGM" RELATED [ChEBI:] synonym: "platinum group metal" RELATED [ChEBI:] is_a: CHEBI:27081 [Term] id: CHEBI:33562 name: f-block elements synonym: "f-block element" RELATED [ChEBI:] is_a: CHEBI:27081 relationship: is_part_of CHEBI:33677 [Term] id: CHEBI:33498 name: actinoid molecular entities synonym: "actinoid compounds" RELATED [ChEBI:] synonym: "actinoid molecular entity" RELATED [ChEBI:] is_a: CHEBI:33497 [Term] id: CHEBI:33499 name: uranium molecular entities synonym: "uranium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:33500 name: uranium cations synonym: "uranium cation" EXACT IUPAC_NAME [IUPAC:] synonym: "U" RELATED FORMULA [ChEBI:] is_a: CHEBI:33499 [Term] id: CHEBI:37587 name: uranium coordination entities synonym: "uranium coordination compounds" RELATED [ChEBI:] synonym: "uranium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33499 is_a: CHEBI:33861 [Term] id: CHEBI:33430 name: uranium halides synonym: "uranium halide" RELATED [ChEBI:] is_a: CHEBI:37587 [Term] id: CHEBI:30235 name: uranium hexafluoride synonym: "Hexafluorouranium" RELATED [NIST Chemistry WebBook:] synonym: "[UF6]" RELATED [IUPAC:] synonym: "hexafluoridouranium" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "uranium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6U" RELATED FORMULA [ChEBI:] synonym: "F[U](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.U/h6*1H;/q;;;;;;+6/p-6/f6F.U/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:2923 "Gmelin Registry Number" xref: ChemIDplus:7783-81-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-81-5 "CAS Registry Number" is_a: CHEBI:33430 [Term] id: CHEBI:37216 name: actinium molecular entities is_a: CHEBI:33773 is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37302 name: thorium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37339 name: thorium dioxide synonym: "ThO2" RELATED [IUPAC:] synonym: "thoria" RELATED [ChemIDplus:] synonym: "thorium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "thorium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Th" RELATED FORMULA [ChEBI:] synonym: "O=[Th]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.Th" RELATED InChI [ChEBI:] xref: ChemIDplus:1314-20-1 "CAS Registry Number" xref: NIST Chemistry WebBook:1314-20-1 "CAS Registry Number" xref: Gmelin:141638 "Gmelin Registry Number" is_a: CHEBI:37302 [Term] id: CHEBI:37303 name: protactinium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37305 name: neptunium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37306 name: plutonium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37307 name: americium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37308 name: curium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37309 name: berkelium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37310 name: californium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37311 name: einsteinium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37312 name: fermium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37313 name: mendelevium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37314 name: nobelium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33677 [Term] id: CHEBI:37315 name: lawrencium molecular entities is_a: CHEBI:33498 is_a: CHEBI:33676 [Term] id: CHEBI:33741 name: chromium group molecular entities synonym: "chromium group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:23237 name: chromium molecular entities synonym: "chromium compounds" RELATED [ChEBI:] synonym: "chromium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33741 [Term] id: CHEBI:35403 name: chromium coordination entities synonym: "chromium coordination compounds" RELATED [ChEBI:] synonym: "chromium coordination entity" RELATED [ChEBI:] is_a: CHEBI:23237 is_a: CHEBI:33861 [Term] id: CHEBI:35401 name: chromium oxoacids synonym: "chromium oxoacid" RELATED [ChEBI:] synonym: "oxoacids of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 is_a: CHEBI:36265 [Term] id: CHEBI:33143 name: chromic acid synonym: "H2CrO4" RELATED [IUPAC:] synonym: "[CrO2(OH)2]" RELATED [ChEBI:] synonym: "chromic acid" EXACT [ChemIDplus:] synonym: "chromic(VI) acid" RELATED [ChemIDplus:] synonym: "dihydrogen(tetraaoxidochromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxochromic acid" RELATED [IUPAC:] synonym: "CrH2O4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI:] xref: Gmelin:25982 "Gmelin Registry Number" xref: ChemIDplus:7738-94-5 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:33144 is_a: CHEBI:35401 [Term] id: CHEBI:33038 name: chromyl dichloride synonym: "(T-4)-dichlorodioxochromium" RELATED [ChemIDplus:] synonym: "[CrCl2O2]" RELATED [MolBase:] synonym: "chromium dichloride dioxide" RELATED [IUPAC:] synonym: "chromium(VI) dioxychloride" RELATED [ChemIDplus:] synonym: "chromyl chloride" RELATED [NIST Chemistry WebBook:] synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dichloridodioxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "dichlorodioxochromium" RELATED [NIST Chemistry WebBook:] synonym: "dioxodichlorochromium" RELATED [NIST Chemistry WebBook:] synonym: "Cl2CrO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cr](Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2" RELATED InChI [ChEBI:] xref: ChemIDplus:14977-61-8 "CAS Registry Number" xref: NIST Chemistry WebBook:14977-61-8 "CAS Registry Number" xref: Gmelin:2231 "Gmelin Registry Number" xref: MolBase:620 "MolBase" relationship: has_functional_parent CHEBI:33143 is_a: CHEBI:35403 [Term] id: CHEBI:23234 name: dichromic acid synonym: "mu-oxido-bis(hydroxidodioxidochromium)" EXACT IUPAC_NAME [IUPAC:] synonym: "mu-oxo-hexaoxodichromic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Dichromsaeure" RELATED [ChEBI:] synonym: "H2Cr2O7" RELATED [IUPAC:] synonym: "[(HO)Cr(O)2OCr(O)2(OH)]" RELATED [ChEBI:] synonym: "chromic acid" RELATED [ChemIDplus:] synonym: "dichromic(VI) acid" RELATED [ChemIDplus:] synonym: "dihydrogen(heptaoxidodichromate)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cr2H2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Cr.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:101517 "Gmelin Registry Number" xref: ChemIDplus:13530-68-2 "CAS Registry Number" is_a: CHEBI:35401 relationship: is_conjugate_acid_of CHEBI:33142 [Term] id: CHEBI:35407 name: chromium halides synonym: "chromium halide" RELATED [ChEBI:] is_a: CHEBI:35403 [Term] id: CHEBI:35408 name: chromium fluorides is_a: CHEBI:35407 [Term] id: CHEBI:33041 name: chromium pentafluoride synonym: "CrF5" RELATED [IUPAC:] synonym: "[CrF5]" RELATED [MolBase:] synonym: "chromium pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:] xref: MolBase:199 "MolBase" xref: Gmelin:2374 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:33044 name: chromium hexafluoride synonym: "CrF6" RELATED [IUPAC:] synonym: "[CrF6]" RELATED [MolBase:] synonym: "chromium hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+6;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: Gmelin:26615 "Gmelin Registry Number" xref: MolBase:411 "MolBase" is_a: CHEBI:35408 [Term] id: CHEBI:33042 name: pentafluorochromate(1-) synonym: "[CrF5](-)" RELATED [MolBase:] synonym: "pentafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+4;;;;;/p-5" RELATED InChI [ChEBI:] xref: Gmelin:1064199 "Gmelin Registry Number" xref: MolBase:474 "MolBase" is_a: CHEBI:35408 [Term] id: CHEBI:33043 name: pentafluorochromate(2-) synonym: "[CrF5](2-)" RELATED [MolBase:] synonym: "pentafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH/h;5*1H/q+3;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" RELATED InChI [ChEBI:] xref: MolBase:1168 "MolBase" xref: Gmelin:324232 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:33045 name: hexafluorochromate(3-) synonym: "[CrF6](3-)" RELATED [MolBase:] synonym: "hexafluoridochromate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] xref: Gmelin:2777 "Gmelin Registry Number" xref: MolBase:92 "MolBase" is_a: CHEBI:35408 [Term] id: CHEBI:33046 name: hexafluorochromate(4-) synonym: "[CrF6](4-)" RELATED [MolBase:] synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+2;;;;;;/p-6" RELATED InChI [ChEBI:] xref: MolBase:1007 "MolBase" xref: Gmelin:82372 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:33047 name: hexafluorochromate(2-) synonym: "[CrF6](2-)" RELATED [MolBase:] synonym: "hexafluoridochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+4;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: MolBase:410 "MolBase" xref: Gmelin:82373 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:33048 name: hexafluorochromate(1-) synonym: "[CrF6](-)" RELATED [MolBase:] synonym: "hexafluoridochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF6" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.6FH/h;6*1H/q+5;;;;;;/p-6" RELATED InChI [ChEBI:] xref: MolBase:1190 "MolBase" xref: Gmelin:325265 "Gmelin Registry Number" is_a: CHEBI:35408 [Term] id: CHEBI:33037 name: tetrabromochromate(2-) synonym: "[CrBr4](2-)" RELATED [MolBase:] synonym: "tetrabromidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidochromate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromochromate(2-)" EXACT [IUPAC:] synonym: "Br4Cr" RELATED FORMULA [ChEBI:] synonym: "Br[Cr--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/4BrH.Cr/h4*1H;/q;;;;+2/p-4/f4Br.Cr/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1005974 "Gmelin Registry Number" xref: MolBase:824 "MolBase" is_a: CHEBI:35407 [Term] id: CHEBI:33036 name: bis(acetylacetonato)chromium synonym: "[Cr(acac)2]" RELATED [IUPAC:] synonym: "[CrAcac2]" RELATED [MolBase:] synonym: "bis(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(pentane-2,4-dionato-O,O')chromium" RELATED [ChemIDplus:] synonym: "chromium(II) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "C10H14CrO4" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:14024-50-1 "CAS Registry Number" xref: MolBase:409 "MolBase" xref: Gmelin:487208 "Gmelin Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:33035 name: tris(acetylacetonato)chromium synonym: "(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium" RELATED [ChemIDplus:] synonym: "[Cr(acac)3]" RELATED [IUPAC:] synonym: "[CrAcac3]" RELATED [MolBase:] synonym: "chromium(3+) acetylacetonate" RELATED [NIST Chemistry WebBook:] synonym: "chromium(III) 2,4-dioxopentan-3-ide" RELATED [IUPAC:] synonym: "tris(2,4-dioxopentan-3-ido)chromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,4-pentanedionato-O,O')chromium" RELATED [NIST Chemistry WebBook:] synonym: "C15H21CrO6" RELATED FORMULA [ChEBI:] synonym: "CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3" RELATED InChI [ChEBI:] xref: ChemIDplus:21679-31-2 "CAS Registry Number" xref: NIST Chemistry WebBook:21679-31-2 "CAS Registry Number" xref: MolBase:228 "MolBase" xref: Gmelin:6820 "Gmelin Registry Number" is_a: CHEBI:35403 [Term] id: CHEBI:35851 name: TRISACETYLACETONATOCHROMIUM(III) is_a: CHEBI:33035 [Term] id: CHEBI:48235 name: chromium oxides synonym: "Chromoxide" RELATED [ChEBI:] synonym: "oxides of chromium" RELATED [ChEBI:] is_a: CHEBI:35403 [Term] id: CHEBI:30726 name: oxidodiperoxidochromium synonym: "[Cr(O2)2O]" RELATED [MolBase:] synonym: "[CrO(O2)2]" RELATED [IUPAC:] synonym: "oxidodiperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidodiperoxidochromium(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO5" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]123OO1.O2O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.2O2.O/c;2*1-2;/q+4;2*-2;" RELATED InChI [ChEBI:] xref: Gmelin:101104 "Gmelin Registry Number" xref: MolBase:1211 "MolBase" is_a: CHEBI:48235 [Term] id: CHEBI:30727 name: diperoxidochromium synonym: "[Cr(O2)2]" RELATED [IUPAC:] synonym: "diperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "diperoxidochromium(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO4" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr]12OO2" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.2O2/c;2*1-2/q+4;2*-2" RELATED InChI [ChEBI:] is_a: CHEBI:48235 [Term] id: CHEBI:30722 name: tetraperoxidochromate(2-) synonym: "Cr(O2)4(2-)" RELATED [IUPAC:] synonym: "[Cr(O2)4](2-)" RELATED [ChEBI:] synonym: "tetraperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraperoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Cr--]123456OO2.O3O4.O5O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:] is_a: CHEBI:48235 [Term] id: CHEBI:48240 name: chromium trioxide synonym: "Chrom(VI)-oxid" RELATED [ChEBI:] synonym: "Chromsaeureanhydrid" RELATED [ChemIDplus:] synonym: "Chromtrioxid" RELATED [ChemIDplus:] synonym: "CrO3" RELATED [IUPAC:] synonym: "[CrO3]" RELATED [MolBase:] synonym: "anhydride chromique" RELATED [ChemIDplus:] synonym: "chromic anhydride" RELATED [ChemIDplus:] synonym: "chromic oxide" RELATED [NIST Chemistry WebBook:] synonym: "chromic trioxide" RELATED [ChemIDplus:] synonym: "chromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "monochromium trioxide" RELATED [NIST Chemistry WebBook:] synonym: "red oxide of chromium" RELATED [NIST Chemistry WebBook:] synonym: "trioxyde de chrome" RELATED [ChemIDplus:] synonym: "CrO3" RELATED FORMULA [ChEBI:] synonym: "O=[Cr](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.3O" RELATED InChI [ChEBI:] xref: MolBase:1204 "MolBase" xref: ChemIDplus:1333-82-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1333-82-0 "CAS Registry Number" xref: Gmelin:15491 "Gmelin Registry Number" xref: MolBase:621 "MolBase" is_a: CHEBI:48235 [Term] id: CHEBI:48242 name: dichromium trioxide synonym: "Chrom(III)-oxid" RELATED [ChEBI:] synonym: "chromia" RELATED [ChemIDplus:] synonym: "chromium sesquioxide" RELATED [ChemIDplus:] synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(III) sesquioxide" RELATED [ChemIDplus:] synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "green chromium oxide" RELATED [ChemIDplus:] synonym: "green oxide of chromium" RELATED [ChemIDplus:] synonym: "Cr2O3" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]O[Cr]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Cr.3O" RELATED InChI [ChEBI:] xref: Gmelin:11116 "Gmelin Registry Number" xref: ChemIDplus:1308-38-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1308-38-9 "CAS Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:48263 name: chromium dioxide synonym: "Chrom(IV)-oxid" RELATED [ChEBI:] synonym: "Chromdioxid" RELATED [ChEBI:] synonym: "CrO2" RELATED [IUPAC:] synonym: "chromium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(4+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chromium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "CrO2" RELATED FORMULA [ChEBI:] synonym: "O=[Cr]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.2O" RELATED InChI [ChEBI:] xref: ChemIDplus:12018-01-8 "CAS Registry Number" xref: NIST Chemistry WebBook:12018-01-8 "CAS Registry Number" xref: Gmelin:18391 "Gmelin Registry Number" is_a: CHEBI:48235 [Term] id: CHEBI:30728 name: triamminediperoxidochromium synonym: "mer-[Cr(NH3)3(O2)2]" RELATED [MolBase:] synonym: "triamminediperoxidochromium" EXACT IUPAC_NAME [IUPAC:] synonym: "CrH9N3O4" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2" RELATED InChI [ChEBI:] xref: Gmelin:130836 "Gmelin Registry Number" xref: MolBase:883 "MolBase" is_a: CHEBI:35403 [Term] id: CHEBI:25370 name: molybdenum molecular entities synonym: "molybdenum compounds" RELATED [ChEBI:] synonym: "molybdenum molecular entity" RELATED [ChEBI:] is_a: CHEBI:33741 [Term] id: CHEBI:35202 name: molybdenum coordination entities synonym: "molybdenum coordination compounds" RELATED [ChEBI:] synonym: "molybdenum coordination entity" RELATED [ChEBI:] is_a: CHEBI:25370 is_a: CHEBI:33861 [Term] id: CHEBI:30667 name: tetraperoxidomolybdate(2-) synonym: "[Mo(O2)4](2-)" RELATED [MolBase:] synonym: "tetraperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO8" RELATED FORMULA [ChEBI:] synonym: "O1O[Mo--]123456OO2.O3O4.O5O6" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.4O2/c;4*1-2/q+6;4*-2" RELATED InChI [ChEBI:] xref: Gmelin:27039 "Gmelin Registry Number" xref: MolBase:896 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30696 name: trichloridooxidomolybdenum synonym: "O=MoCl3" RELATED [ChEBI:] synonym: "[MoCl3O]" RELATED [MolBase:] synonym: "trichloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridooxidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3MoO" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Mo.O/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] xref: MolBase:1411 "MolBase" xref: Gmelin:25938 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30695 name: trichloridonitridomolybdenum synonym: "N#MoCl3" RELATED [ChEBI:] synonym: "[MoCl3N]" RELATED [MolBase:] synonym: "trichloridonitridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridonitridomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3MoN" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Mo.N/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] xref: MolBase:1359 "MolBase" xref: Gmelin:81953 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30713 name: trichloridoselenidomolybdenum synonym: "Se=MoCl3" RELATED [ChEBI:] synonym: "[MoCl3Se]" RELATED [MolBase:] synonym: "trichloridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoselenidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3MoSe" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3" RELATED InChI [ChEBI:] xref: MolBase:1395 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30699 name: tetrachlorodioxomolybdate(2-) synonym: "[MoCl4O2](2-)" RELATED [MolBase:] synonym: "tetrachloridodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachlorodioxomolybdate(2-)" EXACT [IUPAC:] synonym: "Cl4MoO2" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo--](Cl)(Cl)(Cl)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4/f4Cl.Mo.2O/h4*1h;;;/q4*-1;m;;" RELATED InChI [ChEBI:] xref: Gmelin:101356 "Gmelin Registry Number" xref: MolBase:1525 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:21437 name: molybdenum cofactor def: "The molybdenum complex of the molybdopterin prosthetic group (ligand)." [] synonym: "Mo-molybdopterin cofactors" RELATED [ChEBI:] synonym: "Molybdenum cofactor" EXACT [ChemIDplus:] synonym: "molybdenum cofactor" EXACT IUPAC_NAME [IUPAC:] xref: ChemIDplus:73508-07-3 "CAS Registry Number" is_a: CHEBI:25372 is_a: CHEBI:35202 [Term] id: CHEBI:30409 name: iron-sulfur-molybdenum cofactor synonym: "Fe-Mo cofactor" RELATED [UniProt:] synonym: "FeMoco" RELATED [COMe:] synonym: "iron-molybdenum cofactor" RELATED [UniProt:] synonym: "C7H6Fe7MoNO7S9" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)[S]4[Fe]56S[Fe]78[S]9[Fe]%10[S]7[Fe]%11%12S[Fe]%13([S]25)[S]3[Fe]4%14S[Fe]9([S]%10%11)[N]68%12%13%14" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9O7.7Fe.Mo.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3/fC7H6O7.7Fe.Mo.N.9S/q-4;;;;;;;;m;;;;;;;;;;" RELATED InChI [ChEBI:] xref: COMe:MOL000083 "COMe" is_a: CHEBI:35202 [Term] id: CHEBI:48796 name: iron-sulfur-molybdenum cluster alt_id: CHEBI:35234 alt_id: CHEBI:48794 synonym: "S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Fe](S[Fe]8[S]2[Fe]3[S]48)[S]5[Mo]67" RELATED SMILES [ChEBI:] synonym: "InChI=1/7Fe.Mo.9S" RELATED InChI [ChEBI:] is_a: CHEBI:30408 relationship: is_part_of CHEBI:30409 [Term] id: CHEBI:36267 name: molybdenum oxoacids synonym: "molybdenum oxoacid" RELATED [ChEBI:] synonym: "oxoacids of molybdenum" RELATED [ChEBI:] is_a: CHEBI:36265 is_a: CHEBI:35202 [Term] id: CHEBI:25371 name: molybdic acid synonym: "H2MoO4" RELATED [ChEBI:] synonym: "[MoO2(OH)2]" RELATED [ChEBI:] synonym: "dihydroxidodioxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdic acid" EXACT [NIST Chemistry WebBook:] synonym: "molybdic(VI) acid" RELATED [ChemIDplus:] synonym: "H2MoO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMo.2HO.2O/h;2*1h;;/qm;2*-1;;" RELATED InChI [ChEBI:] xref: Gmelin:26071 "Gmelin Registry Number" xref: ChemIDplus:7782-91-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7782-91-4 "CAS Registry Number" relationship: is_conjugate_acid_of CHEBI:36263 is_a: CHEBI:36267 [Term] id: CHEBI:36266 name: dimolybdic acid synonym: "mu-oxido-bis(hydroxidodioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Mo2O7" RELATED [IUPAC:] synonym: "[(HO)Mo(O)2OMo(O)2(OH)]" RELATED [ChEBI:] synonym: "dihydrogen(heptaoxidodimolybdate)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2Mo2O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Mo.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36267 relationship: is_conjugate_acid_of CHEBI:36268 [Term] id: CHEBI:30700 name: aquapentachloridomolybdate(2-) synonym: "[MoCl5(OH2)](2-)" RELATED [MolBase:] synonym: "aquapentachloridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "aquapentachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl5H2MoO" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5/f5Cl.Mo.H2O/h5*1h;;/q5*-1;m;" RELATED InChI [ChEBI:] xref: Gmelin:184961 "Gmelin Registry Number" xref: MolBase:549 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30643 name: heptacyanomolybdate(5-) synonym: "[Mo(CN)7](5-)" RELATED [MolBase:] synonym: "heptacyanidomolybdate(5-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-5" RELATED InChI [ChEBI:] xref: MolBase:284 "MolBase" xref: Gmelin:815456 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30642 name: heptacyanomolybdate(4-) synonym: "[Mo(CN)7](4-)" RELATED [MolBase:] synonym: "heptacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7MoN7" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] xref: MolBase:319 "MolBase" xref: Gmelin:815457 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30694 name: trans-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum synonym: "(OC-6-11)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:] synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:] synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c2ccccc2)([P-](C)(C)c3ccccc3)[P-](C)(C)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:] xref: Gmelin:161358 "Gmelin Registry Number" xref: MolBase:736 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30693 name: cis-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum synonym: "(OC-6-22)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[Mo(N2)2(PMe2Ph)4]" RELATED [MolBase:] synonym: "C32H44MoN4P4" RELATED FORMULA [ChEBI:] synonym: "C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c2ccccc2)([P-](C)(C)c3ccccc3)[P-](C)(C)c4ccccc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;" RELATED InChI [ChEBI:] xref: Gmelin:161357 "Gmelin Registry Number" xref: MolBase:731 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30703 name: tetrathiomolybdate(2-) synonym: "(T-4)-tetrathioxomolybdate(2-)" RELATED [ChemIDplus:] synonym: "[MoS4](2-)" RELATED [MolBase:] synonym: "tetrasulfidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasulfidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrathiomolybdate" RELATED [ChemIDplus:] synonym: "tetrathiomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrathioxomolybdate(2-)" RELATED [ChemIDplus:] synonym: "thiomolybdate" RELATED [ChemIDplus:] synonym: "MoS4" RELATED FORMULA [ChEBI:] synonym: "[S-][Mo]([S-])(=S)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.4S/q;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:16330-92-0 "CAS Registry Number" xref: Gmelin:2452 "Gmelin Registry Number" xref: MolBase:788 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:37775 name: molybdenum oxides is_a: CHEBI:35202 [Term] id: CHEBI:37772 name: nonaoxidotrimolybdenum synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O6(mu-O)3]" RELATED [ChEBI:] synonym: "[Mo3O9]" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trimolybdenum nonaoxide" RELATED [NIST Chemistry WebBook:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Mo.9O" RELATED InChI [ChEBI:] xref: Gmelin:102390 "Gmelin Registry Number" xref: NIST Chemistry WebBook:12163-83-6 "CAS Registry Number" is_a: CHEBI:37775 [Term] id: CHEBI:37774 name: cyclo-nonaoxidotrimolybdate(2-) synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "[Mo3O9](2-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;2*-1" RELATED InChI [ChEBI:] xref: Gmelin:2426764 "Gmelin Registry Number" is_a: CHEBI:37775 is_a: CHEBI:33660 [Term] id: CHEBI:37776 name: cyclo-nonaoxidotrimolybdate(1-) synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Mo3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "[Mo3O9](-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo3O9" RELATED FORMULA [ChEBI:] synonym: "[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;;-1" RELATED InChI [ChEBI:] xref: Gmelin:2426765 "Gmelin Registry Number" is_a: CHEBI:37775 is_a: CHEBI:33660 [Term] id: CHEBI:30627 name: molybdenum trioxide synonym: "MoO3" RELATED [IUPAC:] synonym: "[MoO3]" RELATED [MolBase:] synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "MoO3" RELATED FORMULA [ChEBI:] synonym: "O=[Mo](=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.3O" RELATED InChI [ChEBI:] xref: Gmelin:100822 "Gmelin Registry Number" xref: NIST Chemistry WebBook:1313-27-5 "CAS Registry Number" xref: MolBase:526 "MolBase" is_a: CHEBI:37775 [Term] id: CHEBI:48241 name: molybdenum halides is_a: CHEBI:35202 [Term] id: CHEBI:30712 name: molybdenum tetrafluoride synonym: "MoF4" RELATED [IUPAC:] synonym: "[MoF4]" RELATED [MolBase:] synonym: "molybdenum tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mo/h4*1H;/q;;;;+4/p-4/f4F.Mo/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:2153 "Gmelin Registry Number" xref: NIST Chemistry WebBook:23412-45-5 "CAS Registry Number" xref: MolBase:417 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30626 name: molybdenum trichloride synonym: "MoCl3" RELATED [IUPAC:] synonym: "[MoCl3]" RELATED [MolBase:] synonym: "molybdenum trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloromolybdenum" RELATED [ChemIDplus:] synonym: "Cl3Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Mo/h3*1H;/q;;;+3/p-3/f3Cl.Mo/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:13478-18-7 "CAS Registry Number" xref: MolBase:1358 "MolBase" xref: Gmelin:1761 "Gmelin Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30625 name: molybdenum trifluoride synonym: "MoF3" RELATED [IUPAC:] synonym: "[MoF3]" RELATED [MolBase:] synonym: "molybdenum trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F3Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Mo/h3*1H;/q;;;+3/p-3/f3F.Mo/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:100825 "Gmelin Registry Number" xref: NIST Chemistry WebBook:20193-58-2 "CAS Registry Number" xref: MolBase:418 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30711 name: molybdenum pentafluoride synonym: "MoF5" RELATED [IUPAC:] synonym: "[MoF5]" RELATED [MolBase:] synonym: "molybdenum pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) fluoride" RELATED [IUPAC:] synonym: "F5Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/5FH.Mo/h5*1H;/q;;;;;+5/p-5" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13819-84-6 "CAS Registry Number" xref: Gmelin:2499 "Gmelin Registry Number" xref: MolBase:416 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30635 name: molybdenum pentachloride synonym: "MoCl5" RELATED [IUPAC:] synonym: "[MoCl5]" RELATED [MolBase:] synonym: "molybdenum pentachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(5+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(V) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "pentachloromolybdenum" RELATED [ChemIDplus:] synonym: "Cl5Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/5ClH.Mo/h5*1H;/q;;;;;+5/p-5/f5Cl.Mo/h5*1h;/q5*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:10241-05-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10241-05-1 "CAS Registry Number" xref: Gmelin:2604 "Gmelin Registry Number" xref: MolBase:309 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30708 name: molybdenum hexafluoride synonym: "MoF6" RELATED [IUPAC:] synonym: "[MoF6]" RELATED [MolBase:] synonym: "hexafluoromolybdenum" RELATED [NIST Chemistry WebBook:] synonym: "molybdenum hexafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(6+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(VI) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+6/p-6/f6F.Mo/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:202 "MolBase" xref: Gmelin:2674 "Gmelin Registry Number" xref: ChemIDplus:7783-77-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7783-77-9 "CAS Registry Number" is_a: CHEBI:48241 [Term] id: CHEBI:30634 name: molybdenum tetrachloride synonym: "MoCl4" RELATED [IUPAC:] synonym: "[MoCl4]" RELATED [MolBase:] synonym: "molybdenum tetrachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(4+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum(IV) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Mo/h4*1H;/q;;;;+4/p-4/f4Cl.Mo/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:13320-71-3 "CAS Registry Number" xref: NIST Chemistry WebBook:13320-71-3 "CAS Registry Number" xref: Gmelin:2465 "Gmelin Registry Number" xref: MolBase:517 "MolBase" is_a: CHEBI:48241 [Term] id: CHEBI:30645 name: octacyanomolybdate(3-) synonym: "[Mo(CN)8](3-)" RELATED [MolBase:] synonym: "octacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] xref: Gmelin:143770 "Gmelin Registry Number" xref: MolBase:156 "MolBase" xref: Gmelin:83854 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30639 name: hexacyanomolybdate(3-) synonym: "[Mo(CN)6](3-)" RELATED [MolBase:] synonym: "hexacyanidomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] xref: MolBase:323 "MolBase" xref: Gmelin:815243 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30644 name: octacyanomolybdate(4-) synonym: "[Mo(CN)8](4-)" RELATED [MolBase:] synonym: "octacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8MoN8" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] xref: MolBase:152 "MolBase" xref: Gmelin:83852 "Gmelin Registry Number" xref: Gmelin:83853 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30698 name: tetrachloridooxidomolybdenum synonym: "O=MoCl4" RELATED [ChEBI:] synonym: "[MoCl4O]" RELATED [MolBase:] synonym: "tetrachloridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4MoO" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] xref: MolBase:1524 "MolBase" xref: Gmelin:82276 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30718 name: trans-bis(dinitrogen)bis(dppe)molybdenum synonym: "(OC-6-11)-bis(dinitrogen)bis[ethane-1,2-diylbis(diphenylphosphane)]molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-[Mo(N2)2Dppe2]" RELATED [MolBase:] synonym: "trans-[Mo(dppe)2(N2)2]" RELATED [IUPAC:] synonym: "C52H48MoN4P4" RELATED FORMULA [ChEBI:] synonym: "N#[N][Mo+4]123([N]#N)[P-](CC[P-]1(c4ccccc4)c5ccccc5)(c6ccccc6)c7ccccc7.C(C[P-]2(c8ccccc8)c9ccccc9)[P-]3(c%10ccccc%10)c%11ccccc%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C26H24P2.Mo.2N2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;2*1-2/h2*1-20H,21-22H2;;;" RELATED InChI [ChEBI:] xref: Gmelin:59731 "Gmelin Registry Number" xref: MolBase:747 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30646 name: hexaaquamolybdenum(3+) synonym: "[Mo(OH2)6](3+)" RELATED [MolBase:] synonym: "hexaaquamolybdenum(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquamolybdenum(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12MoO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Mo+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mo.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:49757 "Gmelin Registry Number" xref: MolBase:552 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:30707 name: hexafluoridomolybdate(1-) synonym: "[MoF6](-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridomolybdate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+5/p-6" RELATED InChI [ChEBI:] xref: MolBase:1512 "MolBase" xref: Gmelin:68804 "Gmelin Registry Number" is_a: CHEBI:35202 [Term] id: CHEBI:30705 name: octafluoromolybdate(2-) synonym: "[MoF8](2-)" RELATED [MolBase:] synonym: "octafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoromolybdate(2-)" EXACT [ChEBI:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8/f8F.Mo/h8*1h;/q8*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:327003 "Gmelin Registry Number" xref: MolBase:659 "MolBase" is_a: CHEBI:35202 [Term] id: CHEBI:37237 name: elemental molybdenum is_a: CHEBI:25370 [Term] id: CHEBI:37238 name: dimolybdenum synonym: "dimolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "molybdenum dimer" RELATED [NIST Chemistry WebBook:] synonym: "Mo2" RELATED FORMULA [ChEBI:] synonym: "[Mo]#[Mo]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Mo" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12596-54-2 "CAS Registry Number" xref: Gmelin:25327 "Gmelin Registry Number" is_a: CHEBI:37237 [Term] id: CHEBI:37239 name: molybdenum cations synonym: "molybdenum cation" EXACT IUPAC_NAME [IUPAC:] synonym: "Mo" RELATED FORMULA [ChEBI:] is_a: CHEBI:37237 [Term] id: CHEBI:33742 name: tungsten molecular entities synonym: "tungsten compounds" RELATED [ChEBI:] synonym: "tungsten molecular entity" RELATED [ChEBI:] is_a: CHEBI:33741 [Term] id: CHEBI:35233 name: tungsten coordination entities synonym: "tungsten coordination compounds" RELATED [ChEBI:] synonym: "tungsten coordination entity" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:33742 [Term] id: CHEBI:30522 name: hexamethyltungsten synonym: "Hexamethyl tungsten" RELATED [NIST Chemistry WebBook:] synonym: "[WMe6]" RELATED [MolBase:] synonym: "hexamethyltungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H18W" RELATED FORMULA [ChEBI:] synonym: "C[W](C)(C)(C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CH3.W/h6*1H3;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:36133-73-0 "CAS Registry Number" xref: Gmelin:505585 "Gmelin Registry Number" xref: MolBase:57 "MolBase" is_a: CHEBI:35233 [Term] id: CHEBI:30523 name: octacyanotungstate(3-) synonym: "[W(CN)8](3-)" RELATED [MolBase:] synonym: "octacyanidotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-3" RELATED InChI [ChEBI:] xref: Gmelin:28897 "Gmelin Registry Number" xref: MolBase:449 "MolBase" is_a: CHEBI:35233 [Term] id: CHEBI:30524 name: octacyanotungstate(4-) synonym: "[W(CN)8](4-)" RELATED [MolBase:] synonym: "octacyanidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octacyanidotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8N8W" RELATED FORMULA [ChEBI:] synonym: "N#C[W-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-4" RELATED InChI [ChEBI:] xref: MolBase:124 "MolBase" xref: Gmelin:144178 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:30520 name: octafluorotungstate(2-) synonym: "[WF8](2-)" RELATED [ChEBI:] synonym: "octafluoridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W--](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+6/p-8/f8F.W/h8*1h;/q8*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:533557 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:30519 name: octafluorotungstate(3-) synonym: "[WF8](3-)" RELATED [MolBase:] synonym: "octafluoridotungstate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "F8W" RELATED FORMULA [ChEBI:] synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+5/p-8/f8F.W/h8*1h;/q8*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1570989 "Gmelin Registry Number" xref: MolBase:624 "MolBase" is_a: CHEBI:35233 [Term] id: CHEBI:33481 name: diphosphooctadecatungstate(6-) synonym: "OCTADECATUNGSTENYL DIPHOSPHATE" RELATED [MSDchem:] synonym: "[P2W18O62](6-)" RELATED [IUPAC:] synonym: "[W18O54(PO4)2](6-)" RELATED [IUPAC:] synonym: "diphosphooctadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "diphosphooctadecatungstate(VI)" RELATED [IUPAC:] synonym: "dohexacontaoxido(diphosphorusoctadecatungsten)ate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrapentacontaoxidobis(tetraoxidophosphato)octadecatungstate(6-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O62P2W18" RELATED FORMULA [MSDchem:] synonym: "[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]78(=O)O[W]9(=O)(O2)O[W]%10%11(=O)O[W]%12(=O)(O3)O[W]%13(=O)(O4)O[W]%14(=O)(O5)O[W]%15(=O)(O6)O[W]%16(=O)(O7)O[W]%17%18(=O)O[W](=O)(O9)(O8)O[W](=O)(O%10)(O[W]%19(=O)(O%11)O[W](=O)(O%12)(O%13)O[W](=O)(O%14)(O%15)O[W](=O)(O%19)(O%16)O%17)O%18" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6/f2O4P.54O.18W/q2*-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:33765 "Gmelin Registry Number" xref: MSDchem:WO2 "MSDchem" is_a: CHEBI:35233 is_a: CHEBI:35365 [Term] id: CHEBI:36272 name: tungstic acid synonym: "H2WO4" RELATED [IUPAC:] synonym: "[WO2(OH)2]" RELATED [ChEBI:] synonym: "dihydrogen wolframate" RELATED [ChemIDplus:] synonym: "dihydroxidodioxidotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tungstic(VI) acid" RELATED [ChemIDplus:] synonym: "H2O4W" RELATED FORMULA [ChEBI:] synonym: "[H]O[W](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2/f2HO.2O.W/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7783-03-1 "CAS Registry Number" xref: Gmelin:82224 "Gmelin Registry Number" is_a: CHEBI:35233 relationship: is_conjugate_acid_of CHEBI:36271 [Term] id: CHEBI:37771 name: tungsten hexachloride synonym: "WCl6" RELATED [IUPAC:] synonym: "Wolframhexachlorid" RELATED [ChEBI:] synonym: "[WCl6]" RELATED [MolBase:] synonym: "hexachloridotungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungsten" RELATED [ChemIDplus:] synonym: "tungsten hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(6+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "tungsten(VI) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "wolfram hexachloride" RELATED [NIST Chemistry WebBook:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+6/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:13283-01-7 "CAS Registry Number" xref: NIST Chemistry WebBook:13283-01-7 "CAS Registry Number" xref: Gmelin:2883 "Gmelin Registry Number" xref: MolBase:310 "MolBase" is_a: CHEBI:35233 [Term] id: CHEBI:37800 name: hexachlorotungstate(1-) synonym: "WCl6(-)" RELATED [IUPAC:] synonym: "[WCl6](-)" RELATED [IUPAC:] synonym: "hexachloridotungstate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:] synonym: "hexachlorotungstate(V)" RELATED [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+5/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:325639 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:37801 name: hexachlorotungstate(2-) synonym: "WCl6(2-)" RELATED [IUPAC:] synonym: "[WCl6](2-)" RELATED [MolBase:] synonym: "hexachloridotungstate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridotungstate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachlorotungstate(2-)" EXACT [IUPAC:] synonym: "hexachlorotungstate(IV)" RELATED [IUPAC:] synonym: "Cl6W" RELATED FORMULA [ChEBI:] synonym: "Cl[W--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+4/p-6/f6Cl.W/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1582 "MolBase" xref: Gmelin:325640 "Gmelin Registry Number" is_a: CHEBI:35233 [Term] id: CHEBI:37799 name: tungsten oxides is_a: CHEBI:33742 [Term] id: CHEBI:37791 name: nonaoxidotritungsten synonym: "(WO3)3" RELATED [NIST Chemistry WebBook:] synonym: "cyclo-tri-mu-oxido-tris(dioxidotungsten)" EXACT IUPAC_NAME [IUPAC:] synonym: "W3O9" RELATED [NIST Chemistry WebBook:] synonym: "[W3O6(mu-O)3]" RELATED [ChEBI:] synonym: "[W3O9]" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungsten" EXACT IUPAC_NAME [IUPAC:] synonym: "tritungsten nonaoxide" RELATED [NIST Chemistry WebBook:] synonym: "tungsten oxide" RELATED [NIST Chemistry WebBook:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/9O.3W" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12165-37-6 "CAS Registry Number" xref: Gmelin:534255 "Gmelin Registry Number" is_a: CHEBI:37799 [Term] id: CHEBI:37792 name: cyclo-nonaoxidotritungstate(2-) synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[W3O6(mu-O)3](2-)" RELATED [ChEBI:] synonym: "[W3O9](2-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/9O.3W/q;;;;;;;2*-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:2426763 "Gmelin Registry Number" is_a: CHEBI:33660 is_a: CHEBI:37799 [Term] id: CHEBI:37795 name: cyclo-nonaoxidotritungstate(1-) synonym: "cyclo-tri-mu-oxido-tris(dioxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[W3O6(mu-O)3](-)" RELATED [ChEBI:] synonym: "[W3O9](-)" RELATED [ChEBI:] synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O9W3" RELATED FORMULA [ChEBI:] synonym: "[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" RELATED SMILES [ChEBI:] synonym: "InChI=1/9O.3W/q;;;;;;;;-1;;;" RELATED InChI [ChEBI:] xref: Gmelin:2234376 "Gmelin Registry Number" is_a: CHEBI:33660 is_a: CHEBI:37799 [Term] id: CHEBI:37224 name: seaborgium molecular entities is_a: CHEBI:33741 [Term] id: CHEBI:33743 name: manganese group molecular entities synonym: "manganese group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:25154 name: manganese molecular entities synonym: "manganese compounds" RELATED [ChEBI:] synonym: "manganese molecular entity" RELATED [ChEBI:] is_a: CHEBI:33743 [Term] id: CHEBI:35115 name: elemental manganese is_a: CHEBI:25154 [Term] id: CHEBI:33011 name: manganide synonym: "Mn(-)" RELATED [IUPAC:] synonym: "manganese(1-)" RELATED [ChemIDplus:] synonym: "manganese, ion (Mn1-)" RELATED [ChemIDplus:] synonym: "manganide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "manganide(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn/q-1" RELATED InChI [ChEBI:] xref: Gmelin:174972 "Gmelin Registry Number" xref: ChemIDplus:22325-60-6 "CAS Registry Number" is_a: CHEBI:35115 [Term] id: CHEBI:35154 name: manganese(0) synonym: "Mnn" RELATED [IUPAC:] synonym: "Mn(0)" RELATED [ChEBI:] synonym: "colloidal manganese" RELATED [NIST Chemistry WebBook:] synonym: "manganese" RELATED [IUPAC:] synonym: "manganese(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Mn" RELATED FORMULA [ChEBI:] synonym: "[Mn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7439-96-5 "CAS Registry Number" is_a: CHEBI:35115 [Term] id: CHEBI:35117 name: manganese coordination entities synonym: "manganese coordination compounds" RELATED [ChEBI:] synonym: "manganese coordination entity" RELATED [ChEBI:] is_a: CHEBI:25154 is_a: CHEBI:33861 [Term] id: CHEBI:35116 name: manganese oxoacids synonym: "manganese oxoacid" RELATED [ChEBI:] is_a: CHEBI:35117 [Term] id: CHEBI:35119 name: manganic acid synonym: "H2MnO4" RELATED [IUPAC:] synonym: "Mangansaeure" RELATED [ChEBI:] synonym: "[MnO2(OH)2]" RELATED [IUPAC:] synonym: "dihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydroxidodioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic acid" EXACT [IUPAC:] synonym: "manganic(VI) acid" RELATED [ChEBI:] synonym: "tetraoxomanganic(2-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;" RELATED InChI [ChEBI:] xref: Gmelin:277885 "Gmelin Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:35123 [Term] id: CHEBI:35124 name: permanganic acid synonym: "Uebermangansaeure" RELATED [ChEBI:] synonym: "HMnO4" RELATED [IUPAC:] synonym: "Mangan(VII)-saeure" RELATED [ChEBI:] synonym: "Permangansaeure" RELATED [ChEBI:] synonym: "[MnO3(OH)]" RELATED [IUPAC:] synonym: "hydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxidotrioxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "manganic(VII) acid" RELATED [ChEBI:] synonym: "permanganic acid" EXACT [IUPAC:] synonym: "tetraoxomanganic(1-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "HMnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13465-41-3 "CAS Registry Number" xref: Gmelin:25981 "Gmelin Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:25939 [Term] id: CHEBI:35125 name: hypomanganic acid synonym: "H3MnO4" RELATED [IUPAC:] synonym: "[MnO(OH)3]" RELATED [IUPAC:] synonym: "manganic(V) acid" RELATED [ChEBI:] synonym: "tetraoxomanganic(3-) acid" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidomanganese" EXACT IUPAC_NAME [IUPAC:] synonym: "H3MnO4" RELATED FORMULA [ChEBI:] synonym: "[H]O[Mn](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3/fMn.3HO.O/h;3*1h;/qm;3*-1;" RELATED InChI [ChEBI:] xref: Gmelin:277887 "Gmelin Registry Number" is_a: CHEBI:35116 relationship: is_conjugate_acid_of CHEBI:35126 [Term] id: CHEBI:26865 name: technetium molecular entities synonym: "technetium compounds" RELATED [ChEBI:] synonym: "technetium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33743 [Term] id: CHEBI:37225 name: rhenium molecular entities synonym: "rhenium compounds" RELATED [ChEBI:] synonym: "rhenium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33743 [Term] id: CHEBI:37241 name: rhenium coordination entities synonym: "rhenium coordination compounds" RELATED [ChEBI:] synonym: "rhenium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:37225 [Term] id: CHEBI:49851 name: tricarbonyl(1,10-phenanthroline)rhenium(1+) alt_id: CHEBI:37244 alt_id: CHEBI:49850 synonym: "tricarbonyl(1,10-phenanthroline)rhenium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricarbonyl(1,10-phenanthroline)rhenium(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" RELATED [MSDchem:] synonym: "C15H8N2O3Re" RELATED FORMULA [ChEBI:] synonym: "[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1" RELATED InChI [ChEBI:] xref: Gmelin:153670 "Gmelin Registry Number" xref: MSDchem:REP "MSDchem" is_a: CHEBI:37241 [Term] id: CHEBI:37226 name: bohrium molecular entities is_a: CHEBI:33743 [Term] id: CHEBI:33744 name: iron group molecular entities synonym: "iron group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:24873 name: iron molecular entities synonym: "iron compounds" RELATED [ChEBI:] synonym: "iron molecular entity" RELATED [ChEBI:] is_a: CHEBI:33744 [Term] id: CHEBI:33892 name: iron coordination entities synonym: "iron coordination compounds" RELATED [ChEBI:] synonym: "iron coordination entity" RELATED [ChEBI:] is_a: CHEBI:24873 is_a: CHEBI:33861 [Term] id: CHEBI:30998 name: amminepentacyanoferrate(3-) synonym: "(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)" RELATED [ChemIDplus:] synonym: "[Fe(CN)5(NH3)](3-)" RELATED [MolBase:] synonym: "amminepentacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "amminepentacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "amminepentacyanoferrate(3-)" EXACT [IUPAC:] synonym: "amminepentacyanoferrate(II)" RELATED [IUPAC:] synonym: "C5H3FeN6" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;" RELATED InChI [ChEBI:] xref: ChemIDplus:13717-31-2 "CAS Registry Number" xref: MolBase:242 "MolBase" xref: Gmelin:3760 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:5020 name: ferricyanide synonym: "Ferricyanide" EXACT [KEGG COMPOUND:] synonym: "Hexacyanoferrate III" RELATED [ChemIDplus:] synonym: "Hexacyanoferrate(III)" RELATED [KEGG COMPOUND:] synonym: "Hexazyanoferrat(III)" RELATED [ChEBI:] synonym: "[Fe(CN)6](3-)" RELATED [IUPAC:] synonym: "ferric hexacyanide" RELATED [ChemIDplus:] synonym: "hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanoferrate(3-)" RELATED [IUPAC:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] xref: ChemIDplus:13408-62-3 "CAS Registry Number" xref: KEGG COMPOUND:13408-62-3 "CAS Registry Number" xref: Gmelin:3975 "Gmelin Registry Number" xref: MolBase:79 "MolBase" xref: KEGG COMPOUND:C00324 "KEGG COMPOUND" is_a: CHEBI:33892 relationship: is_part_of CHEBI:36296 [Term] id: CHEBI:5032 name: ferrocyanide synonym: "Ferrocyanide" EXACT [KEGG COMPOUND:] synonym: "Hexacyanoferrate II" RELATED [ChemIDplus:] synonym: "Hexacyanoferrate(II)" RELATED [KEGG COMPOUND:] synonym: "Hexazyanoferrat(II)" RELATED [ChEBI:] synonym: "[Fe(CN)6](4-)" RELATED [IUPAC:] synonym: "hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] xref: ChemIDplus:13408-63-4 "CAS Registry Number" xref: KEGG COMPOUND:13408-63-4 "CAS Registry Number" xref: MolBase:203 "MolBase" xref: Gmelin:3974 "Gmelin Registry Number" xref: KEGG COMPOUND:C01913 "KEGG COMPOUND" is_a: CHEBI:33892 relationship: is_part_of CHEBI:36294 [Term] id: CHEBI:30672 name: ferrocene synonym: "[Fe(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "[FeCp2]" RELATED [MolBase:] synonym: "bis(eta(5)-cyclopentadienyl)iron" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "ferrocene" EXACT [IUPAC:] synonym: "C10H10Fe" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Fe]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:102-54-5 "CAS Registry Number" xref: NIST Chemistry WebBook:102-54-5 "CAS Registry Number" xref: Gmelin:3385 "Gmelin Registry Number" xref: Beilstein:6609436 "Beilstein Registry Number" xref: MolBase:740 "MolBase" is_a: CHEBI:33892 is_a: CHEBI:33963 [Term] id: CHEBI:30674 name: ferrocenecarboxylic acid synonym: "carboxyferrocene" RELATED [IUPAC:] synonym: "ferrocene carboxylic acid" RELATED [NIST Chemistry WebBook:] synonym: "ferrocenecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C11H10FeO2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C12C3C4C5C1[Fe]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1271-42-7 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-42-7 "CAS Registry Number" xref: Gmelin:29055 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:30738 name: ethylferrocene synonym: "ethylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14Fe" RELATED FORMULA [ChEBI:] synonym: "CCC12C3C4C5C1[Fe]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1273-89-8 "CAS Registry Number" xref: NIST Chemistry WebBook:1273-89-8 "CAS Registry Number" xref: Gmelin:28777 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:30739 name: 1,1'-dimethylferrocene synonym: "1,1'-dimethylferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H14Fe" RELATED FORMULA [ChEBI:] synonym: "CC12C3C4C5C1[Fe]23456789C%10C6C7C8(C)C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1291-47-0 "CAS Registry Number" xref: Gmelin:3822 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:30743 name: 1,1'-bis(diphenylphosphanyl)ferrocene synonym: "1,1'-bis(diphenylphosphanyl)ferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "dppf" RELATED [IUPAC:] synonym: "C34H28FeP2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(cc1)P(c2ccccc2)C34C5C6C7C3[Fe]456789%10%11C%12C8C9C%10(C%11%12)P(c%13ccccc%13)c%14ccccc%14" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14H;" RELATED InChI [ChEBI:] xref: Gmelin:24075 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:48793 name: 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid alt_id: CHEBI:48792 alt_id: CHEBI:30673 synonym: "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" RELATED [MSDchem:] synonym: "1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H15FeNO3" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23456789C%10C6C7C8(C9%10)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);" RELATED InChI [ChEBI:] xref: MSDchem:CFC "MSDchem" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:30675 name: (dimethylcarbamoyl)ferrocene synonym: "(dimethylcarbamoyl)ferrocene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H15FeNO" RELATED FORMULA [ChEBI:] synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10NO.C5H5.Fe/c1-9(2)8(10)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,1-2H3;1-5H;" RELATED InChI [ChEBI:] xref: Gmelin:29681 "Gmelin Registry Number" relationship: has_parent_hydride CHEBI:30672 [Term] id: CHEBI:7596 name: nitroprusside synonym: "Nitroferricyanide" RELATED [ChemIDplus:] synonym: "Nitroprusside" EXACT [KEGG COMPOUND:] synonym: "[Fe(CN)5(NO)](2-)" RELATED [IUPAC:] synonym: "pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeN6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:15078-28-1 "CAS Registry Number" xref: KEGG COMPOUND:15078-28-1 "CAS Registry Number" xref: MolBase:329 "MolBase" xref: KEGG COMPOUND:C07269 "KEGG COMPOUND" is_a: CHEBI:33892 [Term] id: CHEBI:30946 name: hexafluoroferrate(3-) synonym: "[FeF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroferrate(3-)" EXACT [IUPAC:] synonym: "F6Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Fe/h6*1H;/q;;;;;;+3/p-6/f6F.Fe/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:275 "MolBase" xref: Gmelin:2786 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30945 name: hexafluoroferrate(4-) synonym: "[FeF6](4-)" RELATED [MolBase:] synonym: "hexafluoridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoroferrate(4-)" EXACT [IUPAC:] synonym: "F6Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-4](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Fe/h6*1H;/q;;;;;;+2/p-6/f6F.Fe/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1441 "MolBase" xref: Gmelin:454401 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30651 name: hexakis(pyridine)iron(2+) synonym: "[Fe(py)6](2+)" RELATED [IUPAC:] synonym: "[FePy6](2+)" RELATED [MolBase:] synonym: "hexakis(pyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(pyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H30FeN6" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Fe++]([N]2=CC=CC=C2)([N]3=CC=CC=C3)([N]4=CC=CC=C4)([N]5=CC=CC=C5)[N]6=CC=CC=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:163407 "Gmelin Registry Number" xref: MolBase:225 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30947 name: pentafluoroferrate(2-) synonym: "[FeF5](2-)" RELATED [MolBase:] synonym: "pentafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoroferrate(2-)" EXACT [IUPAC:] synonym: "F5Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/5FH.Fe/h5*1H;/q;;;;;+3/p-5/f5F.Fe/h5*1h;/q5*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1311 "MolBase" xref: Gmelin:1739376 "Gmelin Registry Number" xref: Gmelin:324223 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30408 name: iron-sulfur clusters alt_id: CHEBI:24878 alt_id: CHEBI:5976 def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." [] synonym: "Fe-S clusters" RELATED [IUBMB:] synonym: "[nFe-xS]" RELATED [IUBMB:] synonym: "iron-sulfur" RELATED [IntEnz:] synonym: "iron-sulfur" RELATED [UniProt:] synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "iron-sulfur clusters" EXACT [ChEBI:] synonym: "Iron-sulfur" RELATED [KEGG COMPOUND:] xref: COMe:BIM000452 "COMe" xref: KEGG COMPOUND:C00824 "KEGG COMPOUND" is_a: CHEBI:33892 relationship: is_part_of CHEBI:35135 is_a: CHEBI:25214 [Term] id: CHEBI:49601 name: di-mu-sulfido-diiron alt_id: CHEBI:49600 alt_id: CHEBI:21134 synonym: "FE2/S2 (INORGANIC) CLUSTER" RELATED [MSDchem:] synonym: "2Fe-2S" RELATED [UniProt:] synonym: "[2Fe-2S] cluster" RELATED [IUBMB:] synonym: "[Fe2S2] cluster" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] xref: MSDchem:FES "MSDchem" xref: COMe:MOL000130 "COMe" is_a: CHEBI:30408 [Term] id: CHEBI:22897 name: bis-L-cysteinyl bis-L-histidino diiron disulfide is_a: CHEBI:49601 [Term] id: CHEBI:26928 name: tetrakis-L-cysteinyl diiron disulfide is_a: CHEBI:49601 [Term] id: CHEBI:33737 name: di-mu-sulfido-diiron(2+) synonym: "[2Fe-2S](2+)" RELATED [IUBMB:] synonym: "[Fe2(mu-S)2](2+)" RELATED [ChEBI:] synonym: "[Fe2S2](2+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-sulfido-diiron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe+]S[Fe+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Fe.2S/q2*+1;;" RELATED InChI [ChEBI:] xref: Gmelin:25647 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:33738 name: di-mu-sulfido-diiron(1+) synonym: "[2Fe-2S](1+)" RELATED [IUBMB:] synonym: "[Fe2(mu-S)2](+)" RELATED [ChEBI:] synonym: "[Fe2S2](+)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "di-mu-sulfido-diiron(II,III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]S[Fe+]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Fe.2S/q;+1;;" RELATED InChI [ChEBI:] xref: Gmelin:1485588 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:33739 name: di-mu-sulfido-diiron(0) synonym: "[Fe2(mu-S)2](0)" RELATED [ChEBI:] synonym: "[Fe2S2](0)" RELATED [ChEBI:] synonym: "di-mu-sulfido-diiron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe2S2" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]S[Fe]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Fe.2S" RELATED InChI [ChEBI:] xref: Gmelin:1780995 "Gmelin Registry Number" is_a: CHEBI:49601 [Term] id: CHEBI:21135 name: Fe3S2 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:27145 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino nickel triiron disulfide trioxide is_a: CHEBI:21135 [Term] id: CHEBI:27144 name: tris-L-cysteinyl L-cysteine persulfido L-glutamato L-histidino L-serinyl nickel triiron disulfide trioxide is_a: CHEBI:21135 [Term] id: CHEBI:21136 name: Fe3S3 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:27149 name: tris-L-cysteinyl triiron trisulfide is_a: CHEBI:21136 [Term] id: CHEBI:21137 name: tri-mu-sulfido-mu3-sulfido-triiron synonym: "4Fe-4S" RELATED [UniProt:] synonym: "FE3-S4 CLUSTER" RELATED [MSDchem:] synonym: "[3Fe-4S] cluster" RELATED [IUBMB:] synonym: "[Fe3S4]" RELATED [ChEBI:] synonym: "[Fe3S4] cluster" RELATED [ChEBI:] synonym: "cuboidal Fe3S4 cluster" RELATED [COMe:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] xref: MSDchem:FS3 "MSDchem" xref: COMe:MOL000132 "COMe" is_a: CHEBI:30408 [Term] id: CHEBI:22896 name: bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27143 name: tris-L-cysteinyl L-aspartato tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27141 name: tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27142 name: tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27147 name: tris-L-cysteinyl L-serinyl tetrairon tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:27148 name: tris-L-cysteinyl triiron tetrasulfide is_a: CHEBI:21137 [Term] id: CHEBI:33740 name: tri-mu-sulfido-mu3-sulfido-triferrate(2-) synonym: "[3Fe-4S](2-)" RELATED [IUBMB:] synonym: "[Fe3S4](2-)" RELATED [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-sulfido-mu3-sulfido-triferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Fe.2H2S.2S/h;;;2*1H2;;/p-2/f3Fe.2HS.2S/h;;;2*1h;;/q;;;2*-1;;" RELATED InChI [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:47402 name: tri-mu-sulfido-mu3-sulfido-triiron(0) alt_id: CHEBI:47401 alt_id: CHEBI:33750 synonym: "[3Fe-4S](0)" RELATED [IUBMB:] synonym: "[Fe3S4](0)" RELATED [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2S[Fe]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Fe.4S" RELATED InChI [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:33751 name: tri-mu-sulfido-mu3-sulfido-triiron(1+) synonym: "[3Fe-4S](+)" RELATED [ChEBI:] synonym: "[3Fe-4S](1+)" RELATED [IUBMB:] synonym: "[Fe3S4](+)" RELATED [ChEBI:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tri-mu-sulfido-mu3-sulfido-triiron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe3S4" RELATED FORMULA [ChEBI:] synonym: "S1[Fe]2S[Fe+]3S[Fe]1[S]23" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Fe.4S/q;;+1;;;;" RELATED InChI [ChEBI:] is_a: CHEBI:21137 [Term] id: CHEBI:21138 name: Fe4S2 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:27146 name: tris-L-cysteinyl L-cysteine persulfido bis-L-glutamato L-histidino tetrairon disulfide trioxide is_a: CHEBI:21138 [Term] id: CHEBI:49883 name: tetra-mu3-sulfido-tetrairon alt_id: CHEBI:49880 alt_id: CHEBI:21139 synonym: "IRON/SULFUR CLUSTER" RELATED [MSDchem:] synonym: "4Fe-4S" RELATED [UniProt:] synonym: "[4Fe-4S] cluster" RELATED [IUBMB:] synonym: "[Fe4S4]" RELATED [ChEBI:] synonym: "[Fe4S4] cluster" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] xref: MSDchem:SF4 "MSDchem" xref: MSDchem:FS4 "MSDchem" xref: COMe:MOL000131 "COMe" is_a: CHEBI:30408 [Term] id: CHEBI:26930 name: tetrakis-L-cysteinyl tetrairon tetrasulfide is_a: CHEBI:49883 [Term] id: CHEBI:33725 name: tetra-mu3-sulfido-tetrairon(0) synonym: "Fe4S4" RELATED [IUPAC:] synonym: "[Fe4(mu3-S)4]" RELATED [ChEBI:] synonym: "[Fe4S4](0)" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon" RELATED [IUPAC:] synonym: "tetra-mu3-sulfido-tetrairon(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Fe.4S" RELATED InChI [ChEBI:] xref: Gmelin:1042759 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33723 name: tetra-mu3-sulfido-tetrairon(1+) synonym: "Fe4S4(+)" RELATED [IUPAC:] synonym: "[4Fe-4S](1+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](+)" RELATED [ChEBI:] synonym: "[Fe4S4](+)" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe+]45" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Fe.4S/q;;;+1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:101580 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33722 name: tetra-mu3-sulfido-tetrairon(2+) synonym: "Fe4S4(2+)" RELATED [IUPAC:] synonym: "[4Fe-4S](2+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](2+)" RELATED [ChEBI:] synonym: "[Fe4S4](2+)" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe]1[S]5[Fe+]2[S]3[Fe+]45" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Fe.4S/q;;2*+1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:82631 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:33724 name: tetra-mu3-sulfido-tetrairon(3+) synonym: "Fe4S4(3+)" RELATED [IUPAC:] synonym: "[4Fe-4S](3+)" RELATED [IUBMB:] synonym: "[Fe4(mu3-S)4](3+)" RELATED [ChEBI:] synonym: "[Fe4S4](3+)" RELATED [ChEBI:] synonym: "tetra-mu3-sulfido-tetrairon(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe4S4" RELATED FORMULA [ChEBI:] synonym: "[S]12[Fe]3[S]4[Fe+]1[S]5[Fe+]2[S]3[Fe+]45" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Fe.4S/q;3*+1;;;;" RELATED InChI [ChEBI:] xref: Gmelin:101581 "Gmelin Registry Number" is_a: CHEBI:49883 [Term] id: CHEBI:21140 name: Fe4S5 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:25884 name: pentakis-L-cysteinyl L-histidino nickel tetrairon pentasulfide is_a: CHEBI:21140 [Term] id: CHEBI:21141 name: Fe6S6 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:24563 name: hexakis-L-cysteinyl hexairon hexasulfide is_a: CHEBI:21141 [Term] id: CHEBI:21142 name: Fe7S9 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:21277 name: L-cysteinyl-L-histidino-homocitryl molybdenum heptairon nonasulfide is_a: CHEBI:21142 [Term] id: CHEBI:21143 name: Fe8S7 iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:24562 name: hexakis-L-cysteinyl L-serinyl octairon heptasulfide is_a: CHEBI:21143 [Term] id: CHEBI:21144 name: FeS iron-sulfur clusters is_a: CHEBI:30408 [Term] id: CHEBI:26929 name: tetrakis-L-cysteinyl iron is_a: CHEBI:21144 [Term] id: CHEBI:30992 name: ferrate(2-) synonym: "FeO4(2-)" RELATED [IUPAC:] synonym: "[FeO4](2-)" RELATED [MolBase:] synonym: "ferrate(VI)" RELATED [ChEBI:] synonym: "tetraoxidoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoferrate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeO4" RELATED FORMULA [ChEBI:] synonym: "[O-][Fe]([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.4O/q;;;2*-1" RELATED InChI [ChEBI:] xref: MolBase:18 "MolBase" xref: Gmelin:2055 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30993 name: ferrate(3-) synonym: "FeO4(3-)" RELATED [IUPAC:] synonym: "[FeO4](3-)" RELATED [ChEBI:] synonym: "ferrate(V)" RELATED [ChEBI:] synonym: "tetraoxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraoxidoferrate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeO4" RELATED FORMULA [Beilstein:] synonym: "[O-][Fe]([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.4O/q;;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:2054 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30649 name: hexahydroxidoferrate(3-) synonym: "[Fe(OH)6](3-)" RELATED [MolBase:] synonym: "hexahydroxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroxidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH6O6" RELATED FORMULA [ChEBI:] synonym: "O[Fe-3](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6/fFe.6HO/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: Gmelin:2039597 "Gmelin Registry Number" xref: MolBase:295 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30812 name: iron dichloride synonym: "FeCl2" RELATED [IUPAC:] synonym: "[FeCl2]" RELATED [MolBase:] synonym: "ferrous chloride" RELATED [ChemIDplus:] synonym: "iron dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl2Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Fe/h2*1H;/q;;+2/p-2/f2Cl.Fe/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:1398 "Gmelin Registry Number" xref: MolBase:315 "MolBase" xref: ChemIDplus:7758-94-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7758-94-3 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30808 name: iron trichloride synonym: "FeCl3" RELATED [IUPAC:] synonym: "[FeCl3]" RELATED [MolBase:] synonym: "ferric chloride" RELATED [NIST Chemistry WebBook:] synonym: "iron trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Fe/h3*1H;/q;;;+3/p-3/f3Cl.Fe/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1292 "MolBase" xref: Gmelin:1903 "Gmelin Registry Number" xref: ChemIDplus:7705-08-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7705-08-0 "CAS Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30729 name: ethylenediaminetetraacetatoferrate(1-) synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(III)-Edta" RELATED [ChemIDplus:] synonym: "Iron(III)-edta" RELATED [ChemIDplus:] synonym: "[Fe(edta)](-)" RELATED [IUPAC:] synonym: "[FeEdta](-)" RELATED [MolBase:] synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4" RELATED InChI [ChEBI:] xref: ChemIDplus:15275-07-7 "CAS Registry Number" xref: Gmelin:34053 "Gmelin Registry Number" xref: MolBase:760 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30730 name: ethylenediaminetetraacetatoferrate(2-) synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe(II)-Edta" RELATED [ChemIDplus:] synonym: "Iron(II)-edta" RELATED [ChemIDplus:] synonym: "[Fe(edta)](2-)" RELATED [IUPAC:] synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:] synonym: "[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4/fC10H12N2O8.Fe/q-4;m" RELATED InChI [ChEBI:] xref: ChemIDplus:15651-72-6 "CAS Registry Number" xref: Gmelin:32930 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30809 name: tetraaquadicyanoiron synonym: "[Fe(CN)2(OH2)4]" RELATED [MolBase:] synonym: "tetraaquadicyanidoiron" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaquadicyanidoiron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H8FeN2O4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe](C#N)(C#N)([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CN.Fe.4H2O/c2*1-2;;;;;/h;;;4*1H2" RELATED InChI [ChEBI:] xref: MolBase:146 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30733 name: tetrakis(thiocyanato)ferrate(1-) synonym: "[Fe(SCN)4](-)" RELATED [MolBase:] synonym: "tetrakis(thiocyanato)ferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)ferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Fe-](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+3/p-4/f4CNS.Fe/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:329971 "Gmelin Registry Number" xref: MolBase:349 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:30732 name: tetrakis(thiocyanato)ferrate(2-) synonym: "[Fe(SCN)4](2-)" RELATED [MolBase:] synonym: "tetrakis(thiocyanato)ferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)ferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Fe--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4/f4CNS.Fe/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:329970 "Gmelin Registry Number" xref: MolBase:330 "MolBase" is_a: CHEBI:33892 [Term] id: CHEBI:36295 name: hexacyanoferrate salts synonym: "hexacyanoferrate salt" RELATED [ChEBI:] synonym: "hexacyanoferrates" RELATED [ChEBI:] is_a: CHEBI:33892 [Term] id: CHEBI:36294 name: hexacyanoferrate(4-) salts synonym: "ferrocyanide salts" RELATED [ChEBI:] synonym: "ferrocyanides" RELATED [ChEBI:] synonym: "hexacyanoferrate(4-) salt" RELATED [ChEBI:] is_a: CHEBI:36295 [Term] id: CHEBI:30069 name: ferric ferrocyanide synonym: "Berliner Blau" RELATED [ChEBI:] synonym: "Fe4[Fe(CN)6]3" RELATED [IUPAC:] synonym: "Preussischblau" RELATED [ChEBI:] synonym: "Prussian Blue" RELATED [ChemIDplus:] synonym: "Turnbulls Blau" RELATED [ChEBI:] synonym: "ferric ferrocyanide" EXACT [ChemIDplus:] synonym: "iron(3+) ferrocyanide" RELATED [ChemIDplus:] synonym: "iron(3+) hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(3+) hexacyanoferrate(4-)" RELATED [IUPAC:] synonym: "iron(III) hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) hexacyanoferrate(II)" RELATED [IUPAC:] synonym: "C18Fe7N18" RELATED FORMULA [ChEBI:] synonym: "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3" RELATED InChI [ChEBI:] xref: Gmelin:1093743 "Gmelin Registry Number" xref: ChemIDplus:14038-43-8 "CAS Registry Number" is_a: CHEBI:36294 [Term] id: CHEBI:30061 name: sodium hexacyanoferrate(4-) synonym: "Na4[Fe(CN)6]" RELATED [IUPAC:] synonym: "Natriumhexazyanoferrat(II)" RELATED [ChEBI:] synonym: "sodium ferrocyanide" RELATED [ChemIDplus:] synonym: "sodium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanoferrate(4-)" EXACT [IUPAC:] synonym: "sodium hexacyanoferrate(II)" RELATED [ChemIDplus:] synonym: "tetrasodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrasodium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6FeN6Na4" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:13601-19-9 "CAS Registry Number" is_a: CHEBI:36294 [Term] id: CHEBI:36296 name: hexacyanoferrate(3-) salts synonym: "ferricyanide salts" RELATED [ChEBI:] synonym: "ferricyanides" RELATED [ChEBI:] synonym: "hexacyanoferrate(3-) salt" RELATED [ChEBI:] is_a: CHEBI:36295 [Term] id: CHEBI:30062 name: sodium hexacyanoferrate(3-) synonym: "Na3[Fe(CN)6]" RELATED [IUPAC:] synonym: "Natriumhexazyanoferrat(III)" RELATED [ChEBI:] synonym: "sodium ferricyanide" RELATED [ChemIDplus:] synonym: "sodium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium hexacyanoferrate(3-)" EXACT [IUPAC:] synonym: "sodium hexacyanoferrate(III)" RELATED [IUPAC:] synonym: "trisodium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:] synonym: "trisodium hexacyanoferrate" RELATED [ChemIDplus:] synonym: "C6FeN6Na3" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14217-21-1 "CAS Registry Number" is_a: CHEBI:36296 [Term] id: CHEBI:30979 name: tris(2,2'-bipyridine)iron(2+) synonym: "[Fe(bpy)3](2+)" RELATED [IUPAC:] synonym: "[FeDipy3](2+)" RELATED [MolBase:] synonym: "tris(2,2'-bipyridine)iron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,2'-bipyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Fe++]2456[N]7=CC=CC=C7C8=CC=CC=[N]48.C9=CC=[N]5C(=C9)C%10=[N]6C=CC=C%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] xref: MolBase:38 "MolBase" xref: Gmelin:8534 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30982 name: tris(2,2'-bipyridine)iron(3+) synonym: "[Fe(bpy)3](3+)" RELATED [IUPAC:] synonym: "[FeDipy3](3+)" RELATED [MolBase:] synonym: "tris(2,2'-bipyridine)iron(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(2,2'-bipyridine)iron(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H24FeN6" RELATED FORMULA [Beilstein:] synonym: "C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Fe+3]2456[N]7=CC=CC=C7C8=CC=CC=[N]48.C9=CC=[N]5C(=C9)C%10=[N]6C=CC=C%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3" RELATED InChI [ChEBI:] xref: MolBase:39 "MolBase" xref: Gmelin:8535 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:28199 name: ferrienterobactin(3-) alt_id: CHEBI:21133 alt_id: CHEBI:4993 synonym: "[Fe(ent)](3-)" RELATED [ChEBI:] synonym: "{N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "Fe-enterobactin" RELATED [KEGG COMPOUND:] synonym: "C30H21FeN3O15" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c4cccc5O[Fe-3]67(Oc8cccc(C(=O)N2)c8O6)(Oc9cccc(C(=O)N3)c9O7)Oc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1/fC30H21N3O15.Fe/h34-39h,31-33H;/q-6;m" RELATED InChI [ChEBI:] xref: Gmelin:885856 "Gmelin Registry Number" xref: Gmelin:2494246 "Gmelin Registry Number" xref: KEGG COMPOUND:C06230 "KEGG COMPOUND" is_a: CHEBI:33892 relationship: is_conjugate_base_of CHEBI:38151 [Term] id: CHEBI:38150 name: enterobactin(6-) synonym: "3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "ent(6-)" RELATED [ChEBI:] synonym: "C30H21N3O15" RELATED FORMULA [ChEBI:] synonym: "[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc([O-])c3[O-])NC(=O)c4cccc([O-])c4[O-])c1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1/fC30H21N3O15/h34-39h,31-33H/q-6" RELATED InChI [ChEBI:] xref: Gmelin:2491631 "Gmelin Registry Number" is_a: CHEBI:26672 relationship: is_conjugate_base_of CHEBI:28855 relationship: is_part_of CHEBI:28199 [Term] id: CHEBI:38151 name: ferrienterobactin synonym: "[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c4cccc5O[Fe-3]67(Oc8cccc(C(=O)[NH2+]2)c8O6)(Oc9cccc(C(=O)[NH2+]3)c9O7)Oc45" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1/fC30H24N3O15.Fe/h34-39h,31-33H2;/q-3;m" RELATED InChI [ChEBI:] is_a: CHEBI:33892 relationship: is_conjugate_acid_of CHEBI:28199 [Term] id: CHEBI:39148 name: trichostatin B synonym: "tris[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-(hydroxy-kappaO)-4,6-dimethyl-7-oxohepta-2,4-dienamidato-kappaO]iron" EXACT IUPAC_NAME [IUPAC:] synonym: "C51H63FeN6O9" RELATED FORMULA [ChEBI:] synonym: "C[C@H](\\C=C(C)\\C=C\\C(=O)NO[Fe](ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c2ccc(cc2)N(C)C)C(=O)c3ccc(cc3)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C17H21N2O3.Fe/c3*1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4;/h3*5-11,13H,1-4H3,(H-,18,20,22);/q3*-1;+3/b3*10-5+,12-11+;/t3*13-;/m111./s1/f/h3*18H;" RELATED InChI [ChEBI:] is_a: CHEBI:39146 is_a: CHEBI:33892 [Term] id: CHEBI:30949 name: tetrafluoroferrate(2-) synonym: "[FeF4](2-)" RELATED [MolBase:] synonym: "tetrafluoridoferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(2-)" EXACT [IUPAC:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe--](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Fe/h4*1H;/q;;;;+2/p-4/f4F.Fe/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1137 "MolBase" xref: Gmelin:323879 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:30948 name: tetrafluoroferrate(1-) synonym: "[FeF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoroferrate(1-)" EXACT [IUPAC:] synonym: "F4Fe" RELATED FORMULA [ChEBI:] synonym: "F[Fe-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Fe/h4*1H;/q;;;;+3/p-4/f4F.Fe/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1141 "MolBase" xref: Gmelin:68713 "Gmelin Registry Number" is_a: CHEBI:33892 [Term] id: CHEBI:48997 name: hexaaquairon synonym: "hexaaquairon" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] is_a: CHEBI:33892 [Term] id: CHEBI:30647 name: hexaaquairon(2+) synonym: "[Fe(OH2)6](2+)" RELATED [IUPAC:] synonym: "hexaaquairon(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:15365-81-8 "CAS Registry Number" xref: Gmelin:2756 "Gmelin Registry Number" xref: MolBase:58 "MolBase" is_a: CHEBI:48997 [Term] id: CHEBI:30648 name: hexaaquairon(3+) synonym: "[Fe(OH2)6](3+)" RELATED [MolBase:] synonym: "hexaaquairon(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:2757 "Gmelin Registry Number" xref: MolBase:28 "MolBase" is_a: CHEBI:48997 [Term] id: CHEBI:48998 name: hexaaquairon(1+) synonym: "[Fe(OH2)6](+)" RELATED [IUPAC:] synonym: "hexaaquairon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquairon(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+1;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:1066851 "Gmelin Registry Number" is_a: CHEBI:48997 [Term] id: CHEBI:50133 name: iron hydrides synonym: "iron hydride" RELATED [ChEBI:] is_a: CHEBI:24873 [Term] id: CHEBI:30964 name: hexahydridoferrate(4-) synonym: "[FeH6](4-)" RELATED [MolBase:] synonym: "hexahydridoferrate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "FeH6" RELATED FORMULA [ChEBI:] synonym: "[H][Fe-4]([H])([H])([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.6H/q-4;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:404333 "Gmelin Registry Number" xref: MolBase:558 "MolBase" is_a: CHEBI:50133 [Term] id: CHEBI:35732 name: osmium molecular entities synonym: "osmium compounds" RELATED [ChEBI:] synonym: "osmium molecular entitiy" RELATED [ChEBI:] is_a: CHEBI:33744 [Term] id: CHEBI:35731 name: osmium coordination entities synonym: "osmium coordination compounds" RELATED [ChEBI:] synonym: "osmium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:35732 [Term] id: CHEBI:30792 name: cis-bis(2,2'-bipyridine)dichloridoosmium(1+) synonym: "(OC-6-22)-bis(2,2'-bipyridine)dichloridoosmium(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-[Os(bpy)2Cl2](+)" RELATED [IUPAC:] synonym: "Osmium bis(2,2'-bipyridine)chloride" RELATED [ChemIDplus:] synonym: "C20H16Cl2N4Os" RELATED FORMULA [ChEBI:] synonym: "Cl[Os+]123(Cl)[N]4=CC=CC=C4C5=CC=CC=[N]15.C6=CC=[N]2C(=C6)C7=CC=CC=[N]37" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C10H8N2.2ClH.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*1-8H;2*1H;/q;;;;+3/p-2/f2C10H8N2.2Cl.Os/h;;2*1h;/q;;2*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:387488 "Gmelin Registry Number" xref: Gmelin:62989 "Gmelin Registry Number" xref: ChemIDplus:79982-56-2 "CAS Registry Number" is_a: CHEBI:35731 [Term] id: CHEBI:30681 name: osmocene synonym: "[Os(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)osmium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)osmium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "osmocene" EXACT [IUPAC:] synonym: "C10H10Os" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Os]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1273-81-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1273-81-0 "CAS Registry Number" xref: Gmelin:3752 "Gmelin Registry Number" is_a: CHEBI:33963 is_a: CHEBI:35731 [Term] id: CHEBI:35734 name: ruthenium molecular entities synonym: "ruthenium compounds" RELATED [ChEBI:] synonym: "ruthenium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33744 [Term] id: CHEBI:35733 name: ruthenium coordination entities synonym: "ruthenium coordination compounds" RELATED [ChEBI:] synonym: "ruthenium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:35734 [Term] id: CHEBI:34956 name: ruthenium red synonym: "Ruthenium red" EXACT [KEGG COMPOUND:] synonym: "[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6" RELATED [ChEBI:] synonym: "tetradecaammine dioxotriruthenium hexachloride" RELATED [ChemIDplus:] synonym: "tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6H42N14O2Ru3" RELATED FORMULA [ChEBI:] synonym: "H42N14O2Ru3.6Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N]([H])([H])[Ru](O[Ru]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H])(O[Ru]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/p-6/f6Cl.14H3N.2O.3Ru/h6*1h;;;;;;;;;;;;;;;;;;;/q6*-1;;;;;;;;;;;;;;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:25125-46-6 "CAS Registry Number" xref: KEGG COMPOUND:25125-46-6 "CAS Registry Number" xref: Gmelin:53071 "Gmelin Registry Number" xref: KEGG COMPOUND:C13932 "KEGG COMPOUND" is_a: CHEBI:35733 is_a: CHEBI:38809 [Term] id: CHEBI:30680 name: ruthenocene synonym: "[Ru(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)ruthenium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)ruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "ruthenocene" EXACT [IUPAC:] synonym: "C10H10Ru" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ru]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1287-13-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1287-13-4 "CAS Registry Number" xref: Gmelin:3469 "Gmelin Registry Number" is_a: CHEBI:33963 is_a: CHEBI:35733 [Term] id: CHEBI:36409 name: tris(1,10-phenanthroline)ruthenium(2+) synonym: "tris(1,10-phenanthroline)ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris-(1,10-phenanthroline)ruthenium" RELATED [ChemIDplus:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4567[N]8=CC=Cc9ccc%10C=CC=[N]5c%10c89.C%11=Cc%12ccc%13C=CC=[N]6c%13c%12[N]7=C%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:22873-66-1 "CAS Registry Number" is_a: CHEBI:35733 [Term] id: CHEBI:36410 name: Delta-tris(1,10-phenanthroline)ruthenium(2+) synonym: "(-)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "Delta-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "Delta-tris(1,10-phenanthroline)ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N@@H]4c3c2[N@@H](=C1)[Ru++]4567[N]8=CC=Cc9ccc%10C=CC=[N@@H]5c%10c89.C%11=Cc%12ccc%13C=CC=[N]6c%13c%12[N@H]7=C%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:24162-09-2 "CAS Registry Number" xref: Gmelin:264459 "Gmelin Registry Number" is_a: CHEBI:36409 relationship: is_enantiomer_of CHEBI:36411 [Term] id: CHEBI:36411 name: Lambda-tris(1,10-phenanthroline)ruthenium(2+) synonym: "(+)-tris(1,10-phenanthroline)ruthenium(II)" RELATED [ChemIDplus:] synonym: "Lambda-[Ru(phen)3](2+)" RELATED [IUPAC:] synonym: "Lambda-tris(1,10-phenanthroline)ruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C36H24N6Ru" RELATED FORMULA [ChEBI:] synonym: "C1=Cc2ccc3C=CC=[N@H]4c3c2[N@H](=C1)[Ru++]4567[N]8=CC=Cc9ccc%10C=CC=[N@H]5c%10c89.C%11=Cc%12ccc%13C=CC=[N]6c%13c%12[N@@H]7=C%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:106395 "Gmelin Registry Number" xref: ChemIDplus:19368-51-5 "CAS Registry Number" is_a: CHEBI:36409 relationship: is_enantiomer_of CHEBI:36410 [Term] id: CHEBI:36414 name: hexaammineruthenium(3+) synonym: "RUTHENIUM (III) HEXAAMINE ION" RELATED [MSDchem:] synonym: "[Ru(NH3)6](3+)" RELATED [IUPAC:] synonym: "hexaammineruthenium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaammineruthenium(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] xref: Gmelin:2731 "Gmelin Registry Number" xref: MSDchem:NRU "MSDchem" is_a: CHEBI:35733 [Term] id: CHEBI:36415 name: hexaammineruthenium(2+) synonym: "(OC-6-11)-hexaammineruthenium(2+)" RELATED [ChemIDplus:] synonym: "[Ru(NH3)6](2+)" RELATED [MolBase:] synonym: "hexaammineruthenium(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaammineruthenium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexammineruthenium" RELATED [ChemIDplus:] synonym: "hexammineruthenium(II)" RELATED [ChemIDplus:] synonym: "H18N6Ru" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] xref: ChemIDplus:19052-44-9 "CAS Registry Number" xref: Gmelin:2730 "Gmelin Registry Number" xref: MolBase:375 "MolBase" is_a: CHEBI:35733 [Term] id: CHEBI:37227 name: hassium molecular entities is_a: CHEBI:33744 [Term] id: CHEBI:33745 name: copper group molecular entities synonym: "copper group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:23377 name: copper molecular entities synonym: "copper compounds" RELATED [ChEBI:] synonym: "copper molecular entity" RELATED [ChEBI:] is_a: CHEBI:33745 [Term] id: CHEBI:37403 name: copper coordination entities synonym: "copper coordination compounds" RELATED [ChEBI:] synonym: "copper coordination entity" RELATED [ChEBI:] is_a: CHEBI:33861 is_a: CHEBI:23377 [Term] id: CHEBI:37402 name: (1,4,8,11-tetraazacyclotetradecane)copper(2+) synonym: "(1,4,8,11-tetraazacyclotetradecane)copper(II)" RELATED [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" RELATED [MSDchem:] synonym: "[Cu(cyclam)](2+)" RELATED [IUPAC:] synonym: "C10H24CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] xref: Gmelin:2138513 "Gmelin Registry Number" xref: Gmelin:4354 "Gmelin Registry Number" xref: MSDchem:MM1 "MSDchem" is_a: CHEBI:37403 is_a: CHEBI:37442 [Term] id: CHEBI:23382 name: copper-sulfur clusters def: "A copper-sulfur cluster is a unit comprising two or more copper atoms and bridging sulfur ligand(s)." [] synonym: "copper-sulfur cluster" RELATED [ChEBI:] is_a: CHEBI:25214 is_a: CHEBI:37403 [Term] id: CHEBI:20884 name: tetracopper-sulfur clusters is_a: CHEBI:23382 [Term] id: CHEBI:24514 name: heptakis-L-histidino tetracopper mu4-sulfide hydroxide is_a: CHEBI:20884 [Term] id: CHEBI:33730 name: mu4-sulfido-quadro-tetracopper synonym: "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" RELATED [MSDchem:] synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cu4(mu4-S)" RELATED [COMe:] synonym: "[Cu4(mu4-S)](n+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu]3[Cu]4[Cu]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S" RELATED InChI [ChEBI:] xref: MSDchem:CUZ "MSDchem" xref: COMe:MOL000124 "COMe" is_a: CHEBI:20884 [Term] id: CHEBI:33912 name: mu4-sulfido-quadro-tetracopper(2+) synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](2+)" RELATED [ChEBI:] synonym: "[Cu4S](2+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S/q;;2*+1;" RELATED InChI [ChEBI:] xref: Gmelin:1972543 "Gmelin Registry Number" is_a: CHEBI:33730 [Term] id: CHEBI:33959 name: mu4-sulfido-quadro-tetracopper(3+) synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](3+)" RELATED [ChEBI:] synonym: "[Cu4S](3+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S/q;3*+1;" RELATED InChI [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33960 name: mu4-sulfido-quadro-tetracopper(4+) synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](4+)" RELATED [ChEBI:] synonym: "[Cu4S](4+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S/q4*+1;" RELATED InChI [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33961 name: mu4-sulfido-quadro-tetracopper(5+) synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(5+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](5+)" RELATED [ChEBI:] synonym: "[Cu4S](5+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu+]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S/q3*+1;+2;" RELATED InChI [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:33962 name: mu4-sulfido-quadro-tetracopper(6+) synonym: "mu4-sulfido-quadro-tetracopper(4Cu--Cu)(6+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu4(mu4-S)](6+)" RELATED [ChEBI:] synonym: "[Cu4S](6+)" RELATED [ChEBI:] synonym: "Cu4S" RELATED FORMULA [ChEBI:] synonym: "[Cu+]12[Cu+]3[Cu++]4[Cu++]1S234" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Cu.S/q2*+1;2*+2;" RELATED InChI [ChEBI:] is_a: CHEBI:33730 [Term] id: CHEBI:30055 name: tetrachloridocuprate(2-) synonym: "[CuCl4](2-)" RELATED [MolBase:] synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridocuprate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachlorocuprate(2-)" RELATED [ChEBI:] synonym: "Cl4Cu" RELATED FORMULA [ChEBI:] synonym: "Cl[Cu--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Cu/h4*1H;/q;;;;+2/p-4/f4Cl.Cu/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:2396 "Gmelin Registry Number" xref: MolBase:240 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:49805 name: [5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II) alt_id: CHEBI:37446 alt_id: CHEBI:49803 synonym: "CuTMPyP4" RELATED [ChEBI:] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(4+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin" RELATED [ChEBI:] synonym: "CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN" RELATED [MSDchem:] synonym: "C44H36CuN8" RELATED FORMULA [ChEBI:] synonym: "C[n+]1ccc(cc1)C2=C3C=CC4=C(c5cc[n+](C)cc5)C6=[N]7C(C=C6)=C(c8cc[n+](C)cc8)c9ccc%10C(c%11cc[n+](C)cc%11)=C%12C=CC2=[N]%12[Cu]7(N34)n9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2" RELATED InChI [ChEBI:] xref: Gmelin:1108878 "Gmelin Registry Number" xref: MSDchem:PCU "MSDchem" is_a: CHEBI:37403 [Term] id: CHEBI:30312 name: tetraammineaquacopper(2+) synonym: "[Cu(NH3)4(OH2)](2+)" RELATED [MolBase:] synonym: "tetraammineaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraammineaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CuH14N4O" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Cu++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;" RELATED InChI [ChEBI:] xref: MolBase:977 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:30350 name: [N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+) synonym: "[N,N'-bis(2-amino-kappaN-ethyl)propane-1,3-diamine-kappa(2)N,N]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Cu(2,3,2-tet)](2+)" RELATED [IUPAC:] synonym: "[Cu(C7H20N4)](2+)" RELATED [MolBase:] synonym: "C7H20CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].NCCNCCCNCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2" RELATED InChI [ChEBI:] xref: Gmelin:506815 "Gmelin Registry Number" xref: MolBase:851 "MolBase" is_a: CHEBI:37403 [Term] id: CHEBI:30344 name: hexaaquacopper(2+) synonym: "[Cu(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquacopper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacopper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CuH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Cu++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: MolBase:237 "MolBase" xref: Gmelin:68824 "Gmelin Registry Number" is_a: CHEBI:37403 [Term] id: CHEBI:37404 name: elemental copper is_a: CHEBI:23377 [Term] id: CHEBI:30052 name: copper(0) synonym: "Cun" RELATED [IUPAC:] synonym: "Cu(0)" RELATED [ChEBI:] synonym: "copper" EXACT IUPAC_NAME [IUPAC:] synonym: "copper(0)" EXACT [IUPAC:] synonym: "Cu" RELATED FORMULA [ChEBI:] synonym: "[Cu]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cu" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-50-8 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-50-8 "CAS Registry Number" is_a: CHEBI:37404 [Term] id: CHEBI:33964 name: silver molecular entities synonym: "silver compounds" RELATED [ChEBI:] synonym: "silver molecular entity" RELATED [ChEBI:] is_a: CHEBI:33745 [Term] id: CHEBI:33966 name: elemental silver is_a: CHEBI:33964 [Term] id: CHEBI:9141 name: silver(0) synonym: "Ag" RELATED [KEGG COMPOUND:] synonym: "Agn" RELATED [IUPAC:] synonym: "Ag(0)" RELATED [ChEBI:] synonym: "Argentum" RELATED [KEGG COMPOUND:] synonym: "Silver" RELATED [KEGG COMPOUND:] synonym: "silver" RELATED [IUPAC:] synonym: "silver metal" RELATED [ChemIDplus:] synonym: "silver(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Ag" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Ag]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-22-4 "CAS Registry Number" xref: KEGG COMPOUND:7440-22-4 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-22-4 "CAS Registry Number" xref: KEGG COMPOUND:C06710 "KEGG COMPOUND" is_a: CHEBI:33966 [Term] id: CHEBI:33967 name: silver coordination entities synonym: "silver coordination compounds" RELATED [ChEBI:] synonym: "silver coordination entity" RELATED [ChEBI:] is_a: CHEBI:33964 is_a: CHEBI:33861 [Term] id: CHEBI:30338 name: silver trifluoride synonym: "[AgF3]" RELATED [MolBase:] synonym: "silver trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF3" RELATED FORMULA [ChEBI:] synonym: "F[Ag](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.3FH/h;3*1H/q+3;;;/p-3/fAg.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:100808 "Gmelin Registry Number" xref: MolBase:170 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30342 name: tetraaquasilver(2+) synonym: "[Ag(OH2)4](2+)" RELATED [MolBase:] synonym: "tetraaquasilver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaquasilver(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgH8O4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.4H2O/h;4*1H2/q+2;;;;" RELATED InChI [ChEBI:] xref: MolBase:257 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30343 name: tetrakis(pyridine)silver(2+) synonym: "[Ag(py)4](2+)" RELATED [IUPAC:] synonym: "[AgPy4](2+)" RELATED [MolBase:] synonym: "tetrakis(pyridine)silver(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)silver(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20AgN4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ag++]([N]2=CC=CC=C2)([N]3=CC=CC=C3)[N]4=CC=CC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:232295 "Gmelin Registry Number" xref: Gmelin:351200 "Gmelin Registry Number" xref: MolBase:397 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30532 name: hexafluoroargentate(3-) synonym: "[AgF6](3-)" RELATED [MolBase:] synonym: "hexafluoridoargentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF6" RELATED FORMULA [ChEBI:] synonym: "F[Ag-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.6FH/h;6*1H/q+3;;;;;;/p-6" RELATED InChI [ChEBI:] xref: Gmelin:324949 "Gmelin Registry Number" xref: MolBase:395 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30534 name: tetrakis(thiocyanato)argentate(3-) synonym: "[Ag(SCN)4](3-)" RELATED [MolBase:] synonym: "tetrakis(thiocyanato)argentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)argentate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgC4N4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Ag-3](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4/f4CNS.Ag/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] xref: MolBase:344 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30533 name: tribromoargentate(2-) synonym: "AgBr3(2-)" RELATED [IUPAC:] synonym: "[AgBr3](2-)" RELATED [MolBase:] synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tribromidoargentate(I)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Ag--](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.3BrH/h;3*1H/q+1;;;/p-3/fAg.3Br/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:164286 "Gmelin Registry Number" xref: MolBase:918 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:30339 name: tetrafluoroargentate(1-) synonym: "AgF4(-)" RELATED [IUPAC:] synonym: "[AgF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AgF4" RELATED FORMULA [ChEBI:] synonym: "F[Ag-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.4FH/h;4*1H/q+3;;;;/p-4/fAg.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:324004 "Gmelin Registry Number" xref: MolBase:396 "MolBase" is_a: CHEBI:33967 [Term] id: CHEBI:33968 name: silver salts is_a: CHEBI:33964 [Term] id: CHEBI:32130 name: silver(1+) nitrate synonym: "AgNO3" RELATED [IUPAC:] synonym: "nitric acid silver(I) salt" RELATED [ChemIDplus:] synonym: "silver mononitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver nitrate" RELATED [ChemIDplus:] synonym: "silver(1+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "silver(I) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "AgNO3" RELATED FORMULA [ChEBI:] synonym: "[Ag+].[O-]N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ag.NO3/c;2-1(3)4/q+1;-1" RELATED InChI [ChEBI:] xref: Gmelin:23909 "Gmelin Registry Number" xref: ChemIDplus:7761-88-8 "CAS Registry Number" is_a: CHEBI:33968 [Term] id: CHEBI:33969 name: gold molecular entities synonym: "gold compounds" RELATED [ChEBI:] synonym: "gold molecular entity" RELATED [ChEBI:] is_a: CHEBI:33745 [Term] id: CHEBI:33970 name: elemental gold is_a: CHEBI:33969 [Term] id: CHEBI:30050 name: gold(0) synonym: "Aun" RELATED [IUPAC:] synonym: "Au(0)" RELATED [ChEBI:] synonym: "colloidal gold" RELATED [NIST Chemistry WebBook:] synonym: "gold" EXACT IUPAC_NAME [IUPAC:] synonym: "gold flake" RELATED [NIST Chemistry WebBook:] synonym: "gold leaf" RELATED [NIST Chemistry WebBook:] synonym: "gold(0)" EXACT [IUPAC:] synonym: "Au" RELATED FORMULA [ChEBI:] synonym: "[Au]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7440-57-5 "CAS Registry Number" is_a: CHEBI:33970 [Term] id: CHEBI:33971 name: gold coordination entities synonym: "gold coordination compounds" RELATED [ChEBI:] synonym: "gold coordination entity" RELATED [ChEBI:] is_a: CHEBI:33969 is_a: CHEBI:33861 [Term] id: CHEBI:30337 name: digold hexachloride synonym: "Au2(mu-Cl)2Cl4" RELATED [ChEBI:] synonym: "Cl2Au(mu-Cl)2AuCl2" RELATED [ChEBI:] synonym: "[Au2Cl6]" RELATED [ChEBI:] synonym: "di-mu-chlorido-bis(dichloridogold)" EXACT IUPAC_NAME [IUPAC:] synonym: "digold hexachloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Au2Cl6" RELATED FORMULA [ChEBI:] synonym: "Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4/f2Au.2ClH.4Cl/h;;;;4*1h/q2m;;;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:50338 "Gmelin Registry Number" xref: Gmelin:68948 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30080 name: gold pentafluoride synonym: "AuF5" RELATED [IUPAC:] synonym: "[AuF5]" RELATED [MolBase:] synonym: "gold pentafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(5+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(V) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF5" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.5FH/h;5*1H/q+5;;;;;/p-5" RELATED InChI [ChEBI:] xref: Gmelin:1124345 "Gmelin Registry Number" xref: MolBase:706 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30079 name: gold tribromide synonym: "AuBr3" RELATED [IUPAC:] synonym: "[AuBr3]" RELATED [MolBase:] synonym: "gold tribromide" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "AuBr3" RELATED FORMULA [ChEBI:] synonym: "Br[Au](Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.3BrH/h;3*1H/q+3;;;/p-3/fAu.3Br/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:164245 "Gmelin Registry Number" xref: MolBase:860 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30076 name: gold trichloride synonym: "AuCl3" RELATED [IUPAC:] synonym: "[AuCl3]" RELATED [MolBase:] synonym: "gold trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Au](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.3ClH/h;3*1H/q+3;;;/p-3/fAu.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: MolBase:159 "MolBase" xref: Gmelin:26172 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30077 name: gold trifluoride synonym: "AuF3" RELATED [IUPAC:] synonym: "gold trifluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(3+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(III) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF3" RELATED FORMULA [ChEBI:] synonym: "F[Au](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.3FH/h;3*1H/q+3;;;/p-3/fAu.3F/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14720-21-9 "CAS Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30325 name: tetraamminegold(3+) synonym: "[Au(NH3)4](3+)" RELATED [ChEBI:] synonym: "tetraamminegold(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraamminegold(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12AuN4" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Au+3]([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4H3N/h;4*1H3/q+3;;;;" RELATED InChI [ChEBI:] xref: Gmelin:141916 "Gmelin Registry Number" is_a: CHEBI:33971 [Term] id: CHEBI:30327 name: hexafluoridoaurate(1-) synonym: "[AuF6](-)" RELATED [MolBase:] synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridoaurate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF6" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.6FH/h;6*1H/q+5;;;;;;/p-6/fAu.6F/h;6*1h/qm;6*-1" RELATED InChI [ChEBI:] xref: Gmelin:26780 "Gmelin Registry Number" xref: MolBase:347 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30329 name: tetrabromoaurate(1-) synonym: "[AuBr4](-)" RELATED [MolBase:] synonym: "tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuBr4" RELATED FORMULA [ChEBI:] synonym: "Br[Au-](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4BrH/h;4*1H/q+3;;;;/p-4/fAu.4Br/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:324968 "Gmelin Registry Number" xref: MolBase:52 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30056 name: tetrachloroaurate(1-) synonym: "[AuCl4](-)" RELATED [IUPAC:] synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Au-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4ClH/h;4*1H/q+3;;;;/p-4/fAu.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:164448 "Gmelin Registry Number" xref: Gmelin:68787 "Gmelin Registry Number" xref: MolBase:98 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30324 name: tetracyanoaurate(1-) synonym: "[Au(CN)4](-)" RELATED [MolBase:] synonym: "tetracyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetracyanidoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4AuN4" RELATED FORMULA [ChEBI:] synonym: "N#C[Au-](C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CN.Au/c4*1-2;/q;;;;-1" RELATED InChI [ChEBI:] xref: Gmelin:27109 "Gmelin Registry Number" xref: MolBase:494 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30326 name: tetrafluoroaurate(1-) synonym: "[AuF4](-)" RELATED [MolBase:] synonym: "tetrafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuF4" RELATED FORMULA [ChEBI:] synonym: "F[Au-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4FH/h;4*1H/q+3;;;;/p-4/fAu.4F/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:164436 "Gmelin Registry Number" xref: MolBase:608 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:30328 name: tetranitratoaurate(1-) synonym: "[Au(NO3)4](-)" RELATED [MolBase:] synonym: "[Au(ONO2)4](-)" RELATED [ChEBI:] synonym: "tetranitratoaurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitratoaurate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "AuN4O12" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Au-](ON(=O)=O)(ON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.4NO3/c;4*2-1(3)4/q+3;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:332867 "Gmelin Registry Number" xref: MolBase:830 "MolBase" is_a: CHEBI:33971 [Term] id: CHEBI:33972 name: gold salts is_a: CHEBI:33969 [Term] id: CHEBI:30078 name: gold monochloride synonym: "AuCl" RELATED [IUPAC:] synonym: "Gold chloride" RELATED [NIST Chemistry WebBook:] synonym: "gold monochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(1+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gold(I) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "AuCl" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[Au+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Au.ClH/h;1H/q+1;/p-1/fAu.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10294-29-8 "CAS Registry Number" xref: Gmelin:37814 "Gmelin Registry Number" is_a: CHEBI:33972 [Term] id: CHEBI:37232 name: roentgenium molecular entities is_a: CHEBI:33745 [Term] id: CHEBI:33746 name: vanadium group molecular entities synonym: "vanadium group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:27275 name: vanadium molecular entities synonym: "vanadium compounds" RELATED [ChEBI:] synonym: "vanadium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33746 [Term] id: CHEBI:35166 name: vanadium coordination entities synonym: "vanadium coordination compounds" RELATED [ChEBI:] synonym: "vanadium coordination entity" RELATED [ChEBI:] is_a: CHEBI:27275 is_a: CHEBI:33861 [Term] id: CHEBI:30676 name: vanadocene synonym: "[V(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)vanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)vanadium(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadocene" EXACT [IUPAC:] synonym: "C10H10V" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[V]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:1277-47-0 "CAS Registry Number" xref: Gmelin:3403 "Gmelin Registry Number" is_a: CHEBI:33963 is_a: CHEBI:35166 [Term] id: CHEBI:35200 name: heptacyanovanadate(4-) synonym: "[V(CN)7](4-)" RELATED [MolBase:] synonym: "heptacyanidovanadate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidovanadate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-4" RELATED InChI [ChEBI:] xref: MolBase:73 "MolBase" is_a: CHEBI:35166 [Term] id: CHEBI:35201 name: heptacyanovanadate(2-) synonym: "[V(CN)7](2-)" RELATED [MolBase:] synonym: "heptacyanidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "heptacyanidovanadate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "C7N7V" RELATED FORMULA [ChEBI:] synonym: "N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-2" RELATED InChI [ChEBI:] xref: MolBase:271 "MolBase" is_a: CHEBI:35166 [Term] id: CHEBI:27273 name: vanadic acid synonym: "H3VO4" RELATED [IUPAC:] synonym: "Vanadiumsaeure" RELATED [ChEBI:] synonym: "[VO(OH)3]" RELATED [IUPAC:] synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC:] synonym: "H3O4V" RELATED FORMULA [ChEBI:] synonym: "[H]O[V](=O)(O[H])O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3/f3HO.O.V/h3*1h;;/q3*-1;;m" RELATED InChI [ChEBI:] xref: Gmelin:82029 "Gmelin Registry Number" relationship: is_conjugate_acid_of CHEBI:35169 is_a: CHEBI:36265 is_a: CHEBI:35166 [Term] id: CHEBI:35171 name: elemental vanadium is_a: CHEBI:27275 [Term] id: CHEBI:35170 name: vanadium(0) synonym: "Vn" RELATED [IUPAC:] synonym: "V(0)" RELATED [ChEBI:] synonym: "vanadium" RELATED [IUPAC:] synonym: "vanadium dust" RELATED [ChemIDplus:] synonym: "vanadium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "V" RELATED FORMULA [ChEBI:] synonym: "[V]" RELATED SMILES [ChEBI:] synonym: "InChI=1/V" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-62-2 "CAS Registry Number" is_a: CHEBI:35171 [Term] id: CHEBI:37221 name: niobium molecular entities is_a: CHEBI:33746 [Term] id: CHEBI:37222 name: tantalum molecular entities is_a: CHEBI:33746 [Term] id: CHEBI:37223 name: dubnium molecular entities is_a: CHEBI:33746 [Term] id: CHEBI:33747 name: nickel group molecular entities synonym: "nickel group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:33748 name: nickel molecular entities synonym: "nickel compounds" RELATED [ChEBI:] synonym: "nickel molecular entity" RELATED [ChEBI:] is_a: CHEBI:33747 [Term] id: CHEBI:35438 name: nickel coordination entities synonym: "nickel coordination compounds" RELATED [ChEBI:] synonym: "nickel coordination entity" RELATED [ChEBI:] is_a: CHEBI:33748 [Term] id: CHEBI:35439 name: pentacyanonickelate(3-) synonym: "pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] is_a: CHEBI:35438 [Term] id: CHEBI:30370 name: (TBPY-5)-pentacyanonickelate(3-) synonym: "(TBPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(TBPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] xref: MolBase:26 "MolBase" xref: Gmelin:464742 "Gmelin Registry Number" is_a: CHEBI:35439 [Term] id: CHEBI:30371 name: (SPY-5)-pentacyanonickelate(3-) synonym: "(SPY-5)-pentacyanidonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(SPY-5)-pentacyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(CN)5](3-)" RELATED [MolBase:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni-3](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:] xref: Gmelin:306115 "Gmelin Registry Number" xref: Gmelin:306116 "Gmelin Registry Number" xref: MolBase:969 "MolBase" is_a: CHEBI:35439 [Term] id: CHEBI:30369 name: pentacyanonickelate(2-) synonym: "[Ni(CN)5](2-)" RELATED [IUPAC:] synonym: "pentacyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentacyanidonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5N5Ni" RELATED FORMULA [ChEBI:] synonym: "N#C[Ni--](C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-2" RELATED InChI [ChEBI:] xref: MolBase:65 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30374 name: tetraamminediaquanickel(2+) synonym: "[Ni(NH3)4(OH2)2](2+)" RELATED [MolBase:] synonym: "tetraamminediaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraamminediaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H16N4NiO2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;" RELATED InChI [ChEBI:] xref: Gmelin:430835 "Gmelin Registry Number" xref: MolBase:615 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30379 name: ethylenediaminetetraacetatonickelate(2-) synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "(ethane-1,2-diyldinitrilo)tetraacetatonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "[Ni(edta)](2-)" RELATED [IUPAC:] synonym: "[NiEdta](2-)" RELATED [MolBase:] synonym: "C10H12N2NiO8" RELATED FORMULA [ChEBI:] synonym: "[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4/fC10H12N2O8.Ni/q-4;m" RELATED InChI [ChEBI:] xref: Gmelin:237491 "Gmelin Registry Number" xref: MolBase:525 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30373 name: hexaamminenickel(2+) synonym: "[Ni(NH3)6](2+)" RELATED [IUPAC:] synonym: "hexaamminenickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminenickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H18N6Ni" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H3N.Ni/h6*1H3;/q;;;;;;+2" RELATED InChI [ChEBI:] xref: MolBase:201 "MolBase" xref: Gmelin:49717 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30375 name: hexaaquanickel(2+) synonym: "[Ni(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquanickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquanickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H12NiO6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ni.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:82363 "Gmelin Registry Number" xref: MolBase:96 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30391 name: hexafluoronickelate(3-) synonym: "[NiF6](3-)" RELATED [IUPAC:] synonym: "hexafluoridonickelate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+3/p-6/f6F.Ni/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:130802 "Gmelin Registry Number" xref: MolBase:45 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30390 name: hexafluoronickelate(2-) synonym: "[NiF6](2-)" RELATED [IUPAC:] synonym: "hexafluoridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridonickelate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoronickelate(2-)" EXACT [IUPAC:] synonym: "F6Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+4/p-6/f6F.Ni/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:260526 "Gmelin Registry Number" xref: MolBase:43 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30384 name: dibromobis(triethylphosphane)nickel synonym: "[NiBr2(PEt3)2]" RELATED [MolBase:] synonym: "dibromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "dibromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30Br2NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2/f2C6H15P.2Br.Ni/h;;2*1h;/q;;2*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:201990 "Gmelin Registry Number" xref: Gmelin:219318 "Gmelin Registry Number" xref: MolBase:913 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30679 name: nickelocene synonym: "[Ni(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelocene" EXACT [IUPAC:] synonym: "C10H10Ni" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Ni]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1271-28-9 "CAS Registry Number" xref: NIST Chemistry WebBook:1271-28-9 "CAS Registry Number" xref: Gmelin:3412 "Gmelin Registry Number" is_a: CHEBI:33963 is_a: CHEBI:35438 [Term] id: CHEBI:30380 name: tetraaqua(ethane-1,2-diamine)nickel(2+) synonym: "[Ni(OH2)4En](2+)" RELATED [MolBase:] synonym: "[Ni(en)(OH2)4](2+)" RELATED [IUPAC:] synonym: "tetraaqua(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraaqua(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H16N2NiO4" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;" RELATED InChI [ChEBI:] xref: MolBase:757 "MolBase" xref: Gmelin:82613 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30386 name: tetrabromonickelate(2-) synonym: "[NiBr4](2-)" RELATED [MolBase:] synonym: "tetrabromidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromidonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:] synonym: "Br4Ni" RELATED FORMULA [ChEBI:] synonym: "Br[Ni--](Br)(Br)Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/4BrH.Ni/h4*1H;/q;;;;+2/p-4/f4Br.Ni/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:130693 "Gmelin Registry Number" xref: MolBase:204 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30387 name: tetrachloronickelate(2-) synonym: "[NiCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:] synonym: "Cl4Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Ni/h4*1H;/q;;;;+2/p-4/f4Cl.Ni/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:130614 "Gmelin Registry Number" xref: MolBase:76 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30393 name: tetrakis(pyridine)nickel(2+) synonym: "[Ni(py)4](2+)" RELATED [IUPAC:] synonym: "[NiPy4](2+)" RELATED [MolBase:] synonym: "tetrakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20N4Ni" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]2=CC=CC=C2)([N]3=CC=CC=C3)[N]4=CC=CC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:227590 "Gmelin Registry Number" xref: MolBase:528 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30382 name: tetrakis(trifluorophosphane)nickel synonym: "Tetrakis(trifluorophosphine)nickel" RELATED [ChemIDplus:] synonym: "[Ni(PF3)4]" RELATED [IUPAC:] synonym: "tetrakis(phosphorus trifluoride)nickel" RELATED [NIST Chemistry WebBook:] synonym: "tetrakis(trifluoridophosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(trifluorophosphane)nickel" EXACT [IUPAC:] synonym: "F12NiP4" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)[Ni+4]([P-](F)(F)F)([P-](F)(F)F)[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4F3P.Ni/c4*1-4(2)3;" RELATED InChI [ChEBI:] xref: ChemIDplus:13859-65-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13859-65-9 "CAS Registry Number" xref: Gmelin:143884 "Gmelin Registry Number" xref: MolBase:270 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30385 name: tribromobis(triethylphosphane)nickel synonym: "[NiBr3(PEt3)2]" RELATED [MolBase:] synonym: "tribromidobis(triethylphosphane)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "tribromidobis(triethylphosphorus)nickel" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H30Br3NiP2" RELATED FORMULA [ChEBI:] synonym: "CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3/f2C6H15P.3Br.Ni/h;;3*1h;/q;;3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:219663 "Gmelin Registry Number" xref: MolBase:46 "MolBase" xref: Gmelin:696854 "Gmelin Registry Number" is_a: CHEBI:35438 [Term] id: CHEBI:30388 name: trichloronickelate(1-) synonym: "[NiCl3](-)" RELATED [IUPAC:] synonym: "trichloridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloronickelate(1-)" EXACT [IUPAC:] synonym: "Cl3Ni" RELATED FORMULA [ChEBI:] synonym: "Cl[Ni-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Ni/h3*1H;/q;;;+2/p-3/f3Cl.Ni/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:164168 "Gmelin Registry Number" xref: MolBase:635 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30389 name: trifluoronickelate(1-) synonym: "[NiF3](-)" RELATED [IUPAC:] synonym: "trifluoridonickelate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoronickelate(1-)" EXACT [IUPAC:] synonym: "F3Cl" RELATED FORMULA [ChEBI:] synonym: "F[Ni-](F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/3FH.Ni/h3*1H;/q;;;+2/p-3/f3F.Ni/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:323201 "Gmelin Registry Number" xref: MolBase:636 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:30381 name: tris(ethane-1,2-diamine)nickel(2+) synonym: "[Ni(en)3](2+)" RELATED [IUPAC:] synonym: "[NiEn3](2+)" RELATED [MolBase:] synonym: "tris(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(ethane-1,2-diamine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H24N6Ni" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])CC[N]([H])([H])[Ni++]1234[N]([H])([H])CC[N]2([H])[H].[H][N]3([H])CC[N]4([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:218454 "Gmelin Registry Number" xref: MolBase:269 "MolBase" is_a: CHEBI:35438 [Term] id: CHEBI:38076 name: (1,4,8,11-tetraazacyclotetradecane)nickel(2+) synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" RELATED [MSDchem:] synonym: "[Ni(cyclam)](2+)" RELATED [IUPAC:] synonym: "C10H24N4Ni" RELATED FORMULA [ChEBI:] synonym: "[Ni++].C1CNCCNCCCNCCNC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" RELATED InChI [ChEBI:] xref: Gmelin:331998 "Gmelin Registry Number" xref: Gmelin:51594 "Gmelin Registry Number" xref: Gmelin:54841 "Gmelin Registry Number" xref: MSDchem:MM6 "MSDchem" is_a: CHEBI:37442 is_a: CHEBI:35438 [Term] id: CHEBI:34887 name: nickel dichloride synonym: "NiCl2" RELATED [IUPAC:] synonym: "Nickel chloride" RELATED [KEGG COMPOUND:] synonym: "Nickel(II) chloride" RELATED [KEGG COMPOUND:] synonym: "[NiCl2]" RELATED [IUPAC:] synonym: "nickel dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickelous chloride" RELATED [ChemIDplus:] synonym: "Cl2Ni" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Ni]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Ni/h2*1H;/q;;+2/p-2/f2Cl.Ni/h2*1h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:7718-54-9 "CAS Registry Number" xref: KEGG COMPOUND:7718-54-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7718-54-9 "CAS Registry Number" xref: KEGG COMPOUND:C14711 "KEGG COMPOUND" is_a: CHEBI:35438 [Term] id: CHEBI:33749 name: platinum molecular entities synonym: "platinum compounds" RELATED [ChEBI:] synonym: "platinum molecular entity" RELATED [ChEBI:] is_a: CHEBI:33747 [Term] id: CHEBI:33862 name: platinum coordination entities synonym: "platinum coordination compounds" RELATED [ChEBI:] synonym: "platinum coordination entity" RELATED [ChEBI:] is_a: CHEBI:33749 is_a: CHEBI:33861 [Term] id: CHEBI:30118 name: tetrachloroplatinate(2-) synonym: "[PtCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:] synonym: "Cl4Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Pt/h4*1H;/q;;;;+2/p-4/f4Cl.Pt/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: MolBase:24 "MolBase" xref: Gmelin:49697 "Gmelin Registry Number" is_a: CHEBI:33862 [Term] id: CHEBI:30119 name: hexachloroplatinate(2-) synonym: "[PtCl6](2-)" RELATED [IUPAC:] synonym: "hexachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridoplatinate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloroplatinate(2-)" EXACT [IUPAC:] synonym: "Cl6Pt" RELATED FORMULA [ChEBI:] synonym: "Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6/f6Cl.Pt/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:26710 "Gmelin Registry Number" xref: MolBase:785 "MolBase" is_a: CHEBI:33862 [Term] id: CHEBI:30650 name: diaquatetrahydroxidoplatinum synonym: "Diaquatetrahydroxyplatinum" RELATED [ChemIDplus:] synonym: "[Pt(OH)4(OH2)2]" RELATED [ChEBI:] synonym: "diaquatetrahydroxidoplatinum" EXACT IUPAC_NAME [IUPAC:] synonym: "diaquatetrahydroxidoplatinum(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "H8O6Pt" RELATED FORMULA [ChEBI:] synonym: "[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:] xref: ChemIDplus:52438-26-3 "CAS Registry Number" is_a: CHEBI:33862 [Term] id: CHEBI:31355 name: carboplatin synonym: "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" RELATED [ChemIDplus:] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)" RELATED [ChemIDplus:] synonym: "Carboplatin" EXACT [KEGG DRUG:] synonym: "Paraplatin" RELATED [ChemIDplus:] synonym: "cbdca" RELATED [ChemIDplus:] synonym: "C6H12N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "C6H6O4Pt.2H3N" RELATED FORMULA [KEGG DRUG:] synonym: "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2/fC6H6O4.2H3N.Pt/q-2;;;m" RELATED InChI [ChEBI:] xref: Gmelin:1044703 "Gmelin Registry Number" xref: ChemIDplus:41575-94-4 "CAS Registry Number" xref: KEGG DRUG:41575-94-4 "CAS Registry Number" xref: Gmelin:51428 "Gmelin Registry Number" xref: KEGG DRUG:D01363 "KEGG DRUG" is_a: CHEBI:33862 is_a: CHEBI:25435 is_a: CHEBI:35610 [Term] id: CHEBI:31941 name: oxaliplatin synonym: "(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(SP-4-2-(1R-trans))-(1,2-Cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum" RELATED [ChemIDplus:] synonym: "Oxaliplatin" EXACT [KEGG COMPOUND:] synonym: "C6H14N2.C2O4.Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "C8H14N2O4Pt" RELATED FORMULA [ChEBI:] synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]13OC(=O)C(=O)O3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1/fC6H14N2.C2O4.Pt/q;-2;m" RELATED InChI [ChEBI:] xref: Gmelin:1046012 "Gmelin Registry Number" xref: Gmelin:28892 "Gmelin Registry Number" xref: KEGG COMPOUND:61825-94-3 "CAS Registry Number" xref: ChemIDplus:63121-00-6 "CAS Registry Number" xref: KEGG COMPOUND:C13258 "KEGG COMPOUND" is_a: CHEBI:35610 is_a: CHEBI:33862 is_a: CHEBI:25435 [Term] id: CHEBI:31898 name: nedaplatin synonym: "(SP-4-3)-diammine[(hydroxy-kappaO)acetato(2-)-kappaO]platinum" EXACT IUPAC_NAME [IUPAC:] synonym: "(glycolato-O,O')diammineplatinum(II)" RELATED [ChemIDplus:] synonym: "cis-diammine(glycolato)platinum" RELATED [ChemIDplus:] synonym: "cis-diammine(glycolato)platinum(II)" RELATED [ChemIDplus:] synonym: "Nedaplatin" EXACT [KEGG COMPOUND:] synonym: "C2H8N2O3Pt" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1/fC2H2O3.2H3N.Pt/q-2;;;m" RELATED InChI [ChEBI:] xref: ChemIDplus:95734-82-0 "CAS Registry Number" xref: KEGG COMPOUND:95734-82-0 "CAS Registry Number" xref: KEGG COMPOUND:C12862 "KEGG COMPOUND" xref: KEGG DRUG:D01416 "KEGG DRUG" is_a: CHEBI:33862 [Term] id: CHEBI:49202 name: elemental platinum is_a: CHEBI:33749 [Term] id: CHEBI:33400 name: platinum(0) synonym: "Ptn" RELATED [IUPAC:] synonym: "Pt(0)" RELATED [ChEBI:] synonym: "platinum" RELATED [IUPAC:] synonym: "platinum black" RELATED [NIST Chemistry WebBook:] synonym: "platinum metal" RELATED [NIST Chemistry WebBook:] synonym: "Pt" RELATED FORMULA [ChEBI:] synonym: "[Pt]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Pt" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number" xref: Gmelin:8862 "Gmelin Registry Number" is_a: CHEBI:49202 [Term] id: CHEBI:37230 name: palladium molecular entities is_a: CHEBI:33747 [Term] id: CHEBI:37231 name: darmstadtium molecular entities is_a: CHEBI:33747 [Term] id: CHEBI:33767 name: cobalt group molecular entities synonym: "cobalt group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:33888 name: cobalt molecular entities synonym: "cobalt compounds" RELATED [ChEBI:] synonym: "cobalt molecular entity" RELATED [ChEBI:] is_a: CHEBI:33767 [Term] id: CHEBI:33890 name: cobalt coordination entities synonym: "cobalt coordination compounds" RELATED [ChEBI:] synonym: "cobalt coordination entity" RELATED [ChEBI:] is_a: CHEBI:33888 is_a: CHEBI:33861 [Term] id: CHEBI:30333 name: cobalt trinitrate synonym: "[Co(NO3)3]" RELATED [MolBase:] synonym: "cobalt trinitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(3+) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "cobalt(III) nitrate" EXACT IUPAC_NAME [IUPAC:] synonym: "CoN3O9" RELATED FORMULA [ChEBI:] synonym: "O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.3NO3/c;3*2-1(3)4/q+3;3*-1" RELATED InChI [ChEBI:] xref: Gmelin:37054 "Gmelin Registry Number" xref: MolBase:846 "MolBase" is_a: CHEBI:33890 [Term] id: CHEBI:30678 name: cobaltocene synonym: "[Co(eta(5)-C5H5)2]" RELATED [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)cobalt" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(eta(5)-cyclopentadienyl)cobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "cobaltocene" EXACT [IUPAC:] synonym: "C10H10Co" RELATED FORMULA [ChEBI:] synonym: "C12C3C4C5C1[Co]23456789C%10C6C7C8C9%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;" RELATED InChI [ChEBI:] xref: ChemIDplus:1277-43-6 "CAS Registry Number" xref: NIST Chemistry WebBook:1277-43-6 "CAS Registry Number" xref: Gmelin:3372 "Gmelin Registry Number" is_a: CHEBI:33890 is_a: CHEBI:33963 [Term] id: CHEBI:30330 name: hexaamminecobalt(2+) synonym: "[Co(NH3)6](2+)" RELATED [MolBase:] synonym: "hexaamminecobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminecobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.6H3N/h;6*1H3/q+2;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:2584 "Gmelin Registry Number" xref: MolBase:86 "MolBase" is_a: CHEBI:33890 [Term] id: CHEBI:30027 name: hexaamminecobalt(3+) synonym: "COBALT HEXAMMINE ION" RELATED [MSDchem:] synonym: "[Co(NH3)6](3+)" RELATED [IUPAC:] synonym: "hexaamminecobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaamminecobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoH18N6" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Co+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.6H3N/h;6*1H3/q+3;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:2585 "Gmelin Registry Number" xref: MolBase:80 "MolBase" xref: MSDchem:NCO "MSDchem" is_a: CHEBI:33890 [Term] id: CHEBI:30323 name: hexaaquacobalt(2+) synonym: "[Co(OH2)6](2+)" RELATED [MolBase:] synonym: "hexaaquacobalt(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacobalt(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Co++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.6H2O/h;6*1H2/q+2;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:26589 "Gmelin Registry Number" xref: MolBase:77 "MolBase" is_a: CHEBI:33890 [Term] id: CHEBI:30028 name: hexaaquacobalt(3+) synonym: "COBALT ION,6 WATERS COORDINATED" RELATED [MSDchem:] synonym: "[Co(OH2)6](3+)" RELATED [MolBase:] synonym: "hexaaquacobalt(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexaaquacobalt(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoH12O6" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.6H2O/h;6*1H2/q+3;;;;;;" RELATED InChI [ChEBI:] xref: Gmelin:26590 "Gmelin Registry Number" xref: MolBase:32 "MolBase" xref: MSDchem:OCO "MSDchem" is_a: CHEBI:33890 [Term] id: CHEBI:30331 name: hexacyanocobaltate(3-) synonym: "Hexacyanocobaltate (III)" RELATED [ChemIDplus:] synonym: "[Co(CN)6](3-)" RELATED [MolBase:] synonym: "hexacyanidocobaltate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidocobaltate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6CoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Co/c6*1-2;/q;;;;;;-3" RELATED InChI [ChEBI:] xref: MolBase:109 "MolBase" xref: ChemIDplus:17632-85-8 "CAS Registry Number" xref: Gmelin:3971 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:30054 name: tetrachloridocobaltate(2-) synonym: "[CoCl4](2-)" RELATED [IUPAC:] synonym: "tetrachloridocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Co" RELATED FORMULA [ChEBI:] synonym: "Cl[Co--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Co/h4*1H;/q;;;;+2/p-4/f4Cl.Co/h4*1h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:2386 "Gmelin Registry Number" xref: MolBase:85 "MolBase" is_a: CHEBI:33890 [Term] id: CHEBI:30332 name: tetranitratocobaltate(2-) synonym: "[Co(NO3)4](2-)" RELATED [MolBase:] synonym: "tetranitratocobaltate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitratocobaltate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "CoN4O12" RELATED FORMULA [ChEBI:] synonym: "O=N(=O)O[Co--]12345ON(=O)=[O]1.O=N(O2)=[O]3.O=N(O4)=[O]5" RELATED SMILES [ChEBI:] synonym: "InChI=1/Co.4NO3/c;4*2-1(3)4/q+2;4*-1" RELATED InChI [ChEBI:] xref: MolBase:131 "MolBase" xref: Gmelin:1878154 "Gmelin Registry Number" is_a: CHEBI:33890 [Term] id: CHEBI:35698 name: cobalt salts synonym: "cobalt salt" RELATED [ChEBI:] is_a: CHEBI:33888 [Term] id: CHEBI:33887 name: rhodium molecular entities synonym: "rhodium compounds" RELATED [ChEBI:] synonym: "rhodium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33767 [Term] id: CHEBI:33889 name: rhodium coordination entities synonym: "rhodium coordination compounds" RELATED [ChEBI:] synonym: "rhodium coordination entity" RELATED [ChEBI:] is_a: CHEBI:33887 is_a: CHEBI:33861 [Term] id: CHEBI:33863 name: cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+) synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)6](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)3}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[tris(acetonitrile)rhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H24N6O4Rh2" RELATED FORMULA [ChEBI:] synonym: "CC#[N][Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[N]#CC)([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2/f6C2H3N.2C2H3O2.2Rh/q;;;;;;2*-1;2m" RELATED InChI [ChEBI:] is_a: CHEBI:33889 [Term] id: CHEBI:33891 name: hexaamminerhodium(3+) synonym: "RHODIUM HEXAMINE ION" RELATED [MSDchem:] synonym: "[Rh(NH3)6](3+)" RELATED [MolBase:] synonym: "hexaamminerhodium(3+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H18N6Rh" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H3N.Rh/h6*1H3;/q;;;;;;+3" RELATED InChI [ChEBI:] xref: Gmelin:184932 "Gmelin Registry Number" xref: MolBase:354 "MolBase" xref: MSDchem:RHD "MSDchem" is_a: CHEBI:33889 [Term] id: CHEBI:33894 name: cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+) synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)2(OH2)}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis{[bis(acetonitrile)]aquarhodium}(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22N4O6Rh2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[O]([H])[H])([N]#CC)[N]#CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C2H3N.2C2H4O2.2H2O.2Rh/c4*1-2-3;2*1-2(3)4;;;;/h4*1H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;;;2*+2/p-2/f4C2H3N.2C2H3O2.2H2O.2Rh/q;;;;2*-1;;;2m" RELATED InChI [ChEBI:] xref: Gmelin:1004932 "Gmelin Registry Number" is_a: CHEBI:33889 [Term] id: CHEBI:33895 name: cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+) synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)2(H2O)4](2+)" RELATED [ChEBI:] synonym: "cis-[{Rh(NCMe)(OH2)2}2(mu-O2CMe)2](2+)" RELATED [ChEBI:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-bis(mu-acetato-kappaO:kappaO')bis[(acetonitrile)diaquarhodium](Rh--Rh)(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H20N2O8Rh2" RELATED FORMULA [ChEBI:] synonym: "[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([O]([H])[H])[O]([H])[H])([N]#CC)[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H3N.2C2H4O2.4H2O.2Rh/c2*1-2-3;2*1-2(3)4;;;;;;/h2*1H3;2*1H3,(H,3,4);4*1H2;;/q;;;;;;;;2*+2/p-2/f2C2H3N.2C2H3O2.4H2O.2Rh/q;;2*-1;;;;;2m" RELATED InChI [ChEBI:] is_a: CHEBI:33889 [Term] id: CHEBI:37228 name: iridium molecular entities is_a: CHEBI:33767 [Term] id: CHEBI:37229 name: meitnerium molecular entities is_a: CHEBI:33767 [Term] id: CHEBI:33768 name: titanium group molecular entities synonym: "titanium group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 is_a: CHEBI:33497 [Term] id: CHEBI:37217 name: titanium molecular entities is_a: CHEBI:33768 [Term] id: CHEBI:32234 name: titanium dioxide synonym: "TiO2" RELATED [IUPAC:] synonym: "Titandioxid" RELATED [ChEBI:] synonym: "Titanium dioxide" EXACT [KEGG COMPOUND:] synonym: "Titanium oxide" RELATED [KEGG COMPOUND:] synonym: "[TiO2]" RELATED [MolBase:] synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Ti" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=[Ti]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2O.Ti" RELATED InChI [ChEBI:] xref: ChemIDplus:13463-67-7 "CAS Registry Number" xref: KEGG COMPOUND:13463-67-7 "CAS Registry Number" xref: NIST Chemistry WebBook:13463-67-7 "CAS Registry Number" xref: MolBase:272 "MolBase" xref: Gmelin:833511 "Gmelin Registry Number" xref: Gmelin:9354 "Gmelin Registry Number" xref: KEGG COMPOUND:C13409 "KEGG COMPOUND" is_a: CHEBI:37217 [Term] id: CHEBI:46748 name: rutile synonym: "rutile" EXACT [ChemIDplus:] synonym: "rutile titanium dioxide" RELATED [ChemIDplus:] synonym: "sagenite" RELATED [ChemIDplus:] synonym: "titanium dioxide (rutile type)" EXACT IUPAC_NAME [IUPAC:] synonym: "O2Ti" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1317-80-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1317-80-2 "CAS Registry Number" xref: Gmelin:19206 "Gmelin Registry Number" is_a: CHEBI:32234 [Term] id: CHEBI:37218 name: zirconium molecular entities is_a: CHEBI:33768 [Term] id: CHEBI:37219 name: hafnium molecular entities is_a: CHEBI:33768 [Term] id: CHEBI:37220 name: rutherfordium molecular entities is_a: CHEBI:33768 [Term] id: CHEBI:33773 name: scandium group molecular entities synonym: "scandium group compounds" RELATED [ChEBI:] synonym: "scandium group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33497 [Term] id: CHEBI:37202 name: scandium molecular entities synonym: "scandium compounds" RELATED [ChEBI:] synonym: "scandium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33773 [Term] id: CHEBI:37203 name: yttrium molecular entities synonym: "yttrium compounds" RELATED [ChEBI:] synonym: "yttrium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33773 [Term] id: CHEBI:37215 name: lanthanum molecular entities synonym: "lanthanum compounds" RELATED [ChEBI:] synonym: "lanthanum molecular entity" RELATED [ChEBI:] is_a: CHEBI:33773 is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:33775 name: lanthanoid molecular entities synonym: "lanthanoid compounds" RELATED [ChEBI:] synonym: "lanthanoid molecular entity" RELATED [ChEBI:] is_a: CHEBI:33497 [Term] id: CHEBI:35728 name: lanthanoid coordination entities synonym: "lanthanoid coordination compounds" RELATED [ChEBI:] synonym: "lanthanoid coordination entity" RELATED [ChEBI:] is_a: CHEBI:33775 [Term] id: CHEBI:35730 name: gadolinium coordination entities synonym: "gadolinium coordination compounds" RELATED [ChEBI:] synonym: "gadolinium coordination entity" RELATED [ChEBI:] is_a: CHEBI:35729 is_a: CHEBI:35728 [Term] id: CHEBI:31643 name: gadoteridol synonym: "[Gd+3].CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3/fC17H29N4O7.Gd/q-3;m" RELATED InChI [ChEBI:] is_a: CHEBI:35730 is_a: CHEBI:37335 [Term] id: CHEBI:31644 name: gadoversetamide synonym: "[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3/fC20H34N5O10.Gd/h21-22H;/q-3;m" RELATED InChI [ChEBI:] is_a: CHEBI:35730 is_a: CHEBI:37335 [Term] id: CHEBI:31797 name: gadopentetate dimeglumine synonym: "Magnevist" RELATED [ChemIDplus:] synonym: "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate" RELATED [ChemIDplus:] synonym: "dimeglumine-gadolinium-dtpa" RELATED [ChemIDplus:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)" EXACT IUPAC_NAME [IUPAC:] synonym: "gadopentetate dimeglumine" EXACT [KEGG DRUG:] synonym: "gadopentetic acid dimeglumine salt" RELATED [ChemIDplus:] synonym: "meglumine gadopentetate" RELATED [ChemIDplus:] synonym: "C14H20N3O10.2C7H17NO5.Gd" RELATED FORMULA [KEGG DRUG:] synonym: "C28H54GdN5O20" RELATED FORMULA [ChEBI:] synonym: "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1/fC14H20N3O10.2C7H17NO5.Gd/h20,24H;;;/q-3;;;m" RELATED InChI [ChEBI:] xref: Gmelin:1500338 "Gmelin Registry Number" xref: ChemIDplus:86050-77-3 "CAS Registry Number" xref: KEGG DRUG:D01707 "KEGG DRUG" is_a: CHEBI:35730 is_a: CHEBI:37335 [Term] id: CHEBI:35778 name: gadopentetate synonym: "Gd(H2dtpa)" RELATED [IUPAC:] synonym: "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20GdN3O10" RELATED FORMULA [ChEBI:] synonym: "[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3/fC14H20N3O10.Gd/h20,24H;/q-3;m" RELATED InChI [ChEBI:] xref: Gmelin:1967848 "Gmelin Registry Number" xref: Gmelin:2162158 "Gmelin Registry Number" relationship: is_part_of CHEBI:31797 is_a: CHEBI:35730 is_a: CHEBI:37335 [Term] id: CHEBI:31642 name: gadodiamide hydrate synonym: "[Gd+3].[H]O[H].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3/fC16H26N5O8.Gd.H2O/h17-18H;;/q-3;m;" RELATED InChI [ChEBI:] is_a: CHEBI:35730 [Term] id: CHEBI:37333 name: gadodiamide synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate" RELATED [IUPAC:] synonym: "gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C16H26GdN5O8" RELATED FORMULA [ChEBI:] synonym: "[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3/fC16H26N5O8.Gd/h17-18H;/q-3;m" RELATED InChI [ChEBI:] xref: ChemIDplus:131410-48-5 "CAS Registry Number" relationship: is_part_of CHEBI:31642 is_a: CHEBI:35730 is_a: CHEBI:37335 [Term] id: CHEBI:37288 name: gadolinium trichloride synonym: "GdCl3" RELATED [IUPAC:] synonym: "[GdCl3]" RELATED [MolBase:] synonym: "gadolinium chloride" RELATED [NIST Chemistry WebBook:] synonym: "gadolinium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Gd" RELATED FORMULA [ChEBI:] synonym: "Cl[Gd](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Gd/h3*1H;/q;;;+3/p-3/f3Cl.Gd/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:10138-52-0 "CAS Registry Number" xref: NIST Chemistry WebBook:10138-52-0 "CAS Registry Number" xref: MolBase:1286 "MolBase" xref: Gmelin:2240 "Gmelin Registry Number" is_a: CHEBI:35730 [Term] id: CHEBI:37289 name: gadolinium(3+) perchlorate synonym: "Gd(ClO4)3" RELATED [IUPAC:] synonym: "[Gd(ClO4)3]" RELATED [IUPAC:] synonym: "[Gd(OClO3)3]" RELATED [MolBase:] synonym: "gadolinium(3+) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "gadolinium(III) perchlorate" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(perchlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "tris(tetraoxidochlorato)gadolinium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3GdO12" RELATED FORMULA [ChEBI:] synonym: "O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3/f3ClO4.Gd/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:12731 "Gmelin Registry Number" xref: MolBase:1287 "MolBase" is_a: CHEBI:35730 [Term] id: CHEBI:50162 name: motexafin gadolinium hydrate synonym: "PCI-0120" RELATED [ChemIDplus:] synonym: "bis(acetato-O)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-N(1),N(18),N(23),N(24),N(25))gadolinium hydrate" RELATED [ChemIDplus:] synonym: "bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "C52H74GdN5O15" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]567(OC(C)=O)(OC(C)=O)[N](=CC8=[N]5C(=Cc1n26)C(CCCO)=C8C)c9cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc9[N]7=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;;/fC48H66N5O10.2C2H3O2.Gd.H2O/qm;2*-1;m;" RELATED InChI [ChEBI:] xref: ChemIDplus:156436-89-4 "CAS Registry Number" is_a: CHEBI:35730 [Term] id: CHEBI:37262 name: cerium coordination entities synonym: "cerium coordination compounds" RELATED [ChEBI:] synonym: "cerium coordination entity" RELATED [ChEBI:] is_a: CHEBI:37261 is_a: CHEBI:35728 [Term] id: CHEBI:35458 name: cerium trichloride synonym: "CeCl3" RELATED [IUPAC:] synonym: "[CeCl3]" RELATED [ChEBI:] synonym: "cerium chloride" RELATED [NIST Chemistry WebBook:] synonym: "cerium trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(3+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerium(III) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cerous chloride" RELATED [ChemIDplus:] synonym: "cerous(III) chloride" RELATED [ChemIDplus:] synonym: "trichloridocerium" EXACT IUPAC_NAME [IUPAC:] synonym: "CeCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[Ce](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce.3ClH/h;3*1H/q+3;;;/p-3/fCe.3Cl/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:11098-86-5 "CAS Registry Number" xref: Gmelin:1828 "Gmelin Registry Number" xref: ChemIDplus:7790-86-5 "CAS Registry Number" xref: NIST Chemistry WebBook:7790-86-5 "CAS Registry Number" is_a: CHEBI:37262 [Term] id: CHEBI:37269 name: hexanitratocerate(2-) synonym: "[Ce(NO3)6](2-)" RELATED [MolBase:] synonym: "hexanitratocerate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexanitratocerate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "CeN6O18" RELATED FORMULA [ChEBI:] synonym: "O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10" RELATED SMILES [ChEBI:] synonym: "InChI=1/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1" RELATED InChI [ChEBI:] xref: Gmelin:356348 "Gmelin Registry Number" xref: MolBase:729 "MolBase" is_a: CHEBI:37262 [Term] id: CHEBI:37268 name: europium coordination entities synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium coordination entity" RELATED [ChEBI:] is_a: CHEBI:37266 is_a: CHEBI:35728 [Term] id: CHEBI:33025 name: [Eu(atta)](-) synonym: "ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "C39H29EuN5O8" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c2cc(cc(n2)-c3cccc(CN(CC([O-])=O)CC([O-])=O)n3)-c4c5ccccc5cc6ccccc46" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4/fC39H29N5O8.Eu/q-4;m" RELATED InChI [ChEBI:] xref: Gmelin:2399330 "Gmelin Registry Number" is_a: CHEBI:37268 [Term] id: CHEBI:33026 name: [Eu(ep-atta)](-) synonym: "EP-ATTA-Eu(3+)" RELATED [ChEBI:] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(III)" RELATED [IUPAC:] synonym: "C39H29EuN5O10" RELATED FORMULA [ChEBI:] synonym: "[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c2cc(cc(n2)-c3cccc(CN(CC([O-])=O)CC([O-])=O)n3)C45OOC(c6ccccc46)c7ccccc57" RELATED SMILES [ChEBI:] synonym: "InChI=1/C39H33N5O10.Eu/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52;/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4/fC39H29N5O10.Eu/q-4;m" RELATED InChI [ChEBI:] xref: Gmelin:2399337 "Gmelin Registry Number" is_a: CHEBI:37268 [Term] id: CHEBI:35729 name: gadolinium molecular entities synonym: "gadolinium compounds" RELATED [ChEBI:] synonym: "gadolinium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37285 name: elemental gadolinium is_a: CHEBI:35729 [Term] id: CHEBI:37261 name: cerium molecular entities synonym: "cerium compounds" RELATED [ChEBI:] synonym: "cerium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37265 name: elemental cerium is_a: CHEBI:37261 [Term] id: CHEBI:37266 name: europium molecular entities synonym: "europium compounds" RELATED [ChEBI:] synonym: "europium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37267 name: elemental europium is_a: CHEBI:37266 [Term] id: CHEBI:37279 name: praseodymium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37280 name: neodymium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37281 name: promethium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37282 name: samarium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37284 name: terbium molecular entities synonym: "terbium compounds" RELATED [ChEBI:] synonym: "terbium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37295 name: dysprosium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37297 name: holmium molecular entities synonym: "holmium compounds" RELATED [ChEBI:] synonym: "holmium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37298 name: erbium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37299 name: thulium molecular entities is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37300 name: ytterbium molecular entities synonym: "ytterbium compounds" RELATED [ChEBI:] synonym: "ytterbium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33677 [Term] id: CHEBI:37301 name: lutetium molecular entities synonym: "lutetium compounds" RELATED [ChEBI:] synonym: "lutetium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33775 is_a: CHEBI:33676 [Term] id: CHEBI:33677 name: f-block molecular entities def: "An f-block molecular entity is a molecular entity containing one or more atoms of an f-block element." [] synonym: "f-block compounds" RELATED [ChEBI:] synonym: "f-block molecular entity" RELATED [ChEBI:] is_a: CHEBI:33497 [Term] id: CHEBI:33861 name: transition element coordination entities synonym: "transition metal coordination compounds" RELATED [ChEBI:] synonym: "transition metal coordination entities" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33497 [Term] id: CHEBI:33963 name: metallocenes def: "Organometallic coordination compounds in which one atom of a transition metal such as iron, ruthenium or osmium is bonded to and only to the face of two cyclopentadienyl [eta(5)-(C5H5)] ligands which lie in parallel planes. The term should not be used for analogues having rings other than cyclopentadienyl as ligands." [] synonym: "Metallocen" RELATED [ChEBI:] synonym: "metallocene" EXACT IUPAC_NAME [IUPAC:] synonym: "metallocenes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33861 [Term] id: CHEBI:36265 name: transition element oxoacids synonym: "transition metal oxoacid" RELATED [ChEBI:] synonym: "transition metal oxoacids" RELATED [ChEBI:] is_a: CHEBI:33861 [Term] id: CHEBI:33674 name: s-block molecular entities def: "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element." [] synonym: "s-block compounds" RELATED [ChEBI:] synonym: "s-block molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:33559 name: s-block elements synonym: "s-block element" RELATED [ChEBI:] is_a: CHEBI:33250 relationship: is_part_of CHEBI:33674 [Term] id: CHEBI:49637 name: hydrogen alt_id: CHEBI:24634 alt_id: CHEBI:49636 synonym: "1H" RELATED [IUPAC:] synonym: "H" RELATED [IUPAC:] synonym: "Wasserstoff" RELATED [ChEBI:] synonym: "hidrogeno" RELATED [ChEBI:] synonym: "hydrogene" RELATED [ChEBI:] synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:] xref: WebElements:H "WebElements" is_a: CHEBI:25585 is_a: CHEBI:33559 relationship: is_part_of CHEBI:33608 is_a: CHEBI:33937 [Term] id: CHEBI:29236 name: protium def: "The stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first)." [] synonym: "(1)1H" RELATED [IUPAC:] synonym: "(1)H" RELATED [IUPAC:] synonym: "hydrogen-1" RELATED [ChEBI:] synonym: "protio" RELATED [ChEBI:] synonym: "protium" EXACT IUPAC_NAME [IUPAC:] synonym: "H" RELATED FORMULA [ChEBI:] synonym: "[1H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+0" RELATED InChI [ChEBI:] is_a: CHEBI:49637 [Term] id: CHEBI:29237 name: deuterium def: "The stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second)." [] synonym: "(2)1H" RELATED [IUPAC:] synonym: "(2)H" RELATED [IUPAC:] synonym: "D" RELATED [IUPAC:] synonym: "Deuterium" EXACT [ChEBI:] synonym: "deuterium" EXACT [ChEBI:] synonym: "deuterio" RELATED [ChEBI:] synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:] synonym: "heavy hydrogen" RELATED [ChEBI:] synonym: "hidrogeno pesado" RELATED [ChEBI:] synonym: "hydrogen-2" RELATED [ChEBI:] synonym: "schwerer Wasserstoff" RELATED [ChEBI:] synonym: "D" RELATED FORMULA [ChEBI:] synonym: "[2H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+1" RELATED InChI [ChEBI:] is_a: CHEBI:49637 [Term] id: CHEBI:29238 name: tritium def: "The radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third)." [] synonym: "(3)1H" RELATED [IUPAC:] synonym: "(3)H" RELATED [IUPAC:] synonym: "ueberschwerer Wasserstoff" RELATED [ChEBI:] synonym: "T" RELATED [IUPAC:] synonym: "hydrogen-3" RELATED [ChEBI:] synonym: "tritio" RELATED [ChEBI:] synonym: "tritium" EXACT IUPAC_NAME [IUPAC:] synonym: "T" RELATED FORMULA [ChEBI:] synonym: "[3H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2/h1H/i1+2" RELATED InChI [ChEBI:] is_a: CHEBI:49637 [Term] id: CHEBI:33608 name: hydrogen molecular entities synonym: "hydrogen compounds" RELATED [ChEBI:] synonym: "hydrogen molecular entity" RELATED [ChEBI:] is_a: CHEBI:33674 [Term] id: CHEBI:33405 name: hydracids def: "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] synonym: "hydracid" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33608 is_a: CHEBI:39141 [Term] id: CHEBI:18407 name: hydrogen cyanide alt_id: CHEBI:5786 alt_id: CHEBI:13362 synonym: "Blausaeure" RELATED [ChEBI:] synonym: "Cyanwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "[CHN]" RELATED [IUPAC:] synonym: "formonitrile" RELATED [IUPAC:] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrocyanic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen cyanide" EXACT [IUPAC:] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "HCN" RELATED [KEGG COMPOUND:] synonym: "Hydrogen cyanide" EXACT [KEGG COMPOUND:] synonym: "hydrogen cyanide" EXACT [IntEnz:] synonym: "CHN" RELATED FORMULA [KEGG COMPOUND:] synonym: "C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHN/c1-2/h1H" RELATED InChI [ChEBI:] xref: ChemIDplus:74-90-8 "CAS Registry Number" xref: NIST Chemistry WebBook:74-90-8 "CAS Registry Number" xref: KEGG COMPOUND:C01326 "KEGG COMPOUND" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:17514 relationship: is_tautomer_of CHEBI:36856 [Term] id: CHEBI:48819 name: cyano group alt_id: CHEBI:36824 alt_id: CHEBI:48818 synonym: "carbonitrile group" RELATED [ChEBI:] synonym: "-C#N" RELATED [IUPAC:] synonym: "-CN" RELATED [IUPAC:] synonym: "CYANIDE GROUP" RELATED [MSDchem:] synonym: "NC-" RELATED [IUPAC:] synonym: "cyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "cyano" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] xref: MSDchem:CN "MSDchem" is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:18407 [Term] id: CHEBI:29778 name: selenocyanic acid synonym: "HSeCN" RELATED [IUPAC:] synonym: "Selencyansaeure" RELATED [ChEBI:] synonym: "Selenzyansaeure" RELATED [ChEBI:] synonym: "[CN(SeH)]" RELATED [IUPAC:] synonym: "nitridoselanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "selenocyanic acid" EXACT [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[SeH]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNSe/c2-1-3/h3H" RELATED InChI [ChEBI:] xref: ChemIDplus:13103-11-2 "CAS Registry Number" xref: Gmelin:164035 "Gmelin Registry Number" xref: Beilstein:1732481 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29779 relationship: is_conjugate_acid_of CHEBI:29445 [Term] id: CHEBI:29443 name: selenocyanato group synonym: "-SeCN" RELATED [IUPAC:] synonym: "NCSe-" RELATED [IUPAC:] synonym: "selenocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] relationship: is_substituent_group_from CHEBI:29778 [Term] id: CHEBI:29200 name: thiocyanic acid alt_id: CHEBI:26956 alt_id: CHEBI:9550 synonym: "HS-C#N" RELATED [ChEBI:] synonym: "HSCN" RELATED [IUPAC:] synonym: "N#C-SH" RELATED [ChEBI:] synonym: "[C(N)(SH)]" RELATED [IUPAC:] synonym: "[CN(SH)]" RELATED [IUPAC:] synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Thiocyanic acid" EXACT [KEGG COMPOUND:] synonym: "CHNS" RELATED FORMULA [KEGG COMPOUND:] synonym: "SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS/c2-1-3/h3H" RELATED InChI [ChEBI:] xref: Gmelin:25178 "Gmelin Registry Number" xref: ChemIDplus:463-56-9 "CAS Registry Number" xref: KEGG COMPOUND:463-56-9 "CAS Registry Number" xref: KEGG COMPOUND:C01755 "KEGG COMPOUND" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:24928 relationship: is_conjugate_acid_of CHEBI:18022 [Term] id: CHEBI:26955 name: thiocyanates relationship: has_functional_parent CHEBI:29200 [Term] id: CHEBI:22747 name: benzyl thiocyanates is_a: CHEBI:26955 [Term] id: CHEBI:29202 name: isocyanic acid synonym: "(hydridonitrato)oxidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "HN=C=O" RELATED [NIST Chemistry WebBook:] synonym: "HNCO" RELATED [IUPAC:] synonym: "[C(NH)O]" RELATED [IUPAC:] synonym: "hydrogen isocyanate" RELATED [NIST Chemistry WebBook:] synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyansaeure" RELATED [ChEBI:] synonym: "isozyansaeure" RELATED [ChEBI:] synonym: "oxidoazanediidocarbon" RELATED [IUPAC:] synonym: "CHNO" RELATED FORMULA [ChEBI:] synonym: "N=C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNO/c2-1-3/h2H" RELATED InChI [ChEBI:] xref: Beilstein:1616281 "Beilstein Registry Number" xref: ChemIDplus:75-13-8 "CAS Registry Number" xref: NIST Chemistry WebBook:75-13-8 "CAS Registry Number" xref: Gmelin:840 "Gmelin Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:28024 relationship: is_conjugate_acid_of CHEBI:29195 [Term] id: CHEBI:29810 name: isocyanato group synonym: "-NCO" RELATED [IUPAC:] synonym: "OCN-" RELATED [IUPAC:] synonym: "isocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:29202 [Term] id: CHEBI:24928 name: isothiocyanic acid synonym: "HNCS" RELATED [IUPAC:] synonym: "Isothiocyansaeure" RELATED [ChEBI:] synonym: "Isothiozyansaeure" RELATED [ChEBI:] synonym: "[C(NH)S]" RELATED [IUPAC:] synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiocyanic acid" EXACT [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "N=C=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS/c2-1-3/h2H" RELATED InChI [ChEBI:] xref: Gmelin:130289 "Gmelin Registry Number" xref: Beilstein:1900391 "Beilstein Registry Number" xref: ChemIDplus:3129-90-6 "CAS Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29200 relationship: is_conjugate_acid_of CHEBI:18022 [Term] id: CHEBI:29441 name: isothiocyanato group synonym: "-NCS" RELATED [IUPAC:] synonym: "SCN-" RELATED [IUPAC:] synonym: "isothiocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isothiocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:24928 [Term] id: CHEBI:24927 name: isothiocyanates relationship: has_functional_parent CHEBI:24928 [Term] id: CHEBI:17484 name: benzyl isothiocyanate alt_id: CHEBI:3054 alt_id: CHEBI:13889 alt_id: CHEBI:22745 synonym: "(isothiocyanatomethyl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-isothiocyanatotoluene" RELATED [NIST Chemistry WebBook:] synonym: "Benzylsenfoel" RELATED [NIST Chemistry WebBook:] synonym: "Isothiocyanic acid, benzyl ester" RELATED [NIST Chemistry WebBook:] synonym: "Benzyl isothiocyanate" EXACT [KEGG COMPOUND:] synonym: "benzyl isothiocyanate" EXACT [IntEnz:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "S=C=NCc1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] xref: Beilstein:386135 "Beilstein Registry Number" xref: ChemIDplus:622-78-6 "CAS Registry Number" xref: NIST Chemistry WebBook:622-78-6 "CAS Registry Number" xref: KEGG COMPOUND:622-78-6 "CAS Registry Number" xref: KEGG COMPOUND:C03098 "KEGG COMPOUND" is_a: CHEBI:24927 is_a: CHEBI:36047 [Term] id: CHEBI:29779 name: isoselenocyanic acid synonym: "HNCSe" RELATED [IUPAC:] synonym: "[C(NH)Se]" RELATED [IUPAC:] synonym: "azanediidoselenidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "isoselenocyanic acid" EXACT [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "N=C=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNSe/c2-1-3/h2H" RELATED InChI [ChEBI:] xref: Beilstein:1900392 "Beilstein Registry Number" xref: Gmelin:239608 "Gmelin Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:29778 relationship: is_conjugate_acid_of CHEBI:29445 [Term] id: CHEBI:29444 name: isoselenocyanato group synonym: "-NCSe" RELATED [IUPAC:] synonym: "SeCN-" RELATED [IUPAC:] synonym: "isoselenocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isoselenocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNSe" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:29779 [Term] id: CHEBI:36833 name: tellurocyanic acid synonym: "HTeCN" RELATED [IUPAC:] synonym: "[CN(TeH)]" RELATED [IUPAC:] synonym: "nitridotellanidocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "tellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "[TeH]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNTe/c2-1-3/h3H" RELATED InChI [ChEBI:] xref: Beilstein:1732482 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:36837 relationship: is_tautomer_of CHEBI:36839 [Term] id: CHEBI:36839 name: isotellurocyanic acid synonym: "HNCTe" RELATED [IUPAC:] synonym: "[C(NH)Te]" RELATED [IUPAC:] synonym: "azanediidotelluridocarbon" EXACT IUPAC_NAME [IUPAC:] synonym: "isotellurocyanic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNTe" RELATED FORMULA [ChEBI:] synonym: "N=C=[Te]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNTe/c2-1-3/h2H" RELATED InChI [ChEBI:] is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:36833 relationship: is_conjugate_acid_of CHEBI:36837 [Term] id: CHEBI:36827 name: isotellurocyanato group synonym: "-NCTe" RELATED [IUPAC:] synonym: "TeCN-" RELATED [IUPAC:] synonym: "isotellurocyanatido" EXACT IUPAC_NAME [IUPAC:] synonym: "isotellurocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNTe" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:36839 [Term] id: CHEBI:36856 name: hydrogen isocyanide synonym: "CNH" RELATED [ChEBI:] synonym: "HN(+)#C(-)" RELATED [IUPAC:] synonym: "HNC" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen isocyanide" EXACT [NIST Chemistry WebBook:] synonym: "hydroisocyanic acid" RELATED [ChEBI:] synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] synonym: "[C-]#[NH+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHN/c1-2/h2H" RELATED InChI [ChEBI:] xref: Gmelin:113 "Gmelin Registry Number" xref: Beilstein:2069401 "Beilstein Registry Number" xref: NIST Chemistry WebBook:6914-07-4 "CAS Registry Number" is_a: CHEBI:33405 relationship: is_tautomer_of CHEBI:18407 relationship: is_conjugate_acid_of CHEBI:17514 [Term] id: CHEBI:36826 name: isocyano group synonym: "-NC" RELATED [IUPAC:] synonym: "CN-" RELATED [IUPAC:] synonym: "isocyanido" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyano" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 relationship: is_substituent_group_from CHEBI:36856 [Term] id: CHEBI:37140 name: hydrogen halides synonym: "hydrogen halide" RELATED [IUPAC:] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33405 [Term] id: CHEBI:29228 name: hydrogen fluoride synonym: "Fluorwasserstoff" RELATED [ChEBI:] synonym: "HF" RELATED [IUPAC:] synonym: "Hydrogenfluorid" RELATED [ChEBI:] synonym: "[HF]" RELATED [IUPAC:] synonym: "fluorane" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorure d'hydrogene" RELATED [ChEBI:] synonym: "hydrofluoric acid" RELATED [ChemIDplus:] synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "FH" RELATED FORMULA [ChEBI:] synonym: "F[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH/h1H" RELATED InChI [ChEBI:] xref: Gmelin:166 "Gmelin Registry Number" xref: ChemIDplus:7664-39-3 "CAS Registry Number" xref: NIST Chemistry WebBook:7664-39-3 "CAS Registry Number" is_a: CHEBI:37140 is_a: CHEBI:37176 relationship: is_conjugate_base_of CHEBI:50314 relationship: is_conjugate_acid_of CHEBI:17051 [Term] id: CHEBI:42645 name: fluoro group alt_id: CHEBI:30211 alt_id: CHEBI:42641 synonym: "-F" RELATED [IUPAC:] synonym: "fluoro" EXACT IUPAC_NAME [IUPAC:] synonym: "FLUORO GROUP" EXACT [MSDchem:] synonym: "F" RELATED FORMULA [ChEBI:] xref: MSDchem:FLO "MSDchem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:29228 [Term] id: CHEBI:47266 name: hydrogen bromide alt_id: CHEBI:31673 alt_id: CHEBI:29134 synonym: "bromure d'hydrogene" RELATED [ChEBI:] synonym: "HBr" RELATED [KEGG COMPOUND:] synonym: "Hydrobromic acid" RELATED [KEGG COMPOUND:] synonym: "Bromwasserstoff" RELATED [NIST Chemistry WebBook:] synonym: "Hydrogenbromid" RELATED [ChEBI:] synonym: "[HBr]" RELATED [IUPAC:] synonym: "bromane" EXACT IUPAC_NAME [IUPAC:] synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen bromide" EXACT [NIST Chemistry WebBook:] synonym: "HBr" RELATED FORMULA [KEGG COMPOUND:] synonym: "BrH" RELATED FORMULA [ChemIDplus:] synonym: "Br[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrH/h1H" RELATED InChI [ChEBI:] xref: Gmelin:620 "Gmelin Registry Number" xref: KEGG COMPOUND:10035-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C13645 "KEGG COMPOUND" xref: ChemIDplus:10035-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:10035-10-6 "CAS Registry Number" relationship: is_conjugate_base_of CHEBI:50316 relationship: is_conjugate_acid_of CHEBI:15858 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:47265 name: bromo group synonym: "-Br" RELATED [IUPAC:] synonym: "BROMO GROUP" EXACT [MSDchem:] synonym: "bromo" EXACT IUPAC_NAME [IUPAC:] synonym: "bromo group" EXACT [IntEnz:] synonym: "Br" RELATED FORMULA [ChEBI:] xref: MSDchem:BRO "MSDchem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:47266 [Term] id: CHEBI:43451 name: hydrogen iodide alt_id: CHEBI:5591 synonym: "Hydrogeniodid" RELATED [ChEBI:] synonym: "Iodwasserstoff" RELATED [ChEBI:] synonym: "Jodwasserstoff" RELATED [ChEBI:] synonym: "Wasserstoffiodid" RELATED [ChEBI:] synonym: "iodure d'hydrogene" RELATED [ChEBI:] synonym: "HI" RELATED [IUPAC:] synonym: "HI" RELATED [KEGG COMPOUND:] synonym: "[HI]" RELATED [IUPAC:] synonym: "hydriodic acid" RELATED [NIST Chemistry WebBook:] synonym: "hydrogen iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroiodic acid" RELATED [ChemIDplus:] synonym: "iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "iodidohydrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "HI" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "I[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HI/h1H" RELATED InChI [ChEBI:] xref: Gmelin:814 "Gmelin Registry Number" xref: ChemIDplus:10034-85-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10034-85-2 "CAS Registry Number" xref: KEGG COMPOUND:C05590 "KEGG COMPOUND" relationship: is_conjugate_base_of CHEBI:50317 relationship: is_conjugate_acid_of CHEBI:16382 is_a: CHEBI:37140 is_a: CHEBI:37176 [Term] id: CHEBI:43448 name: iodo group synonym: "-I" RELATED [IUPAC:] synonym: "IODO GROUP" EXACT [MSDchem:] synonym: "iodo" EXACT IUPAC_NAME [IUPAC:] synonym: "I" RELATED FORMULA [ChEBI:] xref: MSDchem:IDO "MSDchem" is_a: CHEBI:47854 relationship: is_substituent_group_from CHEBI:43451 [Term] id: CHEBI:29427 name: isothiofulminic acid synonym: "(mercaptonitrilio)methanide" RELATED [ChEBI:] synonym: "(sulfanylnitrilio)methanide" RELATED [ChEBI:] synonym: "lambda(2)-methylidenethiohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "HSNC" RELATED [IUPAC:] synonym: "[NC(SH)]" RELATED [IUPAC:] synonym: "carbidosulfanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNS" RELATED FORMULA [ChEBI:] synonym: "S[N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS/c1-2-3/h3H" RELATED InChI [ChEBI:] xref: Beilstein:4125050 "Beilstein Registry Number" is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29447 relationship: is_tautomer_of CHEBI:29428 [Term] id: CHEBI:29776 name: carbidoselanidonitrogen synonym: "lambda(2)-methylideneselenohydroxylamine" EXACT IUPAC_NAME [IUPAC:] synonym: "HSeNC" RELATED [IUPAC:] synonym: "[NC(SeH)]" RELATED [IUPAC:] synonym: "carbidoselanidonitrogen" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNSe" RELATED FORMULA [ChEBI:] synonym: "[SeH][N+]#[C-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNSe/c1-2-3/h3H" RELATED InChI [ChEBI:] is_a: CHEBI:33405 relationship: is_conjugate_acid_of CHEBI:29446 relationship: is_tautomer_of CHEBI:29777 [Term] id: CHEBI:33692 name: hydrides def: "Hydrides are chemical compounds of hydrogen with other chemical elements." [] is_a: CHEBI:33608 is_a: CHEBI:37577 [Term] id: CHEBI:37175 name: organic hydrides is_a: CHEBI:33692 [Term] id: CHEBI:37176 name: mononuclear parent hydrides synonym: "mononuclear hydride" RELATED [ChEBI:] synonym: "mononuclear hydrides" RELATED [IUPAC:] synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33692 [Term] id: CHEBI:37181 name: trihydridoiodine synonym: "lambda(3)-iodane" EXACT IUPAC_NAME [IUPAC:] synonym: "iodinane" RELATED [ChEBI:] synonym: "trihydridoiodine" EXACT IUPAC_NAME [IUPAC:] synonym: "H3I" RELATED FORMULA [ChEBI:] synonym: "[H][I]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3I/h1H3" RELATED InChI [ChEBI:] is_a: CHEBI:37176 [Term] id: CHEBI:33676 name: d-block molecular entities def: "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element." [] synonym: "d-block compounds" RELATED [ChEBI:] synonym: "d-block molecular entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:33673 name: zinc group molecular entities synonym: "zinc group molecular entity" RELATED [ChEBI:] is_a: CHEBI:33676 [Term] id: CHEBI:27364 name: zinc molecular entities synonym: "zinc compounds" RELATED [ChEBI:] synonym: "zinc molecular entity" RELATED [ChEBI:] is_a: CHEBI:33673 [Term] id: CHEBI:27363 name: zinc synonym: "30Zn" RELATED [IUPAC:] synonym: "Zink" RELATED [ChEBI:] synonym: "Zn" RELATED [IUPAC:] synonym: "cinc" RELATED [ChEBI:] synonym: "zinc" EXACT [ChEBI:] synonym: "zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "zincum" RELATED [ChEBI:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn" RELATED InChI [ChEBI:] xref: Gmelin:16321 "Gmelin Registry Number" xref: ChemIDplus:7440-66-6 "CAS Registry Number" xref: ChEBI:C00038 "KEGG COMPOUND" xref: WebElements:Zn "WebElements" is_a: CHEBI:27027 is_a: CHEBI:33340 relationship: is_part_of CHEBI:27364 [Term] id: CHEBI:36566 name: zinc coordination entities synonym: "zinc coordination compounds" RELATED [ChEBI:] synonym: "zinc coordination entity" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:27364 [Term] id: CHEBI:32076 name: zinc pyrithione synonym: "(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc" RELATED [ChEBI:] synonym: "Pyrithion-Zink" RELATED [ChEBI:] synonym: "Pyrithione zinc" RELATED [KEGG COMPOUND:] synonym: "Zinc pyrithione" EXACT [KEGG COMPOUND:] synonym: "bis(1-hydroxy-2(1H)-pyridinethionato)zinc" RELATED [ChemIDplus:] synonym: "bis(2-pyridinethiol-1-oxide)zinc" RELATED [ChemIDplus:] synonym: "bis(2-pyridylthio)zinc 1,1'-dioxide" RELATED [ChemIDplus:] synonym: "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc pyridinethione" RELATED [ChemIDplus:] synonym: "C10H8N2O2S2Zn" RELATED FORMULA [KEGG COMPOUND:] synonym: "S1c2ccccn2=[O][Zn]13Sc4ccccn4=[O]3" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2/f2C5H4NOS.Zn/h2*8h;/q2*-1;m" RELATED InChI [ChEBI:] xref: ChemIDplus:13463-41-7 "CAS Registry Number" xref: KEGG COMPOUND:13463-41-7 "CAS Registry Number" xref: Gmelin:470197 "Gmelin Registry Number" xref: KEGG COMPOUND:C13427 "KEGG COMPOUND" xref: KEGG DRUG:D01938 "KEGG DRUG" is_a: CHEBI:36566 [Term] id: CHEBI:37253 name: elemental zinc is_a: CHEBI:27364 [Term] id: CHEBI:37256 name: dizinc synonym: "Zn2" RELATED [IUPAC:] synonym: "dizinc" EXACT IUPAC_NAME [IUPAC:] synonym: "dizinc(Zn--Zn)" EXACT IUPAC_NAME [IUPAC:] synonym: "zinc dimer" RELATED [NIST Chemistry WebBook:] synonym: "Zn2" RELATED FORMULA [ChEBI:] synonym: "[Zn]=[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Zn" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12597-63-6 "CAS Registry Number" xref: Gmelin:606 "Gmelin Registry Number" is_a: CHEBI:37253 [Term] id: CHEBI:30185 name: zinc(0) synonym: "Znn" RELATED [IUPAC:] synonym: "Zn(0)" RELATED [ChEBI:] synonym: "zinc" RELATED [IUPAC:] synonym: "zinc(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "Zn" RELATED FORMULA [ChEBI:] synonym: "[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Zn" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-66-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-66-6 "CAS Registry Number" is_a: CHEBI:37253 [Term] id: CHEBI:36560 name: zinc oxide alt_id: CHEBI:30186 alt_id: CHEBI:32311 synonym: "Zinkoxid" RELATED [ChEBI:] synonym: "ZnO" RELATED [IUPAC:] synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "OZn" RELATED FORMULA [ChEBI:] synonym: "O=[Zn]" RELATED SMILES [ChEBI:] synonym: "InChI=1/O.Zn" RELATED InChI [ChEBI:] xref: ChemIDplus:1314-13-2 "CAS Registry Number" xref: NIST Chemistry WebBook:1314-13-2 "CAS Registry Number" xref: Gmelin:13738 "Gmelin Registry Number" xref: KEGG DRUG:D01170 "KEGG DRUG" is_a: CHEBI:27364 [Term] id: CHEBI:22978 name: cadmium molecular entities synonym: "cadmium compounds" RELATED [ChEBI:] synonym: "cadmium molecular entity" RELATED [ChEBI:] is_a: CHEBI:33673 [Term] id: CHEBI:22977 name: cadmium synonym: "48Cd" RELATED [IUPAC:] synonym: "Cd" RELATED [IUPAC:] synonym: "Kadmium" RELATED [NIST Chemistry WebBook:] synonym: "cadmio" RELATED [ChEBI:] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC:] synonym: "Cd" RELATED FORMULA [ChEBI:] synonym: "[Cd]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd" RELATED InChI [ChEBI:] xref: ChemIDplus:7440-43-9 "CAS Registry Number" xref: KEGG COMPOUND:7440-43-9 "CAS Registry Number" xref: NIST Chemistry WebBook:7440-43-9 "CAS Registry Number" xref: ChEBI:C01413 "KEGG COMPOUND" xref: WebElements:Cd "WebElements" is_a: CHEBI:33340 relationship: is_part_of CHEBI:22978 [Term] id: CHEBI:36565 name: cadmium coordination entities synonym: "cadmium coordination compounds" RELATED [ChEBI:] synonym: "cadmium coordination entity" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:22978 [Term] id: CHEBI:36661 name: tetrahydroxocadmiate(2-) synonym: "Cd(OH)4(2-)" RELATED [IUPAC:] synonym: "[Cd(OH)4](2-)" RELATED [MolBase:] synonym: "tetrahydroxidocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CdH4O4" RELATED FORMULA [ChEBI:] synonym: "O[Cd--](O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd.4H2O/h;4*1H2/q+2;;;;/p-4/fCd.4HO/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: MolBase:142 "MolBase" xref: Gmelin:323665 "Gmelin Registry Number" is_a: CHEBI:36565 [Term] id: CHEBI:36667 name: tetrachlorocadmiate(2-) synonym: "CdCl4(2-)" RELATED [IUPAC:] synonym: "[CdCl4](2-)" RELATED [MolBase:] synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CdCl4" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd--](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd.4ClH/h;4*1H/q+2;;;;/p-4/fCd.4Cl/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: MolBase:134 "MolBase" xref: Gmelin:2439 "Gmelin Registry Number" is_a: CHEBI:36565 [Term] id: CHEBI:35456 name: cadmium dichloride synonym: "Caddy" RELATED [ChemIDplus:] synonym: "CdCl2" RELATED [IUPAC:] synonym: "Dichlorocadmium" RELATED [ChemIDplus:] synonym: "Kadmiumchlorid" RELATED [NIST Chemistry WebBook:] synonym: "[CdCl2]" RELATED [MolBase:] synonym: "cadmium chloride" RELATED [ChemIDplus:] synonym: "cadmium dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CdCl2" RELATED FORMULA [ChEBI:] synonym: "Cl[Cd]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1" RELATED InChI [ChEBI:] xref: ChemIDplus:10108-64-2 "CAS Registry Number" xref: NIST Chemistry WebBook:10108-64-2 "CAS Registry Number" xref: MolBase:1667 "MolBase" xref: Gmelin:912918 "Gmelin Registry Number" is_a: CHEBI:36565 [Term] id: CHEBI:37249 name: elemental cadmium is_a: CHEBI:22978 [Term] id: CHEBI:50293 name: cadmium salts is_a: CHEBI:22978 [Term] id: CHEBI:50292 name: cadmium sulfate synonym: "Cadmiumsulfat" RELATED [ChEBI:] synonym: "CdSO4" RELATED [IUPAC:] synonym: "Kadmiumsulfat" RELATED [ChEBI:] synonym: "cadmium monosulfate" RELATED [ChemIDplus:] synonym: "cadmium sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "cadmium sulphate" RELATED [ChemIDplus:] synonym: "cadmium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfate de cadmium" RELATED [ChEBI:] synonym: "sulfato de cadmio" RELATED [ChEBI:] synonym: "CdO4S" RELATED FORMULA [ChEBI:] synonym: "[Cd++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10124-36-4 "CAS Registry Number" xref: NIST Chemistry WebBook:10124-36-4 "CAS Registry Number" xref: Gmelin:8295 "Gmelin Registry Number" is_a: CHEBI:50293 [Term] id: CHEBI:25196 name: mercury molecular entities synonym: "mercury molecular entity" RELATED [ChEBI:] is_a: CHEBI:33673 [Term] id: CHEBI:25195 name: mercury synonym: "80Hg" RELATED [IUPAC:] synonym: "Hg" RELATED [IUPAC:] synonym: "Quecksilber" RELATED [ChemIDplus:] synonym: "azogue" RELATED [ChEBI:] synonym: "hydrargyrum" RELATED [IUPAC:] synonym: "liquid silver" RELATED [ChemIDplus:] synonym: "mercure" RELATED [ChemIDplus:] synonym: "mercurio" RELATED [ChEBI:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "quicksilver" RELATED [ChemIDplus:] synonym: "Hg" RELATED FORMULA [ChEBI:] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg" RELATED InChI [ChEBI:] xref: ChemIDplus:7439-97-6 "CAS Registry Number" xref: WebElements:Hg "WebElements" is_a: CHEBI:33340 relationship: is_part_of CHEBI:25196 [Term] id: CHEBI:35113 name: elemental mercury is_a: CHEBI:25196 [Term] id: CHEBI:16170 name: mercury(0) alt_id: CHEBI:29319 alt_id: CHEBI:5713 alt_id: CHEBI:13369 synonym: "Hgn" RELATED [IUPAC:] synonym: "metallic mercury" RELATED [NIST Chemistry WebBook:] synonym: "Hg(0)" RELATED [ChEBI:] synonym: "mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(0)" EXACT [IUPAC:] synonym: "Hg" RELATED [KEGG COMPOUND:] synonym: "Mercury" RELATED [KEGG COMPOUND:] synonym: "Hg" RELATED [IntEnz:] synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Hg]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg" RELATED InChI [ChEBI:] xref: UM-BBD:c0387 "UM-BBD compID" xref: NIST Chemistry WebBook:7439-97-6 "CAS Registry Number" xref: KEGG COMPOUND:7439-97-6 "CAS Registry Number" xref: KEGG COMPOUND:C01319 "KEGG COMPOUND" is_a: CHEBI:35113 [Term] id: CHEBI:25197 name: mercury cations is_a: CHEBI:35113 [Term] id: CHEBI:25198 name: dimercury(2+) synonym: "Hg2(2+)" RELATED [IUPAC:] synonym: "dimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(I) cation" EXACT IUPAC_NAME [IUPAC:] synonym: "mercurous ion" RELATED [ChEBI:] synonym: "Hg2" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Hg/q2*+1" RELATED InChI [ChEBI:] xref: Gmelin:49273 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:50236 name: trimercury(2+) synonym: "Hg3(2+)" RELATED [IUPAC:] synonym: "trimercury cation" RELATED [ChEBI:] synonym: "trimercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "trimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg3" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Hg/q;2*+1" RELATED InChI [ChEBI:] xref: Gmelin:773693 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:50237 name: tetramercury(2+) synonym: "Hg4(2+)" RELATED [IUPAC:] synonym: "tetramercury cation" RELATED [ChEBI:] synonym: "tetramercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetramercury(2+) ion" EXACT IUPAC_NAME [IUPAC:] synonym: "Hg4" RELATED FORMULA [ChEBI:] synonym: "[Hg+][Hg][Hg][Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4Hg/q;;2*+1" RELATED InChI [ChEBI:] xref: Gmelin:984612 "Gmelin Registry Number" is_a: CHEBI:25197 [Term] id: CHEBI:36561 name: mercury coordination entities synonym: "mercury coordination compounds" RELATED [ChEBI:] synonym: "mercury coordination entity" RELATED [ChEBI:] is_a: CHEBI:36563 is_a: CHEBI:25196 [Term] id: CHEBI:49639 name: mercury dibromide alt_id: CHEBI:33212 alt_id: CHEBI:49638 synonym: "HgBr2" RELATED [IUPAC:] synonym: "mercuric bromide" RELATED [ChemIDplus:] synonym: "mercury bromide" RELATED [NIST Chemistry WebBook:] synonym: "mercury dibromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) bromide" EXACT IUPAC_NAME [IUPAC:] synonym: "DIBROMOMERCURY" RELATED [MSDchem:] synonym: "Br2Hg" RELATED FORMULA [ChEBI:] synonym: "Br[Hg]Br" RELATED SMILES [ChEBI:] synonym: "InChI=1/2BrH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] xref: Gmelin:277818 "Gmelin Registry Number" xref: ChemIDplus:7789-47-1 "CAS Registry Number" xref: NIST Chemistry WebBook:7789-47-1 "CAS Registry Number" xref: MSDchem:HG2 "MSDchem" is_a: CHEBI:36561 [Term] id: CHEBI:31823 name: mercury dichloride synonym: "ClHgCl" RELATED [ChEBI:] synonym: "HgCl2" RELATED [IUPAC:] synonym: "Mercuric chloride" RELATED [KEGG COMPOUND:] synonym: "Quecksilber(II)-chlorid" RELATED [ChEBI:] synonym: "Sublimat" RELATED [NIST Chemistry WebBook:] synonym: "Sulema" RELATED [NIST Chemistry WebBook:] synonym: "bichlorure de mercure" RELATED [ChemIDplus:] synonym: "chlorure mercurique" RELATED [ChemIDplus:] synonym: "corrosive mercury chloride" RELATED [ChemIDplus:] synonym: "corrosive sublimate" RELATED [ChemIDplus:] synonym: "dichloromercury" RELATED [ChemIDplus:] synonym: "dichlorure de mercure" RELATED [ChEBI:] synonym: "hydrargyrum bichloratum" RELATED [ChEBI:] synonym: "mercuric bichloride" RELATED [ChemIDplus:] synonym: "mercury bichloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury perchloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "perchloride of mercury" RELATED [ChemIDplus:] synonym: "sublimate" RELATED [ChemIDplus:] synonym: "Cl2Hg" RELATED FORMULA [KEGG COMPOUND:] synonym: "Cl[Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI:] xref: Gmelin:100830 "Gmelin Registry Number" xref: ChemIDplus:7487-94-7 "CAS Registry Number" xref: KEGG COMPOUND:7487-94-7 "CAS Registry Number" xref: NIST Chemistry WebBook:7487-94-7 "CAS Registry Number" xref: KEGG COMPOUND:C13377 "KEGG COMPOUND" is_a: CHEBI:36561 [Term] id: CHEBI:49659 name: mercury diiodide alt_id: CHEBI:49658 alt_id: CHEBI:33208 synonym: "MERCURY (II) IODIDE" RELATED [MSDchem:] synonym: "HgI2" RELATED [IUPAC:] synonym: "diiodomercury" RELATED [MSDchem:] synonym: "mercuric iodide" RELATED [NIST Chemistry WebBook:] synonym: "mercury diiodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "HgI2" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "I[Hg]I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.2HI/h;2*1H/q+2;;/p-2" RELATED InChI [ChEBI:] xref: MSDchem:HGI "MSDchem" xref: Gmelin:277788 "Gmelin Registry Number" xref: ChemIDplus:7774-29-0 "CAS Registry Number" xref: NIST Chemistry WebBook:7774-29-0 "CAS Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:33050 name: dimercury dichloride synonym: "(dimercury) dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClHgHgCl" RELATED [ChEBI:] synonym: "Hg2Cl2" RELATED [IUPAC:] synonym: "Kalomel" RELATED [ChEBI:] synonym: "Quecksilber(I)-chlorid" RELATED [ChEBI:] synonym: "calomel" RELATED [ChemIDplus:] synonym: "chlorure mercureux" RELATED [ChemIDplus:] synonym: "dimercury dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "mercurous chloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury subchloride" RELATED [NIST Chemistry WebBook:] synonym: "mercury(I) chloride" RELATED [NIST Chemistry WebBook:] synonym: "mild mercury chloride" RELATED [NIST Chemistry WebBook:] synonym: "Cl2Hg2" RELATED FORMULA [ChEBI:] synonym: "Cl[Hg][Hg]Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2" RELATED InChI [ChEBI:] xref: ChemIDplus:10112-91-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10112-91-1 "CAS Registry Number" xref: Gmelin:25976 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:33210 name: dimercury diacetate synonym: "bis(acetyloxy)dimercury" EXACT IUPAC_NAME [IUPAC:] synonym: "dimercury di(acetate)" RELATED [ChemIDplus:] synonym: "dimercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercurous acetate" RELATED [ChemIDplus:] synonym: "C4H6Hg2O4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg][Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2" RELATED InChI [ChEBI:] xref: Gmelin:119956 "Gmelin Registry Number" xref: Gmelin:218182 "Gmelin Registry Number" xref: ChemIDplus:631-60-7 "CAS Registry Number" xref: NIST Chemistry WebBook:631-60-7 "CAS Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:49727 name: (acetyloxy)mercury(1+) alt_id: CHEBI:49723 alt_id: CHEBI:33209 synonym: "MERCURY ACETATE ION" RELATED [MSDchem:] synonym: "(acetyloxy)mercury(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3HgO2" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1" RELATED InChI [ChEBI:] xref: MSDchem:MAC "MSDchem" xref: Gmelin:101066 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36569 name: triiodidomercurate(1-) synonym: "[HgI3](-)" RELATED [MolBase:] synonym: "triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "triiodomercurate(1-)" RELATED [IUPAC:] synonym: "triiodomercurate(II)" RELATED [IUPAC:] synonym: "HgI3" RELATED FORMULA [ChEBI:] synonym: "I[Hg-](I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.3HI/h;3*1H/q+2;;;/p-3/fHg.3I/h;3*1h/qm;3*-1" RELATED InChI [ChEBI:] xref: MolBase:10 "MolBase" xref: MolBase:1633 "MolBase" xref: Gmelin:164374 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36573 name: mercury dicyanide synonym: "Hg(CN)2" RELATED [IUPAC:] synonym: "Quecksilber(II)-cyanid" RELATED [ChEBI:] synonym: "[Hg(CN)2]" RELATED [MolBase:] synonym: "cyanure de mercure" RELATED [ChemIDplus:] synonym: "dicyanomercury" RELATED [ChemIDplus:] synonym: "hydrargyrum cyanatum" RELATED [ChemIDplus:] synonym: "mercuric cyanide" RELATED [ChemIDplus:] synonym: "mercurius cyanatus" RELATED [ChemIDplus:] synonym: "mercury cyanide" RELATED [NIST Chemistry WebBook:] synonym: "mercury dicyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(II) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C2HgN2" RELATED FORMULA [ChEBI:] synonym: "N#C[Hg]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/2CN.Hg/c2*1-2;" RELATED InChI [ChEBI:] xref: MolBase:127 "MolBase" xref: Gmelin:2563 "Gmelin Registry Number" xref: Beilstein:3679510 "Beilstein Registry Number" xref: ChemIDplus:4652800 "Beilstein Registry Number" xref: ChemIDplus:592-04-1 "CAS Registry Number" xref: NIST Chemistry WebBook:592-04-1 "CAS Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36574 name: diamminemercury(2+) synonym: "[Hg(NH3)2](2+)" RELATED [MolBase:] synonym: "diamminemercury(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "diamminemercury(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6HgN2" RELATED FORMULA [ChEBI:] synonym: "[H][N]([H])([H])[Hg++][N]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.2H3N/h;2*1H3/q+2;;" RELATED InChI [ChEBI:] xref: MolBase:147 "MolBase" xref: Gmelin:217473 "Gmelin Registry Number" is_a: CHEBI:36561 [Term] id: CHEBI:36576 name: tetraiodidomercurate(2-) synonym: "[HgI4](2-)" RELATED [MolBase:] synonym: "tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetraiodomercurate(2-)" RELATED [IUPAC:] synonym: "tetraiodomercurate(II)" RELATED [IUPAC:] synonym: "HgI4" RELATED FORMULA [ChEBI:] synonym: "I[Hg--](I)(I)I" RELATED SMILES [ChEBI:] synonym: "InChI=1/Hg.4HI/h;4*1H/q+2;;;;/p-4/fHg.4I/h;4*1h/qm;4*-1" RELATED InChI [ChEBI:] xref: Gmelin:130791 "Gmelin Registry Number" xref: MolBase:153 "MolBase" is_a: CHEBI:36561 [Term] id: CHEBI:36577 name: tetrakis(thiocyanato)mercurate(2-) synonym: "[Hg(SCN)4](2-)" RELATED [MolBase:] synonym: "tetrakis(thiocyanato)mercurate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(thiocyanato-kappaS)mercurate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4HgN4S4" RELATED FORMULA [ChEBI:] synonym: "N#CS[Hg--](SC#N)(SC#N)SC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4/f4CNS.Hg/h4*3h;/q4*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:165557 "Gmelin Registry Number" xref: MolBase:439 "MolBase" is_a: CHEBI:36561 [Term] id: CHEBI:33340 name: zinc group elements synonym: "group 12 elements" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33561 relationship: is_part_of CHEBI:33673 [Term] id: CHEBI:33517 name: ununbium synonym: "112Uub" RELATED [IUPAC:] synonym: "Uub" RELATED [IUPAC:] synonym: "ununbium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33340 relationship: is_part_of CHEBI:37233 [Term] id: CHEBI:36563 name: zinc group coordination entities synonym: "zinc group coordination compounds" RELATED [ChEBI:] synonym: "zinc group coordination entity" RELATED [ChEBI:] is_a: CHEBI:33240 is_a: CHEBI:33673 [Term] id: CHEBI:37233 name: ununbium molecular entities is_a: CHEBI:33673 [Term] id: CHEBI:33561 name: d-block elements synonym: "d-block element" RELATED [ChEBI:] is_a: CHEBI:33521 relationship: is_part_of CHEBI:33676 [Term] id: CHEBI:36357 name: polyatomic entities def: "Any molecular entity consisting of more than one atom is a polyatomic entity." [] synonym: "polyatomic entity" RELATED [ChEBI:] is_a: CHEBI:23367 [Term] id: CHEBI:25367 name: molecules def: "A molecule is an electrically neutral entity consisting of more than one atom." [] synonym: "Molekuel" RELATED [ChEBI:] synonym: "molecule" RELATED [IUPAC:] synonym: "molecule" EXACT IUPAC_NAME [IUPAC:] synonym: "neutral molecular compounds" RELATED [IUPAC:] is_a: CHEBI:36357 [Term] id: CHEBI:27369 name: zwitterions def: "Neutral compounds having formal unit electrical charges of opposite sign. Some chemists restrict the term to compounds with the charges on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC:] synonym: "zwitterionic compounds" RELATED [IUPAC:] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:25367 [Term] id: CHEBI:35238 name: amino acid zwitterions is_a: CHEBI:27369 [Term] id: CHEBI:35237 name: cysteine zwitterion synonym: "2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(+)H3N-CH(CH2SH)-COO(-)" RELATED [ChEBI:] synonym: "cysteine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:49992 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:15356 relationship: is_conjugate_acid_of CHEBI:32456 relationship: is_conjugate_base_of CHEBI:32458 [Term] id: CHEBI:35235 name: L-cysteine zwitterion synonym: "(2R)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2R)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-cysteine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:49993 "Gmelin Registry Number" is_a: CHEBI:35237 relationship: is_enantiomer_of CHEBI:35236 relationship: is_tautomer_of CHEBI:17561 relationship: is_conjugate_base_of CHEBI:32445 relationship: is_conjugate_acid_of CHEBI:32442 [Term] id: CHEBI:35236 name: D-cysteine zwitterion synonym: "(2S)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI:] synonym: "(2S)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-cysteine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CS)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:2352354 "Gmelin Registry Number" is_a: CHEBI:35237 relationship: is_enantiomer_of CHEBI:35235 relationship: is_tautomer_of CHEBI:16375 relationship: is_conjugate_acid_of CHEBI:32449 relationship: is_conjugate_base_of CHEBI:32451 [Term] id: CHEBI:35243 name: serine zwitterion synonym: "2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "serine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h4H" RELATED InChI [ChEBI:] xref: Gmelin:2060272 "Gmelin Registry Number" xref: Beilstein:3935647 "Beilstein Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17822 [Term] id: CHEBI:33384 name: L-serine zwitterion synonym: "(2S)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "L-serine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H" RELATED InChI [ChEBI:] relationship: is_tautomer_of CHEBI:17115 is_a: CHEBI:35243 relationship: is_enantiomer_of CHEBI:35247 [Term] id: CHEBI:35247 name: D-serine zwitterion synonym: "(2R)-2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "D-serine zwitterion" EXACT [IUPAC:] synonym: "C3H7NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@H](CO)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h4H" RELATED InChI [ChEBI:] is_a: CHEBI:35243 relationship: is_enantiomer_of CHEBI:33384 relationship: is_tautomer_of CHEBI:16523 [Term] id: CHEBI:35492 name: cystine zwitterion synonym: "3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H" RELATED InChI [ChEBI:] xref: Gmelin:51007 "Gmelin Registry Number" is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:17376 [Term] id: CHEBI:35491 name: L-cystine zwitterion synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)" RELATED [ChEBI:] synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:] synonym: "[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h7-8H" RELATED InChI [ChEBI:] xref: Beilstein:1888247 "Beilstein Registry Number" xref: Gmelin:51008 "Gmelin Registry Number" is_a: CHEBI:35492 relationship: is_tautomer_of CHEBI:16283 [Term] id: CHEBI:48306 name: 2-ammoniobut-2-enoate synonym: "2-ammoniobut-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H7NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C(C)=C([NH3+])C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h5H" RELATED InChI [ChEBI:] is_a: CHEBI:35238 relationship: is_tautomer_of CHEBI:48305 [Term] id: CHEBI:35281 name: onium betaines def: "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] synonym: "betaines" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:27369 [Term] id: CHEBI:33595 name: cyclic compounds synonym: "cyclic compound" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:5686 name: heterocyclic compounds def: "Cyclic compounds having as ring members atoms of at least two different elements." [] synonym: "Heterocyclic compound" RELATED [KEGG COMPOUND:] synonym: "heterocycle" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:33596 name: inorganic heterocyclic compounds is_a: CHEBI:5686 [Term] id: CHEBI:33119 name: borazine synonym: "1,3,5,2,4,6-triazatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "s-triazaborane" RELATED [NIST Chemistry WebBook:] synonym: "borazine" EXACT [IUPAC:] synonym: "borazole" RELATED [NIST Chemistry WebBook:] synonym: "cyclotriborazane" RELATED [IUPAC:] synonym: "hexahydro-s-triazaborine" RELATED [NIST Chemistry WebBook:] synonym: "B3H6N3" RELATED FORMULA [ChEBI:] synonym: "[bH]1[nH][bH][nH][bH][nH]1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B3H6N3/c1-4-2-6-3-5-1/h1-6H" RELATED InChI [ChEBI:] xref: Gmelin:1792 "Gmelin Registry Number" xref: Beilstein:2715473 "Beilstein Registry Number" xref: NIST Chemistry WebBook:6569-51-3 "CAS Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33120 name: boroxin synonym: "1,3,5,2,4,6-trioxatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "boroxin" EXACT [IUPAC:] synonym: "boroxine" RELATED [NIST Chemistry WebBook:] synonym: "cyclotriboroxane" RELATED [IUPAC:] synonym: "B3H3O3" RELATED FORMULA [ChEBI:] synonym: "[bH]1o[bH]o[bH]o1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B3H3O3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] xref: Gmelin:2241 "Gmelin Registry Number" xref: NIST Chemistry WebBook:289-56-5 "CAS Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33121 name: borthiin synonym: "1,3,5,2,4,6-trithiatriborinane" EXACT IUPAC_NAME [IUPAC:] synonym: "borthiin" EXACT [IUPAC:] synonym: "cyclotriborathiane" RELATED [IUPAC:] synonym: "B3H3S3" RELATED FORMULA [ChEBI:] synonym: "[bH]1s[bH]s[bH]s1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B3H3S3/c1-4-2-6-3-5-1/h1-3H" RELATED InChI [ChEBI:] xref: Gmelin:558937 "Gmelin Registry Number" is_a: CHEBI:33596 is_a: CHEBI:33660 [Term] id: CHEBI:33122 name: cyclodiborathiane synonym: "1,3,2,4-dithiadiboretane" EXACT IUPAC_NAME [IUPAC:] synonym: "cyclodiborathiane" EXACT [IUPAC:] synonym: "B2H2S2" RELATED FORMULA [ChEBI:] synonym: "B1SBS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H2S2/c1-3-2-4-1/h1-2H" RELATED InChI [ChEBI:] xref: Gmelin:464003 "Gmelin Registry Number" is_a: CHEBI:33596 [Term] id: CHEBI:37756 name: disulfur dinitride synonym: "S1N=S=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/N2S2/c1-3-2-4-1" RELATED InChI [ChEBI:] is_a: CHEBI:33596 [Term] id: CHEBI:33111 name: apholate synonym: "1-aziridinylphosphonitrile trimer" RELATED [ChemIDplus:] synonym: "2,2,4,4,6,6-hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine" RELATED [ChemIDplus:] synonym: "2,2,4,4,6,6-hexakis(aziridin-1-yl)-1,3,5,2lambda(5),4lambda(5),6lambda(5)-triazatriphosphinine" EXACT IUPAC_NAME [IUPAC:] synonym: "Apholate" EXACT [ChemIDplus:] synonym: "hexakis-(1-aziridinyl)phosphonitrile" RELATED [ChemIDplus:] synonym: "C12H24N9P3" RELATED FORMULA [ChEBI:] synonym: "C1CN1P2(=NP(=NP(=N2)(N3CC3)N4CC4)(N5CC5)N6CC6)N7CC7" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2" RELATED InChI [ChEBI:] xref: ChemIDplus:1334691 "Beilstein Registry Number" xref: ChemIDplus:52-46-0 "CAS Registry Number" xref: Gmelin:610350 "Gmelin Registry Number" is_a: CHEBI:33596 [Term] id: CHEBI:33670 name: heteromonocyclic compounds synonym: "heteromonocyclic compound" RELATED [IUPAC:] synonym: "heteromonocyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5686 is_a: CHEBI:33661 [Term] id: CHEBI:33671 name: heteropolycyclic compounds synonym: "heteropolycyclic compound" RELATED [ChEBI:] synonym: "heteropolycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:5686 is_a: CHEBI:33635 [Term] id: CHEBI:36688 name: heterotricyclic compounds synonym: "heterotricyclic compound" RELATED [ChEBI:] synonym: "heterotricyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33671 [Term] id: CHEBI:33672 name: heterobicyclic compounds synonym: "heterobicyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33636 is_a: CHEBI:5686 [Term] id: CHEBI:48271 name: heterocyclyl groups def: "Univalent groups formed by removing a hydrogen atom from any ring atom of a heterocyclic compound." [] synonym: "groupe heterocyclyle" RELATED [IUPAC:] synonym: "heterocyclyl group" RELATED [IUPAC:] synonym: "heterocyclyl groups" EXACT IUPAC_NAME [IUPAC:] relationship: is_substituent_group_from CHEBI:5686 [Term] id: CHEBI:33597 name: homocyclic compounds def: "Cyclic compounds having as ring members atoms of the same element only." [] synonym: "homocyclic compound" EXACT IUPAC_NAME [IUPAC:] synonym: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "isocyclic compounds" RELATED [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:35295 name: homopolycyclic compounds synonym: "homopolycyclic compound" RELATED [ChEBI:] is_a: CHEBI:33635 is_a: CHEBI:33597 [Term] id: CHEBI:36913 name: homomonocyclic compounds synonym: "homomonocyclic compound" RELATED [ChEBI:] is_a: CHEBI:33597 [Term] id: CHEBI:33635 name: polycyclic compounds synonym: "polycyclic compound" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:35293 name: fused compounds synonym: "fused polycyclic compounds" RELATED [ChEBI:] synonym: "fused-ring polycyclic compound" RELATED [ChEBI:] synonym: "fused-ring polycyclic compounds" RELATED [ChEBI:] synonym: "polycyclic fused-ring compounds" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:33637 name: ortho-fused compounds def: "Polycyclic compounds in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms." [] synonym: "ortho-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35293 [Term] id: CHEBI:35427 name: ortho-fused polycyclic hydrocarbons synonym: "ortho-fused polycyclic hydrocarbon" RELATED [ChEBI:] is_a: CHEBI:33637 [Term] id: CHEBI:37089 name: ortho-fused tricyclic hydrocarbons synonym: "ortho-fused tricyclic hydrocarbon" RELATED [ChEBI:] is_a: CHEBI:35427 [Term] id: CHEBI:33057 name: s-indacene synonym: "s-Indazen" RELATED [ChEBI:] synonym: "s-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=CC3=CC=CC3=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H" RELATED InChI [ChEBI:] xref: Gmelin:1782588 "Gmelin Registry Number" xref: Beilstein:1925810 "Beilstein Registry Number" is_a: CHEBI:37089 [Term] id: CHEBI:33062 name: as-indacene synonym: "as-indacene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8" RELATED FORMULA [ChEBI:] synonym: "C1=CC2=C3C=CC=C3C=CC2=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H" RELATED InChI [ChEBI:] xref: Gmelin:1782598 "Gmelin Registry Number" xref: Beilstein:2960023 "Beilstein Registry Number" is_a: CHEBI:37089 [Term] id: CHEBI:33639 name: ortho- and peri-fused compounds def: "Polycyclic compounds in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms." [] synonym: "ortho- and peri-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35293 [Term] id: CHEBI:33599 name: spiro compounds def: "Compounds having one atom as the only common member of two rings." [] synonym: "spiro compound" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "spiro-fused compounds" RELATED [IUPAC:] synonym: "spirofused compounds" RELATED [ChEBI:] is_a: CHEBI:33635 [Term] id: CHEBI:37948 name: oxaspiro compounds is_a: CHEBI:33599 [Term] id: CHEBI:35990 name: bridged compounds is_a: CHEBI:33635 [Term] id: CHEBI:33640 name: polycyclic cages def: "Polycyclic compounds having the shape of a cage." [] synonym: "cage compound" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35990 [Term] id: CHEBI:6824 name: hexamethylenetetramine synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC:] synonym: "HMT" RELATED [NIST Chemistry WebBook:] synonym: "HMTA" RELATED [NIST Chemistry WebBook:] synonym: "Hexamethylentetramin" RELATED [NIST Chemistry WebBook:] synonym: "Uritone" RELATED BRAND_NAME [ChemIDplus:] synonym: "Urotropin" RELATED BRAND_NAME [ChemIDplus:] synonym: "hexamethylenamine" RELATED [ChemIDplus:] synonym: "hexamethylene tetramine" RELATED [ChemIDplus:] synonym: "hexamethylenetetramine" EXACT [NIST Chemistry WebBook:] synonym: "hexamethylentetraminum" RELATED [ChemIDplus:] synonym: "hexamine" RELATED [ChemIDplus:] synonym: "hexaminum" RELATED [ChemIDplus:] synonym: "methenamine" RELATED INN [ChEBI:] synonym: "metenamina" RELATED INN [ChemIDplus:] synonym: "methenamine" RELATED INN [ChemIDplus:] synonym: "methenaminum" RELATED INN [ChemIDplus:] synonym: "C6H12N4" RELATED FORMULA [KEGG DRUG:] synonym: "C1N2CN3CN1CN(C2)C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" RELATED InChI [ChEBI:] xref: ChemIDplus:100-97-0 "CAS Registry Number" xref: NIST Chemistry WebBook:100-97-0 "CAS Registry Number" xref: Beilstein:2018 "Beilstein Registry Number" xref: Gmelin:26964 "Gmelin Registry Number" xref: KEGG DRUG:D00393 "KEGG DRUG" xref: Patent:US2762799 "Patent" xref: Patent:US2762800 "Patent" is_a: CHEBI:33640 is_a: CHEBI:36047 [Term] id: CHEBI:33655 name: aromatic compounds def: "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character." [] synonym: "aromatic compound" RELATED [IUPAC:] synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC:] synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:33660 name: inorganic aromatic compounds synonym: "inorganic aromatic compound" RELATED [ChEBI:] is_a: CHEBI:33655 [Term] id: CHEBI:38346 name: trioxidotritantalate(1-) synonym: "Ta3O3(-)" RELATED [IUPAC:] synonym: "[Ta3O3](-)" RELATED [ChEBI:] synonym: "tri-mu-oxido-triangulo-tritantalate(3Ta--Ta)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O3Ta3" RELATED FORMULA [ChEBI:] synonym: "O1[Ta]23O[Ta-]24O[Ta]134" RELATED SMILES [ChEBI:] synonym: "InChI=1/3O.3Ta/q;;;;;-1" RELATED InChI [ChEBI:] is_a: CHEBI:33660 is_a: CHEBI:37896 [Term] id: CHEBI:33656 name: antiaromatic compounds def: "Compounds that contain 4n (n =/= 0) pi-electrons in a cyclic planar, or nearly planar, system of alternating single and double bonds." [] synonym: "antiaromatic compound" RELATED [IUPAC:] synonym: "antiaromatic compounds" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:33661 name: monocyclic compounds synonym: "monocyclic compound" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:35568 name: mancude rings def: "Rings having (formally) the maximum number of noncumulative double bonds." [] synonym: "mancude ring" RELATED [ChEBI:] synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC:] synonym: "mancunide-ring systems" RELATED [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:35574 name: inorganic mancude parents synonym: "inorganic mancude-ring parents" RELATED [ChEBI:] is_a: CHEBI:35568 [Term] id: CHEBI:36820 name: ring assemblies def: "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved." [] synonym: "ring assemblies" EXACT IUPAC_NAME [IUPAC:] synonym: "ring assembly" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33595 [Term] id: CHEBI:35545 name: bipyridine synonym: "Bipyridin" RELATED [ChEBI:] synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "bipyridyl" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] is_a: CHEBI:36820 [Term] id: CHEBI:30351 name: 2,2'-bipyridine synonym: "2,2'-Bipyridin" RELATED [ChemIDplus:] synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-bipyridyl" RELATED [IUPAC:] synonym: "2,2'-dipyridine" RELATED [ChemIDplus:] synonym: "2,2'-dipyridyl" RELATED [ChemIDplus:] synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "alpha,alpha'-bipyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "bpy" RELATED [IUPAC:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1ccc(nc1)-c2ccccn2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:113089 "Beilstein Registry Number" xref: ChemIDplus:366-18-7 "CAS Registry Number" xref: NIST Chemistry WebBook:366-18-7 "CAS Registry Number" xref: Gmelin:3720 "Gmelin Registry Number" xref: Gmelin:936807 "Gmelin Registry Number" is_a: CHEBI:35545 [Term] id: CHEBI:30985 name: 4,4'-bipyridine synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4'-bipyridyl" RELATED [ChemIDplus:] synonym: "4,4'-bpy" RELATED [IUPAC:] synonym: "4,4'-dipyridine" RELATED [NIST Chemistry WebBook:] synonym: "4,4'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "4,4-Bipyridin" RELATED [ChEBI:] synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus:] synonym: "gamma,gamma'-bipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "gamma,gamma'-dipyridyl" RELATED [NIST Chemistry WebBook:] synonym: "C10H8N2" RELATED FORMULA [ChEBI:] synonym: "c1cc(ccn1)-c2ccncc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:113176 "Beilstein Registry Number" xref: Gmelin:3759 "Gmelin Registry Number" xref: ChemIDplus:553-26-4 "CAS Registry Number" xref: NIST Chemistry WebBook:553-26-4 "CAS Registry Number" is_a: CHEBI:35545 [Term] id: CHEBI:36822 name: 1,1'-bi(cyclopentylidene) synonym: "1,1'-bi(cyclopentylidene)" EXACT IUPAC_NAME [IUPAC:] synonym: "Delta(1,1')-bicyclopentylidene" RELATED [ChEBI:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CC\\C(C1)=C2\\CCCC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2" RELATED InChI [ChEBI:] xref: Beilstein:2071840 "Beilstein Registry Number" xref: Gmelin:486516 "Gmelin Registry Number" is_a: CHEBI:36820 [Term] id: CHEBI:48520 name: xaliproden synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine" RELATED [ChemIDplus:] synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine" RELATED [ChemIDplus:] synonym: "1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "xaliproden" RELATED INN [ChemIDplus:] synonym: "C24H22F3N" RELATED FORMULA [ChEBI:] synonym: "FC(F)(F)c1cccc(c1)C2=CCN(CCc3ccc4ccccc4c3)CC2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:135354-02-8 "CAS Registry Number" xref: Beilstein:8164054 "Beilstein Registry Number" xref: KEGG DRUG:D06327 "KEGG DRUG" xref: Patent:EP101381 "Patent" xref: Patent:US4521428 "Patent" is_a: CHEBI:35941 is_a: CHEBI:36820 [Term] id: CHEBI:31530 name: edaravone synonym: "1-phenyl-3-methyl-5-oxo-2-pyrazoline" RELATED [ChemIDplus:] synonym: "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one" RELATED [NIST Chemistry WebBook:] synonym: "3-methyl-1-phenyl-2-pyrazolin-5-one" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus:] synonym: "3-methyl-1-phenylpyrazol-5-one" RELATED [NIST Chemistry WebBook:] synonym: "5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C.I. developer 1" RELATED [ChemIDplus:] synonym: "Edaravone" EXACT [KEGG COMPOUND:] synonym: "Radicut" RELATED BRAND_NAME [KEGG DRUG:] synonym: "developer Z" RELATED [ChemIDplus:] synonym: "methylphenylpyrazolone" RELATED [ChemIDplus:] synonym: "norphenazone" RELATED [ChemIDplus:] synonym: "phenyl methyl pyrazolone" RELATED [ChemIDplus:] synonym: "phenylmethylpyrazolone" RELATED [ChemIDplus:] synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=NN(C(=O)C1)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3" RELATED InChI [ChEBI:] xref: Gmelin:241147 "Gmelin Registry Number" xref: Beilstein:609575 "Beilstein Registry Number" xref: ChemIDplus:89-25-8 "CAS Registry Number" xref: KEGG COMPOUND:89-25-8 "CAS Registry Number" xref: NIST Chemistry WebBook:89-25-8 "CAS Registry Number" xref: KEGG COMPOUND:C13008 "KEGG COMPOUND" xref: KEGG DRUG:D01552 "KEGG DRUG" is_a: CHEBI:48578 is_a: CHEBI:36820 [Term] id: CHEBI:50077 name: terthiophene is_a: CHEBI:36820 [Term] id: CHEBI:10335 name: 2,2':5',2''-terthiophene synonym: "2,2',5',2''-terthienyl" RELATED [ChemIDplus:] synonym: "2,2':5',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-terthiophene" RELATED [ChemIDplus:] synonym: "Terthiophene" RELATED [KEGG COMPOUND:] synonym: "alpha-Terthienyl" RELATED [KEGG COMPOUND:] synonym: "C12H8S3" RELATED FORMULA [KEGG COMPOUND:] synonym: "c1csc(c1)-c2ccc(s2)-c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H" RELATED InChI [ChEBI:] xref: ChemIDplus:1081-34-1 "CAS Registry Number" xref: KEGG COMPOUND:1081-34-1 "CAS Registry Number" xref: Beilstein:178604 "Beilstein Registry Number" xref: Beilstein:8392779 "Beilstein Registry Number" xref: KEGG COMPOUND:C08460 "KEGG COMPOUND" is_a: CHEBI:50077 [Term] id: CHEBI:50078 name: 3,2':5',3''-terthiophene synonym: "3,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c2ccc(s2)-c3ccsc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:3546022 "Beilstein Registry Number" xref: ChemIDplus:81294-16-8 "CAS Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50079 name: 2,2':3',2''-terthiophene synonym: "2,2':3',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2ccsc2-c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:4431389 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50080 name: 3,2':3',3''-terthiophene synonym: "3,2':3',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c2ccsc2-c3ccsc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:4426437 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50082 name: 2,2':5',3''-terthiophene synonym: "2,2':5',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2ccc(s2)-c3ccsc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:5941417 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50083 name: 3,2':4',3''-terthiophene synonym: "3,2':4',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1cc(cs1)-c2csc(c2)-c3ccsc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:5940297 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50085 name: 2,3':2',3''-terthiophene synonym: "2,3':2',3''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2ccsc2-c3ccsc3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:4427349 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50089 name: 2,3':4',2''-terthiophene synonym: "2,3':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2cscc2-c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:1642118 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:50090 name: 2,2':4',2''-terthiophene synonym: "2,2':4',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8S3" RELATED FORMULA [ChEBI:] synonym: "c1csc(c1)-c2csc(c2)-c3cccs3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H" RELATED InChI [ChEBI:] xref: Beilstein:13077 "Beilstein Registry Number" is_a: CHEBI:50077 [Term] id: CHEBI:33636 name: bicyclic compounds synonym: "bicyclic compound" RELATED [ChEBI:] is_a: CHEBI:33595 [Term] id: CHEBI:33839 name: macromolecules def: "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." [] synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC:] synonym: "polymer" RELATED [ChEBI:] synonym: "polymer molecule" RELATED [IUPAC:] synonym: "polymers" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:33694 name: biomacromolecules def: "Macromolecules formed by living organisms." [] synonym: "Biopolymere" RELATED [ChEBI:] synonym: "biomacromolecule" RELATED [ChEBI:] synonym: "biopolymer" RELATED [IUPAC:] synonym: "biopolymers" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33839 [Term] id: CHEBI:33695 name: information biomacromolecules synonym: "genetically encoded biomacromolecules" RELATED [ChEBI:] synonym: "genetically encoded biopolymers" RELATED [ChEBI:] synonym: "information biomacromolecule" RELATED [ChEBI:] synonym: "information biopolymers" RELATED [ChEBI:] synonym: "information macromolecule" RELATED [ChEBI:] synonym: "information macromolecules" RELATED [ChEBI:] is_a: CHEBI:33694 [Term] id: CHEBI:36080 name: proteins alt_id: CHEBI:14911 alt_id: CHEBI:13677 def: "Biological macromolecules minimally consisting of one polypeptide chain synthesized at the ribosome." [] synonym: "protein" RELATED [IntEnz:] synonym: "a protein" RELATED [IntEnz:] is_a: CHEBI:33695 [Term] id: CHEBI:38560 name: simple proteins is_a: CHEBI:36080 [Term] id: CHEBI:13850 name: apoproteins def: "An apoprotein is a protein devoid of its characteristic prosthetic group or metal." [] synonym: "apoprotein" EXACT IUPAC_NAME [IUPAC:] synonym: "apoprotein" RELATED [IntEnz:] is_a: CHEBI:38560 [Term] id: CHEBI:2784 name: Apoferritin is_a: CHEBI:13850 [Term] id: CHEBI:2786 name: Apotransferrin is_a: CHEBI:13850 [Term] id: CHEBI:15697 name: apocytochrome c alt_id: CHEBI:13849 alt_id: CHEBI:2782 is_a: CHEBI:13850 [Term] id: CHEBI:39015 name: apolipoproteins def: "Protein components on the surface of lipoprotein." [] synonym: "apolipoprotein" RELATED [ChEBI:] is_a: CHEBI:13850 relationship: is_part_of CHEBI:6495 [Term] id: CHEBI:15033 name: thioredoxin synonym: "thioredoxins" RELATED [ChEBI:] xref: ChemIDplus:52500-60-4 "CAS Registry Number" is_a: CHEBI:38560 [Term] id: CHEBI:15967 name: thioredoxin dithiol alt_id: CHEBI:15239 alt_id: CHEBI:9565 synonym: "thioredoxin" RELATED [IntEnz:] synonym: "Reduced thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Thioredoxin" RELATED [KEGG COMPOUND:] synonym: "C6H9NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:52500-60-4 "CAS Registry Number" xref: KEGG COMPOUND:C00342 "KEGG COMPOUND" is_a: CHEBI:15033 is_a: CHEBI:17999 [Term] id: CHEBI:18191 name: thioredoxin disulfide alt_id: CHEBI:7845 alt_id: CHEBI:14726 alt_id: CHEBI:15240 synonym: "Oxidized thioredoxin" RELATED [KEGG COMPOUND:] synonym: "Thioredoxin disulfide" EXACT [KEGG COMPOUND:] synonym: "Thioredoxin sulfide" RELATED [KEGG COMPOUND:] synonym: "thioredoxin disulfide" EXACT [IntEnz:] synonym: "C6H7NO2S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00343 "KEGG COMPOUND" is_a: CHEBI:15033 is_a: CHEBI:16249 [Term] id: CHEBI:48465 name: glutaredoxin is_a: CHEBI:38560 [Term] id: CHEBI:48466 name: glutaredoxin disulfide alt_id: CHEBI:7839 alt_id: CHEBI:14325 is_a: CHEBI:16249 is_a: CHEBI:48465 [Term] id: CHEBI:48464 name: glutaredoxin dithiol alt_id: CHEBI:14324 alt_id: CHEBI:8795 is_a: CHEBI:48465 is_a: CHEBI:17999 [Term] id: CHEBI:17999 name: protein dithiols alt_id: CHEBI:14953 alt_id: CHEBI:8566 alt_id: CHEBI:14942 synonym: "Protein dithiol" RELATED [KEGG COMPOUND:] synonym: "protein dithiol" RELATED [IntEnz:] synonym: "C7H11N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02315 "KEGG COMPOUND" is_a: CHEBI:36080 [Term] id: CHEBI:5932 name: insulin dithiol is_a: CHEBI:17999 [Term] id: CHEBI:16249 name: protein disulfides alt_id: CHEBI:14952 alt_id: CHEBI:8565 alt_id: CHEBI:14941 synonym: "Protein disulfide" RELATED [KEGG COMPOUND:] synonym: "protein disulfide" RELATED [IntEnz:] synonym: "C7H9N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C02582 "KEGG COMPOUND" is_a: CHEBI:36080 [Term] id: CHEBI:5931 name: insulin is_a: CHEBI:16249 [Term] id: CHEBI:33837 name: conjugated proteins def: "Conjugated protein is a protein that contains a non-peptdide component, usually in stoichiometric proportion." [] synonym: "complex protein" RELATED [COMe:] synonym: "conjugated protein" RELATED [ChEBI:] xref: COMe:PRX000001 "COMe" is_a: CHEBI:36080 [Term] id: CHEBI:35134 name: metalloproteins synonym: "metalloprotein" RELATED [COMe:] xref: COMe:PRX000002 "COMe" is_a: CHEBI:33837 [Term] id: CHEBI:35136 name: iron proteins synonym: "iron protein" RELATED [COMe:] synonym: "iron-containing proteins" RELATED [ChEBI:] xref: COMe:PRX000004 "COMe" is_a: CHEBI:35134 [Term] id: CHEBI:35135 name: iron-sulfur proteins def: "Proteins in which iron is coordinated with cysteine sulfur and also with inorganic sulfur." [] synonym: "iron-sulfur protein" RELATED [ChEBI:] synonym: "iron-sulfur proteins" EXACT IUPAC_NAME [IUPAC:] synonym: "iron-sulphur protein" RELATED [COMe:] xref: COMe:PRX000007 "COMe" is_a: CHEBI:35136 [Term] id: CHEBI:5017 name: ferredoxin def: "A protein containing more than one iron and acid-labile sulfur, that displays electron-transfer activity but not classical enzyme function." [] synonym: "Ferredoxin" EXACT [KEGG COMPOUND:] synonym: "ferredoxin" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:9040-09-9 "CAS Registry Number" xref: KEGG COMPOUND:C01695 "KEGG COMPOUND" is_a: CHEBI:35135 [Term] id: CHEBI:17908 name: oxidized ferredoxin alt_id: CHEBI:7836 alt_id: CHEBI:14717 synonym: "oxidised ferredoxin" RELATED [ChEBI:] synonym: "Oxidized ferredoxin" EXACT [KEGG COMPOUND:] synonym: "oxidized ferredoxin" EXACT [IntEnz:] xref: KEGG COMPOUND:C00139 "KEGG COMPOUND" is_a: CHEBI:5017 [Term] id: CHEBI:16341 name: oxidized adrenodoxin alt_id: CHEBI:14714 alt_id: CHEBI:7832 is_a: CHEBI:48962 is_a: CHEBI:17908 [Term] id: CHEBI:17673 name: oxidized putidaredoxin alt_id: CHEBI:7843 alt_id: CHEBI:14724 is_a: CHEBI:17644 is_a: CHEBI:17908 [Term] id: CHEBI:17513 name: reduced ferredoxin alt_id: CHEBI:8792 alt_id: CHEBI:15024 synonym: "Reduced ferredoxin" EXACT [KEGG COMPOUND:] synonym: "reduced ferredoxin" EXACT [IntEnz:] xref: KEGG COMPOUND:C00138 "KEGG COMPOUND" is_a: CHEBI:5017 [Term] id: CHEBI:16906 name: reduced adrenodoxin alt_id: CHEBI:8786 alt_id: CHEBI:15019 is_a: CHEBI:48962 is_a: CHEBI:17513 [Term] id: CHEBI:14971 name: reduced putidaredoxin is_a: CHEBI:17644 is_a: CHEBI:17513 [Term] id: CHEBI:1176 name: Fe2S2 ferredoxin is_a: CHEBI:5017 [Term] id: CHEBI:48961 name: adrenodoxin-type ferredoxin is_a: CHEBI:1176 [Term] id: CHEBI:17644 name: putidaredoxin alt_id: CHEBI:8649 is_a: CHEBI:48961 [Term] id: CHEBI:48962 name: adrenodoxin is_a: CHEBI:48961 [Term] id: CHEBI:35137 name: hemoproteins def: "Conjugated proteins containing heme as the prosthetic group." [] synonym: "Haemoprotein" RELATED [ChEBI:] synonym: "Haemprotein" RELATED [ChEBI:] synonym: "haem protein" RELATED [COMe:] synonym: "haemoprotein" RELATED [ChEBI:] synonym: "heme protein" RELATED [ChEBI:] synonym: "hemeproteins" RELATED [IUBMB:] synonym: "hemoprotein" RELATED [ChEBI:] xref: COMe:PRX000008 "COMe" is_a: CHEBI:35136 [Term] id: CHEBI:4056 name: cytochromes def: "A cytochrome is a hemoprotein whose characteristic mode of action involves transfer of reducing equivalents associated with a reversible change in oxidation state of the prosthetic group. Formally, this redox change involves a single-electron, reversible equilibrium between the Fe(II) and Fe(III) states of the central iron atom." [] synonym: "Cytochrome" RELATED [KEGG COMPOUND:] synonym: "cytochrome" RELATED [COMe:] synonym: "cytochromes" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01679 "KEGG COMPOUND" xref: COMe:PRX000147 "COMe" is_a: CHEBI:35137 [Term] id: CHEBI:38551 name: cytochrome b synonym: "b-type cytochrome" RELATED [ChEBI:] synonym: "cytochrome b" EXACT [COMe:] xref: COMe:PRX000153 "COMe" is_a: CHEBI:4056 [Term] id: CHEBI:38550 name: cytochrome b1 is_a: CHEBI:38551 [Term] id: CHEBI:16762 name: ferrocytochrome b1 alt_id: CHEBI:14250 alt_id: CHEBI:5036 is_a: CHEBI:38550 is_a: CHEBI:5034 [Term] id: CHEBI:16748 name: ferricytochrome b1 alt_id: CHEBI:5024 alt_id: CHEBI:14244 alt_id: CHEBI:14237 is_a: CHEBI:38550 is_a: CHEBI:5022 [Term] id: CHEBI:38553 name: cytochrome b5 synonym: "cytochrome b5" EXACT [IntEnz:] xref: COMe:PRX000121 "COMe" is_a: CHEBI:38551 [Term] id: CHEBI:18097 name: ferricytochrome b5 alt_id: CHEBI:5025 alt_id: CHEBI:14243 alt_id: CHEBI:14238 synonym: "Ferricytochrome b5" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00996 "KEGG COMPOUND" is_a: CHEBI:38553 is_a: CHEBI:5022 [Term] id: CHEBI:16518 name: ferrocytochrome b5 alt_id: CHEBI:14251 alt_id: CHEBI:5037 synonym: "Ferrocytochrome b5" EXACT [KEGG COMPOUND:] is_a: CHEBI:38553 is_a: CHEBI:5034 [Term] id: CHEBI:38555 name: cytochrome b-561 synonym: "cytochrome b561" RELATED [ChEBI:] is_a: CHEBI:38551 [Term] id: CHEBI:16078 name: ferricytochrome b-561 alt_id: CHEBI:5023 alt_id: CHEBI:14236 synonym: "ferricytochrome b561" RELATED [ChEBI:] synonym: "Ferricytochrome b-561" EXACT [KEGG COMPOUND:] synonym: "ferricytochrome b-561" EXACT [IntEnz:] xref: KEGG COMPOUND:C05305 "KEGG COMPOUND" is_a: CHEBI:38555 is_a: CHEBI:5022 [Term] id: CHEBI:15910 name: ferrocytochrome b-561 alt_id: CHEBI:14249 alt_id: CHEBI:5035 synonym: "ferrocytochrome b561" RELATED [ChEBI:] synonym: "ferrocytochrome b-561" EXACT [IntEnz:] synonym: "Ferrocytochrome b-561" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C05183 "KEGG COMPOUND" is_a: CHEBI:38555 is_a: CHEBI:5034 [Term] id: CHEBI:5034 name: ferrocytochrome b is_a: CHEBI:38551 is_a: CHEBI:15983 [Term] id: CHEBI:5022 name: ferricytochrome b is_a: CHEBI:38551 is_a: CHEBI:15719 [Term] id: CHEBI:15719 name: ferricytochrome alt_id: CHEBI:5021 alt_id: CHEBI:14235 def: "Any cytochrome containing a ferriheme." [] synonym: "Ferricytochrome" EXACT [KEGG COMPOUND:] synonym: "ferricytochrome" EXACT [IntEnz:] xref: KEGG COMPOUND:C00923 "KEGG COMPOUND" is_a: CHEBI:4056 [Term] id: CHEBI:15983 name: ferrocytochrome alt_id: CHEBI:14248 alt_id: CHEBI:5033 def: "Any cytochrome containing a ferroheme." [] synonym: "ferrocytochrome" EXACT [IntEnz:] synonym: "Ferrocytochrome" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00924 "KEGG COMPOUND" is_a: CHEBI:4056 [Term] id: CHEBI:16928 name: ferrocytochrome c alt_id: CHEBI:5038 alt_id: CHEBI:8789 alt_id: CHEBI:14253 alt_id: CHEBI:14256 is_a: CHEBI:18070 is_a: CHEBI:15983 [Term] id: CHEBI:16707 name: ferrocytochrome c2 alt_id: CHEBI:5041 alt_id: CHEBI:14254 is_a: CHEBI:16928 is_a: CHEBI:38557 [Term] id: CHEBI:17714 name: ferrocytochrome c3 alt_id: CHEBI:14255 alt_id: CHEBI:8790 alt_id: CHEBI:5042 synonym: "ferrocytochrome c3" EXACT [IntEnz:] synonym: "Reduced cytochrome c3" RELATED [KEGG COMPOUND:] synonym: "Ferrocytochrome c3" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02684 "KEGG COMPOUND" is_a: CHEBI:16928 is_a: CHEBI:4069 [Term] id: CHEBI:5039 name: ferrocytochrome c-552.5 is_a: CHEBI:16928 is_a: CHEBI:38558 [Term] id: CHEBI:15856 name: ferrocytochrome c-553 alt_id: CHEBI:5040 alt_id: CHEBI:14252 is_a: CHEBI:4066 is_a: CHEBI:16928 [Term] id: CHEBI:18070 name: cytochrome c alt_id: CHEBI:4062 alt_id: CHEBI:5745 alt_id: CHEBI:38552 alt_id: CHEBI:14407 synonym: "Cytochrome C" EXACT [KEGG COMPOUND:] synonym: "Holocytochrome c" RELATED [KEGG COMPOUND:] synonym: "c-type cytochrome" RELATED [ChEBI:] synonym: "holocytochrome c" RELATED [IntEnz:] xref: COMe:PRX000154 "COMe" xref: KEGG COMPOUND:9007-43-6 "CAS Registry Number" xref: KEGG COMPOUND:C00524 "KEGG COMPOUND" xref: KEGG COMPOUND:C02416 "KEGG COMPOUND" is_a: CHEBI:4056 [Term] id: CHEBI:15991 name: ferricytochrome c alt_id: CHEBI:5026 alt_id: CHEBI:14240 alt_id: CHEBI:14245 is_a: CHEBI:18070 [Term] id: CHEBI:5027 name: ferricytochrome c-552.5 is_a: CHEBI:38558 is_a: CHEBI:15991 [Term] id: CHEBI:16448 name: ferricytochrome c2 alt_id: CHEBI:5029 alt_id: CHEBI:14241 is_a: CHEBI:15991 is_a: CHEBI:38557 [Term] id: CHEBI:15691 name: ferricytochrome c3 alt_id: CHEBI:14242 alt_id: CHEBI:5030 is_a: CHEBI:15991 is_a: CHEBI:4069 [Term] id: CHEBI:16951 name: ferricytochrome c-553 alt_id: CHEBI:14239 alt_id: CHEBI:5028 is_a: CHEBI:15991 is_a: CHEBI:4066 [Term] id: CHEBI:38558 name: cytochrome c-552.5 is_a: CHEBI:18070 [Term] id: CHEBI:4066 name: cytochrome c-553 is_a: CHEBI:18070 [Term] id: CHEBI:4069 name: cytochrome c3 synonym: "Cytochrome c3" EXACT [KEGG COMPOUND:] synonym: "cytochrome c3" EXACT [IntEnz:] synonym: "tetrahaem cytochrome c3" RELATED [COMe:] xref: KEGG COMPOUND:C06012 "KEGG COMPOUND" xref: COMe:PRX000804 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:38557 name: cytochrome c2 is_a: CHEBI:18070 [Term] id: CHEBI:4067 name: cytochrome c1 synonym: "Cytochrome c1" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:9035-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C02021 "KEGG COMPOUND" xref: COMe:PRX000247 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:38556 name: cytochrome f synonym: "cytochrome f" EXACT [COMe:] xref: COMe:PRX000248 "COMe" is_a: CHEBI:18070 [Term] id: CHEBI:5386 name: globins synonym: "Globin" RELATED [KEGG COMPOUND:] synonym: "pentacoordinate globin" RELATED [COMe:] xref: KEGG COMPOUND:C06258 "KEGG COMPOUND" xref: COMe:PRX000257 "COMe" is_a: CHEBI:35137 [Term] id: CHEBI:35143 name: hemoglobin synonym: "haemoglobin" RELATED [ChEBI:] synonym: "hemoglobin" EXACT [ChEBI:] synonym: "vertebrate haemoglobin" RELATED [COMe:] xref: COMe:PRX000321 "COMe" is_a: CHEBI:5386 [Term] id: CHEBI:7861 name: oxyhemoglobin synonym: "Oxyhemoglobin" EXACT [KEGG COMPOUND:] synonym: "oxyhaemoglobin" RELATED [ChEBI:] xref: ChemIDplus:9061-63-6 "CAS Registry Number" xref: KEGG COMPOUND:C05781 "KEGG COMPOUND" is_a: CHEBI:35143 [Term] id: CHEBI:5656 name: deoxyhemoglobin synonym: "Hemoglobin" RELATED [KEGG COMPOUND:] synonym: "deoxyhaemoglobin" RELATED [ChEBI:] synonym: "deoxyhemoglobin" EXACT [ChemIDplus:] xref: ChemIDplus:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:9008-02-0 "CAS Registry Number" xref: KEGG COMPOUND:C01708 "KEGG COMPOUND" is_a: CHEBI:35143 [Term] id: CHEBI:35144 name: leghemoglobin def: "Any of the family of hemoglobin-like proteins first identified in root nodules of leguminous plants." [] synonym: "leghaemoglobin" RELATED [ChEBI:] synonym: "leghemoglobin" EXACT [ChEBI:] synonym: "symbiotic plant globin" RELATED [COMe:] xref: COMe:PRX000320 "COMe" is_a: CHEBI:5386 [Term] id: CHEBI:17423 name: ferrileghemoglobin alt_id: CHEBI:14247 alt_id: CHEBI:5031 synonym: "ferric leghaemoglobin" RELATED [ChEBI:] synonym: "ferric leghemoglobin" RELATED [ChEBI:] synonym: "ferrileghemoglobin" EXACT [IntEnz:] synonym: "Ferrileghemoglobin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02683 "KEGG COMPOUND" is_a: CHEBI:35144 [Term] id: CHEBI:17373 name: ferroleghemoglobin alt_id: CHEBI:14258 alt_id: CHEBI:5043 synonym: "ferrous leghaemoglobin" RELATED [ChEBI:] synonym: "ferrous leghemoglobin" RELATED [ChEBI:] synonym: "ferroleghemoglobin" EXACT [IntEnz:] synonym: "Ferroleghemoglobin" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C02685 "KEGG COMPOUND" is_a: CHEBI:35144 [Term] id: CHEBI:7044 name: myoglobin synonym: "Myoglobin" EXACT [KEGG COMPOUND:] synonym: "vertebrate myoglobin" RELATED [COMe:] xref: KEGG COMPOUND:C05782 "KEGG COMPOUND" xref: COMe:PRX000322 "COMe" is_a: CHEBI:5386 [Term] id: CHEBI:36074 name: heme-thiolate proteins synonym: "haem-thiolate protein" RELATED [COMe:] synonym: "heme-thiolate proteins" EXACT [IUBMB:] xref: COMe:PRX000150 "COMe" is_a: CHEBI:35137 [Term] id: CHEBI:38559 name: cytochrome P450 synonym: "CYP" RELATED [ChEBI:] synonym: "P450 protein" RELATED [COMe:] synonym: "cytochrome P-450" RELATED [IntEnz:] synonym: "cytochrome P450" EXACT IUPAC_NAME [IUPAC:] xref: COMe:PRX000645 "COMe" is_a: CHEBI:36074 [Term] id: CHEBI:4057 name: oxidized cytochrome P450 is_a: CHEBI:38559 [Term] id: CHEBI:4058 name: reduced cytochrome P450 is_a: CHEBI:38559 [Term] id: CHEBI:49111 name: molybdenum proteins is_a: CHEBI:35134 [Term] id: CHEBI:49112 name: molybdenum-pyranopterin proteins is_a: CHEBI:49111 is_a: CHEBI:49113 [Term] id: CHEBI:49118 name: sulfite oxidase is_a: CHEBI:49112 [Term] id: CHEBI:49121 name: molybdenum-bis(pyranopterin) proteins is_a: CHEBI:49116 is_a: CHEBI:49111 [Term] id: CHEBI:49119 name: molybdenum formate dehydrogenase is_a: CHEBI:49120 is_a: CHEBI:49121 [Term] id: CHEBI:49123 name: dimethyl sulfoxide reductase is_a: CHEBI:49121 [Term] id: CHEBI:49116 name: metal-bis(pyranopterin) proteins is_a: CHEBI:49115 is_a: CHEBI:35134 [Term] id: CHEBI:49117 name: tungsten-bis(pyranopterin) proteins is_a: CHEBI:49116 [Term] id: CHEBI:49122 name: tungsten formate dehydrogenase is_a: CHEBI:49120 is_a: CHEBI:49117 [Term] id: CHEBI:49120 name: formate dehydrogenase is_a: CHEBI:49116 [Term] id: CHEBI:49113 name: metal-pyranopterin proteins is_a: CHEBI:49115 is_a: CHEBI:35134 [Term] id: CHEBI:36072 name: organic prosthetic group proteins synonym: "organic prosthetic group protein" RELATED [COMe:] xref: COMe:PRX000230 "COMe" is_a: CHEBI:33837 [Term] id: CHEBI:5086 name: flavoproteins synonym: "Flavoprotein" RELATED [KEGG COMPOUND:] synonym: "flavoprotein" RELATED [IntEnz:] xref: KEGG COMPOUND:C06411 "KEGG COMPOUND" xref: COMe:PRX000269 "COMe" is_a: CHEBI:36072 [Term] id: CHEBI:49114 name: pterin proteins is_a: CHEBI:36072 [Term] id: CHEBI:49115 name: pyranopterin proteins is_a: CHEBI:49114 [Term] id: CHEBI:6495 name: lipoproteins def: "Clathrate complexes consisting of a lipid enwrapped in a protein host without covalent binding in such a way that the complex has a hydrophilic outer surface consisting of all the protein and the polar ends of any phospholipids." [] synonym: "Lipoprotein" RELATED [KEGG COMPOUND:] synonym: "lipoproteins" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C01834 "KEGG COMPOUND" is_a: CHEBI:33837 is_a: CHEBI:39024 [Term] id: CHEBI:39025 name: high-density lipoproteins def: "A class of lipoproteins of small size (4-13 nm) and dense (greater than 1.063 g/ml) particles. They are synthesized in the liver without a lipid core, accumulate cholesterol esters from peripheral tissues and transport them to the liver for re-utilization or elimination from the body (the reverse cholesterol transport)." [] synonym: "alpha-lipoproteins" RELATED [ChEBI:] synonym: "HDL" RELATED [ChEBI:] synonym: "high-density lipoprotein" RELATED [ChEBI:] is_a: CHEBI:6495 [Term] id: CHEBI:47775 name: high-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to high-density lipoproteins (HDL)." [] synonym: "alpha-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "HDL cholesterol" RELATED [ChEBI:] synonym: "HDL-C" RELATED [ChEBI:] relationship: is_part_of CHEBI:39025 [Term] id: CHEBI:39026 name: low-density lipoproteins def: "A class of lipoproteins of small size (18-25 nm) and low density (1.019-1.063 g/ml) particles with a core composed mainly of cholesterol esters and smaller amounts of triglycerides. The surface monolayer consists mostly of phospholipids, a single copy of apolipoprotein B-100, and free cholesterol molecules. The main function of LDL is to transport cholesterol and cholesterol esters from the liver." [] synonym: "beta-lipoproteins" RELATED [ChEBI:] synonym: "LDL" RELATED [ChEBI:] synonym: "low-density lipoprotein" RELATED [ChEBI:] is_a: CHEBI:6495 [Term] id: CHEBI:47774 name: low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to low-density lipoproteins (LDL)." [] synonym: "beta-lipoprotein cholesterol" RELATED [ChEBI:] synonym: "LDL cholesterol" RELATED [ChEBI:] synonym: "LDL-C" RELATED [ChEBI:] relationship: is_part_of CHEBI:39026 [Term] id: CHEBI:39027 name: very-low-density lipoproteins def: "A class of lipoproteins of large size (30-80 nm), very low density (0.93-1.006 g/ml) particles with a core composed mainly of triglycerides and a surface monolayer of phospholipids and cholesterol into which are imbedded the apolipoproteins B, E, and C. VLDL facilitate the transport of endogenously made triglycerides to extrahepatic tissues." [] synonym: "VLDL" RELATED [ChEBI:] synonym: "pre-beta-lipoproteins" RELATED [ChEBI:] synonym: "very-low-density lipoprotein" RELATED [ChEBI:] is_a: CHEBI:6495 [Term] id: CHEBI:47773 name: very-low-density lipoprotein cholesterol def: "Cholesterol esters and free cholesterol which are contained in or bound to very low density lipoproteins (VLDL)." [] synonym: "VLDL cholesterol" RELATED [ChEBI:] synonym: "VLDL-C" RELATED [ChEBI:] synonym: "pre-beta-lipoprotein cholesterol" RELATED [ChEBI:] relationship: is_part_of CHEBI:39027 [Term] id: CHEBI:37997 name: homopolymer molecules def: "Macromolecules derived from one species of (real, implicit or hypothetical) monomer." [] synonym: "homopolymer" RELATED [IUPAC:] synonym: "homopolymer molecule" RELATED [ChEBI:] synonym: "homopolymers" RELATED [ChEBI:] is_a: CHEBI:33839 [Term] id: CHEBI:17246 name: poly(vinyl alcohol) alt_id: CHEBI:26209 alt_id: CHEBI:14866 alt_id: CHEBI:8328 synonym: "poly(1-hydroxyethylene)" EXACT IUPAC_NAME [IUPAC:] synonym: "poly(vinyl alcohol)" EXACT [IUPAC:] synonym: "polyvinyl alcohol" RELATED [IntEnz:] synonym: "PVA" RELATED [KEGG COMPOUND:] synonym: "Polyvinyl alcohol" RELATED [KEGG COMPOUND:] synonym: "(C2H4O)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00980 "KEGG COMPOUND" is_a: CHEBI:37997 is_a: CHEBI:35703 [Term] id: CHEBI:16571 name: oxidized polyvinyl alcohol alt_id: CHEBI:7842 alt_id: CHEBI:25748 alt_id: CHEBI:14723 is_a: CHEBI:17246 [Term] id: CHEBI:32028 name: poly(vinyl acetate) is_a: CHEBI:37997 [Term] id: CHEBI:24433 name: groups def: "A group is a defined linked collection of atoms or a single atom within a molecular entity." [] synonym: "Gruppe" RELATED [ChEBI:] synonym: "Rest" RELATED [ChEBI:] synonym: "group" EXACT IUPAC_NAME [IUPAC:] synonym: "groupe" RELATED [IUPAC:] is_a: CHEBI:24431 relationship: is_part_of CHEBI:36357 [Term] id: CHEBI:33250 name: atoms alt_id: CHEBI:22671 alt_id: CHEBI:23907 def: "An atom is the smallest particle still characterizing a chemical element." [] synonym: "element" RELATED [ChEBI:] synonym: "atom" EXACT IUPAC_NAME [IUPAC:] synonym: "elements" RELATED [ChEBI:] relationship: is_part_of CHEBI:24433 [Term] id: CHEBI:33252 name: atomic nucleus def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." [] synonym: "Atomkern" RELATED [ChEBI:] synonym: "Kern" RELATED [ChEBI:] synonym: "nucleo" RELATED [IUPAC:] synonym: "nucleo atomico" RELATED [ChEBI:] synonym: "noyau" RELATED [IUPAC:] synonym: "noyau atomique" RELATED [ChEBI:] synonym: "nuclei" RELATED [ChEBI:] synonym: "nucleus" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleus atomi" RELATED [ChEBI:] relationship: is_part_of CHEBI:33250 is_a: CHEBI:36347 [Term] id: CHEBI:33253 name: nucleon def: "Heavy nuclear particle: proton or neutron." [] synonym: "Nukleon" RELATED [ChEBI:] synonym: "Nukleonen" RELATED [ChEBI:] synonym: "nucleon" EXACT [IUPAC:] synonym: "nucleon" EXACT [IUPAC:] synonym: "nucleon" EXACT IUPAC_NAME [IUPAC:] synonym: "nucleons" RELATED [ChEBI:] relationship: is_part_of CHEBI:33252 is_a: CHEBI:36339 is_a: CHEBI:36347 [Term] id: CHEBI:30222 name: neutron def: "Nuclear particle of zero charge, spin 1/2 and rest mass of 1.008664904(14) u." [] synonym: "(1)0n" RELATED [ChEBI:] synonym: "n" RELATED [IUPAC:] synonym: "neutron" EXACT [ChEBI:] synonym: "neutron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33253 [Term] id: CHEBI:10545 name: electron def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "beta" RELATED [IUPAC:] synonym: "beta-particle" RELATED [IUPAC:] synonym: "beta(-)" RELATED [ChEBI:] synonym: "beta-particle" RELATED [IUPAC:] synonym: "e" RELATED [IUPAC:] synonym: "e-" RELATED [KEGG COMPOUND:] synonym: "e(-)" RELATED [IUPAC:] synonym: "electron" EXACT IUPAC_NAME [IUPAC:] synonym: "electron" EXACT [KEGG COMPOUND:] synonym: "negatron" RELATED [IUPAC:] xref: KEGG COMPOUND:C05359 "KEGG COMPOUND" relationship: is_part_of CHEBI:33250 is_a: CHEBI:36338 relationship: is_part_of CHEBI:30213 relationship: is_part_of CHEBI:30215 relationship: is_part_of CHEBI:30224 [Term] id: CHEBI:33521 name: metals alt_id: CHEBI:6788 alt_id: CHEBI:25217 synonym: "Metalle" RELATED [ChEBI:] synonym: "metal" RELATED [ChEBI:] synonym: "metaux" RELATED [ChEBI:] synonym: "metales" RELATED [ChEBI:] synonym: "metallum" RELATED [ChEBI:] synonym: "Metal" RELATED [KEGG COMPOUND:] synonym: "Metall" RELATED [ChEBI:] synonym: "metal" EXACT IUPAC_NAME [IUPAC:] synonym: "metals" EXACT [ChEBI:] xref: KEGG COMPOUND:C00050 "KEGG COMPOUND" is_a: CHEBI:33250 [Term] id: CHEBI:25585 name: nonmetals synonym: "Nichtmetall" RELATED [ChEBI:] synonym: "non-metal" RELATED [ChEBI:] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33250 [Term] id: CHEBI:33246 name: inorganic groups def: "An inorganic group is any substituent group which does not contain carbon as a principal element." [] synonym: "inorganic group" RELATED [ChEBI:] is_a: CHEBI:24433 [Term] id: CHEBI:47854 name: halo groups is_a: CHEBI:33246 [Term] id: CHEBI:48229 name: phosphoramidochloridoyl group is_a: CHEBI:33246 [Term] id: CHEBI:48265 name: S-aminosulfonodiimidoyl group is_a: CHEBI:33246 [Term] id: CHEBI:48252 name: aminosulfanyl group is_a: CHEBI:33246 [Term] id: CHEBI:36823 name: pseudohalo groups synonym: "halogenoid group" RELATED [ChEBI:] synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC:] synonym: "pseudohalido group" RELATED [ChEBI:] synonym: "pseudohalogen group" RELATED [IUPAC:] is_a: CHEBI:24433 [Term] id: CHEBI:36825 name: azido group synonym: "-N3" RELATED [IUPAC:] synonym: "N3-" RELATED [IUPAC:] synonym: "azido" EXACT IUPAC_NAME [IUPAC:] synonym: "N3" RELATED FORMULA [ChEBI:] is_a: CHEBI:36823 [Term] id: CHEBI:37577 name: heteroatomic molecular entities def: "A heteroatomic molecular entity is a molecular entity consisting of two or more chemical elements." [] synonym: "chemical compound" RELATED [ChEBI:] synonym: "heteroatomic molecular entity" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:24866 name: salts def: "A salt is an assembly of cations and anions." [] synonym: "Salz" RELATED [ChEBI:] synonym: "Salze" RELATED [ChEBI:] synonym: "ionic compound" RELATED [ChEBI:] synonym: "ionic compounds" RELATED [ChEBI:] synonym: "sal" RELATED [ChEBI:] synonym: "sales" RELATED [ChEBI:] synonym: "salt" EXACT IUPAC_NAME [IUPAC:] synonym: "sel" RELATED [ChEBI:] synonym: "sels" RELATED [ChEBI:] is_a: CHEBI:37577 [Term] id: CHEBI:24868 name: organic salts synonym: "organic salt" RELATED [ChEBI:] synonym: "organisches Salz" RELATED [ChEBI:] is_a: CHEBI:24866 [Term] id: CHEBI:35095 name: 4-(dimethylamino)benzenediazonium tetrafluoroborate synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:] synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" RELATED [ChemIDplus:] synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" RELATED [ChemIDplus:] synonym: "4-dimethylaminobenzenediazonium fluoroborate" RELATED [ChemIDplus:] synonym: "DDF" RELATED [KEGG COMPOUND:] synonym: "p-N,N-(Dimethylamino)phenyldiazonium fluoroborate" RELATED [KEGG COMPOUND:] synonym: "C8H10BF4N3" RELATED FORMULA [ChEBI:] synonym: "F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:24564-52-1 "CAS Registry Number" xref: KEGG COMPOUND:24564-52-1 "CAS Registry Number" xref: Beilstein:3795896 "Beilstein Registry Number" xref: KEGG COMPOUND:C13681 "KEGG COMPOUND" is_a: CHEBI:24868 [Term] id: CHEBI:48296 name: diclofenac epolamine synonym: "1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "DHEP" RELATED [ChemIDplus:] synonym: "DIEP" RELATED [ChemIDplus:] synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" RELATED [ChemIDplus:] synonym: "diclofenac hydroxyethylpyrrolidine" RELATED [ChemIDplus:] synonym: "diclofenac-epolamine" RELATED [ChemIDplus:] synonym: "C20H24Cl2N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc2ccccc2Nc3c(Cl)cccc3Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2/fC14H10Cl2NO2.C6H14NO/h;7H/q-1;+1" RELATED InChI [ChEBI:] xref: ChemIDplus:119623-66-4 "CAS Registry Number" xref: Beilstein:6837284 "Beilstein Registry Number" is_a: CHEBI:24868 [Term] id: CHEBI:50220 name: malate salts def: "Salts of malic acid." [] synonym: "malate salt" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:50221 name: maleate salts def: "Salts from maleic acid." [] synonym: "maleate salt" RELATED [ChEBI:] is_a: CHEBI:24868 [Term] id: CHEBI:50356 name: organic iodide salts is_a: CHEBI:24868 [Term] id: CHEBI:35504 name: addition compounds def: "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds." [] synonym: "addition compound" RELATED [ChEBI:] is_a: CHEBI:37577 [Term] id: CHEBI:35505 name: hydrates def: "A hydrate is an addition compound that contains water in weak chemical combination with another compound." [] synonym: "hydrate" RELATED [ChEBI:] is_a: CHEBI:35504 [Term] id: CHEBI:30115 name: aluminium trichloride hexahydrate synonym: "AlCl3.6H2O" RELATED [IUPAC:] synonym: "aluminium chloride hexahydrate" RELATED [ChEBI:] synonym: "aluminium chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "aluminium trichloride hexahydrate" EXACT [IUPAC:] synonym: "aluminium(III) chloride hexahydrate" RELATED [IUPAC:] synonym: "aluminum chloride hexahydrate" RELATED [ChemIDplus:] synonym: "aluminum trichloride hexahydrate" RELATED [ChemIDplus:] synonym: "AlCl3H12O6" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3/fAl.3Cl.6H2O/h;3*1h;;;;;;/qm;3*-1;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:7784-13-6 "CAS Registry Number" xref: Gmelin:8243 "Gmelin Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:3566 name: cetylpyridinium chloride monohydrate synonym: "1-hexadecylpyridinium chloride monohydrate" RELATED [ChemIDplus:] synonym: "1-hexadecylpyridinium chloride--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "cetylpyridinium chloride monohydrate" EXACT [ChemIDplus:] synonym: "C21H38N.H2O.Cl" RELATED FORMULA [KEGG COMPOUND:] synonym: "C21H40ClNO" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]O[H].CCCCCCCCCCCCCCCC[n+]1ccccc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1/fC21H38N.Cl.H2O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] xref: ChemIDplus:6004-24-6 "CAS Registry Number" xref: KEGG COMPOUND:6004-24-6 "CAS Registry Number" xref: Gmelin:717786 "Gmelin Registry Number" xref: KEGG COMPOUND:C11307 "KEGG COMPOUND" is_a: CHEBI:35505 [Term] id: CHEBI:30176 name: disodium perborate hexahydrate synonym: "Na2[B2(O2)2(OH)4].6H2O" RELATED [ChEBI:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)" EXACT IUPAC_NAME [IUPAC:] synonym: "H16B2Na2O14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:10486-00-7 "CAS Registry Number" xref: Gmelin:293722 "Gmelin Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:32138 name: sodium acetate trihydrate synonym: "Sodium acetate trihydrate" EXACT [KEGG COMPOUND:] synonym: "sodium acetate--water (1/3)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H3O2.Na.3H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C2H9NaO5" RELATED FORMULA [ChEBI:] synonym: "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1/fC2H3O2.Na.3H2O/q-1;m;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:6131-90-4 "CAS Registry Number" xref: KEGG COMPOUND:C13247 "KEGG COMPOUND" is_a: CHEBI:35505 [Term] id: CHEBI:32586 name: sodium sulfate decahydrate synonym: "Glauber's salt" RELATED [ChemIDplus:] synonym: "Glaubersalz" RELATED [ChEBI:] synonym: "Na2SO4.10H2O" RELATED [IUPAC:] synonym: "disodium sulfate decahydrate" RELATED [ChemIDplus:] synonym: "sodium sulfate decahydrate" EXACT [IUPAC:] synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium sulphate decahydrate" RELATED [ChEBI:] synonym: "Na2H20SO14" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2/f2Na.O4S.10H2O/q2m;-2;;;;;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:7727-73-3 "CAS Registry Number" xref: Gmelin:7902 "Gmelin Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:32150 name: sodium thiosulfate pentahydrate synonym: "Na2S2O3.5H2O" RELATED [IUPAC:] synonym: "Sodium thiosulfate" RELATED [KEGG COMPOUND:] synonym: "disodium thiosulfate pentahydrate" RELATED [ChemIDplus:] synonym: "sodium sulfurothioate--water (1/5)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium thiosulfate pentahydrate" EXACT [ChemIDplus:] synonym: "thiosulfuric acid, disodium salt, pentahydrate" RELATED [ChemIDplus:] synonym: "H10Na2O8S2" RELATED FORMULA [ChEBI:] synonym: "O3S2.2Na.5H2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2/f2Na.O3S2.5H2O/q2m;-2;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:10102-17-7 "CAS Registry Number" xref: KEGG COMPOUND:10102-17-7 "CAS Registry Number" xref: KEGG COMPOUND:C12488 "KEGG COMPOUND" is_a: CHEBI:35505 [Term] id: CHEBI:35511 name: hydrazine hydrate synonym: "Hydrazine hydroxide" RELATED [ChemIDplus:] synonym: "Hydrazine monohydrate" RELATED [ChemIDplus:] synonym: "Hydrazinium hydroxide" RELATED [ChemIDplus:] synonym: "hydrazine--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4N2.H2O" RELATED FORMULA [ChemIDplus:] synonym: "H6N2O" RELATED FORMULA [ChEBI:] synonym: "NN.[H]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4N2.H2O/c1-2;/h1-2H2;1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:7803-57-8 "CAS Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:38888 name: borax synonym: "Jaikin" RELATED [ChemIDplus:] synonym: "Na2[B4O5(OH)4].8H2O" RELATED [IUPAC:] synonym: "borax" EXACT [ChemIDplus:] synonym: "disodium tetraborate decahydrate" RELATED [ChemIDplus:] synonym: "sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium borate decahydrate" RELATED [ChemIDplus:] synonym: "sodium tetraborate decahydrate" RELATED [ChemIDplus:] synonym: "B4H20Na2O17" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;" RELATED InChI [ChEBI:] xref: ChemIDplus:1303-96-4 "CAS Registry Number" xref: Gmelin:48074 "Gmelin Registry Number" is_a: CHEBI:35505 [Term] id: CHEBI:5957 name: ipratropium bromide hydrate synonym: "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide--water (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "Atrovent" RELATED [KEGG DRUG:] synonym: "ipratropium bromide" RELATED [ChemIDplus:] synonym: "ipratropium bromide hydrate" EXACT [ChemIDplus:] synonym: "C20H30NO3.H2O.Br" RELATED FORMULA [KEGG DRUG:] synonym: "C20H32BrNO4" RELATED FORMULA [ChEBI:] synonym: "[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c3ccccc3)[N@+]2(C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;/fC20H30NO3.Br.H2O/h;1h;/qm;-1;" RELATED InChI [ChEBI:] xref: ChemIDplus:66985-17-9 "CAS Registry Number" xref: KEGG DRUG:D02212 "KEGG DRUG" is_a: CHEBI:35505 [Term] id: CHEBI:6503 name: lisinopril dihydrate synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate" RELATED [ChemIDplus:] synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "Lisinopril" RELATED [ChemIDplus:] synonym: "Lisinopril dihydrate" EXACT [ChemIDplus:] synonym: "Renacor" RELATED [ChemIDplus:] synonym: "C21H31N3O5.2H2O" RELATED FORMULA [KEGG DRUG:] synonym: "C21H35N3O7" RELATED FORMULA [ChEBI:] synonym: "[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1/f/h26,28H;;" RELATED InChI [ChEBI:] xref: ChemIDplus:83915-83-7 "CAS Registry Number" xref: Beilstein:9460785 "Beilstein Registry Number" xref: KEGG DRUG:D00362 "KEGG DRUG" is_a: CHEBI:35674 is_a: CHEBI:35505 [Term] id: CHEBI:6770 name: meropenem trihydrate synonym: "[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1/f/h24H;;;" RELATED InChI [ChEBI:] is_a: CHEBI:36047 is_a: CHEBI:35505 [Term] id: CHEBI:33240 name: coordination entities def: "A coordination entity is an assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands)." [] synonym: "coordination compounds" RELATED [ChEBI:] synonym: "coordination entity" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37577 [Term] id: CHEBI:37442 name: coronates def: "Chelate complexes of crown compounds (coronands)." [] synonym: "coronate" RELATED [ChEBI:] synonym: "coronates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33240 [Term] id: CHEBI:50312 name: onium compounds is_a: CHEBI:37577 [Term] id: CHEBI:50313 name: onium cations def: "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families." [] synonym: "onium cations" EXACT IUPAC_NAME [IUPAC:] synonym: "onium ion" RELATED [ChEBI:] synonym: "onium ions" RELATED [ChEBI:] is_a: CHEBI:50312 [Term] id: CHEBI:50314 name: fluoronium synonym: "H2F(+)" RELATED [IUPAC:] synonym: "[FH2](+)" RELATED [ChEBI:] synonym: "fluoranium" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC:] synonym: "FH2" RELATED FORMULA [ChEBI:] synonym: "[H][F+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH2/h1H2/q+1" RELATED InChI [ChEBI:] is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:29228 [Term] id: CHEBI:50315 name: chloronium synonym: "H2Cl(+)" RELATED [IUPAC:] synonym: "[ClH2](+)" RELATED [IUPAC:] synonym: "chloranium" EXACT IUPAC_NAME [IUPAC:] synonym: "chloronium" EXACT IUPAC_NAME [IUPAC:] synonym: "ClH2" RELATED FORMULA [ChEBI:] synonym: "[H][Cl+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClH2/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:331 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:17883 [Term] id: CHEBI:50316 name: bromonium synonym: "H2Br(+)" RELATED [IUPAC:] synonym: "[BrH2](+)" RELATED [ChEBI:] synonym: "bromanium" EXACT IUPAC_NAME [IUPAC:] synonym: "bromonium" EXACT IUPAC_NAME [IUPAC:] synonym: "BrH2" RELATED FORMULA [ChEBI:] synonym: "[H][Br+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BrH2/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:719134 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:47266 [Term] id: CHEBI:50317 name: iodonium synonym: "H2I(+)" RELATED [IUPAC:] synonym: "[IH2](+)" RELATED [IUPAC:] synonym: "iodanium" EXACT IUPAC_NAME [IUPAC:] synonym: "iodonium" EXACT IUPAC_NAME [IUPAC:] synonym: "H2I" RELATED FORMULA [ChEBI:] synonym: "[H][I+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2I/h1H2/q+1" RELATED InChI [ChEBI:] xref: Gmelin:1425841 "Gmelin Registry Number" is_a: CHEBI:50313 relationship: is_conjugate_acid_of CHEBI:43451 [Term] id: CHEBI:33731 name: clusters def: "A cluster is a number of metal centres grouped close together which can have direct metal bonding interactions or interactions through a bridging ligand, but are not necessarily held together by these interactions." [] synonym: "cluster" EXACT IUPAC_NAME [IUPAC:] synonym: "cluster compound" RELATED [ChEBI:] synonym: "cluster compounds" RELATED [ChEBI:] synonym: "polynuclear clusters" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36357 [Term] id: CHEBI:33732 name: homonuclear clusters synonym: "homo-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] synonym: "homonuclear cluster" RELATED [ChEBI:] is_a: CHEBI:33731 [Term] id: CHEBI:33735 name: polyboron clusters synonym: "cluster compounds of boron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33732 [Term] id: CHEBI:33733 name: heteronuclear clusters synonym: "hetero-nuclear clusters" EXACT IUPAC_NAME [IUPAC:] synonym: "heteronuclear cluster" RELATED [ChEBI:] is_a: CHEBI:33731 [Term] id: CHEBI:25214 name: metal-sulfur clusters def: "A metal-sulfur cluster is a unit comprising two or more metal atoms and bridging sulfur ligand(s)." [] synonym: "metal-sulfur cluster" RELATED [ChEBI:] synonym: "metallo-sulfur cluster" RELATED [ChEBI:] is_a: CHEBI:26348 is_a: CHEBI:33733 [Term] id: CHEBI:37896 name: metal-oxygen clusters synonym: "metal-oxygen cluster" RELATED [ChEBI:] is_a: CHEBI:33733 [Term] id: CHEBI:39022 name: inclusion compounds def: "An inclusion compound is a complex in which one component (the host) forms a cavity or, in the case of a crystal, a crystal lattice containing spaces in the shape of long tunnels or channels in which molecular entities of a second chemical species (the guest) are located. There is no covalent bonding between guest and host, the attraction being generally due to van der Waals forces." [] synonym: "inclusion complex" RELATED [IUPAC:] synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36357 [Term] id: CHEBI:39024 name: clathrate compounds def: "Inclusion compounds in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules." [] synonym: "Clathrat" RELATED [ChEBI:] synonym: "Clathratverbindung" RELATED [ChEBI:] synonym: "Klathrat" RELATED [ChEBI:] synonym: "Klathratverbindung" RELATED [ChEBI:] synonym: "cage compound" RELATED [IUPAC:] synonym: "clathrate" RELATED [ChEBI:] synonym: "clathrate compound" RELATED [ChEBI:] synonym: "clathrates" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:39022 [Term] id: CHEBI:35365 name: metal oxide cage compounds synonym: "metal oxide cage" RELATED [ChEBI:] synonym: "metal oxide cage complex" RELATED [ChEBI:] is_a: CHEBI:39024 [Term] id: CHEBI:46662 name: minerals def: "A mineral is a naturally occurring substance formed through geological processes that has a characteristic chemical composition, a highly ordered atomic structure and specific physical properties." [] synonym: "Minerale" RELATED [ChEBI:] synonym: "mineral" RELATED [ChEBI:] synonym: "mineraux" RELATED [ChEBI:] synonym: "mineral" RELATED [ChEBI:] synonym: "minerales" RELATED [ChEBI:] is_a: CHEBI:36357 [Term] id: CHEBI:46663 name: silicate minerals is_a: CHEBI:46662 [Term] id: CHEBI:46661 name: asbestos def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." [] synonym: "Asbest" RELATED [ChemIDplus:] synonym: "asbesto" RELATED [ChEBI:] synonym: "asbestos" EXACT [ChemIDplus:] xref: ChemIDplus:1332-21-4 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46677 name: amphibole asbestos def: "A class of asbestos minerals that includes silicates of magnesium, iron, calcium, and sodium." [] synonym: "Hornblendeasbest" RELATED [ChemIDplus:] synonym: "amphibole" RELATED [ChemIDplus:] synonym: "amphibole-group minerals" RELATED [ChemIDplus:] synonym: "amphiboles" RELATED [ChemIDplus:] synonym: "anfibol" RELATED [ChEBI:] synonym: "anfiboles" RELATED [ChEBI:] xref: ChemIDplus:1318-09-8 "CAS Registry Number" is_a: CHEBI:46661 [Term] id: CHEBI:46666 name: crocidolite asbestos synonym: "Blauasbest" RELATED [ChEBI:] synonym: "Crocidolite" RELATED [ChemIDplus:] synonym: "Crocidolite asbestos" EXACT [ChemIDplus:] synonym: "Fibrous crocidolite asbestos" RELATED [ChemIDplus:] synonym: "Krokydolith" RELATED [ChemIDplus:] synonym: "Krokydolith Asbest" RELATED [ChEBI:] synonym: "Na2Fe3Fe2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Fe5Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Fe(2+)3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] synonym: "blue asbestos" RELATED [ChEBI:] synonym: "Fe5H2Na2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12001-28-4 "CAS Registry Number" xref: Gmelin:1280433 "Gmelin Registry Number" is_a: CHEBI:46665 is_a: CHEBI:46677 [Term] id: CHEBI:46676 name: tremolite asbestos synonym: "Ca2Mg5Si8O22(OH)2" RELATED [ChEBI:] synonym: "Tremolite" RELATED [ChemIDplus:] synonym: "Tremolite asbestos" EXACT [ChemIDplus:] synonym: "Tremolitena" RELATED [ChemIDplus:] synonym: "asbestiform tremolite" RELATED [ChEBI:] synonym: "Ca2H2Mg5O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14567-73-8 "CAS Registry Number" xref: Gmelin:19375 "Gmelin Registry Number" is_a: CHEBI:46677 [Term] id: CHEBI:46678 name: amosite asbestos synonym: "Amosit" RELATED [ChEBI:] synonym: "Amosite" RELATED [ChemIDplus:] synonym: "Brown asbestos" RELATED [ChemIDplus:] synonym: "Grunerite asbestos" RELATED [ChemIDplus:] synonym: "Mysorite" RELATED [ChemIDplus:] synonym: "asbestiform gruenerite" RELATED [ChEBI:] synonym: "brauner Asbest" RELATED [ChEBI:] synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12172-73-5 "CAS Registry Number" is_a: CHEBI:46677 is_a: CHEBI:46679 [Term] id: CHEBI:46682 name: anthophyllite asbestos synonym: "Anthophyllite asbestos" EXACT [ChemIDplus:] synonym: "asbestiform anthophyllite" RELATED [ChEBI:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:17068-78-9 "CAS Registry Number" is_a: CHEBI:46677 is_a: CHEBI:46681 [Term] id: CHEBI:46684 name: actinolite asbestos synonym: "asbestiform actinolite" RELATED [ChEBI:] is_a: CHEBI:46683 is_a: CHEBI:46677 [Term] id: CHEBI:46680 name: serpentine asbestos synonym: "White asbestos" RELATED [ChemIDplus:] xref: ChemIDplus:132207-32-0 "CAS Registry Number" is_a: CHEBI:46661 is_a: CHEBI:46670 [Term] id: CHEBI:46664 name: chrysotile synonym: "Chrysotile" EXACT [ChemIDplus:] synonym: "Chrysotile asbestos" RELATED [ChemIDplus:] synonym: "Mg3(Si2O5)(OH)4" RELATED [ChEBI:] synonym: "Mg6(Si4O10)(OH)8" RELATED [ChEBI:] synonym: "Serpentine chrysotile" RELATED [ChemIDplus:] synonym: "H8Mg6O18Si4" RELATED FORMULA [ChEBI:] xref: ChemIDplus:12001-29-5 "CAS Registry Number" xref: Gmelin:37576 "Gmelin Registry Number" xref: Gmelin:462680 "Gmelin Registry Number" xref: Gmelin:484250 "Gmelin Registry Number" is_a: CHEBI:46680 [Term] id: CHEBI:46665 name: riebeckite synonym: "Riebeckite" EXACT [ChemIDplus:] synonym: "Riebeckite asbestos" RELATED [ChemIDplus:] xref: ChemIDplus:53799-46-5 "CAS Registry Number" xref: Gmelin:821890 "Gmelin Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46667 name: magnesioriebeckite synonym: "Magnesioriebeckite" EXACT [ChemIDplus:] synonym: "Na2Fe2Mg3Si8O22(OH)2" RELATED [ChEBI:] synonym: "Na2Mg3Fe(3+)2Si8O22(OH)2" RELATED [ChEBI:] synonym: "Fe2H2Mg3Na2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:61105-31-5 "CAS Registry Number" xref: Gmelin:817113 "Gmelin Registry Number" is_a: CHEBI:46665 [Term] id: CHEBI:46670 name: serpentine minerals synonym: "Serpentine" RELATED [ChemIDplus:] synonym: "serpentine mineral" RELATED [ChEBI:] xref: ChemIDplus:12168-92-2 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46672 name: antigorite is_a: CHEBI:46670 [Term] id: CHEBI:46674 name: lizardite is_a: CHEBI:46670 [Term] id: CHEBI:46679 name: gruenerite synonym: "Fe7Si8O22(OH)2" RELATED [ChEBI:] synonym: "Gruenerit" RELATED [ChEBI:] synonym: "Grunerite" RELATED [ChemIDplus:] synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:] xref: ChemIDplus:14567-61-4 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46681 name: anthophyllite synonym: "Anthophyllite" EXACT [ChemIDplus:] synonym: "Magnesio-anthophyllite" RELATED [ChemIDplus:] synonym: "Mg7Si8O22(OH)2" RELATED [ChEBI:] synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:] xref: Gmelin:1280931 "Gmelin Registry Number" xref: ChemIDplus:16829-43-9 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:46683 name: actinolite synonym: "Actinolite" EXACT [ChemIDplus:] synonym: "Aktinolith" RELATED [ChEBI:] synonym: "actinolita" RELATED [ChEBI:] xref: ChemIDplus:12172-67-7 "CAS Registry Number" is_a: CHEBI:46663 [Term] id: CHEBI:48730 name: aluminosilicate minerals is_a: CHEBI:46663 [Term] id: CHEBI:48729 name: zeolites is_a: CHEBI:48730 [Term] id: CHEBI:48733 name: feldspars is_a: CHEBI:48730 [Term] id: CHEBI:46723 name: phosphate minerals is_a: CHEBI:46662 [Term] id: CHEBI:46724 name: xenotime is_a: CHEBI:46723 [Term] id: CHEBI:46617 name: exotic molecular entities is_a: CHEBI:23367 [Term] id: CHEBI:46618 name: muonium molecular entities synonym: "muonium molecular entity" RELATED [ChEBI:] is_a: CHEBI:46617 [Term] id: CHEBI:30213 name: muonium def: "Atom-like particle consisting of a positive muon and an electron." [] synonym: "mu(+)e(-)" RELATED [IUPAC:] synonym: "Mu(.)" RELATED [IUPAC:] synonym: "muonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:30214 name: antimuon def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "mu(+)" RELATED [IUPAC:] synonym: "Mu(+)" RELATED [IUPAC:] synonym: "positive muon" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] is_a: CHEBI:36338 relationship: is_part_of CHEBI:30215 relationship: is_part_of CHEBI:30213 [Term] id: CHEBI:30215 name: muonide synonym: "mu(+)(e(-))2" RELATED [IUPAC:] synonym: "Mu(-)" RELATED [IUPAC:] synonym: "muonide" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46620 name: dimuonium synonym: "(mu(+)e(-))2" RELATED [ChEBI:] synonym: "Mu2" RELATED [IUPAC:] synonym: "dimuonium" EXACT IUPAC_NAME [IUPAC:] synonym: "Mu2" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46621 name: muonic muonium def: "Atom-like pair of particles consisting of a muon and an antimuon." [] synonym: "mu(+)mu(-)" RELATED [IUPAC:] synonym: "muonic muonium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46618 [Term] id: CHEBI:46622 name: hydrogen muonium oxide synonym: "HMuO" RELATED [IUPAC:] synonym: "HOMu" RELATED [ChEBI:] synonym: "MuOH" RELATED [ChEBI:] synonym: "hydrogen muonium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "muoniooxidane" EXACT IUPAC_NAME [IUPAC:] synonym: "HMuO" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46623 name: muonium protium oxide synonym: "(1)HMuO" RELATED [IUPAC:] synonym: "(1)HOMu" RELATED [ChEBI:] synonym: "muonium protium oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "HMuO" RELATED FORMULA [ChEBI:] is_a: CHEBI:46622 [Term] id: CHEBI:46624 name: sodium muonide synonym: "NaMu" RELATED [IUPAC:] synonym: "sodium muonide" EXACT IUPAC_NAME [IUPAC:] synonym: "MuNa" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46625 name: muonium chloride synonym: "MuCl" RELATED [IUPAC:] synonym: "muonium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "ClMu" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46626 name: muoniomethane synonym: "CH3Mu" RELATED [IUPAC:] synonym: "muoniomethane" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3Mu" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46627 name: hydrogen muonium synonym: "HMu" RELATED [IUPAC:] synonym: "hydrogen muonium" EXACT IUPAC_NAME [IUPAC:] synonym: "HMu" RELATED FORMULA [ChEBI:] is_a: CHEBI:46618 [Term] id: CHEBI:46628 name: muonium protium is_a: CHEBI:46627 [Term] id: CHEBI:46619 name: positronium molecular entities synonym: "positronium molecular entity" RELATED [ChEBI:] is_a: CHEBI:46617 [Term] id: CHEBI:30224 name: positronium def: "Atom-like pair of particles consisting of an anti-electron (positron) and an electron." [] synonym: "Ps" RELATED [ChEBI:] synonym: "e(+)e(-)" RELATED [IUPAC:] synonym: "positronium" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:46619 [Term] id: CHEBI:30225 name: positron def: "Elementary particle not affected by the strong force having a spin 1/2, a positive elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] synonym: "beta(+)" RELATED [ChEBI:] synonym: "e(+)" RELATED [IUPAC:] synonym: "positron" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36338 relationship: is_part_of CHEBI:30224 [Term] id: CHEBI:46652 name: para-positronium def: "The singlet state of positronium with electron and positron having antiparallel spins (S=0)." [] synonym: "p-Ps" RELATED [ChEBI:] synonym: "parapositronium" RELATED [ChEBI:] is_a: CHEBI:30224 [Term] id: CHEBI:46653 name: ortho-positronium def: "The triplet state of positronium with electron and positron having parallel spins (S=1)." [] synonym: "o-Ps" RELATED [ChEBI:] synonym: "orthopositronium" RELATED [ChEBI:] is_a: CHEBI:30224 [Term] id: CHEBI:46616 name: dipositronium synonym: "(e(+)e(-))2" RELATED [ChEBI:] synonym: "Ps2" RELATED [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46710 name: positronium(1-) synonym: "Ps(-)" RELATED [ChEBI:] synonym: "e(+)e(-)e(-)" RELATED [ChEBI:] synonym: "positronium anion" RELATED [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46711 name: positronium hydride synonym: "HPs" RELATED [ChEBI:] synonym: "PsH" RELATED [ChEBI:] synonym: "e(+)H(-)" RELATED [ChEBI:] is_a: CHEBI:46619 [Term] id: CHEBI:46712 name: positronium protide synonym: "(1)HPs" RELATED [ChEBI:] synonym: "Ps(1)H" RELATED [ChEBI:] synonym: "p(+)e(-)e(+)e(-)" RELATED [ChEBI:] is_a: CHEBI:46711 [Term] id: CHEBI:24432 name: biological role def: "A role played by the molecular entity or part thereof within a biological context." [] synonym: "biological function" RELATED [ChEBI:] relationship: is_part_of CHEBI:23091 [Term] id: CHEBI:22586 name: antioxidant def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] synonym: "antioxidants" RELATED [ChEBI:] synonym: "antioxydant" RELATED [ChEBI:] synonym: "antoxidant" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:36332 name: hispidin def: "Fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus)." [] synonym: "6-(3,4-dihydroxystyryl)-4-hydroxy-2-pyrone" RELATED [ChemIDplus:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one" RELATED [IUPAC:] synonym: "hispidin" EXACT [ChemIDplus:] synonym: "C13H10O5" RELATED FORMULA [ChEBI:] synonym: "OC1=CC(=O)OC(\\C=C\\c2ccc(O)c(O)c2)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+" RELATED InChI [ChEBI:] xref: Beilstein:1288087 "Beilstein Registry Number" xref: ChemIDplus:555-55-5 "CAS Registry Number" is_a: CHEBI:22586 [Term] id: CHEBI:38161 name: chelator alt_id: CHEBI:6789 alt_id: CHEBI:23090 alt_id: CHEBI:3585 def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." [] synonym: "Metal chelator" RELATED [KEGG COMPOUND:] synonym: "chelators" RELATED [ChEBI:] synonym: "complexon" RELATED [ChEBI:] synonym: "Chelating agent" RELATED [KEGG COMPOUND:] synonym: "chelating agents" RELATED [ChEBI:] xref: KEGG COMPOUND:C02169 "KEGG COMPOUND" xref: KEGG COMPOUND:C00917 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:38157 name: iron chelator is_a: CHEBI:38161 [Term] id: CHEBI:24028 name: iron(3+) chelator is_a: CHEBI:38157 [Term] id: CHEBI:38155 name: phytosiderophore alt_id: CHEBI:38117 alt_id: CHEBI:26122 def: "Any of low-molecular-mass iron(III)-chelating compounds produced by plants for the purpose of the transport and sequestration of iron." [] synonym: "Phytosiderophor" RELATED [ChEBI:] synonym: "phytosiderophores" RELATED [ChEBI:] is_a: CHEBI:24874 is_a: CHEBI:24028 [Term] id: CHEBI:26672 name: siderophore def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] synonym: "ironophore" RELATED [ChEBI:] synonym: "siderochrome" RELATED [ChEBI:] synonym: "siderochromes" RELATED [ChEBI:] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC:] synonym: "siderophores" RELATED [ChEBI:] is_a: CHEBI:24028 is_a: CHEBI:24874 [Term] id: CHEBI:28855 name: enterobactin alt_id: CHEBI:23923 alt_id: CHEBI:4799 def: "A siderophore produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella." [] synonym: "(3S-(3R*,7R*,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide)" RELATED [ChemIDplus:] synonym: "N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6ent" RELATED [ChEBI:] synonym: "Enterobactin" EXACT [KEGG COMPOUND:] synonym: "Enterochelin" RELATED [KEGG COMPOUND:] synonym: "Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester" RELATED [KEGG COMPOUND:] synonym: "Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester" RELATED [KEGG COMPOUND:] synonym: "C30H27N3O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1/f/h31-33H" RELATED InChI [ChEBI:] xref: Beilstein:1420020 "Beilstein Registry Number" xref: Gmelin:781435 "Gmelin Registry Number" xref: ChemIDplus:28384-96-5 "CAS Registry Number" xref: KEGG COMPOUND:28384-96-5 "CAS Registry Number" xref: KEGG COMPOUND:C05821 "KEGG COMPOUND" relationship: is_conjugate_acid_of CHEBI:38150 is_a: CHEBI:26672 [Term] id: CHEBI:26671 name: sideramine is_a: CHEBI:26672 [Term] id: CHEBI:38162 name: iron(2+) chelator is_a: CHEBI:38157 [Term] id: CHEBI:23240 name: chromophore def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] synonym: "chromophore" EXACT IUPAC_NAME [IUPAC:] synonym: "chromophores" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:22368 name: alpha-1-microglobulin-Ig alpha complex chromophores is_a: CHEBI:23240 [Term] id: CHEBI:23357 name: cofactor def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] synonym: "cofactor" EXACT [IUPAC:] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24432 [Term] id: CHEBI:23354 name: coenzyme def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC:] synonym: "coenzymes" RELATED [ChEBI:] is_a: CHEBI:23357 [Term] id: CHEBI:24430 name: group transfer coenzymes is_a: CHEBI:23354 [Term] id: CHEBI:26348 name: prosthetic group def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] synonym: "groupe prosthetique" RELATED [IUPAC:] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC:] synonym: "prosthetic groups" RELATED [ChEBI:] is_a: CHEBI:23357 [Term] id: CHEBI:25372 name: molybdopterin cofactor synonym: "molybdopterin cofactors" RELATED [ChEBI:] xref: COMe:MOL000127 "COMe" is_a: CHEBI:26348 [Term] id: CHEBI:30402 name: bis(molybdopterin)tungsten cofactor alt_id: CHEBI:30401 alt_id: CHEBI:30400 alt_id: CHEBI:22137 synonym: "W(Dtpp-mP)2Mg" RELATED [ChEBI:] synonym: "tungsten-molybdopterin" RELATED [IntEnz:] synonym: "TUNGSTOPTERIN" RELATED [MSDchem:] synonym: "TUNGSTOPTERIN COFACTOR" RELATED [MSDchem:] synonym: "W-molybdopterin cofactor" RELATED [ChEBI:] synonym: "C20H20N10O12MgP2S4W" RELATED FORMULA [ChEBI:] synonym: "NC1=NC2=C(NC3C(N2)OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6NC7=C(NC6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(N)=N7)C(=O)N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8/f2C10H10N5O6PS2.Mg.W/h2*23-24h,13,15H,11H2;;/q2*-4;2m" RELATED InChI [ChEBI:] xref: MSDchem:PTT "MSDchem" xref: MSDchem:PTE "MSDchem" is_a: CHEBI:25372 [Term] id: CHEBI:42121 name: dipyrromethane cofactor alt_id: CHEBI:30410 alt_id: CHEBI:42120 synonym: "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane" RELATED [COMe:] synonym: "3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "DIPYRROMETHANE COFACTOR" EXACT [MSDchem:] synonym: "dipyrromethane" RELATED [IntEnz:] synonym: "3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID" RELATED [MSDchem:] synonym: "C20H24N2O8" RELATED FORMULA [MSDchem:] synonym: "Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h23,25,27,29H" RELATED InChI [ChEBI:] xref: COMe:MOL000167 "COMe" xref: MSDchem:DPM "MSDchem" is_a: CHEBI:26348 [Term] id: CHEBI:36079 name: polypeptide-derived cofactor is_a: CHEBI:23357 [Term] id: CHEBI:26461 name: pyrroloquinoline cofactor is_a: CHEBI:23357 [Term] id: CHEBI:18356 name: pyrroloquinoline quinol alt_id: CHEBI:7882 alt_id: CHEBI:15030 alt_id: CHEBI:26526 synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol" RELATED [ChemIDplus:] synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "PQQH2" RELATED [IntEnz:] synonym: "pyrrolo-quinoline quinol" RELATED [ChemIDplus:] synonym: "PQQH2" RELATED [KEGG COMPOUND:] synonym: "Reduced pyrroloquinoline-quinone" RELATED [KEGG COMPOUND:] synonym: "C14H8N2O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c3cc([nH]c23)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] xref: Gmelin:108440 "Gmelin Registry Number" xref: Beilstein:3569830 "Beilstein Registry Number" xref: KEGG COMPOUND:C01359 "KEGG COMPOUND" xref: ChemIDplus:79127-57-4 "CAS Registry Number" is_a: CHEBI:26461 [Term] id: CHEBI:48452 name: pyrroloquinoline semiquinone synonym: "(2,7,9-tricarboxy-5-hydroxy-1H-pyrrolo[2,3-f]quinolin-4-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4-one-5-ol" RELATED [ChemIDplus:] synonym: "2,7,9-tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one" RELATED [ChemIDplus:] synonym: "PQQH" RELATED [ChemIDplus:] synonym: "pyrrolo-quinoline semiquinone" RELATED [ChemIDplus:] synonym: "C14H7N2O8" RELATED FORMULA [ChEBI:] synonym: "[O]c1c(O)c2nc(cc(C(O)=O)c2c3[nH]c(cc13)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H7N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,18H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H" RELATED InChI [ChEBI:] xref: ChemIDplus:84371-05-1 "CAS Registry Number" is_a: CHEBI:26461 [Term] id: CHEBI:25078 name: luciferin def: "A low-molecular-mass compound present in bioluminescent organisms that emits light when oxidized in presence of enzyme luciferase." [] is_a: CHEBI:24432 [Term] id: CHEBI:25747 name: oxidized luciferins is_a: CHEBI:25078 [Term] id: CHEBI:25212 name: metabolite def: "Any intermediate or product resulting from metabolism." [] synonym: "metabolite" EXACT IUPAC_NAME [IUPAC:] synonym: "metabolites" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:22861 name: betalains is_a: CHEBI:25212 [Term] id: CHEBI:27483 name: Betalamic acid alt_id: CHEBI:3076 alt_id: CHEBI:22862 is_a: CHEBI:22861 [Term] id: CHEBI:26619 name: secondary metabolite def: "A metabolite that is not directly involved in the normal growth, development or reproduction of an organism." [] synonym: "secondary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:23436 name: cyanogenic glycoside def: "A glycoside in which the aglycone contains a cyanide group. A cyanogenic glycoside can release poisonous hydrogen cyanide if acted upon by some enzyme." [] synonym: "cyanogenic glycosides" RELATED [ChEBI:] is_a: CHEBI:26619 [Term] id: CHEBI:27311 name: volatile oils is_a: CHEBI:26619 [Term] id: CHEBI:23048 name: carvones is_a: CHEBI:27311 [Term] id: CHEBI:28732 name: Carvone oxide alt_id: CHEBI:23047 alt_id: CHEBI:3442 is_a: CHEBI:23048 [Term] id: CHEBI:28996 name: Pinocarvone alt_id: CHEBI:26138 alt_id: CHEBI:8220 is_a: CHEBI:23048 [Term] id: CHEBI:24911 name: isopiperitenols is_a: CHEBI:27311 [Term] id: CHEBI:15406 name: (-)-trans-isopiperitenol alt_id: CHEBI:10770 alt_id: CHEBI:134 alt_id: CHEBI:18498 synonym: "(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-trans-Isopiperitenol" EXACT [KEGG COMPOUND:] synonym: "(-)-trans-isopiperitenol" EXACT [ChEBI:] synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol" RELATED [ChEBI:] synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=C)[C@H]1CCC(C)=C[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01123 "KEGG COMPOUND" xref: ChEBI:c0670 "UM-BBD compID" is_a: CHEBI:24911 [Term] id: CHEBI:48887 name: bile acid metabolite def: "Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway." [] synonym: "bile acid metabolites" RELATED [ChEBI:] synonym: "bile salt metabolite" RELATED [ChEBI:] is_a: CHEBI:26619 [Term] id: CHEBI:35220 name: primary metabolite def: "A metabolite that is directly involved in the normal growth, development or reproduction of an organism." [] synonym: "primary metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:49103 name: drug metabolite synonym: "drug metabolites" RELATED [ChEBI:] is_a: CHEBI:25212 [Term] id: CHEBI:25435 name: mutagen def: "An agent that increases the frequency of spontaenous mutation, usually by interacting directly with DNA and causing it damage, including base substitution." [] synonym: "mutagens" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:19039 name: 1-diethylaminoethylethylamino-4-methyl-thioxanthenone is_a: CHEBI:25435 [Term] id: CHEBI:19363 name: 2,5,-bisethylene-imine-1,4-benzoquinone is_a: CHEBI:25435 [Term] id: CHEBI:20787 name: 7-bromomethyl-12 -methyl benz(alpha)anthracine is_a: CHEBI:25435 [Term] id: CHEBI:22333 name: alkylating agents is_a: CHEBI:25435 [Term] id: CHEBI:23995 name: ethyl nitrosourea is_a: CHEBI:22333 [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine is_a: CHEBI:22333 [Term] id: CHEBI:25565 name: nitrosomethyl urea is_a: CHEBI:22333 [Term] id: CHEBI:22694 name: base analogs is_a: CHEBI:25435 [Term] id: CHEBI:20552 name: 5-bromouracil is_a: CHEBI:22694 [Term] id: CHEBI:20553 name: 5-bromouridine is_a: CHEBI:22694 [Term] id: CHEBI:27882 name: Colchicine alt_id: CHEBI:23359 alt_id: CHEBI:3811 is_a: CHEBI:25435 [Term] id: CHEBI:23704 name: diepoxybutane is_a: CHEBI:25435 [Term] id: CHEBI:24564 name: hexamethylmelamine is_a: CHEBI:25435 [Term] id: CHEBI:24853 name: intercalator is_a: CHEBI:25435 [Term] id: CHEBI:21184 name: Janus green B is_a: CHEBI:25435 [Term] id: CHEBI:25234 name: methoxy diethylnitrosamine is_a: CHEBI:25435 [Term] id: CHEBI:26491 name: quinhydrone is_a: CHEBI:25435 [Term] id: CHEBI:26800 name: styryl quinoline is_a: CHEBI:25435 [Term] id: CHEBI:27090 name: triaziquone is_a: CHEBI:25435 [Term] id: CHEBI:25573 name: nodulation factor def: "Signal molecules produced by the symbiotic bacteria that trigger nodule formation (typically on the host plant roots)." [] synonym: "NF" RELATED [ChEBI:] synonym: "nod factor" RELATED [ChEBI:] synonym: "nodulation factors" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:25728 name: osmolyte def: "A solute used by a cell under water stress to maintain cell volume." [] synonym: "osmolytes" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:23366 name: compatible osmolytes is_a: CHEBI:25728 [Term] id: CHEBI:26130 name: pigment def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] synonym: "pigments" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:27026 name: toxin def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] synonym: "toxin" EXACT IUPAC_NAME [IUPAC:] synonym: "toxins" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:22689 name: bafilomycin A1 is_a: CHEBI:27026 [Term] id: CHEBI:24132 name: fusicoccin is_a: CHEBI:27026 [Term] id: CHEBI:25442 name: mycotoxin def: "Poisonous substance produced by fungi." [] synonym: "fungal toxins" RELATED [ChEBI:] synonym: "mycotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 [Term] id: CHEBI:26759 name: sterigmatocystins is_a: CHEBI:25442 [Term] id: CHEBI:18236 name: 6-demethylsterigmatocystin alt_id: CHEBI:12239 alt_id: CHEBI:20711 alt_id: CHEBI:2178 synonym: "(3aR,12cS)-6,8-dihydroxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "6-demethylsterigmatocystin" EXACT [IntEnz:] synonym: "demethylsterigmatocystin" RELATED [ChemIDplus:] synonym: "6-demethylsterigmatocystin" EXACT [ChEBI:] synonym: "6-Demethylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "C17H10O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c3c(O2)cc(O)c4C(=O)c5c(O)cccc5Oc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:30461-65-5 "CAS Registry Number" xref: KEGG COMPOUND:C03683 "KEGG COMPOUND" is_a: CHEBI:26759 [Term] id: CHEBI:18171 name: 7-O-methylsterigmatocystin alt_id: CHEBI:2281 alt_id: CHEBI:12254 alt_id: CHEBI:20782 synonym: "(3aR,12cS)-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "O-Methyl sterigmatocystin" RELATED [ChemIDplus:] synonym: "O-Methylsterigmatocystin" RELATED [ChemIDplus:] synonym: "7-O-Methylsterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "O-Methylsterigmatocystin" RELATED [KEGG COMPOUND:] synonym: "7-O-methylsterigmatocystin" EXACT [IntEnz:] synonym: "C19H14O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c3c(O2)cc(OC)c4C(=O)c5c(OC)cccc5Oc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17878-69-2 "CAS Registry Number" xref: KEGG COMPOUND:C03686 "KEGG COMPOUND" is_a: CHEBI:26759 [Term] id: CHEBI:18227 name: sterigmatocystin alt_id: CHEBI:9262 alt_id: CHEBI:15109 alt_id: CHEBI:26758 synonym: "(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Sterigmatocystin" EXACT [KEGG COMPOUND:] synonym: "sterigmatocystin" EXACT [IntEnz:] synonym: "C18H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC=C[C@@]1([H])c3c(O2)cc(OC)c4C(=O)c5c(O)cccc5Oc34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:10048-13-2 "CAS Registry Number" xref: KEGG COMPOUND:C00961 "KEGG COMPOUND" is_a: CHEBI:26759 [Term] id: CHEBI:22582 name: antibiotic def: "Substance produced by, and obtained from, certain living cells (especially bacteria, yeasts and moulds), or an equivalent synthetic substance, which is biostatic or biocidal at low concentrations to some other form of life, especially pathogenic or noxious organisms." [] synonym: "Antibiotika" RELATED [ChEBI:] synonym: "Antibiotikum" RELATED [ChEBI:] synonym: "antibiotic" EXACT IUPAC_NAME [IUPAC:] synonym: "antibiotics" RELATED [ChEBI:] synonym: "antibiotique" RELATED [IUPAC:] is_a: CHEBI:33281 is_a: CHEBI:27026 [Term] id: CHEBI:25605 name: nucleoside antibiotic is_a: CHEBI:22582 [Term] id: CHEBI:22309 name: alicyclic antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:22311 name: aliphatic antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:26083 name: phosphorus containing antibiotics is_a: CHEBI:22311 [Term] id: CHEBI:22476 name: amino acid derivative antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:22584 name: antimycin A is_a: CHEBI:22582 is_a: CHEBI:25355 [Term] id: CHEBI:22624 name: aromatic antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:22626 name: aromatic ether antibiotics is_a: CHEBI:22624 [Term] id: CHEBI:23368 name: condensed aromatic antibiotics is_a: CHEBI:22626 [Term] id: CHEBI:22704 name: benzene derivative antibiotics is_a: CHEBI:22624 [Term] id: CHEBI:23108 name: chloramphenicols is_a: CHEBI:22704 [Term] id: CHEBI:16730 name: chloramphenicol 3-acetate alt_id: CHEBI:23107 alt_id: CHEBI:13966 alt_id: CHEBI:3604 synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "chloramphenicol 3-acetate" EXACT [IntEnz:] synonym: "Chloramphenicol 3-acetate" EXACT [KEGG COMPOUND:] synonym: "C13H14Cl2N2O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03601 "KEGG COMPOUND" is_a: CHEBI:23108 [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotics is_a: CHEBI:22582 [Term] id: CHEBI:20856 name: C-glycoside antibiotics is_a: CHEBI:23007 [Term] id: CHEBI:24392 name: glycolipid antibiotics is_a: CHEBI:23007 [Term] id: CHEBI:21730 name: N-glycosyl antibiotics is_a: CHEBI:23007 [Term] id: CHEBI:26815 name: sugar antibiotics is_a: CHEBI:23007 [Term] id: CHEBI:39146 name: trichostatins synonym: "trichostatin" RELATED [ChEBI:] is_a: CHEBI:22582 [Term] id: CHEBI:39215 name: antibiotic pesticide is_a: CHEBI:22582 is_a: CHEBI:25944 [Term] id: CHEBI:39208 name: antibiotic insecticide is_a: CHEBI:24852 is_a: CHEBI:39215 [Term] id: CHEBI:39216 name: antibiotic acaricide is_a: CHEBI:39215 is_a: CHEBI:22153 [Term] id: CHEBI:39217 name: antibiotic nematicide is_a: CHEBI:39215 is_a: CHEBI:25491 [Term] id: CHEBI:38231 name: phytotoxin def: "Any toxin produced by a plant." [] synonym: "phytotoxins" RELATED [ChEBI:] is_a: CHEBI:27026 [Term] id: CHEBI:26115 name: phytoalexin def: "A toxin made by a plant that acts against an organism attacking it." [] synonym: "phytoalexins" RELATED [ChEBI:] is_a: CHEBI:38231 [Term] id: CHEBI:25177 name: medicarpins is_a: CHEBI:26115 [Term] id: CHEBI:26377 name: pterocarpans is_a: CHEBI:26115 [Term] id: CHEBI:15648 name: (6aR,11aR)-3,9-dihydroxypterocarpan alt_id: CHEBI:259 alt_id: CHEBI:10934 alt_id: CHEBI:18599 synonym: "(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol" RELATED [ChemIDplus:] synonym: "(6aR,11aR)-3,9-Dihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "(6aR,11aR)-3,9-dihydroxypterocarpan" EXACT [IntEnz:] synonym: "(6AR,11AR)-3,9-dihydroxypterocarpan" EXACT [ChEBI:] synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04271 "KEGG COMPOUND" xref: ChemIDplus:61135-91-9 "CAS Registry Number" is_a: CHEBI:26377 [Term] id: CHEBI:15649 name: (6aS,11aS)-3,6a,9-trihydroxypterocarpan alt_id: CHEBI:10935 alt_id: CHEBI:18600 alt_id: CHEBI:260 synonym: "(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "(6AS,11AS)-3,6A,9-trihydroxypterocarpan" EXACT [ChEBI:] synonym: "(-)-Glycinol" RELATED [KEGG COMPOUND:] synonym: "(6aS,11aS)-3,6a,9-Trihydroxypterocarpan" EXACT [KEGG COMPOUND:] synonym: "3,6,9-Trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc4cc(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:69393-95-9 "CAS Registry Number" xref: KEGG COMPOUND:C01263 "KEGG COMPOUND" is_a: CHEBI:26377 [Term] id: CHEBI:50036 name: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan synonym: "(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "4-Dimethylallylglycinol" RELATED [KEGG COMPOUND:] synonym: "C20H20O5" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc4c(C\\C=C(\\C)C)c(O)ccc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15510 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15649 [Term] id: CHEBI:50118 name: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan synonym: "(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" RELATED [KEGG COMPOUND:] synonym: "2-dimethylallylglycinol" RELATED [ChEBI:] synonym: "Glyceocarpin" RELATED [KEGG COMPOUND:] synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc4cc(O)c(C\\C=C(\\C)C)cc24" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15509 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:15649 [Term] id: CHEBI:48041 name: microcystins def: "A family of cyclic heptapeptide hepatotoxins produced by a number of cyanobacteria, the most notable of which is Microcystis, from which the name of the family is derived. Microcystins consist of a seven-membererd peptide ring made up of five non-protein amino acids and two protein amino acids." [] is_a: CHEBI:27026 [Term] id: CHEBI:6925 name: microcystin-LR synonym: "1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]" RELATED [ChEBI:] synonym: "Microcystis aeruginosa toxin" RELATED [ChemIDplus:] synonym: "Microcystin-LR" EXACT [KEGG COMPOUND:] synonym: "cyanoginosin LR" RELATED [ChemIDplus:] synonym: "cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]" RELATED [ChEBI:] synonym: "cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]" EXACT IUPAC_NAME [IUPAC:] synonym: "toxin-LR" RELATED [ChemIDplus:] synonym: "C49H74N10O12" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\\C=C\\C(C)=C\\[C@H](C)[C@H](Cc2ccccc2)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1/f/h50,52-58,67,69H,51H2/b19-18+,27-24+,50-49?" RELATED InChI [ChEBI:] xref: ChemIDplus:101043-37-2 "CAS Registry Number" xref: KEGG COMPOUND:101043-37-2 "CAS Registry Number" xref: ChemIDplus:4779759 "Beilstein Registry Number" xref: KEGG COMPOUND:C05371 "KEGG COMPOUND" is_a: CHEBI:48041 [Term] id: CHEBI:35703 name: xenobiotic alt_id: CHEBI:10074 alt_id: CHEBI:27333 def: "A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means." [] synonym: "Xenobiotic" EXACT [KEGG COMPOUND:] synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC:] synonym: "xenobiotic compounds" RELATED [ChEBI:] synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC:] xref: KEGG COMPOUND:C06708 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:26841 name: synthetic auxin is_a: CHEBI:22676 is_a: CHEBI:35703 [Term] id: CHEBI:16037 name: 2-nitropropane alt_id: CHEBI:19727 alt_id: CHEBI:44443 alt_id: CHEBI:1226 alt_id: CHEBI:11632 synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Nitropropane" EXACT [KEGG COMPOUND:] synonym: "2-nitropropane" EXACT [IntEnz:] synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" RELATED InChI [ChEBI:] xref: ChEBI:c0555 "UM-BBD compID" xref: KEGG COMPOUND:79-46-9 "CAS Registry Number" xref: KEGG COMPOUND:C02116 "KEGG COMPOUND" is_a: CHEBI:35703 [Term] id: CHEBI:20187 name: 3-phenylpropionates is_a: CHEBI:35703 [Term] id: CHEBI:19929 name: 3-(3-hydroxy)phenylpropionate is_a: CHEBI:20187 [Term] id: CHEBI:20186 name: 3-phenylpropionate is_a: CHEBI:20187 [Term] id: CHEBI:17682 name: benzoin alt_id: CHEBI:13880 alt_id: CHEBI:22724 alt_id: CHEBI:3031 synonym: "2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:] synonym: "benzoin" EXACT [IntEnz:] synonym: "2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:] synonym: "2-Hydroxy-1,2-diphenylethanone" RELATED [KEGG COMPOUND:] synonym: "Benzoin" EXACT [KEGG COMPOUND:] synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(c1ccccc1)C(=O)c2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:119-53-9 "CAS Registry Number" xref: KEGG COMPOUND:C01408 "KEGG COMPOUND" is_a: CHEBI:35703 [Term] id: CHEBI:15594 name: 3-propylmalate(2-) alt_id: CHEBI:20196 alt_id: CHEBI:11887 synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-hydroxy-3-propylsuccinate" RELATED [ChEBI:] synonym: "3-propylmalate" RELATED [IntEnz:] synonym: "C7H10O5" RELATED FORMULA [ChEBI:] synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] xref: ChEBI:C02123 "KEGG COMPOUND" relationship: has_functional_parent CHEBI:17682 relationship: is_conjugate_base_of CHEBI:30850 [Term] id: CHEBI:24059 name: fluorenes is_a: CHEBI:35703 [Term] id: CHEBI:28234 name: (+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene alt_id: CHEBI:18432 alt_id: CHEBI:4 is_a: CHEBI:24059 [Term] id: CHEBI:19432 name: 2-acetamidofluorenes is_a: CHEBI:24059 [Term] id: CHEBI:17931 name: N-hydroxy-2-acetamidofluorene alt_id: CHEBI:21734 alt_id: CHEBI:12599 alt_id: CHEBI:12511 alt_id: CHEBI:7294 synonym: "2-(N-Acetylhydroxylamino)fluorene" RELATED [ChemIDplus:] synonym: "2-(N-Hydroxyacetamido)fluorene" RELATED [ChemIDplus:] synonym: "N-(9H-fluoren-2-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-Fluoren-2-ylacetohydroxamic acid" RELATED [ChemIDplus:] synonym: "Fluorenyl-2-acethydroxamic acid" RELATED [ChemIDplus:] synonym: "Hydroxyacetylaminofluorene" RELATED [ChemIDplus:] synonym: "N-Hydroxy-N-acetyl-2-aminofluorene" RELATED [ChemIDplus:] synonym: "N-hydroxy-2-acetamidofluorene" EXACT [ChEBI:] synonym: "N-hydroxy-2-acetamidofluorene" EXACT [IntEnz:] synonym: "N-Hydroxy-2-acetamidofluorene" EXACT [KEGG COMPOUND:] synonym: "C15H13NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)N(O)C1=CC2=C(C=C1)C3=C(C2)C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:53-95-2 "CAS Registry Number" xref: KEGG COMPOUND:C03954 "KEGG COMPOUND" is_a: CHEBI:19432 [Term] id: CHEBI:16904 name: fluoren-9-ol alt_id: CHEBI:14269 alt_id: CHEBI:5110 alt_id: CHEBI:24055 synonym: "9H-fluoren-9-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoren-9-ol" EXACT [IntEnz:] synonym: "9-Fluorenol" RELATED [KEGG COMPOUND:] synonym: "9-Hydroxyfluorene" RELATED [KEGG COMPOUND:] synonym: "Diphenylene carbinol" RELATED [KEGG COMPOUND:] synonym: "Fluoren-9-ol" EXACT [KEGG COMPOUND:] synonym: "9-fluorenol" RELATED [ChEBI:] synonym: "9-hydroxyfluorene" RELATED [ChEBI:] synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1C2=CC=CC=C2C3=C1C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1689-64-1 "CAS Registry Number" xref: KEGG COMPOUND:C06711 "KEGG COMPOUND" xref: ChEBI:c0389 "UM-BBD compID" is_a: CHEBI:24059 [Term] id: CHEBI:24057 name: fluoren-9-ones is_a: CHEBI:24059 [Term] id: CHEBI:17922 name: fluoren-9-one alt_id: CHEBI:14270 alt_id: CHEBI:24056 alt_id: CHEBI:5111 synonym: "9H-fluoren-9-one" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoren-9-one" EXACT [IntEnz:] synonym: "9-fluorenone" RELATED [ChEBI:] synonym: "9-Fluorenone" RELATED [KEGG COMPOUND:] synonym: "Fluoren-9-one" EXACT [KEGG COMPOUND:] synonym: "C13H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=C1C2=C(C=CC=C2)C3=C1C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" RELATED InChI [ChEBI:] xref: ChEBI:c0390 "UM-BBD compID" xref: KEGG COMPOUND:486-25-9 "CAS Registry Number" xref: KEGG COMPOUND:C06712 "KEGG COMPOUND" is_a: CHEBI:24057 [Term] id: CHEBI:24657 name: hydroxy-9-fluorenones is_a: CHEBI:24059 [Term] id: CHEBI:27473 name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone alt_id: CHEBI:19875 alt_id: CHEBI:1375 is_a: CHEBI:24657 [Term] id: CHEBI:27665 name: 4-Hydroxy-9-fluorenone alt_id: CHEBI:20387 alt_id: CHEBI:1850 is_a: CHEBI:24657 [Term] id: CHEBI:24699 name: hydroxyfluorenes is_a: CHEBI:24059 [Term] id: CHEBI:28565 name: 1,2-dihydroxyfluorene alt_id: CHEBI:18894 alt_id: CHEBI:506 synonym: "9H-fluorene-1,2-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-Dihydroxyfluorene" EXACT [KEGG COMPOUND:] synonym: "C13H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=C(O)C2=C(C=C1)C3=C(C2)C=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2" RELATED InChI [ChEBI:] xref: ChEBI:c0399 "UM-BBD compID" xref: KEGG COMPOUND:42523-11-5 "CAS Registry Number" xref: KEGG COMPOUND:C07724 "KEGG COMPOUND" is_a: CHEBI:24699 [Term] id: CHEBI:28752 name: 3,4-Dihydroxyfluorene alt_id: CHEBI:1381 alt_id: CHEBI:19882 is_a: CHEBI:24699 [Term] id: CHEBI:16697 name: indan-1-ol alt_id: CHEBI:5891 alt_id: CHEBI:14436 alt_id: CHEBI:24788 synonym: "1-hydroxyhydrindene" RELATED [NIST Chemistry WebBook:] synonym: "1-indanol" RELATED [ChemIDplus:] synonym: "2,3-dihydro-1H-inden-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Indan-1-ol" EXACT [KEGG COMPOUND:] synonym: "indan-1-ol" EXACT [IntEnz:] synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1CCc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2" RELATED InChI [ChEBI:] xref: Gmelin:131005 "Gmelin Registry Number" xref: Beilstein:2042960 "Beilstein Registry Number" xref: ChemIDplus:6351-10-6 "CAS Registry Number" xref: NIST Chemistry WebBook:6351-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C01710 "KEGG COMPOUND" is_a: CHEBI:35703 [Term] id: CHEBI:28909 name: Rovrol alt_id: CHEBI:24871 alt_id: CHEBI:8902 is_a: CHEBI:35703 [Term] id: CHEBI:28787 name: nitroglycerin alt_id: CHEBI:7595 alt_id: CHEBI:25559 synonym: "1,2,3-propanetrioltrinitrate" RELATED [UM-BBD:] synonym: "1,2,3-propanetriyl nitrate" RELATED [NIST Chemistry WebBook:] synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC:] synonym: "NG" RELATED [NIST Chemistry WebBook:] synonym: "glycerin trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerol trinitrate" RELATED [NIST Chemistry WebBook:] synonym: "glycerol, nitric acid triester" RELATED [NIST Chemistry WebBook:] synonym: "nitroglycerine" RELATED [NIST Chemistry WebBook:] synonym: "nitroglycerol" RELATED [NIST Chemistry WebBook:] synonym: "propane-1,2,3-triyl trinitrate" RELATED [IUPAC:] synonym: "trinitroglycerin" RELATED [UM-BBD:] synonym: "trinitroglycerol" RELATED [NIST Chemistry WebBook:] synonym: "Glyceryl trinitrate" RELATED [KEGG COMPOUND:] synonym: "Nitroglycerin" EXACT [KEGG COMPOUND:] synonym: "C3H5N3O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "O=N(=O)OCC(CON(=O)=O)ON(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" RELATED InChI [ChEBI:] xref: Gmelin:165859 "Gmelin Registry Number" xref: Beilstein:1802063 "Beilstein Registry Number" xref: ChemIDplus:55-63-0 "CAS Registry Number" xref: NIST Chemistry WebBook:55-63-0 "CAS Registry Number" xref: KEGG COMPOUND:55-63-0 "CAS Registry Number" xref: KEGG COMPOUND:C07455 "KEGG COMPOUND" xref: ChEBI:c0061 "UM-BBD compID" is_a: CHEBI:35703 [Term] id: CHEBI:25560 name: nitroglycerols is_a: CHEBI:28787 [Term] id: CHEBI:18898 name: 1,2-dinitroglycerol is_a: CHEBI:25560 [Term] id: CHEBI:18921 name: 1,3-dinitroglycerol is_a: CHEBI:25560 [Term] id: CHEBI:23821 name: dinitroglycerols is_a: CHEBI:25560 [Term] id: CHEBI:25403 name: mononitroglycerols is_a: CHEBI:25560 [Term] id: CHEBI:19070 name: 1-mononitroglycerol is_a: CHEBI:25403 [Term] id: CHEBI:19720 name: 2-mononitroglycerol is_a: CHEBI:25403 [Term] id: CHEBI:25614 name: nylons is_a: CHEBI:35703 [Term] id: CHEBI:16582 name: oxaluric acid alt_id: CHEBI:25737 alt_id: CHEBI:14706 alt_id: CHEBI:7816 synonym: "carbamoylamino(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ureido(oxo)acetic acid" RELATED [ChEBI:] synonym: "onooxalylurea" RELATED [ChEBI:] synonym: "oxal" RELATED [ChEBI:] synonym: "oxaluric acid" EXACT [IntEnz:] synonym: "Monooxalylurea" RELATED [KEGG COMPOUND:] synonym: "Oxalurate" RELATED [KEGG COMPOUND:] synonym: "Oxalureate" RELATED [KEGG COMPOUND:] synonym: "Oxaluric acid" EXACT [KEGG COMPOUND:] synonym: "C3H4N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)NC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:585-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C00802 "KEGG COMPOUND" is_a: CHEBI:35703 [Term] id: CHEBI:25736 name: oxalurate is_a: CHEBI:16582 [Term] id: CHEBI:25878 name: pentaerythritol nitrates is_a: CHEBI:35703 [Term] id: CHEBI:25877 name: pentaerythritol dinitrate is_a: CHEBI:25878 [Term] id: CHEBI:25879 name: pentaerythritol tetranitrate is_a: CHEBI:25878 [Term] id: CHEBI:25880 name: pentaerythritol trinitrate is_a: CHEBI:25878 [Term] id: CHEBI:26723 name: sophorosyloxydocosanoate is_a: CHEBI:35703 [Term] id: CHEBI:26799 name: styrenes is_a: CHEBI:35703 [Term] id: CHEBI:27452 name: styrene alt_id: CHEBI:26796 alt_id: CHEBI:9296 synonym: "Styren" RELATED [NIST Chemistry WebBook:] synonym: "Styrol" RELATED [NIST Chemistry WebBook:] synonym: "ethenylbenzene" RELATED [NIST Chemistry WebBook:] synonym: "phenylethene" RELATED [NIST Chemistry WebBook:] synonym: "vinylbenzene" RELATED [ChEBI:] synonym: "Phenylethylene" RELATED [KEGG COMPOUND:] synonym: "Styrene" EXACT [KEGG COMPOUND:] synonym: "C8H8" RELATED FORMULA [KEGG COMPOUND:] synonym: "C=CC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:100-42-5 "CAS Registry Number" xref: NIST Chemistry WebBook:100-42-5 "CAS Registry Number" xref: Beilstein:1071236 "Beilstein Registry Number" xref: Gmelin:2991 "Gmelin Registry Number" xref: ChEBI:c0115 "UM-BBD compID" xref: KEGG COMPOUND:100-42-5 "CAS Registry Number" xref: KEGG COMPOUND:C07083 "KEGG COMPOUND" is_a: CHEBI:26799 [Term] id: CHEBI:28980 name: Styrene cis-glycol alt_id: CHEBI:9297 alt_id: CHEBI:26797 is_a: CHEBI:26799 [Term] id: CHEBI:17907 name: styrene oxide alt_id: CHEBI:15124 alt_id: CHEBI:26798 alt_id: CHEBI:9298 synonym: "1,2-Epoxy-1-phenylethane" RELATED [ChemIDplus:] synonym: "1,2-Epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "1-Phenyl-1,2-epoxyethane" RELATED [ChemIDplus:] synonym: "1-Phenyloxirane" RELATED [ChemIDplus:] synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:] synonym: "Epoxyethylbenzene" RELATED [ChemIDplus:] synonym: "Epoxystyrene" RELATED [ChemIDplus:] synonym: "Phenethylene oxide" RELATED [ChemIDplus:] synonym: "Phenyl oxirane" RELATED [ChemIDplus:] synonym: "Phenylethylene oxide" RELATED [ChemIDplus:] synonym: "Phenyloxirane" RELATED [ChemIDplus:] synonym: "Styrene epoxide" RELATED [ChemIDplus:] synonym: "Styrene-7,8-oxide" RELATED [ChemIDplus:] synonym: "Styryl oxide" RELATED [ChemIDplus:] synonym: "styrene oxide" EXACT [IntEnz:] synonym: "Styrene oxide" EXACT [KEGG COMPOUND:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "C1OC1C2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" RELATED InChI [ChEBI:] xref: ChEBI:c0037 "UM-BBD compID" xref: KEGG COMPOUND:96-09-3 "CAS Registry Number" xref: KEGG COMPOUND:C02083 "KEGG COMPOUND" is_a: CHEBI:26799 [Term] id: CHEBI:26842 name: systemic acquired resistance inducing compounds is_a: CHEBI:35703 [Term] id: CHEBI:27334 name: xenobiotic organic ethers is_a: CHEBI:35703 [Term] id: CHEBI:33280 name: molecular messenger synonym: "chemical messenger" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:24621 name: hormone def: "An endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function." [] synonym: "endocrine" RELATED [ChEBI:] synonym: "hormones" RELATED [ChEBI:] is_a: CHEBI:33280 is_a: CHEBI:48705 [Term] id: CHEBI:26764 name: steroid hormone def: "Any steroid that act as hormone." [] synonym: "Steroidhormon" RELATED [ChEBI:] synonym: "Steroidhormone" RELATED [ChEBI:] synonym: "hormona esteroide" RELATED [ChEBI:] synonym: "hormonas esteroideas" RELATED [ChEBI:] synonym: "hormone steroide" RELATED [ChEBI:] synonym: "hormones steroides" RELATED [ChEBI:] synonym: "steroid hormones" RELATED [ChEBI:] is_a: CHEBI:24621 [Term] id: CHEBI:23896 name: ecdysteroid hormone is_a: CHEBI:26764 [Term] id: CHEBI:27300 name: vitamin D is_a: CHEBI:26764 [Term] id: CHEBI:33237 name: vitamin D4 synonym: "(24S)-methylcalciol" RELATED [JCBN:] synonym: "(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [ChEBI:] synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" RELATED [JCBN:] synonym: "22,23-dihydroercalciol" RELATED [JCBN:] synonym: "22,23-dihydroergocalciferol" RELATED [JCBN:] synonym: "vitamin D4" EXACT [ChemIDplus:] synonym: "C28H46O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)CCC3=C)[C@H](C)CC[C@H](C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:3221782 "Beilstein Registry Number" xref: ChemIDplus:511-28-4 "CAS Registry Number" is_a: CHEBI:27300 [Term] id: CHEBI:36699 name: corticosteroid hormone def: "Any of a class of steroid hormones that are produced in the adrenal cortex." [] synonym: "adrenal cortex hormones" RELATED [ChEBI:] synonym: "corticoids" RELATED [ChEBI:] synonym: "corticosteroid hormones" RELATED [ChEBI:] synonym: "corticosteroids" RELATED [ChEBI:] is_a: CHEBI:26764 [Term] id: CHEBI:24261 name: glucocorticoid def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] synonym: "glucocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 [Term] id: CHEBI:25354 name: mineralocorticoid def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." [] synonym: "mineralocorticoids" RELATED [ChEBI:] is_a: CHEBI:36699 [Term] id: CHEBI:50113 name: androgen def: "A steroid hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors." [] synonym: "Androgen" EXACT [ChEBI:] synonym: "Androgene" RELATED [ChEBI:] synonym: "androgeno" RELATED [ChEBI:] synonym: "androgenos" RELATED [ChEBI:] synonym: "androgene" RELATED [ChEBI:] synonym: "androgenes" RELATED [ChEBI:] synonym: "androgens" RELATED [ChEBI:] is_a: CHEBI:26764 is_a: CHEBI:50112 [Term] id: CHEBI:2710 name: androst-5-ene-3beta,17beta-diol synonym: "(3beta,17beta)-androst-5-ene-3,17-diol" RELATED [ChemIDplus:] synonym: "3beta,17beta-Dihydroxy-5-androstene" RELATED [KEGG COMPOUND:] synonym: "3beta,17beta-Dihydroxyandrost-5-ene" RELATED [KEGG COMPOUND:] synonym: "Androst-5-ene-3beta,17beta-diol" EXACT [KEGG COMPOUND:] synonym: "Androstenediol" RELATED [KEGG COMPOUND:] synonym: "androst-5-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "androst-5-enediol" RELATED [ChemIDplus:] synonym: "hermaphrodiol" RELATED [ChemIDplus:] synonym: "C19H30O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:521-17-5 "CAS Registry Number" xref: KEGG COMPOUND:521-17-5 "CAS Registry Number" xref: KEGG COMPOUND:C04295 "KEGG COMPOUND" is_a: CHEBI:50113 [Term] id: CHEBI:50114 name: estrogen def: "A steroid hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle." [] synonym: "oestrogene" RELATED [ChEBI:] synonym: "oestrogenes" RELATED [ChEBI:] synonym: "oestrogen" RELATED [ChEBI:] synonym: "oestrogens" RELATED [ChEBI:] synonym: "Oestrogen" RELATED [ChEBI:] synonym: "Oestrogene" RELATED [ChEBI:] synonym: "Estrogene" RELATED [ChEBI:] synonym: "estrogeno" RELATED [ChEBI:] synonym: "estrogenos" RELATED [ChEBI:] synonym: "estrogene" RELATED [ChEBI:] synonym: "estrogenes" RELATED [ChEBI:] synonym: "estrogenes Hormon" RELATED [ChEBI:] synonym: "estrogens" RELATED [ChEBI:] synonym: "oestrogen" RELATED [ChEBI:] synonym: "oestrogens" RELATED [ChEBI:] is_a: CHEBI:50112 is_a: CHEBI:26764 [Term] id: CHEBI:26158 name: phytohormone is_a: CHEBI:24621 [Term] id: CHEBI:23530 name: cytokinins is_a: CHEBI:26158 [Term] id: CHEBI:24937 name: jasmonic acids is_a: CHEBI:26158 [Term] id: CHEBI:18435 name: (+)-7-isojasmonic acid is_a: CHEBI:24937 [Term] id: CHEBI:18446 name: (+)-cucurbic acid is_a: CHEBI:24937 [Term] id: CHEBI:19208 name: 1R-(1alpha,2alpha(Z))-tuberonic acid is_a: CHEBI:24937 [Term] id: CHEBI:20149 name: 3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid is_a: CHEBI:24937 [Term] id: CHEBI:20719 name: 6-epi-7-isocucurbic acid is_a: CHEBI:24937 [Term] id: CHEBI:23747 name: dihydrojasmonic acids is_a: CHEBI:24937 [Term] id: CHEBI:18436 name: (+)-9,10-dihydrojasmonic acid is_a: CHEBI:23747 [Term] id: CHEBI:18472 name: (-)-12-hydroxy-9,10-dihydrojasmonic acid is_a: CHEBI:23747 [Term] id: CHEBI:18473 name: (-)-9,10-dihydrojasmonic acid is_a: CHEBI:23747 [Term] id: CHEBI:18474 name: (-)-9,10-dihydrojasmonic acid glucosyl ester is_a: CHEBI:23747 [Term] id: CHEBI:24935 name: jasmonates is_a: CHEBI:24937 [Term] id: CHEBI:25242 name: methyl (+)-7-isojasmonate is_a: CHEBI:24935 [Term] id: CHEBI:15929 name: methyl (-)-jasmonate alt_id: CHEBI:14602 alt_id: CHEBI:6879 alt_id: CHEBI:25243 synonym: "methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyljasmonate" RELATED [IntEnz:] synonym: "Methyl jasmonate" RELATED [KEGG COMPOUND:] synonym: "3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester" RELATED [ChEBI:] synonym: "methyl (-)-jasmonate" EXACT [ChEBI:] synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:1211-29-6 "CAS Registry Number" xref: KEGG COMPOUND:C11512 "KEGG COMPOUND" is_a: CHEBI:24935 [Term] id: CHEBI:24936 name: jasmonic acid conjugates is_a: CHEBI:24937 [Term] id: CHEBI:37848 name: plant growth hormone is_a: CHEBI:37845 is_a: CHEBI:26158 [Term] id: CHEBI:36413 name: anabolic agent def: "A compound which stimulates anabolism and inhibits catabolism. Anabolic agents stimulate the development of muscle mass, strength, and power." [] is_a: CHEBI:24621 [Term] id: CHEBI:37845 name: growth hormone def: "A hormone that specifically regulates growth." [] synonym: "Wachstumshormon" RELATED [ChEBI:] synonym: "growth hormones" RELATED [ChEBI:] is_a: CHEBI:24621 [Term] id: CHEBI:50112 name: sex hormone is_a: CHEBI:24621 [Term] id: CHEBI:25512 name: neurotransmitter def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] synonym: "neurotransmitters" RELATED [ChEBI:] is_a: CHEBI:33280 [Term] id: CHEBI:26645 name: semiochemical is_a: CHEBI:33280 [Term] id: CHEBI:24850 name: insect attractant is_a: CHEBI:26645 [Term] id: CHEBI:26013 name: pheromone def: "Substance used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." [] synonym: "ectohormone" RELATED [IUPAC:] synonym: "feromone" RELATED [IUPAC:] synonym: "pheromone" EXACT IUPAC_NAME [IUPAC:] synonym: "pheromones" RELATED [ChEBI:] is_a: CHEBI:26645 [Term] id: CHEBI:25375 name: monoamines def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] synonym: "monamines" RELATED [ChEBI:] synonym: "monoamine" RELATED [IntEnz:] is_a: CHEBI:33280 [Term] id: CHEBI:35320 name: indolamines is_a: CHEBI:25375 [Term] id: CHEBI:35195 name: surfactant def: "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces." [] synonym: "surface active agent" RELATED [IUPAC:] synonym: "surfactant" EXACT IUPAC_NAME [IUPAC:] synonym: "surfactants" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:27780 name: detergent alt_id: CHEBI:23648 alt_id: CHEBI:4456 def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." [] synonym: "detergent" EXACT IUPAC_NAME [IUPAC:] synonym: "Detergents" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C01689 "KEGG COMPOUND" is_a: CHEBI:33232 is_a: CHEBI:35195 [Term] id: CHEBI:38828 name: nonionic surfactant def: "A surfactant with an uncharged hydrophilic headgroup." [] synonym: "non-ionic surfactant" RELATED [ChEBI:] synonym: "nonionic surfactants" RELATED [ChEBI:] is_a: CHEBI:35195 [Term] id: CHEBI:33290 name: food def: "Any material that can be ingested by an organism." [] is_a: CHEBI:24432 [Term] id: CHEBI:33284 name: nutrient def: "A nutrient is a chemical element needed by all life forms." [] synonym: "nutrients" RELATED [ChEBI:] relationship: is_part_of CHEBI:33290 [Term] id: CHEBI:27027 name: micronutrient is_a: CHEBI:33284 [Term] id: CHEBI:33937 name: macronutrient is_a: CHEBI:33284 [Term] id: CHEBI:33229 name: vitamin alt_id: CHEBI:27305 alt_id: CHEBI:10004 def: "An organic substance that is distributed in foodstuffs, is distinct from the main organic components of food (protein, carbohydrate and fat) and is needed for the normal nutrition of the organism in question. The term "vitamines" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines." [] synonym: "Vitamin" EXACT [ChEBI:] synonym: "vitamina" RELATED [ChEBI:] synonym: "vitaminas" RELATED [ChEBI:] synonym: "vitamine" RELATED [ChEBI:] synonym: "vitamines" RELATED [ChEBI:] synonym: "vitaminum" RELATED [ChEBI:] synonym: "vitamins" RELATED [ChEBI:] relationship: is_part_of CHEBI:33290 [Term] id: CHEBI:24020 name: fat-soluble vitamin synonym: "fat-soluble vitamins" RELATED [ChEBI:] synonym: "fettloesliche Vitamine" RELATED [ChEBI:] is_a: CHEBI:33229 [Term] id: CHEBI:28384 name: vitamin K alt_id: CHEBI:27301 alt_id: CHEBI:10009 alt_id: CHEBI:27307 def: "A fat-soluble vitamin required for the synthesis of prothrombin and certain other blood coagulation factors." [] synonym: "vitamine K" RELATED [ChEBI:] synonym: "Vitamin K" EXACT [KEGG COMPOUND:] synonym: "C11H7O2R" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C([*])C(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI:] xref: ChemIDplus:12001-79-5 "CAS Registry Number" xref: KEGG COMPOUND:12001-79-5 "CAS Registry Number" xref: KEGG COMPOUND:C01628 "KEGG COMPOUND" is_a: CHEBI:24020 [Term] id: CHEBI:33234 name: vitamin E is_a: CHEBI:24020 [Term] id: CHEBI:12777 name: vitamin A is_a: CHEBI:24020 [Term] id: CHEBI:27314 name: water-soluble vitamin synonym: "wasserloesliche Vitamine" RELATED [ChEBI:] synonym: "water-soluble vitamins" RELATED [ChEBI:] is_a: CHEBI:33229 [Term] id: CHEBI:21241 name: vitamin C synonym: "Vitamin C" EXACT [ChEBI:] synonym: "vitamina C" RELATED [ChEBI:] synonym: "vitamine C" RELATED [ChEBI:] synonym: "vitaminum C" RELATED [ChEBI:] is_a: CHEBI:27314 [Term] id: CHEBI:35197 name: lumiphore def: "A part of a molecular entity (atom or group of atoms) in which electronic excitation associated with a given emission band is approximately localized." [] synonym: "luminophore" RELATED [IUPAC:] synonym: "lumiphore" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24432 [Term] id: CHEBI:35221 name: antimetabolite def: "Substance, structurally similar to a metabolite, which competes with it or replaces it, and so prevents or reduces its normal utilization." [] synonym: "antimetabolite" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24432 [Term] id: CHEBI:35222 name: inhibitor def: "A substance that diminishes the rate of a chemical reaction." [] synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24432 [Term] id: CHEBI:23924 name: enzyme inhibitor def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC:] synonym: "enzyme inhibitors" RELATED [ChEBI:] is_a: CHEBI:35222 [Term] id: CHEBI:20569 name: 5-enolpyruvylshikimate-3-phosphate synthase inhibitors is_a: CHEBI:23924 [Term] id: CHEBI:22180 name: acetohydroxyacid synthase inhibitors is_a: CHEBI:23924 is_a: CHEBI:24527 [Term] id: CHEBI:24781 name: imidazolinone is_a: CHEBI:22180 [Term] id: CHEBI:23018 name: carbonic anhydrase inhibitors is_a: CHEBI:23924 [Term] id: CHEBI:24319 name: glutamine synthetase inhibitors is_a: CHEBI:23924 [Term] id: CHEBI:35457 name: angiotensin-converting enzyme inhibitor synonym: "ACE inhibitor" RELATED [ChEBI:] is_a: CHEBI:23924 is_a: CHEBI:35674 [Term] id: CHEBI:35487 name: aldehyde dehydrogenase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:35544 name: cyclooxygenase inhibitor def: "A compound or agent that combines with cyclooxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes." [] synonym: "cyclooxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35608 name: protein tyrosine phosphatase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:35625 name: beta-lactamase inhibitor synonym: "beta-lactamase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35634 name: xanthine oxidase inhibitor synonym: "xanthine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35664 name: hydroxymethylglutaryl-CoA reductase inhibitor def: "A compound that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis." [] synonym: "HMG-CoA reductase inhibitor" RELATED [ChEBI:] synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" RELATED [ChEBI:] synonym: "statin" RELATED [ChEBI:] is_a: CHEBI:23924 is_a: CHEBI:35821 [Term] id: CHEBI:35856 name: lipoxygenase inhibitor def: "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes." [] synonym: "lipooxygenase inhibitor" RELATED [ChEBI:] synonym: "lipoxygenase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:37153 name: protein serine/threonine phosphatase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:37416 name: RNA polymerase inhibitor synonym: "RNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:37670 name: protease inhibitor def: "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases)." [] synonym: "protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:35660 name: HIV protease inhibitor def: "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly." [] synonym: "HIV protease inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:48353 name: serine proteinase inhibitor def: "An exogenous or endogenous compound which inhibits serine endopeptidases." [] synonym: "serine proteinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37670 [Term] id: CHEBI:37699 name: protein kinase inhibitor def: "An agent that inhibits protein kinases." [] synonym: "protein kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:37700 name: protein kinase C inhibitor synonym: "protein kinase C inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 [Term] id: CHEBI:38637 name: tyrosine kinase inhibitor synonym: "protein tyrosine kinase inhibitor" RELATED [ChEBI:] synonym: "tyrosine kinase inhibitors" RELATED [ChEBI:] is_a: CHEBI:37699 [Term] id: CHEBI:37733 name: cholinesterase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:38234 name: DNA polymerase inhibitor synonym: "DNA polymerase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38317 name: HPPD inhibitor def: "Inhibitor of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27)" [] synonym: "HPPD inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38462 name: acetylcholinesterase inhibitor synonym: "acetylcholine esterase inhibitor" RELATED [ChEBI:] synonym: "acetylcholinesterase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:38569 name: trimethacarb def: "A reaction product comprising from 3.5 to 5 parts by mass of 3,4,5-trimethylphenyl methylcarbamate [CHEBI:38894] to 1 part by mass of 2,3,5-trimethylphenyl methylcarbamate [CHEBI:38893]" [] synonym: "Landrin" RELATED [ChemIDplus:] synonym: "C11H15NO2" RELATED FORMULA [ChemIDplus:] xref: ChemIDplus:12407-86-2 "CAS Registry Number" is_a: CHEBI:38462 is_a: CHEBI:38461 is_a: CHEBI:33286 [Term] id: CHEBI:38496 name: electron-transport chain inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:26087 name: photosynthetic electron-transport chain inhibitor is_a: CHEBI:24527 is_a: CHEBI:38496 [Term] id: CHEBI:23529 name: cytochrome-b6f complex inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:19371 name: 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone is_a: CHEBI:23529 [Term] id: CHEBI:26088 name: photosystem-I inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:26089 name: photosystem-II inhibitor is_a: CHEBI:26087 [Term] id: CHEBI:38497 name: respiratory-chain inhibitor is_a: CHEBI:38496 [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI:] synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI:] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI:] is_a: CHEBI:38497 [Term] id: CHEBI:20854 name: ATP synthase inhibitors is_a: CHEBI:25355 [Term] id: CHEBI:38498 name: mitochondrial NADH:ubiquinone reductase inhibitor synonym: "mitochondrial NADH dehydrogenase inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex I inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex I inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38503 [Term] id: CHEBI:28201 name: rotenone alt_id: CHEBI:8897 alt_id: CHEBI:26583 synonym: "(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(-)-cis-rotenone" RELATED [ChemIDplus:] synonym: "(-)-rotenone" RELATED [ChemIDplus:] synonym: "5'beta-rotenone" RELATED [NIST Chemistry WebBook:] synonym: "Barbasco" RELATED [ChemIDplus:] synonym: "Canex" RELATED [ChemIDplus:] synonym: "Noxfire" RELATED [ChemIDplus:] synonym: "[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one" RELATED [NIST Chemistry WebBook:] synonym: "Rotenone" EXACT [KEGG COMPOUND:] synonym: "C23H22O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(Cc2c(O1)ccc3C(=O)[C@@]4([H])c5cc(OC)c(OC)cc5OC[C@@]4([H])Oc23)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:83-79-4 "CAS Registry Number" xref: Beilstein:99070 "Beilstein Registry Number" xref: KEGG COMPOUND:83-79-4 "CAS Registry Number" xref: KEGG COMPOUND:C07593 "KEGG COMPOUND" xref: ChemIDplus:83-79-4 "CAS Registry Number" is_a: CHEBI:22917 is_a: CHEBI:38498 [Term] id: CHEBI:38499 name: mitochondrial cytochrome-bc1 complex inhibitor synonym: "mitochondrial complex III inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex III inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38502 [Term] id: CHEBI:38500 name: mitochondrial cytochrome-c oxidase inhibitor synonym: "mitochondrial complex IV inhibitor" RELATED [ChEBI:] synonym: "mitochondrial complex IV inhibitors" RELATED [ChEBI:] synonym: "mitochondrial cytochrome-c oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:25355 is_a: CHEBI:38501 [Term] id: CHEBI:38501 name: cytochrome-c oxidase inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38502 name: cytochrome-bc1 complex inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38503 name: NADH:ubiquinone reductase inhibitor is_a: CHEBI:38497 [Term] id: CHEBI:38623 name: monoamine oxidase inhibitor def: "One of a chemically heterogeneous group of drugs that have in common the ability to block oxidative deamination of naturally occurring monoamines." [] synonym: "monoamine oxidase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48001 name: protein synthesis inhibitor def: "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein." [] synonym: "protein synthesis antagonist" RELATED [ChEBI:] synonym: "protein synthesis antagonists" RELATED [ChEBI:] synonym: "protein synthesis inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48406 name: catechol O-methyltransferase inhibitor synonym: "catechol O-methyltransferase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:48550 name: aldose reductase ihibitor is_a: CHEBI:23924 [Term] id: CHEBI:49200 name: proton pump inhibitor def: "A compound that inhibits H(+)--K(+)-exchanging ATPase." [] synonym: "proton pump inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50270 name: pantoprazole sodium is_a: CHEBI:49200 is_a: CHEBI:49201 [Term] id: CHEBI:50358 name: pantoprazole(1-) relationship: is_conjugate_base_of CHEBI:7915 relationship: is_part_of CHEBI:50270 [Term] id: CHEBI:50183 name: P450 inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50184 name: ion transport inhibitor def: "A compound which inhibits the movement of an ion across an energy-transducing cell membrane." [] synonym: "ion transport inhibitors" RELATED [ChEBI:] synonym: "ion-transport inhibitor" RELATED [ChEBI:] synonym: "ion-transport inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50185 name: fatty acid synthesis inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50218 name: phosphodiesterase inhibitor def: "Compound which inhibits or antagonizes the biosynthesis or actions of phosphodiesterases." [] synonym: "phosphodiesterase inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:50234 name: inhibitor of type II topoisomerase is_a: CHEBI:23924 [Term] id: CHEBI:50269 name: alcohol dehydrogenase inhibitor is_a: CHEBI:23924 [Term] id: CHEBI:50276 name: topoisomerase I inhibitor def: "An inhibitor of bacterial enzymes of the DNA topoisomerases, Type I class that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA." [] synonym: "topoisomerase I inhibitors" RELATED [ChEBI:] is_a: CHEBI:23924 [Term] id: CHEBI:49205 name: CETP inhibitor synonym: "CETP inhibitors" RELATED [ChEBI:] synonym: "cholesteryl ester transfer protein inhibitor" RELATED [ChEBI:] is_a: CHEBI:35222 [Term] id: CHEBI:35223 name: catalyst def: "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction." [] synonym: "catalyst" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:24432 [Term] id: CHEBI:35224 name: effector def: "A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site)." [] synonym: "effector" EXACT IUPAC_NAME [IUPAC:] synonym: "enzyme modulator" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:48668 name: gamma secretase modulator def: "A modulator of gamma secretase, one of the three endopeptidases that are specific for amyloid protein precursor and which have been identified based upon the region of the amyloid protein precursor which they cleave." [] synonym: "Gamma-secretase modulator" RELATED [ChEBI:] is_a: CHEBI:35224 [Term] id: CHEBI:33281 name: antimicrobial agent def: "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans." [] synonym: "antimicrobial" RELATED [ChEBI:] synonym: "antimicrobials" RELATED [ChEBI:] synonym: "microbicide" RELATED [ChEBI:] synonym: "microbicides" RELATED [ChEBI:] is_a: CHEBI:25944 is_a: CHEBI:24432 [Term] id: CHEBI:22587 name: antiviral agent def: "A substance that destroys or inhibits replication of viruses." [] synonym: "anti-viral agent" RELATED [ChEBI:] synonym: "anti-viral agents" RELATED [ChEBI:] synonym: "antiviral" RELATED [ChEBI:] synonym: "antiviral agents" RELATED [ChEBI:] synonym: "antivirals" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:36044 name: antiviral drug def: "A substance used in the prophylaxis or therapy of virus diseases." [] synonym: "anti-viral drug" RELATED [ChEBI:] synonym: "anti-virus drug" RELATED [ChEBI:] synonym: "antiviral drugs" RELATED [ChEBI:] is_a: CHEBI:22587 is_a: CHEBI:36043 [Term] id: CHEBI:33282 name: antibacterial agent def: "A substance that kills or slows the growth of bacteria." [] synonym: "antibacterial agents" RELATED [ChEBI:] synonym: "antibacterials" RELATED [ChEBI:] synonym: "bactericide" RELATED [ChEBI:] synonym: "bactericides" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:36047 name: antibacterial drug def: "A drug used to treat or prevent bacterial infections." [] synonym: "antibacterial drugs" RELATED [ChEBI:] is_a: CHEBI:33282 is_a: CHEBI:36043 [Term] id: CHEBI:35816 name: leprostatic drug def: "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions." [] synonym: "leprostatic" RELATED [ChEBI:] synonym: "leprostatic agent" RELATED [ChEBI:] synonym: "leprostatic drugs" RELATED [ChEBI:] is_a: CHEBI:36047 [Term] id: CHEBI:33231 name: antitubercular drug def: "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis." [] synonym: "antitubercular" RELATED [ChEBI:] synonym: "antitubercular agent" RELATED [ChEBI:] synonym: "antitubercular agents" RELATED [ChEBI:] synonym: "antitubercular drugs" RELATED [ChEBI:] synonym: "tuberculostatic agent" RELATED [ChEBI:] is_a: CHEBI:36047 [Term] id: CHEBI:36050 name: antitreponemal drug def: "A drug used in the treatment of infections with bacteria of the genus Treponema." [] synonym: "antitreponemal agent" RELATED [ChEBI:] synonym: "antitreponemal drugs" RELATED [ChEBI:] is_a: CHEBI:36047 [Term] id: CHEBI:36051 name: antisyphilitic drug def: "A substance that is used in the treatment of syphilis." [] synonym: "antisyphilitic agent" RELATED [ChEBI:] synonym: "antisyphilitic agents" RELATED [ChEBI:] synonym: "antisyphilitic drugs" RELATED [ChEBI:] synonym: "antisyphilitics" RELATED [ChEBI:] is_a: CHEBI:36050 [Term] id: CHEBI:3089 name: biapenem synonym: "(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" RELATED [IUPAC:] synonym: "(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Biapenem" EXACT [KEGG COMPOUND:] synonym: "C15H18N4O4S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:120410-24-4 "CAS Registry Number" xref: KEGG COMPOUND:120410-24-4 "CAS Registry Number" xref: Beilstein:5835582 "Beilstein Registry Number" xref: Beilstein:7394875 "Beilstein Registry Number" xref: KEGG COMPOUND:C11268 "KEGG COMPOUND" is_a: CHEBI:36047 [Term] id: CHEBI:24127 name: fungicide def: "A substance used to destroy fungal pests." [] synonym: "fungicides" RELATED [ChEBI:] is_a: CHEBI:33281 [Term] id: CHEBI:36043 name: antimicrobial drug def: "A drug used to treat or prevent microbial infections." [] synonym: "antimicrobial drugs" RELATED [ChEBI:] is_a: CHEBI:33281 is_a: CHEBI:35441 [Term] id: CHEBI:35718 name: antifungal drug def: "A substance that destroys fungi by suppressing their ability to grow or reproduce. Antifungal drugs differ from industrial fungicides in that they defend against fungi present in human or animal tissues." [] synonym: "antifungal agent" RELATED [ChEBI:] synonym: "antifungal drugs" RELATED [ChEBI:] is_a: CHEBI:36043 [Term] id: CHEBI:48219 name: disinfectant is_a: CHEBI:33281 [Term] id: CHEBI:35225 name: buffer def: "Any substance or mixture of substances that, in solution (typically aqueous), resists change in pH upon addition of small amounts of acid or base." [] synonym: "buffer compound" RELATED [ChEBI:] synonym: "buffer compounds" RELATED [ChEBI:] is_a: CHEBI:24432 is_a: CHEBI:33291 [Term] id: CHEBI:46097 name: Htris alt_id: CHEBI:46096 alt_id: CHEBI:37213 synonym: "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" RELATED [MSDchem:] synonym: "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H12NO3" RELATED FORMULA [ChEBI:] synonym: "[NH3+]C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1" RELATED InChI [ChEBI:] xref: MSDchem:TRS "MSDchem" xref: Gmelin:1450818 "Gmelin Registry Number" is_a: CHEBI:35225 relationship: is_conjugate_acid_of CHEBI:9754 [Term] id: CHEBI:39011 name: Good's buffer substance def: "Any member of a collection of zwitterionic buffer substances selected or devised for suitability in experimental biological systems according to a number of predetermined criteria. Named after Dr. Norman Good." [] synonym: "Good buffer substance" RELATED [ChEBI:] synonym: "Good's buffer" RELATED [ChEBI:] synonym: "Good's buffers" RELATED [ChEBI:] is_a: CHEBI:35225 [Term] id: CHEBI:39043 name: BES is_a: CHEBI:39011 [Term] id: CHEBI:39041 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid def: "A Good's buffer substance, pKa = 7.15 at 20 degreeC." [] synonym: "2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid" RELATED [ChemIDplus:] synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(2-hydroxyethyl)aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "N,N-bis(2-hydroxyethyl)taurine" RELATED [NIST Chemistry WebBook:] synonym: "N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid" RELATED [ChemIDplus:] synonym: "BES" RELATED [ChemIDplus:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h10H" RELATED InChI [ChEBI:] xref: ChemIDplus:10191-18-1 "CAS Registry Number" xref: NIST Chemistry WebBook:10191-18-1 "CAS Registry Number" xref: ChemIDplus:1781572 "Beilstein Registry Number" xref: Gmelin:4132 "Gmelin Registry Number" is_a: CHEBI:39043 relationship: is_tautomer_of CHEBI:39045 relationship: is_conjugate_acid_of CHEBI:39046 [Term] id: CHEBI:39045 name: 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate synonym: "2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:] synonym: "[H][N+](CCO)(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h7H" RELATED InChI [ChEBI:] is_a: CHEBI:39043 relationship: is_tautomer_of CHEBI:39041 relationship: is_conjugate_acid_of CHEBI:39046 [Term] id: CHEBI:39046 name: 2-[bis(2-hydroxyethyl)amino]ethanesulfonate synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14NO5S" RELATED FORMULA [ChEBI:] synonym: "OCCN(CCO)CCS([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1/fC6H14NO5S/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:39043 relationship: is_conjugate_base_of CHEBI:39045 relationship: is_conjugate_base_of CHEBI:39041 [Term] id: CHEBI:39048 name: ADA is_a: CHEBI:39011 [Term] id: CHEBI:39049 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) synonym: "[(2-amino-2-oxoethyl)(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen 2,2'-[(2-amino-2-oxoethyl)imino]diacetate" RELATED [IUPAC:] synonym: "C6H9N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CN(CC(O)=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1/fC6H9N2O5/h10H,7H2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:328663 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:43960 relationship: is_conjugate_acid_of CHEBI:39050 [Term] id: CHEBI:39050 name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) synonym: "2,2'-[(2-amino-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O5" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2/fC6H8N2O5/h7H2/q-2" RELATED InChI [ChEBI:] xref: Gmelin:603003 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:39049 relationship: is_conjugate_acid_of CHEBI:39051 [Term] id: CHEBI:39051 name: 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) synonym: "2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H7N2O5" RELATED FORMULA [ChEBI:] synonym: "[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3/fC6H7N2O5/h7H/q-3" RELATED InChI [ChEBI:] xref: Gmelin:1064825 "Gmelin Registry Number" is_a: CHEBI:39048 relationship: is_conjugate_base_of CHEBI:39050 [Term] id: CHEBI:39061 name: ACES is_a: CHEBI:39011 [Term] id: CHEBI:39060 name: N-(2-acetamido)-2-aminoethanesulfonic acid def: "A Good's buffer substance, pKa = 6.9 at 20 degreeC." [] synonym: "2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-acetamido)-2-aminoethanesulfonic acid" EXACT [ChemIDplus:] synonym: "N-(carbamoylmethyl)taurine" RELATED [ChemIDplus:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "NC(=O)CNCCS(O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h8H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:2253770 "Beilstein Registry Number" xref: ChemIDplus:7365-82-4 "CAS Registry Number" is_a: CHEBI:39061 relationship: is_tautomer_of CHEBI:39062 [Term] id: CHEBI:39062 name: 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate synonym: "2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H10N2O4S" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h6H,5H2" RELATED InChI [ChEBI:] xref: Beilstein:3951786 "Beilstein Registry Number" is_a: CHEBI:39061 relationship: is_tautomer_of CHEBI:39060 [Term] id: CHEBI:46760 name: tricine is_a: CHEBI:39011 [Term] id: CHEBI:46759 name: N-tris(hydroxymethyl)methylammonioacetate synonym: "{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO5" RELATED FORMULA [ChEBI:] synonym: "[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h7H" RELATED InChI [ChEBI:] is_a: CHEBI:46760 relationship: is_tautomer_of CHEBI:39063 [Term] id: CHEBI:37527 name: acid alt_id: CHEBI:22209 alt_id: CHEBI:13800 alt_id: CHEBI:2426 alt_id: CHEBI:13801 def: "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid)." [] synonym: "acido" RELATED [ChEBI:] synonym: "Saeure" RELATED [ChEBI:] synonym: "Saeuren" RELATED [ChEBI:] synonym: "acid" EXACT IUPAC_NAME [IUPAC:] synonym: "acids" RELATED [ChEBI:] synonym: "an acid" RELATED [IntEnz:] synonym: "Acid" EXACT [KEGG COMPOUND:] synonym: "acide" RELATED [IUPAC:] xref: KEGG COMPOUND:C00174 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:39141 name: Bronsted acid def: "A molecular entity capable of donating a hydron to an acceptor (Bronsted base)." [] synonym: "Bronsted acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bronsted-Saeure" RELATED [ChEBI:] synonym: "acide de Bronsted" RELATED [IUPAC:] synonym: "donneur d'hydron" RELATED [IUPAC:] synonym: "hydron donor" RELATED [IUPAC:] is_a: CHEBI:37527 is_a: CHEBI:17891 [Term] id: CHEBI:48356 name: protic solvent is_a: CHEBI:39141 is_a: CHEBI:48354 [Term] id: CHEBI:48360 name: amphiprotic solvent is_a: CHEBI:48359 is_a: CHEBI:48356 [Term] id: CHEBI:39143 name: Lewis acid def: "A molecular entity that is an electron-pair acceptor and therefore able to form a covalent bond with an electron-pair donor (Lewis base), thereby producing a Lewis adduct." [] synonym: "Lewis acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis-Saeure" RELATED [ChEBI:] synonym: "accepteur d'une paire d'electrons" RELATED [IUPAC:] synonym: "acide de Lewis" RELATED [IUPAC:] synonym: "electron acceptor" RELATED [ChEBI:] synonym: "electron-pair acceptor" RELATED [IUPAC:] is_a: CHEBI:37527 is_a: CHEBI:15339 [Term] id: CHEBI:38632 name: membrane transport modulator is_a: CHEBI:24432 [Term] id: CHEBI:24869 name: ionophore def: "A compound which can carry specific ions through membranes of cells or organelles." [] synonym: "ionophore" EXACT IUPAC_NAME [IUPAC:] synonym: "ionophores" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:22986 name: calcium ionophore synonym: "calcium ionophores" RELATED [ChEBI:] is_a: CHEBI:24869 [Term] id: CHEBI:24874 name: iron ionophore is_a: CHEBI:24869 [Term] id: CHEBI:38808 name: calcium channel modulator is_a: CHEBI:38632 [Term] id: CHEBI:38215 name: calcium channel blocker is_a: CHEBI:38808 [Term] id: CHEBI:38807 name: calcium channel agonist is_a: CHEBI:38808 [Term] id: CHEBI:38809 name: ryanodine receptor modulator synonym: "RyR modulator" RELATED [ChEBI:] synonym: "ryanodine receptor modulators" RELATED [ChEBI:] synonym: "ryanodine-sensitive calcium channel modulator" RELATED [ChEBI:] synonym: "ryanodine-sensitive calcium-release channel modulator" RELATED [ChEBI:] is_a: CHEBI:38808 [Term] id: CHEBI:39000 name: sodium channel modulator synonym: "sodium channel modulators" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:38633 name: sodium channel blocker is_a: CHEBI:39000 [Term] id: CHEBI:38634 name: voltage-gated sodium channel blocker is_a: CHEBI:38633 [Term] id: CHEBI:26413 name: pyrethroid insecticide synonym: "pyrethroid insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 is_a: CHEBI:39000 [Term] id: CHEBI:39116 name: pyrethroid ester insecticide synonym: "pyrethroid ester insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 [Term] id: CHEBI:39091 name: acrinathrin synonym: "(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-en-1-yl}cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "Acrinathrin" EXACT [ChemIDplus:] synonym: "C26H21F6NO5" RELATED FORMULA [ChemIDplus:] synonym: "CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:101007-06-1 "CAS Registry Number" xref: Beilstein:9301805 "Beilstein Registry Number" is_a: CHEBI:39116 is_a: CHEBI:39259 [Term] id: CHEBI:39351 name: pyrethroid ether insecticide synonym: "pyrethroid ether insecticides" RELATED [ChEBI:] is_a: CHEBI:26413 [Term] id: CHEBI:38999 name: GABA-gated chloride channel antagonist synonym: "GABA-gated chloride channel antagonists" RELATED [ChEBI:] is_a: CHEBI:38632 [Term] id: CHEBI:50268 name: GABA modulator is_a: CHEBI:38632 [Term] id: CHEBI:22695 name: base def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] synonym: "Base" EXACT [ChEBI:] synonym: "Basen" RELATED [ChEBI:] synonym: "base" EXACT [ChEBI:] synonym: "base" EXACT IUPAC_NAME [IUPAC:] synonym: "bases" RELATED [ChEBI:] is_a: CHEBI:24432 [Term] id: CHEBI:39142 name: Bronsted base def: "A molecular entity capable of accepting a hydron from a donor (Bronsted acid)." [] synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC:] synonym: "Bronsted-Base" RELATED [ChEBI:] synonym: "accepteur d'hydron" RELATED [IUPAC:] synonym: "base de Bronsted" RELATED [IUPAC:] synonym: "hydron acceptor" RELATED [IUPAC:] is_a: CHEBI:22695 is_a: CHEBI:15339 [Term] id: CHEBI:48359 name: protophilic solvent is_a: CHEBI:48354 is_a: CHEBI:39142 [Term] id: CHEBI:39144 name: Lewis base def: "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct." [] synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC:] synonym: "Lewis-Base" RELATED [ChEBI:] synonym: "base de Lewis" RELATED [IUPAC:] synonym: "donneur d'une paire d'electrons" RELATED [ChEBI:] synonym: "electron donor" RELATED [ChEBI:] is_a: CHEBI:22695 is_a: CHEBI:17891 [Term] id: CHEBI:39317 name: growth regulator is_a: CHEBI:24432 [Term] id: CHEBI:26155 name: plant growth regulator def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] synonym: "plant growth regulators" RELATED [ChEBI:] is_a: CHEBI:39317 [Term] id: CHEBI:22581 name: antiauxins is_a: CHEBI:26155 [Term] id: CHEBI:24002 name: ethylene releasers is_a: CHEBI:26155 [Term] id: CHEBI:35219 name: plant growth retardant alt_id: CHEBI:26154 alt_id: CHEBI:26156 synonym: "plant growth inhibitor" RELATED [ChEBI:] synonym: "plant growth inhibitors" RELATED [ChEBI:] synonym: "plant growth retardants" RELATED [ChEBI:] is_a: CHEBI:26155 [Term] id: CHEBI:26157 name: plant growth stimulator synonym: "plant growth stimulators" RELATED [ChEBI:] is_a: CHEBI:26155 [Term] id: CHEBI:22676 name: auxin def: "Any of a group of compounds, both naturally occurring and synthetic, that regulate aspects of plant growth (from Greek alphaupsilonxialphanuomega, "to grow")." [] synonym: "auxins" RELATED [ChEBI:] is_a: CHEBI:26155 [Term] id: CHEBI:24851 name: insect growth regulator is_a: CHEBI:24852 is_a: CHEBI:39317 [Term] id: CHEBI:23100 name: chitin synthesis inhibitor is_a: CHEBI:24851 [Term] id: CHEBI:39378 name: homopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 [Term] id: CHEBI:39379 name: lepidopteran inhibitor of chitin biosynthesis is_a: CHEBI:23100 [Term] id: CHEBI:23891 name: ecdysone antagonists is_a: CHEBI:24851 [Term] id: CHEBI:24941 name: juvenile hormone antagonists is_a: CHEBI:24851 [Term] id: CHEBI:26220 name: precocenes is_a: CHEBI:24941 [Term] id: CHEBI:24942 name: juvenile hormone mimics is_a: CHEBI:24851 [Term] id: CHEBI:38456 name: ecdysone agonist synonym: "ecdysone agonists" RELATED [ChEBI:] synonym: "ecdysone mimetic" RELATED [ChEBI:] is_a: CHEBI:24851 [Term] id: CHEBI:39316 name: mite growth regulator is_a: CHEBI:22153 is_a: CHEBI:39317 [Term] id: CHEBI:17891 name: donor alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer ("donate") an electron, a pair of electrons, an atom or a group to another molecular entity." [] synonym: "Donator" RELATED [ChEBI:] synonym: "donneur" RELATED [ChEBI:] synonym: "donor" EXACT [IntEnz:] synonym: "Donor" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C01351 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:15022 name: electron donor def: "A molecular entity that can transfer an electron to another molecular entity." [] synonym: "Elektronendonator" RELATED [ChEBI:] synonym: "donneur d'electron" RELATED [IUPAC:] synonym: "electron donor" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:17891 [Term] id: CHEBI:17499 name: hydrogen donor alt_id: CHEBI:8785 alt_id: CHEBI:15018 alt_id: CHEBI:13233 def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." [] synonym: "AH2" RELATED [KEGG COMPOUND:] synonym: "Reduced acceptor" RELATED [KEGG COMPOUND:] synonym: "AH2" RELATED [IntEnz:] synonym: "RH2" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C00030 "KEGG COMPOUND" is_a: CHEBI:15022 [Term] id: CHEBI:15339 name: acceptor alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] synonym: "Akzeptor" RELATED [ChEBI:] synonym: "accepteur" RELATED [ChEBI:] synonym: "acceptor" EXACT [IntEnz:] synonym: "A" RELATED [KEGG COMPOUND:] synonym: "Acceptor" EXACT [KEGG COMPOUND:] xref: KEGG COMPOUND:C00028 "KEGG COMPOUND" is_a: CHEBI:24432 [Term] id: CHEBI:17654 name: electron acceptor alt_id: CHEBI:14207 alt_id: CHEBI:14716 alt_id: CHEBI:7835 def: "A substance to which an electron may be transferred." [] synonym: "Elektronenakzeptor" RELATED [ChEBI:] synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC:] synonym: "oxidized donor" RELATED [IntEnz:] synonym: "Oxidized donor" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C02177 "KEGG COMPOUND" is_a: CHEBI:15339 [Term] id: CHEBI:13193 name: hydrogen acceptor def: "A molecular entity that can undergo reduction by the gain of hydrogen atom(s)." [] synonym: "A" RELATED [IntEnz:] synonym: "R" RELATED FORMULA [ChEBI:] is_a: CHEBI:17654 [Term] id: CHEBI:48578 name: radical scavenger is_a: CHEBI:24432 [Term] id: CHEBI:50188 name: provitamin is_a: CHEBI:24432 [Term] id: CHEBI:50242 name: enzyme reactivator is_a: CHEBI:24432 [Term] id: CHEBI:50241 name: cholinesterase reactivator is_a: CHEBI:50242 [Term] id: CHEBI:27189 name: unclassifieds relationship: is_part_of CHEBI:23091 [Term] id: CHEBI:16358 name: (R)-vicianin alt_id: CHEBI:11013 alt_id: CHEBI:18708 alt_id: CHEBI:356 synonym: "(2R)-[beta-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyloxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-vicianin" EXACT [IntEnz:] synonym: "(R)-vicianin" EXACT [ChEBI:] synonym: "(R)-Vicianin" EXACT [KEGG COMPOUND:] synonym: "C19H25NO10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)C3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:155-57-7 "CAS Registry Number" xref: KEGG COMPOUND:C01870 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:19280 name: 2,2'-biphenyldimethanol synonym: "2,2'-biphenyldimethanol" EXACT [UM-BBD:] synonym: "2,2'-bis(hydroxymethyl)biphenyl" RELATED [UM-BBD:] synonym: "[1,1'-biphenyl]-2,2'-diyldimethanol" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H14O2" RELATED FORMULA [ChEBI:] synonym: "OCc1ccccc1-c2ccccc2CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2" RELATED InChI [ChEBI:] xref: Gmelin:1129316 "Gmelin Registry Number" xref: Beilstein:1963867 "Beilstein Registry Number" xref: ChEBI:c0513 "UM-BBD compID" is_a: CHEBI:27189 [Term] id: CHEBI:16327 name: 2-oxosuccinamic acid alt_id: CHEBI:19757 alt_id: CHEBI:11646 alt_id: CHEBI:1261 synonym: "4-amino-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-oxosuccinamic acid" EXACT [IntEnz:] synonym: "2-Oxosuccinamate" RELATED [KEGG COMPOUND:] synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02362 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:17133 name: deoxylimonate alt_id: CHEBI:23632 alt_id: CHEBI:14117 alt_id: CHEBI:4415 synonym: "{3a-[1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "deoxylimonate" EXACT [IntEnz:] synonym: "Deoxylimonate" EXACT [KEGG COMPOUND:] synonym: "C26H31O8" RELATED FORMULA [ChEBI:] synonym: "CC1=C2CC(=O)OC(C3=COC=C3)C2(C)CCC1C45COC(=O)CC4OC(C)(C)C5CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02027 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:17226 name: rosmarinic acid alt_id: CHEBI:8894 alt_id: CHEBI:26582 alt_id: CHEBI:15055 synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Rosmarinate" RELATED [KEGG COMPOUND:] synonym: "rosmarinic acid" EXACT [IntEnz:] synonym: "C18H16O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:537-15-5 "CAS Registry Number" xref: KEGG COMPOUND:C01850 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:16210 name: sinapoyltartronic acid alt_id: CHEBI:26688 alt_id: CHEBI:15089 alt_id: CHEBI:9157 synonym: "trans-sinapoyltartronate" RELATED [ChEBI:] synonym: "[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}malonic acid" RELATED [ChEBI:] synonym: "sinapoyltartronic acid" EXACT [IntEnz:] synonym: "Sinapoyltartronate" RELATED [KEGG COMPOUND:] synonym: "C14H14O9" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(\\C=C\\C(=O)OC(C(O)=O)C(O)=O)=CC(OC)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02750 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:15957 name: stipitatic acid alt_id: CHEBI:26777 alt_id: CHEBI:9272 alt_id: CHEBI:15116 synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Stipitatate" RELATED [KEGG COMPOUND:] synonym: "stipitatic acid" EXACT [IntEnz:] synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)C1=CC(O)=CC(=O)C(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4440-39-5 "CAS Registry Number" xref: KEGG COMPOUND:C01853 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:444 name: (S)-cis-N-methylstylopine synonym: "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-cis-N-methylstylopine" EXACT [KEGG COMPOUND:] synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC3=C(C[N@+]1(C)CCC4=C2C=C5OCOC5=C4)C6=C(OCO6)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:4723082 "Beilstein Registry Number" xref: KEGG COMPOUND:C06163 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:33203 name: (Z)-24-ethylidenelophenol alt_id: CHEBI:11081 alt_id: CHEBI:1304 synonym: "(24Z)-4alpha-methyl-5alpha-stigmasta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(3beta,5alpha)-4-methylstigmasta-7,24(28)-dien-3-ol" RELATED [ChemIDplus:] synonym: "(Z)-24-ethylidenelophenol" EXACT [IntEnz:] synonym: "C30H50O" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:11040-28-1 "CAS Registry Number" xref: Beilstein:3222151 "Beilstein Registry Number" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:1403 name: 3,5-dihydroxyanthranilic acid synonym: "2-amino-3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3,5-Dihydroxyanthranilate" RELATED [KEGG COMPOUND:] synonym: "3,5-Dihydroxyanthranilic acid" EXACT [KEGG COMPOUND:] synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC1=C(O)C=C(O)C=C1C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11465 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:1800 name: 4-chloro-2-methylphenol synonym: "4-Chloro-2-cresol" RELATED [ChemIDplus:] synonym: "4-Chloro-2-methylphenol" EXACT [KEGG COMPOUND:] synonym: "4-Chloro-o-cresol" RELATED [ChemIDplus:] synonym: "4-chloro-2-methylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Chloro-o-cresol" RELATED [ChemIDplus:] synonym: "C7H7ClO" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)C=CC(Cl)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:1570-64-5 "CAS Registry Number" xref: KEGG COMPOUND:1570-64-5 "CAS Registry Number" xref: NIST Chemistry WebBook:1570-64-5 "CAS Registry Number" xref: KEGG COMPOUND:C03359 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:1883 name: 4-hydroxystyrene synonym: "4-Hydroxystyrene" EXACT [KEGG COMPOUND:] synonym: "4-Vinylphenol" RELATED [KEGG COMPOUND:] synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "p-Hydroxystyrene" RELATED [ChemIDplus:] synonym: "p-Vinylphenol" RELATED [ChemIDplus:] synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C=C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" RELATED InChI [ChEBI:] xref: ChemIDplus:2628-17-3 "CAS Registry Number" xref: KEGG COMPOUND:2628-17-3 "CAS Registry Number" xref: NIST Chemistry WebBook:2628-17-3 "CAS Registry Number" xref: KEGG COMPOUND:C05627 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2341 name: AACOCF3 synonym: "(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "AACOCF3" EXACT [KEGG COMPOUND:] synonym: "C21H31F3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01397 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2366 name: absinthin synonym: "(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Absinthin" EXACT [KEGG COMPOUND:] synonym: "Absynthin" RELATED [ChemIDplus:] synonym: "C30H40O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]5C=C(C)[C@@]46[C@@]7([H])OC(=O)[C@@H](C)[C@]7([H])CC[C@](C)(O)[C@]56[H])[C@@]1([H])OC(=O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1362-42-1 "CAS Registry Number" xref: KEGG COMPOUND:1362-42-1 "CAS Registry Number" xref: KEGG COMPOUND:C09286 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2394 name: acetochlor synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetochlor" EXACT [KEGG COMPOUND:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:34256-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C10925 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2404 name: acetosyringone synonym: "1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3,5-dimethoxyacetophenone" RELATED [ChEBI:] synonym: "Acetosyringone" EXACT [KEGG COMPOUND:] synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=CC(OC)=C1O)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2478-38-8 "CAS Registry Number" xref: KEGG COMPOUND:C10664 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2412 name: acetylagmatine synonym: "N-(4-carbamimidamidobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(4-guanidinobutyl)acetamide" RELATED [ChEBI:] synonym: "N-(4-{[amino(imino)methyl]amino}butyl)acetamide" RELATED [ChEBI:] synonym: "Acetylagmatine" EXACT [KEGG COMPOUND:] synonym: "[4-(acetylamino)butyl]guanidine" RELATED [ChEBI:] synonym: "C7H16N4O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)NCCCCNC(N)=N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02131 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2415 name: acetylcaranine synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetylcaranine" EXACT [KEGG COMPOUND:] synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@@H](CC=C3CCN(CC4=C1C=C5OCOC5=C4)[C@@]23[H])OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:14383-07-4 "CAS Registry Number" xref: KEGG COMPOUND:C08513 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2431 name: acremoauxin A synonym: "(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(3-Indolyl)propanoylmannitol" RELATED [KEGG COMPOUND:] synonym: "Acremoauxin A" EXACT [KEGG COMPOUND:] synonym: "C16H21NO6" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)C1=CNC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:125537-93-1 "CAS Registry Number" xref: KEGG COMPOUND:C08468 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2533 name: alachlor synonym: "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Alachlor" EXACT [KEGG COMPOUND:] synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:15972-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C10928 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2535 name: alangicine synonym: "(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangicine" EXACT [KEGG COMPOUND:] synonym: "C28H36N2O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]3(CC1=NCCC2=C1C=C(OC)C(O)=C2)C[C@]4([H])N(CCC5=C4C=C(OC)C(OC)=C5O)C[C@@H]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:16531-04-7 "CAS Registry Number" xref: KEGG COMPOUND:C09327 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2536 name: alangimarckine synonym: "(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Alangimarckine" EXACT [KEGG COMPOUND:] synonym: "C29H37N3O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]4(C[C@@]1([H])NCCC2=C1NC3=C2C=CC=C3)C[C@]5([H])N(CCC6=C5C=C(OC)C(OC)=C6O)C[C@@H]4CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:13849-53-1 "CAS Registry Number" xref: KEGG COMPOUND:C09328 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2542 name: alatolide synonym: "(1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone" EXACT IUPAC_NAME [IUPAC:] synonym: "Alatolide" EXACT [KEGG COMPOUND:] synonym: "C19H26O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\\C(CO)=C\\CC\\C(CO)=C\\2)OC(=O)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:41929-10-6 "CAS Registry Number" xref: KEGG COMPOUND:C09290 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2617 name: amabiline synonym: "(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Amabiline" EXACT [KEGG COMPOUND:] synonym: "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester" RELATED [KEGG COMPOUND:] synonym: "C15H25NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17958-43-9 "CAS Registry Number" xref: KEGG COMPOUND:C10263 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2781 name: apocynin synonym: "1-(4-hydroxy-3-methoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4'-hydroxy-3'-methoxyacetophenone" RELATED [ChEBI:] synonym: "Acetovanillone" RELATED [KEGG COMPOUND:] synonym: "Apocynin" EXACT [KEGG COMPOUND:] synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(O)C=CC(=C1)C(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:498-02-2 "CAS Registry Number" xref: KEGG COMPOUND:C11380 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:3157 name: boschniakine synonym: "(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde" RELATED [ChemIDplus:] synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde" RELATED [ChemIDplus:] synonym: "Boschniakine" EXACT [KEGG COMPOUND:] synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[C@@H]1CCC2=C(C=O)C=NC=C12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:18070-40-1 "CAS Registry Number" xref: KEGG COMPOUND:18070-40-1 "CAS Registry Number" xref: Beilstein:3934 "Beilstein Registry Number" xref: KEGG COMPOUND:C09915 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:3245 name: butyl acrylate synonym: "Butyl acrylate" EXACT [KEGG COMPOUND:] synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC:] synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "n-Butyl acrylate" RELATED [ChemIDplus:] synonym: "n-Butyl propenoate" RELATED [ChemIDplus:] synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCOC(=O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:141-32-2 "CAS Registry Number" xref: KEGG COMPOUND:C10921 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:3383 name: caranine synonym: "(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "9,10-methylenedioxygalanth-3(12)-en-1alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Caranine" EXACT [KEGG COMPOUND:] synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12[C@H](O)CC=C3CCN(CC4=CC5=C(OCO5)C=C14)[C@@]23[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:477-12-3 "CAS Registry Number" xref: KEGG COMPOUND:C08521 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:3962 name: curcumin synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Curcumin" EXACT [KEGG COMPOUND:] synonym: "Diferuloylmethane" RELATED [ChemIDplus:] synonym: "Kacha haldi" RELATED [KEGG COMPOUND:] synonym: "Natural yellow 3" RELATED [ChemIDplus:] synonym: "Turmeric yellow" RELATED [ChemIDplus:] synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" RELATED InChI [ChEBI:] xref: ChemIDplus:458-37-7 "CAS Registry Number" xref: KEGG COMPOUND:458-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C10443 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:41934 name: decamethonium alt_id: CHEBI:4346 alt_id: CHEBI:41930 synonym: "N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium" RELATED [ChemIDplus:] synonym: "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "Decamethonium" EXACT [KEGG COMPOUND:] synonym: "decamethylenebis(trimethylammonium)" RELATED [ChemIDplus:] synonym: "DECAMETHONIUM ION" RELATED [MSDchem:] synonym: "C16H38N2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2" RELATED InChI [ChEBI:] xref: ChemIDplus:156-74-1 "CAS Registry Number" xref: KEGG COMPOUND:156-74-1 "CAS Registry Number" xref: ChemIDplus:1774794 "Beilstein Registry Number" xref: KEGG COMPOUND:C11733 "KEGG COMPOUND" xref: MSDchem:DME "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:4470 name: dextromethorphan synonym: "3-methoxy-17-methylmorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "Dextromethorphan" EXACT [KEGG COMPOUND:] synonym: "d-Methorphan" RELATED [ChemIDplus:] synonym: "delta-Methorphan" RELATED [ChemIDplus:] synonym: "C18H25NO" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCCC[C@@]13CCN(C)[C@@H]2CC4=C3C=C(OC)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:125-71-3 "CAS Registry Number" xref: KEGG COMPOUND:C06947 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:4632 name: diosphenol synonym: "2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one" RELATED [NIST Chemistry WebBook:] synonym: "2-Hydroxypiperitone" RELATED [ChemIDplus:] synonym: "2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Barosma camphor" RELATED [NIST Chemistry WebBook:] synonym: "Buccocamphor" RELATED [NIST Chemistry WebBook:] synonym: "Buchu camphor" RELATED [NIST Chemistry WebBook:] synonym: "Diosphenol" EXACT [KEGG COMPOUND:] synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1CCC(C)=C(O)C1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:490-03-9 "CAS Registry Number" xref: KEGG COMPOUND:490-03-9 "CAS Registry Number" xref: NIST Chemistry WebBook:490-03-9 "CAS Registry Number" xref: KEGG COMPOUND:C09854 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:4705 name: double-stranded DNA synonym: "Double-stranded DNA" EXACT [KEGG COMPOUND:] synonym: "C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00434 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:4792 name: enflurane synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" RELATED [ChEBI:] synonym: "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Alyrane" RELATED [NIST Chemistry WebBook:] synonym: "Efrane" RELATED [ChemIDplus:] synonym: "Enflurane" EXACT [KEGG COMPOUND:] synonym: "Ethrane" RELATED [ChemIDplus:] synonym: "Methylflurether" RELATED [ChemIDplus:] synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(F)(F)C(F)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:13838-16-9 "CAS Registry Number" xref: KEGG COMPOUND:13838-16-9 "CAS Registry Number" xref: NIST Chemistry WebBook:13838-16-9 "CAS Registry Number" xref: Beilstein:1903921 "Beilstein Registry Number" xref: KEGG COMPOUND:C07516 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:4918 name: O-methyleugenol synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" RELATED [ChemIDplus:] synonym: "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "Eugenol methyl ether" RELATED [KEGG COMPOUND:] synonym: "Methyl eugenol" RELATED [ChemIDplus:] synonym: "Methyleugenol" RELATED [ChemIDplus:] synonym: "O-Methyleugenol" EXACT [KEGG COMPOUND:] synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=C(OC)C=C(CC=C)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" RELATED InChI [ChEBI:] xref: ChemIDplus:93-15-2 "CAS Registry Number" xref: KEGG COMPOUND:93-15-2 "CAS Registry Number" xref: KEGG COMPOUND:C10454 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:8025 name: perindopril erbumine synonym: "(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)" EXACT IUPAC_NAME [IUPAC:] synonym: "(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)" RELATED [ChEBI:] synonym: "(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)" RELATED [ChemIDplus:] synonym: "Aceon (TN)" RELATED [KEGG DRUG:] synonym: "Perindopril erbumine" EXACT [KEGG COMPOUND:] synonym: "C19H32N2O5.C4H11N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)(C)N.[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:107133-36-8 "CAS Registry Number" xref: KEGG COMPOUND:C07707 "KEGG COMPOUND" xref: KEGG DRUG:D00624 "KEGG DRUG" is_a: CHEBI:27189 [Term] id: CHEBI:8898 name: rotenonone synonym: "(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-" RELATED [ChemIDplus:] synonym: "(2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "Rotenonone" EXACT [KEGG COMPOUND:] synonym: "C23H18O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=C(OC4=O)C=C(OC)C(OC)=C5)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:4439-62-7 "CAS Registry Number" xref: KEGG COMPOUND:C10525 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9008 name: salicyluric acid synonym: "(2-hydroxybenzamido)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-Hydroxybenzoyl)-glycine" RELATED [KEGG COMPOUND:] synonym: "N-Salicyloylglycine" RELATED [ChemIDplus:] synonym: "Salicyloylglycine" RELATED [ChemIDplus:] synonym: "Salicylurate" RELATED [KEGG COMPOUND:] synonym: "Salicyluric acid" EXACT [KEGG COMPOUND:] synonym: "o-Hydroxyhippuric acid" RELATED [ChemIDplus:] synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CNC(=O)C1=C(O)C=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:487-54-7 "CAS Registry Number" xref: KEGG COMPOUND:C07588 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9160 name: single-stranded DNA synonym: "Single-stranded DNA" EXACT [KEGG COMPOUND:] synonym: "C10H19O14P3R2(C5H8O5PR)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C00271 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9168 name: rapamycin synonym: "(-)-Rapamycin" RELATED [ChemIDplus:] synonym: "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" EXACT IUPAC_NAME [IUPAC:] synonym: "Rapamune" RELATED [ChemIDplus:] synonym: "Sirolimus" RELATED [KEGG COMPOUND:] synonym: "C51H79NO13" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@H](C)[C@]2([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](CC3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@@]4([H])C(=O)O2)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:53123-88-9 "CAS Registry Number" xref: KEGG COMPOUND:53123-88-9 "CAS Registry Number" xref: KEGG COMPOUND:C07909 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9519 name: thebaine synonym: "(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan" EXACT IUPAC_NAME [IUPAC:] synonym: "3-O-Methyl-oripavin" RELATED [ChemIDplus:] synonym: "4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien" RELATED [ChemIDplus:] synonym: "Paramorphine" RELATED [ChemIDplus:] synonym: "Thebaine" EXACT [KEGG COMPOUND:] synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(CCN3C)[C@H]1O5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:115-37-7 "CAS Registry Number" xref: KEGG COMPOUND:C06173 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9522 name: theogallin synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Theogallin" EXACT [KEGG COMPOUND:] synonym: "C14H16O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:17365-11-6 "CAS Registry Number" xref: Beilstein:2226689 "Beilstein Registry Number" xref: KEGG COMPOUND:C10834 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:45807 name: 2-thienylacetic acid alt_id: CHEBI:45803 alt_id: CHEBI:9540 synonym: "THIOPHENEACETIC ACID" RELATED [MSDchem:] synonym: "2-Thienylacetic acid" EXACT [KEGG COMPOUND:] synonym: "2-Thiopheneacetic acid" RELATED [KEGG COMPOUND:] synonym: "thiophen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophene-2-acetic acid" RELATED [NIST Chemistry WebBook:] synonym: "C6H6O2S" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(=O)CC1=CC=CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)" RELATED InChI [ChEBI:] xref: MSDchem:SPA "MSDchem" xref: Gmelin:101935 "Gmelin Registry Number" xref: Beilstein:114551 "Beilstein Registry Number" xref: ChemIDplus:1918-77-0 "CAS Registry Number" xref: KEGG COMPOUND:1918-77-0 "CAS Registry Number" xref: NIST Chemistry WebBook:1918-77-0 "CAS Registry Number" xref: KEGG COMPOUND:C02595 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:10360 name: beta-citronellol synonym: "(3R)-3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-(+)-Citronellol" RELATED [KEGG COMPOUND:] synonym: "beta-Citronellol" EXACT [KEGG COMPOUND:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@](C)(CCO)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:106-22-9 "CAS Registry Number" xref: KEGG COMPOUND:1117-61-9 "CAS Registry Number" xref: KEGG COMPOUND:C09849 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:10435 name: beta-obscurine synonym: "(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-Obscurine" EXACT [KEGG COMPOUND:] synonym: "C17H24N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCCN(C)[C@]13C[C@H](C)C[C@H]2CC4=C3C=CC(=O)N4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:467-79-8 "CAS Registry Number" xref: KEGG COMPOUND:C09890 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:10577 name: gamma-terpinene synonym: "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Isopropyl-1-methyl-1,4-cyclohexadiene" RELATED [ChemIDplus:] synonym: "Crithmene" RELATED [ChemIDplus:] synonym: "Moslene" RELATED [ChemIDplus:] synonym: "gamma-Terpinene" EXACT [KEGG COMPOUND:] synonym: "p-Mentha-1,4-diene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CCC(C)=CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:99-85-4 "CAS Registry Number" xref: KEGG COMPOUND:C09900 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:10723 name: trans-dec-2-enoyl-CoA synonym: "(2E)-Decenoyl-CoA" RELATED [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-2-decenoyl-coenzyme A" RELATED [ChEBI:] synonym: "trans-Dec-2-enoyl-CoA" EXACT [KEGG COMPOUND:] synonym: "C31H52N7O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05275 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:11041 name: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid synonym: "(S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid" EXACT [IntEnz:] synonym: "3-[(5S)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H8N2O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC[C@@H]1NC=NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30306 name: 1,3-dihydroxy-N-methylacridone alt_id: CHEBI:11167 alt_id: CHEBI:29459 synonym: "1,3-dihydroxy-10-methylacridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3-dihydroxy-N-methylacridone" EXACT [IntEnz:] synonym: "1,3-Dihydroxy-N-methyl-acridone" RELATED [KEGG COMPOUND:] synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1C2=C(C=CC=C2)C(=O)C3=C1C=C(O)C=C3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12093 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:11302 name: 10-desacetyltaxuyunnanin C synonym: "10-desacetyltaxuyunnanin C" EXACT [IntEnz:] synonym: "10beta-hydroxytaxa-4(20),11-diene-2alpha,5alpha,14beta-triyl triacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H38O7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:11308 name: 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate synonym: "10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT [IntEnz:] synonym: "10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C22H34O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:33020 name: kojibiose alt_id: CHEBI:30995 alt_id: CHEBI:11480 synonym: "2-O-alpha-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "2-O-alpha-D-Glucopyranosyl-D-glucose" RELATED [ChemIDplus:] synonym: "alpha-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-alpha-D-glucosyl-D-glucose" RELATED [IntEnz:] synonym: "C12H22O11" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:2140-29-6 "CAS Registry Number" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:11825 name: 3-(hydroxyamino)phenol synonym: "3-(hydroxyamino)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyaminophenol" RELATED [IntEnz:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "ONC1=CC=CC(O)=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H" RELATED InChI [ChEBI:] xref: Beilstein:2081237 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30109 name: 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol alt_id: CHEBI:1946 alt_id: CHEBI:12051 synonym: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [IntEnz:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC=C34)[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11508 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:30305 name: N-methylanthraniloyl-CoA alt_id: CHEBI:29645 alt_id: CHEBI:12607 synonym: "N-Methylanthraniloyl-CoA" EXACT [KEGG COMPOUND:] synonym: "3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "N-methylanthraniloyl-CoA" EXACT [IntEnz:] synonym: "C29H43N8O17P3S" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC1=CC=CC=C1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C3N=CN=C4N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23?,27-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12092 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:12755 name: indol-3-ylacetyl-CoA synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:] synonym: "S-(1H-indol-3-ylacetyl)-coenzyme A" RELATED [ChEBI:] synonym: "S-2-(indol-3-yl)acetyl-CoA" RELATED [IntEnz:] synonym: "C31H43N8O17P3S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C2N=CN=C3N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC4=CNC5=C4C=CC=C5" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:13769 name: aminohydroquinone synonym: "2-aminobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "aminohydroquinone" EXACT [IntEnz:] synonym: "C6H7NO2" RELATED FORMULA [ChEBI:] synonym: "NC1=CC(O)=CC=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2" RELATED InChI [ChEBI:] xref: Beilstein:2802548 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:14261 name: feruloyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-hydroxy-3-methoxycinnamoyl-CoA" RELATED [ChEBI:] synonym: "feruloyl-CoA" EXACT [IntEnz:] synonym: "C31H44N7O19P3S" RELATED FORMULA [ChEBI:] synonym: "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n3cnc4c(N)ncnc34)ccc1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1/f/h33-34,45-46,48,50H,32H2" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30038 name: taxa-4(20),11-dien-5alpha-ol alt_id: CHEBI:29684 alt_id: CHEBI:15203 synonym: "taxa-4(20),11-dien-5alpha-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "Taxa-4(20),11(12)-dien-5alpha-ol" RELATED [KEGG COMPOUND:] synonym: "taxa-4(20),11-dien-5alpha-ol" EXACT [IntEnz:] synonym: "C20H32O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17-,18-,20+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:178888-02-3 "CAS Registry Number" xref: KEGG COMPOUND:C11895 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:30042 name: taxa-4(20),11-dien-5alpha-yl acetate alt_id: CHEBI:15204 alt_id: CHEBI:29685 synonym: "taxa-4(20),11-dien-5alpha-yl acetate" EXACT [ChEBI:] synonym: "taxa-4(20),11-dien-5alpha-yl acetate" EXACT [IntEnz:] synonym: "Taxa-4(20),11(12)-dien-5alpha-yl acetate" RELATED [KEGG COMPOUND:] synonym: "C22H34O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19-,20-,22+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:214628-37-2 "CAS Registry Number" xref: KEGG COMPOUND:C11896 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:2423 name: acetylleucyl-leucyl-norleucinal synonym: "(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide" EXACT IUPAC_NAME [IUPAC:] synonym: "N-acetylleucylleucylnorleucinal" RELATED [JCBN:] synonym: "Acetylleucyl-leucyl-norleucinal" EXACT [KEGG COMPOUND:] synonym: "C20H37N3O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)[C@H](CCCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:110044-82-1 "CAS Registry Number" xref: KEGG COMPOUND:C11306 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:920 name: 2,4-dinitrotoluene synonym: "1-methyl-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-DNT" RELATED [KEGG COMPOUND:] synonym: "2,4-Dinitro-1-methylbenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitromethylbenzene" RELATED [ChemIDplus:] synonym: "2,4-Dinitrotoluene" EXACT [KEGG COMPOUND:] synonym: "2,4-Dinitrotoluol" RELATED [ChemIDplus:] synonym: "D.N.T." RELATED [NIST Chemistry WebBook:] synonym: "DNT" RELATED [NIST Chemistry WebBook:] synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:121-14-2 "CAS Registry Number" xref: KEGG COMPOUND:121-14-2 "CAS Registry Number" xref: NIST Chemistry WebBook:121-14-2 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:945 name: 2,6-dichloroindophenol synonym: "2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine" RELATED [ChemIDplus:] synonym: "2,6-Dichloroindophenol" EXACT [KEGG COMPOUND:] synonym: "2,6-Dichlorophenolindophenol" RELATED [KEGG COMPOUND:] synonym: "2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:] synonym: "DCIP" RELATED [KEGG COMPOUND:] synonym: "C12H7Cl2NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=CC=C(C=C1)\\N=C2/C=C(Cl)C(=O)C(Cl)=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H" RELATED InChI [ChEBI:] xref: ChemIDplus:956-48-9 "CAS Registry Number" xref: KEGG COMPOUND:C00102 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:1230 name: sophorose synonym: "2-O-beta-D-glucopyranosyl-D-glucose" RELATED [JCBN:] synonym: "2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose" RELATED [KEGG COMPOUND:] synonym: "beta-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Sophorose" EXACT [KEGG COMPOUND:] synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:534-46-3 "CAS Registry Number" xref: KEGG COMPOUND:C08250 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:1391 name: 3,4-methylenedioxymethamphetamine synonym: "(RS)-3,4-(methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3,4-Methylenedioxymethamphetamine" EXACT [KEGG COMPOUND:] synonym: "DL-(3,4-Methylenedioxy)methamphetamine" RELATED [ChemIDplus:] synonym: "MDMA" RELATED [ChemIDplus:] synonym: "N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-Methyl-3,4-methylenedioxyamphetamine" RELATED [KEGG COMPOUND:] synonym: "C11H15NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNC(C)Cc1ccc2OCOc2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3" RELATED InChI [ChEBI:] xref: ChemIDplus:42542-10-9 "CAS Registry Number" xref: KEGG COMPOUND:42542-10-9 "CAS Registry Number" xref: KEGG COMPOUND:C07577 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:2999 name: bayogenin 3-O-cellobioside synonym: "3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Bayogenin 3-O-cellobioside" EXACT [KEGG COMPOUND:] synonym: "C42H68O15" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]3(C)C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@]5([H])CC[C@@]34C)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:92622-05-4 "CAS Registry Number" xref: KEGG COMPOUND:C08932 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:9925 name: sodium valproate synonym: "2-Propylvaleric acid sodium salt" RELATED [KEGG COMPOUND:] synonym: "Depakene" RELATED [KEGG COMPOUND:] synonym: "Epilim" RELATED [ChemIDplus:] synonym: "Valproate sodium" RELATED [KEGG COMPOUND:] synonym: "sodium 2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15O2Na" RELATED FORMULA [ChEBI:] synonym: "[Na+].CCCC(CCC)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1069-66-5 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:10334 name: alpha-terpinene synonym: "1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-isopropyl-4-methyl-1,3-cyclohexadiene" RELATED [ChemIDplus:] synonym: "1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:] synonym: "Terpilene" RELATED [ChemIDplus:] synonym: "alpha-Terpinene" EXACT [KEGG COMPOUND:] synonym: "p-Mentha-1,3-diene" RELATED [ChemIDplus:] synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)C1=CC=C(C)CC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:99-86-5 "CAS Registry Number" xref: KEGG COMPOUND:C09898 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:10965 name: (R)-2,3,4,5-tetrahydrodipicolinate(2-) synonym: "(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-2,3,4,5-tetrahydrodipicolinate" RELATED [ChEBI:] synonym: "(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" RELATED [IntEnz:] synonym: "C7H7NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@]1(CCCC(=N1)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:11412 name: 2,3-trans-3,4-cis-leucocyanidin synonym: "2,3-trans-3,4-cis-leucocyanidin" EXACT [IntEnz:] synonym: "2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol" RELATED [ChEBI:] synonym: "rel-(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H14O7" RELATED FORMULA [ChEBI:] synonym: "O[C@H]1[C@@H](O)C2=C(O[C@@H]1C3=CC(O)=C(O)C=C3)C=C(O)C=C2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:11986 name: 4-fluoro-L-threonine synonym: "(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid" RELATED [IUPAC:] synonym: "4-fluoro-L-threonine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-fluoro-L-threonine" EXACT [IntEnz:] synonym: "4-fluorothreonine" RELATED [ChemIDplus:] synonym: "C4H8FNO3" RELATED FORMULA [ChEBI:] synonym: "N[C@@H]([C@H](O)CF)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:102130-93-8 "CAS Registry Number" xref: ChemIDplus:4372061 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:14158 name: dihydromonacolin L synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one" RELATED [IUPAC:] synonym: "dihydromonacolin L" EXACT [IntEnz:] synonym: "C19H30O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C15536 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:14469 name: isomethyleugenol synonym: "1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "1,3,4-Isoeugenol methyl ether" RELATED [ChemIDplus:] synonym: "1-Veratryl-1-propene" RELATED [ChemIDplus:] synonym: "4-Propenylveratrole" RELATED [ChemIDplus:] synonym: "isomethyleugenol" EXACT [IntEnz:] synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:] synonym: "COC1=CC=C(\\C=C\\C)C=C1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+" RELATED InChI [ChEBI:] xref: ChemIDplus:93-16-3 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30041 name: taxa-4(20),11-dien-5alpha,13alpha-diol alt_id: CHEBI:29682 alt_id: CHEBI:15202 synonym: "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol" RELATED [KEGG COMPOUND:] synonym: "taxa-4(20),11-dien-5alpha,13alpha-diol" EXACT [IntEnz:] synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@]3([H])C1)C2(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16+,17+,18+,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:357436-25-0 "CAS Registry Number" xref: KEGG COMPOUND:C11897 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15208 name: taxuyunnanin C synonym: "taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "taxuyunnanin C" EXACT [IntEnz:] synonym: "C28H40O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29123 name: 2-acetamido-5-oxopentanoate synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Acetamido-5-oxopentanoate" EXACT [KEGG COMPOUND:] synonym: "2-acetamido-5-oxo-pentanoate" RELATED [IntEnz:] synonym: "2-acetamido-5-oxovalerate" RELATED [ChEBI:] synonym: "N-Acetyl-L-glutamate 5-semialdehyde" RELATED [KEGG COMPOUND:] synonym: "C7H10NO4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)CC[C@H](NC(C)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1/fC7H10NO4/h8H/q-1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C01250 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:29138 name: trifluoroacetyl chloride synonym: "Trifluoroacetyl chloride" EXACT [ChemIDplus:] synonym: "trifluoroacetyl chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "C2ClF3O" RELATED FORMULA [ChemIDplus:] synonym: "FC(F)(F)C(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2ClF3O/c3-1(7)2(4,5)6" RELATED InChI [ChEBI:] xref: ChemIDplus:354-32-5 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29140 name: cis-dec-4-enoyl-CoA synonym: "3'-phosphoadenosine 5'-{3-[4-({3-[(2-{[(4Z)-dec-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:] synonym: "4-cis-decenoyl-CoA" RELATED [ChEBI:] synonym: "C31H52N7O17P3S" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C2N=CN=C3N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26?,30-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) synonym: "HO2(-)" RELATED [IUPAC:] synonym: "HOO anion" RELATED [NIST Chemistry WebBook:] synonym: "HOO(-)" RELATED [ChEBI:] synonym: "[HO2](-)" RELATED [ChEBI:] synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogenperoxide(1-)" EXACT [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:14691-59-9 "CAS Registry Number" xref: NIST Chemistry WebBook:14691-59-9 "CAS Registry Number" xref: Gmelin:507 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29252 name: disulfurous acid synonym: "H2S2O5" RELATED [IUPAC:] synonym: "[(HO)(O)2SS(O)OH]" RELATED [IUPAC:] synonym: "dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)" RELATED [IUPAC:] synonym: "disulfurous acid" EXACT IUPAC_NAME [IUPAC:] synonym: "H2O5S2" RELATED FORMULA [ChEBI:] synonym: "[H]OS(=O)S(=O)(=O)O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/f/h1,3H" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29283 name: peroxyphosphate synonym: "[PO3(OO)](3-)" RELATED [IUPAC:] synonym: "[PO5](3-)" RELATED [IUPAC:] synonym: "peroxyphosphate" EXACT [IUPAC:] synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:] synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "O5P" RELATED FORMULA [ChEBI:] synonym: "[O-]OP([O-])([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3" RELATED InChI [ChEBI:] xref: Gmelin:164368 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29307 name: nitridocarbon(1+) synonym: "CN(+)" RELATED [IUPAC:] synonym: "azanylidynemethylium" EXACT IUPAC_NAME [IUPAC:] synonym: "cyanogen cation" RELATED [NIST Chemistry WebBook:] synonym: "nitridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CN" RELATED FORMULA [ChEBI:] synonym: "[C+]#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CN/c1-2/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12539-57-0 "CAS Registry Number" xref: Beilstein:4123672 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:9179 name: sodium nitroprusside dihydrate synonym: "Na2[Fe(CN)5(NO)].2H2O" RELATED [IUPAC:] synonym: "Nitropress (TN)" RELATED [KEGG DRUG:] synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:] synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeH4N6Na2O3" RELATED FORMULA [ChEBI:] synonym: "C5FeN6O.2H2O.2Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" RELATED InChI [ChEBI:] xref: ChemIDplus:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:13755-38-9 "CAS Registry Number" xref: KEGG COMPOUND:C07695 "KEGG COMPOUND" xref: KEGG DRUG:D00614 "KEGG DRUG" is_a: CHEBI:27189 [Term] id: CHEBI:29321 name: sodium nitroprusside synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC:] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus:] synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14402-89-2 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29326 name: hydroxidooxidocarbon(.) synonym: "HOCO(.)" RELATED [IUPAC:] synonym: "hydrocarboxyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydroxidooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxycarbonyl" RELATED [ChEBI:] synonym: "hydroxyoxomethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHO2" RELATED FORMULA [ChEBI:] synonym: "[H]O[C]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI:] xref: Beilstein:1901013 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2564-86-5 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29345 name: hydridonitrogen(2+) synonym: "NH(2+)" RELATED [IUPAC:] synonym: "azanebis(ylium)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydridonitrogen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HN" RELATED FORMULA [ChEBI:] synonym: "[N++][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3N/h1H3/q+2" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:18245 name: carboxylato group alt_id: CHEBI:29350 synonym: "-COO(-)" RELATED [IUPAC:] synonym: "carboxylato" EXACT IUPAC_NAME [IUPAC:] synonym: "CO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:29354 name: oxy group synonym: "-O-" RELATED [ChEBI:] synonym: ">O" RELATED [IUPAC:] synonym: "oxy" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29355 name: oxido group synonym: "-O(-)" RELATED [IUPAC:] synonym: "oxido" EXACT IUPAC_NAME [IUPAC:] synonym: "O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29357 name: methanediyl synonym: "CH2(2.)" RELATED [IUPAC:] synonym: "carbene" RELATED [ChemIDplus:] synonym: "dihydridocarbon(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "methanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "methylene" RELATED [NIST Chemistry WebBook:] synonym: "methylene radical" RELATED [ChemIDplus:] synonym: "CH2" RELATED FORMULA [ChEBI:] synonym: "[CH2]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:] xref: Beilstein:1696832 "Beilstein Registry Number" xref: ChemIDplus:2465-56-7 "CAS Registry Number" xref: NIST Chemistry WebBook:2465-56-7 "CAS Registry Number" xref: Gmelin:56 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29366 name: thiophosgene synonym: "CSCl2" RELATED [IUPAC:] synonym: "thiocarbonic dichloride" RELATED [NIST Chemistry WebBook:] synonym: "thiocarbonyl dichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "thiophosgene" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl2S" RELATED FORMULA [ChEBI:] synonym: "ClC(Cl)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl2S/c2-1(3)4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:463-71-8 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29420 name: chlorine tetraoxide synonym: "(ClO4)(.)" RELATED [ChEBI:] synonym: "ClO4(.)" RELATED [IUPAC:] synonym: "chlorine tetraoxide" EXACT [IUPAC:] synonym: "tetraoxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClO4" RELATED FORMULA [ChEBI:] synonym: "[O]Cl(=O)(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClO4/c2-1(3,4)5" RELATED InChI [ChEBI:] xref: Gmelin:239881 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29424 name: dioxidonitrogen(1+) synonym: "(NO2)(+)" RELATED [IUPAC:] synonym: "NO2+" RELATED [NIST Chemistry WebBook:] synonym: "dioxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] synonym: "O=[N+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/NO2/c2-1-3/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:14522-82-8 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29426 name: thiocyanato group synonym: "-SCN" RELATED [IUPAC:] synonym: "thiocyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29437 name: methylium synonym: "CH3(+)" RELATED [IUPAC:] synonym: "[CH3](+)" RELATED [ChEBI:] synonym: "methylium" EXACT IUPAC_NAME [IUPAC:] synonym: "trihydridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "CH3" RELATED FORMULA [ChEBI:] synonym: "[H][C+]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH3/h1H3/q+1" RELATED InChI [ChEBI:] xref: ChemIDplus:14531-53-4 "CAS Registry Number" xref: Beilstein:1839325 "Beilstein Registry Number" xref: Gmelin:48893 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29612 name: cladinose synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Cladinose" EXACT [ChemIDplus:] synonym: "L-Cladinose" RELATED [KEGG COMPOUND:] synonym: "C8H16O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:470-12-2 "CAS Registry Number" xref: KEGG COMPOUND:C11917 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:29118 name: methanophenazine alt_id: CHEBI:29628 alt_id: CHEBI:14589 alt_id: CHEBI:11460 synonym: "2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine" RELATED [KEGG COMPOUND:] synonym: "Methanophenazine" EXACT [KEGG COMPOUND:] synonym: "methanophenazine" EXACT [IntEnz:] synonym: "2-(2,3-dihydropentaprenyloxy)phenazine" RELATED [IntEnz:] synonym: "C37H50N2O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(CCOC1=CC2=NC3=C(C=CC=C3)N=C2C=C1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11903 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:29768 name: hydroxyazanyl synonym: "HONH(.)" RELATED [IUPAC:] synonym: "hydridohydroxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H][N]O[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2NO/c1-2/h1-2H" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29769 name: hydroxyazanyl group synonym: "-NH(OH)" RELATED [IUPAC:] synonym: "hydroxyamino" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyazanyl" RELATED [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29773 name: aminooxidanide synonym: "[H2NO](-)" RELATED [IUPAC:] synonym: "aminooxidanide" EXACT IUPAC_NAME [IUPAC:] synonym: "azanolate" EXACT IUPAC_NAME [IUPAC:] synonym: "dihydridooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "H2NO" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2NO/c1-2/h1H2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29786 name: nitrosooxy group synonym: "-ONO" RELATED [IUPAC:] synonym: "nitrosooxy" EXACT IUPAC_NAME [IUPAC:] synonym: "NO2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29793 name: hydridodioxygen(1+) synonym: "HO2(+)" RELATED [IUPAC:] synonym: "HOO(+)" RELATED [ChEBI:] synonym: "[HO2](+)" RELATED [ChEBI:] synonym: "dioxidanylium" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidenium" RELATED [IUPAC:] synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HO2" RELATED FORMULA [ChEBI:] synonym: "[H][O+]=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/O2/c1-2/p+1" RELATED InChI [ChEBI:] xref: Gmelin:508 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29809 name: cyanato group synonym: "-OCN" RELATED [IUPAC:] synonym: "cyanato" EXACT IUPAC_NAME [IUPAC:] synonym: "CNO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29815 name: carbonimidoyl group synonym: ">C=NH" RELATED [IUPAC:] synonym: "carbonimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CHN" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29828 name: sulfonothioyl group synonym: ">S(=O)(=S)" RELATED [IUPAC:] synonym: "oxosulfanylidene-lambda(6)-sulfanediyl" RELATED [ChEBI:] synonym: "sulfonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29829 name: sulfinimidoyl group synonym: ">S(=NH)" RELATED [IUPAC:] synonym: "imino-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "sulfinimidoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HNS" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29834 name: trisulfanediyl group synonym: "-SSS-" RELATED [IUPAC:] synonym: "trisulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29835 name: sulfonodithioyl group synonym: ">S(=S)2" RELATED [IUPAC:] synonym: "bis(sulfanylidene)-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "dithiosulfonyl" RELATED [IUPAC:] synonym: "sulfonodithioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29836 name: tetrasulfanediyl group synonym: "-SSSS-" RELATED [IUPAC:] synonym: "tetrasulfanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "S4" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29837 name: sulfonylbis(oxy) group synonym: "-O-S(O)2-O-" RELATED [IUPAC:] synonym: "sulfonylbis(oxy)" EXACT IUPAC_NAME [IUPAC:] synonym: "O4S" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29848 name: arsonoyl group synonym: ">AsH(O)" RELATED [IUPAC:] synonym: "arsonoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29849 name: arsonoylidene group synonym: "=AsH(O)" RELATED [IUPAC:] synonym: "arsonoylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "HAsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29857 name: benzylidene group synonym: "=CHPh" RELATED [IUPAC:] synonym: "benzylidene" RELATED [IUPAC:] synonym: "phenylmethylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "C7H6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29923 name: selenono group synonym: "-Se(O)2(OH)" RELATED [IUPAC:] synonym: "hydroxydioxo-lambda(6)-selanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "hydroxyselenonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "selenono" EXACT IUPAC_NAME [IUPAC:] synonym: "HO3Se" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:29939 name: hydridophosphorus(.) (triplet) synonym: "(PH)(2.)" RELATED [ChEBI:] synonym: "PH(2.)" RELATED [IUPAC:] synonym: "hydridophosphorus(.) (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphinidene" RELATED [NIST Chemistry WebBook:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HP/h1H" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:13967-14-1 "CAS Registry Number" xref: Gmelin:279 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:29941 name: hydridophosphate(1-) synonym: "PH(-)" RELATED [IUPAC:] synonym: "Phosphinidene anion" RELATED [NIST Chemistry WebBook:] synonym: "[PH](-)" RELATED [ChEBI:] synonym: "hydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "phosphanidediyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HP" RELATED FORMULA [ChEBI:] synonym: "[P-][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/HP/h1H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:280 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:15446 name: (1,4-alpha-D-galacturonosyl)n alt_id: CHEBI:137 alt_id: CHEBI:10805 synonym: "(1,4-alpha-D-galacturonosyl)n" EXACT [IUBMB:] synonym: "(1,4-alpha-D-Galacturonosyl)n" EXACT [KEGG COMPOUND:] synonym: "(1,4-alpha-D-Galacturonosyl)n+1" RELATED [KEGG COMPOUND:] synonym: "(1,4-alpha-D-galacturonosyl)n" EXACT [IntEnz:] synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:] xref: KEGG COMPOUND:C03909 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15548 name: (13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid alt_id: CHEBI:145 alt_id: CHEBI:10823 synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate" RELATED [KEGG COMPOUND:] synonym: "(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid" EXACT [IntEnz:] synonym: "C20H32O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1/f/h24H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04654 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15576 name: (24R)-24-methylcycloart-25-en-3beta-ol alt_id: CHEBI:176 alt_id: CHEBI:10852 synonym: "(24R)-24-methylcycloart-25-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "(24R)-24-methylcycloarta-8,25-dien-3beta-ol" RELATED [IntEnz:] synonym: "C31H50O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11513 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15577 name: (24R,24(1)R)-fucosterol 24,24(1)-epoxide alt_id: CHEBI:177 alt_id: CHEBI:10853 synonym: "(24R,24(1)R)-24,24(1)-epoxystigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "(24R,24'R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,28R)-Fucosterol epoxide" RELATED [KEGG COMPOUND:] synonym: "(24R,24'R)-fucosterol epoxide" RELATED [IntEnz:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]5(O[C@@H]5C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03910 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15615 name: (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid alt_id: CHEBI:219 alt_id: CHEBI:10893 synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate" RELATED [KEGG COMPOUND:] synonym: "(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid" EXACT [IntEnz:] synonym: "C17H30O7" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04529 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15657 name: (9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid alt_id: CHEBI:10943 alt_id: CHEBI:266 synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT [IntEnz:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate" RELATED [KEGG COMPOUND:] synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid" RELATED [KEGG COMPOUND:] synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07338 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15661 name: (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid alt_id: CHEBI:275 alt_id: CHEBI:10947 synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-2-(Methoxycarbonylmethyl)butenedioate" RELATED [KEGG COMPOUND:] synonym: "(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid" EXACT [IntEnz:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C\\C(=C/C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11515 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15662 name: (2E)-2,6-dimethylocta-2,7-diene-1,6-diol alt_id: CHEBI:10950 alt_id: CHEBI:276 synonym: "(2E)-2,6-dimethylocta-2,7-diene-1,6-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-3,7-dimethylocta-1,6-dien-3,8-diol" RELATED [IntEnz:] synonym: "(E)-3,7-Dimethylocta-1,6-diene-3,8-diol" RELATED [KEGG COMPOUND:] synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "C\\C(CO)=C/CCC(C)(O)C=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04433 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15663 name: (2E)-3-(methoxycarbonyl)pent-2-enedioic acid alt_id: CHEBI:10951 alt_id: CHEBI:277 synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT [IntEnz:] synonym: "(E)-3-(Methoxycarbonyl)pent-2-enedioate" RELATED [KEGG COMPOUND:] synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC(=O)C(\\CC(O)=O)=C\\C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11514 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18146 name: (R)-canadine alt_id: CHEBI:10998 alt_id: CHEBI:337 synonym: "(13aR)-9,10-dimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-canadine" EXACT [IntEnz:] synonym: "(R)-Canadine" EXACT [KEGG COMPOUND:] synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CC3=C(CN1CCC4=CC5=C(OCO5)C=C24)C(OC)=C(OC)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11818 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:17844 name: 2-amino-3-oxobutanoic acid alt_id: CHEBI:998 alt_id: CHEBI:11507 synonym: "2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Amino-3-oxobutanoate" RELATED [KEGG COMPOUND:] synonym: "2-Amino-acetoacetate" RELATED [KEGG COMPOUND:] synonym: "2-amino-3-oxobutanoate" RELATED [IntEnz:] synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)C(N)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C03214 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:16138 name: 2-deoxy-D-gluconic acid alt_id: CHEBI:11564 alt_id: CHEBI:1077 synonym: "2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxy-D-gluconic acid" EXACT [IntEnz:] synonym: "2-Deoxy-D-gluconate" RELATED [KEGG COMPOUND:] synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,6+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02782 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18168 name: 2-oxophytanic acid alt_id: CHEBI:1258 alt_id: CHEBI:11642 synonym: "3,7,11,15-tetramethyl-2-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2-Oxophytanate" RELATED [KEGG COMPOUND:] synonym: "2-oxophytanic acid" EXACT [IntEnz:] synonym: "C20H38O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02117 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:29107 name: 24-methylidenelophenol alt_id: CHEBI:1305 alt_id: CHEBI:11664 synonym: "4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "24-Methylene lophenol" RELATED [KEGG COMPOUND:] synonym: "4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol" RELATED [KEGG COMPOUND:] synonym: "24-methylenelophenol" RELATED [IntEnz:] synonym: "C29H48O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3655840 "Beilstein Registry Number" xref: KEGG COMPOUND:C11522 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:29216 name: 3-hydroxy-2-methylquinolin-4(1H)-one alt_id: CHEBI:11802 alt_id: CHEBI:1515 synonym: "3-Hydroxy-2-methyl-1H-quinolin-4-one" RELATED [KEGG COMPOUND:] synonym: "3-hydroxy-2-methylquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxy-2-methyl-1H-quinolin-4-one" RELATED [IntEnz:] synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC1=C(O)C(=O)C2=CC=CC=C2N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11504 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:17685 name: 3-hydroxyquinine alt_id: CHEBI:11838 alt_id: CHEBI:1555 synonym: "(9R)-6'-methoxycinchonan-3,9-diol" EXACT IUPAC_NAME [IUPAC:] synonym: "3-hydroxyquinine" EXACT [IntEnz:] synonym: "3-Hydroxyquinine" EXACT [KEGG COMPOUND:] synonym: "C20H24N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C3=CC=NC4=CC=C(OC)C=C34" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C07344 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:16286 name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde alt_id: CHEBI:11907 alt_id: CHEBI:1718 synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [IntEnz:] synonym: "3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [KEGG COMPOUND:] synonym: "C29H48O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C=O)C3CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11509 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:17813 name: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol alt_id: CHEBI:11920 alt_id: CHEBI:1743 synonym: "4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT [IntEnz:] synonym: "4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "C29H46O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC3)[C@H](C)CC\\C=C(\\C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11455 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:17467 name: 4-(dimethylamino)phenylazoxybenzene alt_id: CHEBI:11941 alt_id: CHEBI:1772 synonym: "1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline" RELATED [ChEBI:] synonym: "4-(dimethylamino)phenylazoxybenzene" EXACT [IntEnz:] synonym: "4-(Dimethylamino)phenylazoxybenzene" EXACT [KEGG COMPOUND:] synonym: "C14H15N3O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN(C)C1=CC=C(C=C1)\\N=[N+](/[O-])C2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04291 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18115 name: 4-hydroxymandelonitrile alt_id: CHEBI:1870 alt_id: CHEBI:12009 synonym: "hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:] synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC(C#N)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C00650 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15641 name: 5-methyltetrahydrofolic acid alt_id: CHEBI:2097 alt_id: CHEBI:12146 synonym: "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" RELATED [ChEBI:] synonym: "N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate" RELATED [ChEBI:] synonym: "5-Methyltetrahydrofolate" RELATED [KEGG COMPOUND:] synonym: "5-methyltetrahydrofolic acid" EXACT [IntEnz:] synonym: "C20H25N7O6" RELATED FORMULA [KEGG COMPOUND:] synonym: "CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(N)=N3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:134-35-0 "CAS Registry Number" xref: KEGG COMPOUND:C00440 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:16017 name: benzyl thiocyanate alt_id: CHEBI:13890 alt_id: CHEBI:3055 synonym: "benzyl thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "benzyl thiocyanate" EXACT [IntEnz:] synonym: "Benzyl thiocyanate" EXACT [KEGG COMPOUND:] synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#CSCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:3012-37-1 "CAS Registry Number" xref: KEGG COMPOUND:C02660 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15695 name: D-4-hydroxyphenylglycine alt_id: CHEBI:4084 alt_id: CHEBI:12887 synonym: "(2R)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-alpha-Amino-4-hydroxybenzeneacetic acid" RELATED [ChemIDplus:] synonym: "D-N-(4-Hydroxyphenyl)glycine" RELATED [ChemIDplus:] synonym: "D-4-Hydroxyphenylglycine" EXACT [KEGG COMPOUND:] synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N[C@@H](C(O)=O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:22818-40-2 "CAS Registry Number" xref: KEGG COMPOUND:22818-40-2 "CAS Registry Number" xref: KEGG COMPOUND:C03493 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18018 name: D-galactosyl-1,4-beta-D-glucosyl group alt_id: CHEBI:4145 alt_id: CHEBI:12940 synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranosyl" RELATED [IUPAC:] synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Galactosyl-1,4-beta-D-glucosyl-R" RELATED [KEGG COMPOUND:] synonym: "D-galactosyl-(1->4)-beta-D-glucosyl-R" RELATED [IntEnz:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] xref: KEGG COMPOUND:C04247 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18229 name: deacetoxycephalosporin C alt_id: CHEBI:4334 alt_id: CHEBI:14097 synonym: "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "De(acetyloxy)cephalosporin C" RELATED [ChemIDplus:] synonym: "Desacetoxycephalosphorin C" RELATED [ChemIDplus:] synonym: "DAOC" RELATED [KEGG COMPOUND:] synonym: "Deacetoxycephalosporin C" EXACT [KEGG COMPOUND:] synonym: "deacetoxycephalosporin C" EXACT [IntEnz:] synonym: "C14H19N3O6S" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26924-74-3 "CAS Registry Number" xref: KEGG COMPOUND:C06565 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18249 name: ergosta-5,7,22,24(24(1))-tetraen-3beta-ol alt_id: CHEBI:14213 alt_id: CHEBI:4824 synonym: "(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" EXACT [IntEnz:] synonym: "Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" EXACT [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "Ergosta-5,7,22,24(28)-tetraen-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "C28H42O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@]1(CC[C@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@]3([H])CC[C@]12C)[C@@H](C)\\C=C\\C(=C)C(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22-,24-,25+,26+,27-,28+/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C05440 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15358 name: histone alt_id: CHEBI:14402 alt_id: CHEBI:5734 synonym: "histone" EXACT [IntEnz:] synonym: "Histone" EXACT [KEGG COMPOUND:] synonym: "C499H843N163O136S" RELATED FORMULA [ChemIDplus:] xref: KEGG COMPOUND:37244-51-2 "CAS Registry Number" xref: KEGG COMPOUND:C01429 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:16829 name: polyneuridine aldehyde alt_id: CHEBI:8311 alt_id: CHEBI:14858 synonym: "methyl 16-formylsarpagan-17-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "Polyneuridine aldehyde" EXACT [KEGG COMPOUND:] synonym: "polyneuridine aldehyde" EXACT [IntEnz:] synonym: "C21H22N2O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]12C[C@H]3C(\\CN1[C@@H](CC4=C2NC5=C4C=CC=C5)[C@]3(C=O)C(=O)OC)=C/C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11632 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18002 name: secologanin alt_id: CHEBI:15070 alt_id: CHEBI:45549 alt_id: CHEBI:9076 synonym: "3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester" RELATED [ChemIDplus:] synonym: "methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate" RELATED [IUBMB:] synonym: "secologanin" EXACT [IntEnz:] synonym: "(-)-Secologanin" RELATED [KEGG COMPOUND:] synonym: "Secologanin" EXACT [KEGG COMPOUND:] synonym: "C17H24O10" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@]1(CC=O)C(=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]1([H])C=C)C(=O)OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:19351-63-4 "CAS Registry Number" xref: KEGG COMPOUND:C01852 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:18215 name: syringetin alt_id: CHEBI:9378 alt_id: CHEBI:15144 synonym: "3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "3',5'-O-Dimethylmyricetin" RELATED [KEGG COMPOUND:] synonym: "3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone" RELATED [KEGG COMPOUND:] synonym: "Syringetin" EXACT [KEGG COMPOUND:] synonym: "syringetin" EXACT [IntEnz:] synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC(=CC(OC)=C1O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C11620 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:17410 name: pteridine-2,4,6,7-tetrol alt_id: CHEBI:9490 alt_id: CHEBI:15225 synonym: "pteridine-2,4,6,7-tetrol" EXACT IUPAC_NAME [IUPAC:] synonym: "Tetrahydroxypteridine" RELATED [KEGG COMPOUND:] synonym: "tetrahydroxypteridine" RELATED [IntEnz:] synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "OC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)" RELATED InChI [ChEBI:] xref: Beilstein:2817-14-3 "CAS Registry Number" xref: KEGG COMPOUND:C03178 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:16558 name: triacetic acid alt_id: CHEBI:15253 alt_id: CHEBI:9659 synonym: "3,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "triacetic acid" EXACT [IntEnz:] synonym: "Triacetate" RELATED [KEGG COMPOUND:] synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(=O)CC(=O)CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:2140-49-0 "CAS Registry Number" xref: KEGG COMPOUND:C01757 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15417 name: ent-kaur-16-en-19-oic acid alt_id: CHEBI:12815 alt_id: CHEBI:10787 synonym: "ent-kaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaur-16-en-19-oic acid" EXACT [IntEnz:] synonym: "C20H30O2" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])CCC3(CC1=C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15419 name: ent-7alpha-hydroxykaur-16-en-19-oic acid alt_id: CHEBI:10838 alt_id: CHEBI:12812 synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-7alpha-hydroxykaur-16-en-19-oic acid" EXACT [IntEnz:] synonym: "C20H30O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C[C@H](O)C3(CC1=C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15416 name: ent-kaur-16-en-19-ol alt_id: CHEBI:12816 alt_id: CHEBI:10839 synonym: "ent-kaur-16-en-19-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "ent-kaur-16-en-19-ol" EXACT [IntEnz:] synonym: "C20H32O" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(CO)[C@@]4([H])CCC3(CC1=C)C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15418 name: ent-kaur-16-en-19-al alt_id: CHEBI:10874 alt_id: CHEBI:12814 synonym: "ent-kaur-16-en-19-al" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H30O" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CCC34CC(=C)[C@]([H])(CC[C@@]23[H])C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20?/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:15717 name: 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol alt_id: CHEBI:1950 alt_id: CHEBI:12052 synonym: "4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" RELATED [KEGG COMPOUND:] synonym: "4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" RELATED [IntEnz:] synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C04814 "KEGG COMPOUND" is_a: CHEBI:27189 is_a: CHEBI:27189 [Term] id: CHEBI:30064 name: dioxidanedicarbonitrile synonym: "NCOOCN" RELATED [IUPAC:] synonym: "bis[(cyanido--C)oxygen](O--O)" EXACT IUPAC_NAME [IUPAC:] synonym: "dioxidanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "C2N2O2" RELATED FORMULA [ChEBI:] synonym: "N#COOC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2N2O2/c3-1-5-6-2-4" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30085 name: ethynyl synonym: "C2H(.)" RELATED [IUPAC:] synonym: "HCC(.)" RELATED [IUPAC:] synonym: "ethynyl" EXACT IUPAC_NAME [IUPAC:] synonym: "ethynyl radical" RELATED [NIST Chemistry WebBook:] synonym: "hydridodicarbon(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H" RELATED FORMULA [ChEBI:] synonym: "[C]#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H/c1-2/h1H" RELATED InChI [ChEBI:] xref: Beilstein:1814004 "Beilstein Registry Number" xref: NIST Chemistry WebBook:2122-48-7 "CAS Registry Number" xref: Gmelin:48916 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30125 name: tetrafluoridochlorate(1-) synonym: "ClF4(-)" RELATED [IUPAC:] synonym: "[ClF4](-)" RELATED [ChEBI:] synonym: "tetrafluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "F[Cl-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF4/c2-1(3,4)5/q-1" RELATED InChI [ChEBI:] xref: Gmelin:259998 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30126 name: tetrafluoridochlorine(1+) synonym: "ClF4(+)" RELATED [IUPAC:] synonym: "[ClF4](+)" RELATED [ChEBI:] synonym: "tetrafluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "ClF4" RELATED FORMULA [ChEBI:] synonym: "F[Cl+](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/ClF4/c2-1(3,4)5/q+1" RELATED InChI [ChEBI:] xref: Gmelin:100893 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30127 name: fluoridooxidochlorine synonym: "FClO" RELATED [IUPAC:] synonym: "[ClFO]" RELATED [IUPAC:] synonym: "[ClOF]" RELATED [ChEBI:] synonym: "chlorine fluoride oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "chlorine oxygen fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridooxidochlorine" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoro-lambda(3)-chloranone" EXACT IUPAC_NAME [IUPAC:] synonym: "ClFO" RELATED FORMULA [ChEBI:] xref: NIST Chemistry WebBook:34240-86-3 "CAS Registry Number" xref: Gmelin:362249 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30160 name: oxidoborate(1-) synonym: "BO(-)" RELATED [IUPAC:] synonym: "Boron oxide anion" RELATED [NIST Chemistry WebBook:] synonym: "[BO](-)" RELATED [ChEBI:] synonym: "oxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "BO" RELATED FORMULA [ChEBI:] synonym: "[B][O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/BO/c1-2/q-1" RELATED InChI [ChEBI:] xref: Gmelin:396 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30178 name: sodium perborate synonym: "Na2[B2(O2)2(OH)4]" RELATED [ChEBI:] synonym: "Sodium perborate" EXACT [ChemIDplus:] synonym: "disodium tetrahydroxidodi-mu-peroxido-diborate" EXACT IUPAC_NAME [IUPAC:] synonym: "B2H4Na2O8" RELATED FORMULA [ChEBI:] synonym: "[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" RELATED InChI [ChEBI:] xref: Gmelin:121732 "Gmelin Registry Number" xref: ChemIDplus:15120-21-5 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30200 name: kaempferol 3-O-glucoside synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" RELATED [ChemIDplus:] synonym: "3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-" RELATED [ChemIDplus:] synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" RELATED [ChEBI:] synonym: "Astragalin" RELATED [ChemIDplus:] synonym: "C21H20O11" RELATED FORMULA [ChemIDplus:] synonym: "OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:480-10-4 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30201 name: hexafluoridophosphate(1-) synonym: "PF6(-)" RELATED [IUPAC:] synonym: "[PF6](-)" RELATED [IUPAC:] synonym: "hexafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoro-lambda(5)-phosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "F6P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F6P/c1-7(2,3,4,5)6/q-1" RELATED InChI [ChEBI:] xref: Gmelin:2704 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30203 name: tetrafluoridophosphate(1-) synonym: "PF4-" RELATED [NIST Chemistry WebBook:] synonym: "PF4(-)" RELATED [IUPAC:] synonym: "[PF4](-)" RELATED [ChEBI:] synonym: "tetrafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluorophosphanuide" EXACT IUPAC_NAME [IUPAC:] synonym: "F4P" RELATED FORMULA [ChEBI:] synonym: "F[P-](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/F4P/c1-5(2,3)4/q-1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:25443-47-4 "CAS Registry Number" xref: Gmelin:323688 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30227 name: azanediidyl group synonym: "-N(2-)" RELATED [IUPAC:] synonym: "azanediidyl" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30228 name: azanetriyl group synonym: "-N<" RELATED [IUPAC:] synonym: "azanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "nitrilo" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30229 name: azanylylidene group synonym: "-N=" RELATED [IUPAC:] synonym: "azanylylidene" RELATED [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30230 name: azanylidyne group synonym: "#N" RELATED [IUPAC:] synonym: "azanylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "N" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30234 name: fluoridohydrogen(1+) synonym: "HF(+)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoraniumyl" EXACT IUPAC_NAME [IUPAC:] synonym: "fluoridohydrogen(1+)" EXACT IUPAC_NAME [IUPAC:] synonym: "HF" RELATED FORMULA [ChEBI:] synonym: "[F+][H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/FH/h1H/q+1" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:12381-92-9 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30256 name: thiocarbonyl group synonym: ">C=S" RELATED [IUPAC:] synonym: "carbonothioyl" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocarbonyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30257 name: carbonothioylidene group synonym: "=C=S" RELATED [ChEBI:] synonym: "carbonothioylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "CS" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30258 name: trisulfidocarbonate(2-) synonym: "CS3(2-)" RELATED [IUPAC:] synonym: "[CS3](2-)" RELATED [ChEBI:] synonym: "trisulfidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "CS3" RELATED FORMULA [ChEBI:] synonym: "[S-]C([S-])=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2/fCS3/q-2" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30263 name: terbutylazine synonym: "N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:] synonym: "Terbuthylazine" RELATED [NIST Chemistry WebBook:] synonym: "Terbutylazine" EXACT [ChemIDplus:] synonym: "Terbutylethylazine" RELATED [ChemIDplus:] synonym: "C9H16ClN5" RELATED FORMULA [ChEBI:] synonym: "CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" RELATED InChI [ChEBI:] xref: Beilstein:3951137 "Beilstein Registry Number" xref: ChemIDplus:5915-41-3 "CAS Registry Number" xref: NIST Chemistry WebBook:5915-41-3 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30274 name: arsoryl group synonym: ">As(O)-" RELATED [IUPAC:] synonym: "arsenyl" EXACT IUPAC_NAME [IUPAC:] synonym: "arsinylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "arsoryl" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanetriyl" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30275 name: arsorylidene group synonym: "=As(O)-" RELATED [IUPAC:] synonym: "arsorylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanylylidene" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30276 name: arsorylidyne group synonym: "#As(O)" RELATED [IUPAC:] synonym: "arsorylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo-lambda(5)-arsanylidyne" EXACT IUPAC_NAME [IUPAC:] synonym: "AsO" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30319 name: dihydrolipoyl group synonym: "(6R)-6,8-dimercaptooctanoyl" RELATED [IUPAC:] synonym: "(6R)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(R)-6,8-disulfanyloctanoyl" RELATED [IUBMB:] synonym: "dihydrolipoyl group" EXACT [IUBMB:] synonym: "C8H15OS2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30336 name: phosphoryl trichloride synonym: "Phosphoryl chloride" RELATED [NIST Chemistry WebBook:] synonym: "[PCl3O]" RELATED [IUPAC:] synonym: "phosphorus trichloride oxide" RELATED [IUPAC:] synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3OP" RELATED FORMULA [ChEBI:] synonym: "ClP(Cl)(Cl)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cl3OP/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:10025-87-3 "CAS Registry Number" xref: Gmelin:2272 "Gmelin Registry Number" xref: MolBase:472 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30345 name: tetrakis(pyridine)copper(2+) synonym: "[Cu(py)4](2+)" RELATED [IUPAC:] synonym: "[CuPy4](2+)" RELATED [MolBase:] synonym: "tetrakis(pyridine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrakis(pyridine)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20CuN4" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Cu++]([N]2=CC=CC=C2)([N]3=CC=CC=C3)[N]4=CC=CC=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" RELATED InChI [ChEBI:] xref: MolBase:241 "MolBase" xref: Gmelin:249068 "Gmelin Registry Number" xref: Gmelin:346353 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30346 name: bis(ethane-1,2-diamine)copper(2+) synonym: "[Cu(en)2](2+)" RELATED [IUPAC:] synonym: "[CuEn2](2+)" RELATED [MolBase:] synonym: "bis(ethane-1,2-diamine)copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "bis(ethane-1,2-diamine)copper(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H16CuN4" RELATED FORMULA [ChEBI:] synonym: "[Cu++].NCCN.NCCN" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2" RELATED InChI [ChEBI:] xref: MolBase:914 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30392 name: nickel tetrafluoride synonym: "NiF4" RELATED [IUPAC:] synonym: "[NiF4]" RELATED [MolBase:] synonym: "nickel tetrafluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(4+) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "nickel(IV) fluoride" EXACT IUPAC_NAME [IUPAC:] synonym: "F4Ni" RELATED FORMULA [ChEBI:] synonym: "F[Ni](F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Ni/h4*1H;/q;;;;+4/p-4" RELATED InChI [ChEBI:] xref: Gmelin:1565370 "Gmelin Registry Number" xref: MolBase:168 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30394 name: hexakis(pyridine)nickel(2+) synonym: "[Ni(py)6](2+)" RELATED [IUPAC:] synonym: "hexakis(pyridine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H30N6Ni" RELATED FORMULA [ChEBI:] synonym: "C1=CC=[N](C=C1)[Ni++]([N]2=CC=CC=C2)([N]3=CC=CC=C3)([N]4=CC=CC=C4)([N]5=CC=CC=C5)[N]6=CC=CC=C6" RELATED SMILES [ChEBI:] synonym: "InChI=1/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" RELATED InChI [ChEBI:] xref: Gmelin:361283 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:47083 name: 2-chlorophenol alt_id: CHEBI:47081 alt_id: CHEBI:30398 synonym: "2-chlorophenol" EXACT IUPAC_NAME [IUPAC:] synonym: "o-chlorophenol" RELATED [ChEBI:] synonym: "C6H5ClO" RELATED FORMULA [ChEBI:] synonym: "OC1=CC=CC=C1Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" RELATED InChI [ChEBI:] xref: Beilstein:1905114 "Beilstein Registry Number" xref: Gmelin:2999 "Gmelin Registry Number" xref: ChemIDplus:95-57-8 "CAS Registry Number" xref: NIST Chemistry WebBook:95-57-8 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30450 name: hexahydroxidostannide(2-) synonym: "[Sn(OH)6](2-)" RELATED [MolBase:] synonym: "hexahydroxidostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydroxidostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "H6O6Sn" RELATED FORMULA [ChEBI:] synonym: "O[Sn--](O)(O)(O)(O)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6/f6HO.Sn/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:184830 "Gmelin Registry Number" xref: MolBase:892 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30451 name: hexachloridostannide(2-) synonym: "[SnCl6](2-)" RELATED [MolBase:] synonym: "hexachloridostannide(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridostannide(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6/f6Cl.Sn/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:26790 "Gmelin Registry Number" xref: MolBase:836 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30472 name: triphenylstannate(1-) synonym: "SnPh3(-)" RELATED [IUPAC:] synonym: "[SnPh3](-)" RELATED [MolBase:] synonym: "triphenylstannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H15Sn" RELATED FORMULA [ChEBI:] synonym: "C1=CC=C(C=C1)[Sn-](C2=CC=CC=C2)C3=CC=CC=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1" RELATED InChI [ChEBI:] xref: Gmelin:307974 "Gmelin Registry Number" xref: MolBase:805 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30474 name: trichloridostannate(1-) synonym: "SnCl3(-)" RELATED [IUPAC:] synonym: "[SnCl3](-)" RELATED [ChEBI:] synonym: "trichloridostannate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridostannate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Sn" RELATED FORMULA [ChEBI:] synonym: "Cl[Sn-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Sn/h3*1H;/q;;;+2/p-3/f3Cl.Sn/h3*1h;/q3*-1;m" RELATED InChI [ChEBI:] xref: Gmelin:200474 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30480 name: difluoridohydrogenate(1-) synonym: "mu-hydridodifluorate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "FHF-" RELATED [NIST Chemistry WebBook:] synonym: "FHF(-)" RELATED [IUPAC:] synonym: "Fluoride (HF2(1-))" RELATED [ChemIDplus:] synonym: "[HF2](-)" RELATED [MolBase:] synonym: "difluoridohydrogenate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "fluorofluoranuide" RELATED [ChEBI:] synonym: "F2H" RELATED FORMULA [ChEBI:] xref: Gmelin:1013 "Gmelin Registry Number" xref: ChemIDplus:18130-74-0 "CAS Registry Number" xref: NIST Chemistry WebBook:18130-74-0 "CAS Registry Number" xref: MolBase:855 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30481 name: trihydridotellurium(.) synonym: "lambda(4)-tellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te(.)" RELATED [IUPAC:] synonym: "[TeH3](.)" RELATED [ChEBI:] synonym: "trihydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "H3Te" RELATED FORMULA [ChEBI:] synonym: "[H][Te]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H3Te/h1H3" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30490 name: tetrahydridooxygen(2+) synonym: "H4O(2+)" RELATED [IUPAC:] synonym: "[OH4](2+)" RELATED [ChEBI:] synonym: "oxidanediium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrahydridooxygen(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "H4O" RELATED FORMULA [ChEBI:] synonym: "[H][O++]([H])([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H4O/h1H4/q+2" RELATED InChI [ChEBI:] xref: Gmelin:146 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30507 name: trifluoridonitridosulfur synonym: "F3S#N" RELATED [ChEBI:] synonym: "N#SF3" RELATED [ChEBI:] synonym: "Thiazyl trifluoride" RELATED [NIST Chemistry WebBook:] synonym: "[SF3N]" RELATED [MolBase:] synonym: "trifluoridonitridosulfur" EXACT IUPAC_NAME [IUPAC:] synonym: "trifluoro(nitrilo)-lambda(6)-sulfane" EXACT IUPAC_NAME [IUPAC:] synonym: "F3NS" RELATED FORMULA [ChEBI:] synonym: "FS(F)(F)#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/F3NS/c1-5(2,3)4" RELATED InChI [ChEBI:] xref: NIST Chemistry WebBook:15930-75-3 "CAS Registry Number" xref: Gmelin:49458 "Gmelin Registry Number" xref: MolBase:944 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30525 name: lithium nitride synonym: "Li3N" RELATED [IUPAC:] synonym: "[NLi3]" RELATED [MolBase:] synonym: "lithium nitride" EXACT IUPAC_NAME [IUPAC:] synonym: "trilithium nitride" RELATED [ChemIDplus:] synonym: "Li3N" RELATED FORMULA [ChEBI:] synonym: "[Li]N([Li])[Li]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3Li.N" RELATED InChI [ChEBI:] xref: Gmelin:1156 "Gmelin Registry Number" xref: ChemIDplus:26134-62-3 "CAS Registry Number" xref: NIST Chemistry WebBook:26134-62-3 "CAS Registry Number" xref: MolBase:963 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30529 name: nitritocobalamin synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide" EXACT IUPAC_NAME [IUPAC:] synonym: "Vitamin B12c" RELATED [ChemIDplus:] synonym: "nitritocobalamin" EXACT [CBN:] synonym: "vitamin B-12c" RELATED [CBN:] synonym: "C62H88CoN14O16P" RELATED FORMULA [ChEBI:] xref: ChemIDplus:20623-13-6 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30600 name: ditellanide synonym: "HTeTe(-)" RELATED [IUPAC:] synonym: "[HTe2](-)" RELATED [ChEBI:] synonym: "ditellanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] synonym: "[TeH][Te-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2Te2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30601 name: ditellanyl group synonym: "-TeTeH" RELATED [IUPAC:] synonym: "ditellanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HTe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30602 name: diselanyl group synonym: "-SeSeH" RELATED [IUPAC:] synonym: "diselanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HSe2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30606 name: trisulfanyl group synonym: "-SSSH" RELATED [IUPAC:] synonym: "trisulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30607 name: tetrasulfanyl group synonym: "-SSSSH" RELATED [IUPAC:] synonym: "tetrasulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS4" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30608 name: pentasulfanyl group synonym: "-SSSSSH" RELATED [IUPAC:] synonym: "pentasulfanyl" EXACT IUPAC_NAME [IUPAC:] synonym: "HS5" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30609 name: trisulfanide synonym: "HSSS(-)" RELATED [IUPAC:] synonym: "[HS3](-)" RELATED [ChEBI:] synonym: "trisulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS3" RELATED FORMULA [ChEBI:] synonym: "SS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-1" RELATED InChI [ChEBI:] xref: Gmelin:558248 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30610 name: tetrasulfanide synonym: "HSSSS(-)" RELATED [IUPAC:] synonym: "[HS4](-)" RELATED [ChEBI:] synonym: "tetrasulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS4" RELATED FORMULA [ChEBI:] synonym: "SSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] xref: Gmelin:558420 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30611 name: pentasulfanide synonym: "HSSSSS(-)" RELATED [IUPAC:] synonym: "[HS5](-)" RELATED [ChEBI:] synonym: "pentasulfanide" EXACT IUPAC_NAME [IUPAC:] synonym: "HS5" RELATED FORMULA [ChEBI:] synonym: "SSSS[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-1" RELATED InChI [ChEBI:] xref: Gmelin:558768 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30621 name: diarsenic trioxide synonym: "Arsenic trioxide" RELATED [ChemIDplus:] synonym: "As2O3" RELATED [IUPAC:] synonym: "Diarsenic oxide" RELATED [NIST Chemistry WebBook:] synonym: "arsenic(III) oxide" EXACT IUPAC_NAME [IUPAC:] synonym: "diarsenic trioxide" EXACT IUPAC_NAME [IUPAC:] synonym: "As2O3" RELATED FORMULA [ChEBI:] xref: ChemIDplus:1327-53-3 "CAS Registry Number" xref: NIST Chemistry WebBook:1327-53-3 "CAS Registry Number" xref: Gmelin:35185 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30628 name: 1,2-phenylenebis(dimethylarsane) synonym: "1,2-phenylenebis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "1,2-phenylenebis(dimethylarsine)" RELATED [IUPAC:] synonym: "2-Phenylene-bis-dimethylarsine" RELATED [ChemIDplus:] synonym: "o-phenylenebis(dimethylarsine)" RELATED [IUPAC:] synonym: "benzene-1,2-diylbis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:] synonym: "diars" RELATED [IUPAC:] synonym: "C10H16As2" RELATED FORMULA [ChEBI:] synonym: "C[As](C)c1ccccc1[As](C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:13246-32-7 "CAS Registry Number" xref: Beilstein:2937031 "Beilstein Registry Number" xref: Gmelin:3780 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30636 name: hexachloridomolybdate(3-) synonym: "[MoCl6](3-)" RELATED [MolBase:] synonym: "hexachloridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl6Mo" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] xref: Gmelin:2976 "Gmelin Registry Number" xref: MolBase:551 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30641 name: hexacyanomolybdate(4-) synonym: "[Mo(CN)6](4-)" RELATED [MolBase:] synonym: "hexacyanidomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexacyanidomolybdate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "C6MoN6" RELATED FORMULA [ChEBI:] synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-4" RELATED InChI [ChEBI:] xref: MolBase:321 "MolBase" xref: Gmelin:364683 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:43164 name: L-homoserine lactone residue alt_id: CHEBI:30658 alt_id: CHEBI:43161 synonym: "-Hse>" RELATED [JCBN:] synonym: "-Hsl" RELATED [JCBN:] synonym: "[(3S)-2-oxotetrahydrofuran-3-yl]amino" EXACT IUPAC_NAME [IUPAC:] synonym: "HOMOSERINE LACTONE" RELATED [MSDchem:] synonym: "C4H6NO2" RELATED FORMULA [ChEBI:] xref: MSDchem:HSL "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:30689 name: alpha-mannosyl group synonym: "alpha-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-mannosyl" RELATED [ChEBI:] synonym: "C6H11O5" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30701 name: alpha-muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-alpha-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-muramyl" RELATED [ChEBI:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30702 name: beta-muramyl group synonym: "(2R)-2-(2-amino-2-deoxy-beta-D-glucopyranos-3-O-yl)propanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-muramyl" RELATED [ChEBI:] synonym: "C9H16NO6" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30706 name: octafluoridomolybdate(4-) synonym: "[MoF8](4-)" RELATED [MolBase:] synonym: "octafluoridomolybdate(4-)" EXACT IUPAC_NAME [IUPAC:] synonym: "octafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "F8Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-4](F)(F)(F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8" RELATED InChI [ChEBI:] xref: MolBase:311 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30709 name: hexafluoromolybdate(2-) synonym: "[MoF6](2-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridomolybdate(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoromolybdate(2-)" EXACT [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo--](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+4/p-6/f6F.Mo/h6*1h;/q6*-1;m" RELATED InChI [ChEBI:] xref: MolBase:1513 "MolBase" xref: Gmelin:217720 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30710 name: hexafluoridomolybdate(3-) synonym: "[MoF6](3-)" RELATED [MolBase:] synonym: "hexafluoridomolybdate(3-)" EXACT IUPAC_NAME [IUPAC:] synonym: "hexafluoridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "F6Mo" RELATED FORMULA [ChEBI:] synonym: "F[Mo-3](F)(F)(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+3/p-6" RELATED InChI [ChEBI:] xref: MolBase:1514 "MolBase" xref: Gmelin:325033 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30714 name: tetrafluoridoselenidomolybdenum synonym: "[MoF4Se]" RELATED [MolBase:] synonym: "tetrafluoridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridoselenidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4MoSe" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=[Se]" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mo.Se/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] xref: MolBase:1049 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30715 name: tetrafluoridosulfidomolybdenum synonym: "[MoF4S]" RELATED [MolBase:] synonym: "tetrafluoridosulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridosulfidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4MoS" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=S" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] xref: MolBase:1048 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30716 name: tetrafluoridooxidomolybdenum synonym: "O=MoF4" RELATED [ChEBI:] synonym: "[MoF4O]" RELATED [MolBase:] synonym: "tetrafluoridooxidomolybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4MoO" RELATED FORMULA [ChEBI:] synonym: "F[Mo](F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mo.O/h4*1H;;/q;;;;+4;/p-4" RELATED InChI [ChEBI:] xref: Gmelin:101090 "Gmelin Registry Number" xref: MolBase:522 "MolBase" xref: Gmelin:555842 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30717 name: tetrafluoridooxidoperoxidomolybdate(2-) synonym: "[MoF4O(O2)](2-)" RELATED [MolBase:] synonym: "tetrafluoridooxidoperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrafluoridooxidoperoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "F4MoO3" RELATED FORMULA [ChEBI:] synonym: "F[Mo--]1(F)(F)(F)(=O)OO1" RELATED SMILES [ChEBI:] synonym: "InChI=1/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4" RELATED InChI [ChEBI:] xref: MolBase:1047 "MolBase" xref: Gmelin:325651 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30719 name: citraconate(2-) synonym: "2-Methylmaleate" RELATED [KEGG COMPOUND:] synonym: "2-methylmaleate" RELATED [IntEnz:] synonym: "Citraconate" RELATED [KEGG COMPOUND:] synonym: "C5H4O4" RELATED FORMULA [ChEBI:] synonym: "[H]\\C(C([O-])=O)=C(/C)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C02226 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:30720 name: 2-deoxyribosyl group synonym: "2-deoxypentofuranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "2-deoxyribosyl" RELATED [ChEBI:] synonym: "C5H9O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30735 name: N-(2-ferrocenylethyl)maleimide synonym: "1-[2-(ferrocen-1-yl)ethyl]-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "N-(2-FERROCENYLETHYL)MALEIMIDE" EXACT [MSDchem:] synonym: "C16H15FeNO2" RELATED FORMULA [ChEBI:] synonym: "O=C1C=CC(=O)N1CCC23C4C5C6C2[Fe]3456789%10C%11C7C8C9C%10%11" RELATED SMILES [ChEBI:] synonym: "InChI=1/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;" RELATED InChI [ChEBI:] xref: MSDchem:FEM "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:30736 name: trichloromethyl group synonym: "-CCl3" RELATED [IUPAC:] synonym: "trichloromethyl" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30737 name: trichloromethyl(.) synonym: "CCl3(.)" RELATED [IUPAC:] synonym: "trichloromethyl" RELATED [NIST Chemistry WebBook:] synonym: "trichloromethyl free radical" RELATED [ChemIDplus:] synonym: "trichloromethyl radical" RELATED [NIST Chemistry WebBook:] synonym: "trichloromethyl(.)" EXACT IUPAC_NAME [IUPAC:] synonym: "CCl3" RELATED FORMULA [ChEBI:] synonym: "Cl[C](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/CCl3/c2-1(3)4" RELATED InChI [ChEBI:] xref: Beilstein:1697502 "Beilstein Registry Number" xref: ChemIDplus:3170-80-7 "CAS Registry Number" xref: NIST Chemistry WebBook:3170-80-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30741 name: ethylene glycol bis(2-aminoethyl)tetraacetate synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "egta" RELATED [IUPAC:] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetate" RELATED [ChEBI:] synonym: "C14H20N2O10" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4" RELATED InChI [ChEBI:] xref: Gmelin:356756 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30750 name: glyceroyl group synonym: "2,3-dihydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "glyceroyl" RELATED [ChEBI:] synonym: "C3H5O3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30755 name: guanine group synonym: "2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C5H4N5O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30761 name: 3-aminobenzoate synonym: "3-aminobenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "3-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus:] synonym: "C7H6NO2" RELATED FORMULA [ChEBI:] synonym: "NC1=CC=CC(=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:131189 "Gmelin Registry Number" xref: Beilstein:1867698 "Beilstein Registry Number" xref: ChemIDplus:2906-33-4 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30770 name: half-cystyl group synonym: "3-amino-4-oxo-1-thiabutane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "half-cystyl" RELATED [JCBN:] synonym: "C3H5NOS" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30771 name: heptatrienoyl group synonym: "(2E,4E)-hepta-2,4,6-trienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "heptatrienoyl" RELATED [ChEBI:] synonym: "C7H7O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30779 name: succinate(1-) synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "Butanedioic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "HOOC-CH2-CH2-COO(-)" RELATED [ChEBI:] synonym: "hydrogen succinate" RELATED [ChEBI:] synonym: "C4H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:325292 "Gmelin Registry Number" xref: Beilstein:3904279 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30791 name: tetrachloridobis(pyridine)molybdenum synonym: "[MoCl4(py)2]" RELATED [IUPAC:] synonym: "[MoCl4Py2]" RELATED [MolBase:] synonym: "tetrachloridobis(pyridine)molybdenum" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridobis(pyridine)molybdenum(IV)" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H10Cl4MoN2" RELATED FORMULA [ChEBI:] synonym: "Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]2=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4" RELATED InChI [ChEBI:] xref: Gmelin:1047141 "Gmelin Registry Number" xref: MolBase:571 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30795 name: malonate(1-) synonym: "HOOC-CH2-COO(-)" RELATED [ChEBI:] synonym: "Hmalo" RELATED [IUPAC:] synonym: "Malonic acid, conjugate base" RELATED [NIST Chemistry WebBook:] synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:324637 "Gmelin Registry Number" xref: Beilstein:3904186 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30800 name: phthalate(1-) synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen phthalate" RELATED [ChEBI:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=C(C=CC=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Beilstein:1876115 "Beilstein Registry Number" xref: Gmelin:328025 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30801 name: terephthalate(1-) synonym: "4-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen terephthalate" RELATED [ChEBI:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC=C(C=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:328026 "Gmelin Registry Number" xref: Beilstein:3590108 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30803 name: isophthalate(2-) synonym: "1,3-benzenedicarboxylate" RELATED [ChEBI:] synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:] synonym: "isophthalate" RELATED [IUPAC:] synonym: "C8H4O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)C1=CC=CC(=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:328933 "Gmelin Registry Number" xref: Beilstein:3906186 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30804 name: isophthalate(1-) synonym: "3-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:] synonym: "hydrogen isophthalate" RELATED [IUPAC:] synonym: "C8H5O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC=CC(=C1)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:1947083 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30810 name: trichloridoferrate(1-) synonym: "FeCl3(-)" RELATED [IUPAC:] synonym: "[FeCl3](-)" RELATED [MolBase:] synonym: "trichloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "trichloridoferrate(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl3Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/3ClH.Fe/h3*1H;/q;;;+2/p-3" RELATED InChI [ChEBI:] xref: MolBase:1290 "MolBase" xref: Gmelin:323637 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30811 name: tetrachloridoferrate(1-) synonym: "FeCl4(-)" RELATED [IUPAC:] synonym: "[FeCl4](-)" RELATED [MolBase:] synonym: "tetrachloridoferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tetrachloridoferrate(III)" EXACT IUPAC_NAME [IUPAC:] synonym: "Cl4Fe" RELATED FORMULA [ChEBI:] synonym: "Cl[Fe-](Cl)(Cl)Cl" RELATED SMILES [ChEBI:] synonym: "InChI=1/4ClH.Fe/h4*1H;/q;;;;+3/p-4" RELATED InChI [ChEBI:] xref: MolBase:223 "MolBase" xref: Gmelin:26231 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30821 name: ribothymidine synonym: "5-methyluridine" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H14N2O6" RELATED FORMULA [ChemIDplus:] synonym: "CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1463-10-1 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:45478 name: ricinelaidic acid alt_id: CHEBI:45476 alt_id: CHEBI:30822 synonym: "(9E,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H34O3" RELATED FORMULA [ChEBI:] synonym: "CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1" RELATED InChI [ChEBI:] xref: MSDchem:RCL "MSDchem" xref: Beilstein:1727812 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30825 name: elaidate synonym: "(9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+" RELATED InChI [ChEBI:] xref: Beilstein:1913149 "Beilstein Registry Number" xref: Gmelin:344068 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30827 name: cis-vaccenate synonym: "(11Z)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-" RELATED InChI [ChEBI:] xref: Beilstein:3669086 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30828 name: trans-vaccenate synonym: "(11E)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCC\\C=C\\CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30843 name: oxomalonate(1-) synonym: "carboxy(oxo)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3HO5" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:325478 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30844 name: hydroxymalonate(1-) synonym: "carboxy(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H3O5" RELATED FORMULA [ChEBI:] synonym: "OC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30861 name: methylmalonate(1-) synonym: "2-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H5O4" RELATED FORMULA [ChEBI:] synonym: "CC(C(O)=O)C([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:142213 "Gmelin Registry Number" xref: Beilstein:5499681 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30886 name: D-lupinic acid synonym: "3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H18N6O3" RELATED FORMULA [ChEBI:] synonym: "C\\C(CO)=C/CNC1=C2N=CN(C[C@@H](N)C(O)=O)C2=NC=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:3596363 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30892 name: naphthalene-1,5-disulfonate(2-) synonym: "1,5-naphthalenedisulfonate" RELATED [ChEBI:] synonym: "naphthalene-1,5-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C1=CC=CC2=C1C=CC=C2S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:334495 "Gmelin Registry Number" xref: Beilstein:3625307 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30899 name: naphthalene-2,7-disulfonate(2-) synonym: "2,7-naphthalenedisulfonate" RELATED [ChEBI:] synonym: "naphthalene-2,7-disulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C1=CC2=C(C=C1)C=CC(=C2)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2" RELATED InChI [ChEBI:] xref: Gmelin:334564 "Gmelin Registry Number" xref: Beilstein:3625326 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:42056 name: 2,4-dioxopentanedioic acid alt_id: CHEBI:30925 alt_id: CHEBI:42049 synonym: "2,4-dioxoglutaric acid" RELATED [ChEBI:] synonym: "2,4-dioxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,4-DIOXO-PENTANEDIOIC ACID" RELATED [MSDchem:] synonym: "C5H4O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C(=O)CC(=O)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI:] xref: MSDchem:DHD "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:30941 name: amicetose synonym: "2,3,6-Trideoxy-D-erythro-hexose" RELATED [ChemIDplus:] synonym: "2,3,6-trideoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Amicetose" EXACT [ChemIDplus:] synonym: "C6H12O3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChEBI:27518-97-4 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30943 name: tyvelose synonym: "3,6-dideoxy-D-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-D-mannose" RELATED [ChEBI:] synonym: "Tyv" RELATED [JCBN:] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:5658-12-8 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30944 name: ascarylose synonym: "3,6-dideoxy-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "3,6-dideoxy-L-mannose" RELATED [ChEBI:] synonym: "C6H12O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30950 name: tricarbonylnitrosylferrate(1-) synonym: "[Fe(CO)3(NO)](-)" RELATED [MolBase:] synonym: "tricarbonylnitrosylferrate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "tricarbonylnitrosylferrate(-I)" EXACT IUPAC_NAME [IUPAC:] synonym: "C3FeNO4" RELATED FORMULA [ChEBI:] synonym: "O=N[Fe-](C#[O])(C#[O])C#[O]" RELATED SMILES [ChEBI:] synonym: "InChI=1/3CO.Fe.NO/c3*1-2;;1-2/q;;;;-1" RELATED InChI [ChEBI:] xref: MolBase:921 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30951 name: potassium thiocyanate synonym: "KSCN" RELATED [IUPAC:] synonym: "Rhocya" RELATED [NIST Chemistry WebBook:] synonym: "potassium rhodanate" RELATED [NIST Chemistry WebBook:] synonym: "potassium rhodanide" RELATED [NIST Chemistry WebBook:] synonym: "potassium sulfocyanate" RELATED [NIST Chemistry WebBook:] synonym: "potassium thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "CKNS" RELATED FORMULA [NIST Chemistry WebBook:] synonym: "[K+].[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS.K/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] xref: Gmelin:21362 "Gmelin Registry Number" xref: ChemIDplus:333-20-0 "CAS Registry Number" xref: NIST Chemistry WebBook:333-20-0 "CAS Registry Number" xref: Beilstein:3594799 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30952 name: sodium thiocyanate synonym: "NaSCN" RELATED [IUPAC:] synonym: "sodium rhodanate" RELATED [ChemIDplus:] synonym: "sodium rhodanide" RELATED [ChemIDplus:] synonym: "sodium sulfocyanate" RELATED [ChemIDplus:] synonym: "sodium thiocyanate" EXACT IUPAC_NAME [IUPAC:] synonym: "thiocyanate sodium" RELATED [ChemIDplus:] synonym: "CNNaS" RELATED FORMULA [ChEBI:] synonym: "[Na+].[S-]C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1" RELATED InChI [ChEBI:] xref: Gmelin:1249825 "Gmelin Registry Number" xref: Beilstein:3594965 "Beilstein Registry Number" xref: ChemIDplus:540-72-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30961 name: pyridoxine hydrochloride synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "pyridoxol hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "vitamin B6 hydrochloride" RELATED [NIST Chemistry WebBook:] synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:] synonym: "Cl[H].CC1=NC=C(CO)C(CO)=C1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" RELATED InChI [ChEBI:] xref: Gmelin:1067921 "Gmelin Registry Number" xref: Beilstein:3632435 "Beilstein Registry Number" xref: ChemIDplus:58-56-0 "CAS Registry Number" xref: NIST Chemistry WebBook:58-56-0 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30963 name: tetramethylene group synonym: "-CH2-CH2-CH2-CH2-" RELATED [IUPAC:] synonym: "butane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:] synonym: "butano" RELATED [IUPAC:] synonym: "tetramethylene" RELATED [IUPAC:] synonym: "C4H8" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:49514 name: 2-bromoprop-2-en-1-ol alt_id: CHEBI:49513 alt_id: CHEBI:30967 synonym: "2-BROMO-2-PROPENE-1-OL" RELATED [MSDchem:] synonym: "2-bromoprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:] synonym: "C3H5BrO" RELATED FORMULA [ChEBI:] synonym: "OCC(Br)=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2" RELATED InChI [ChEBI:] xref: MSDchem:BRP "MSDchem" xref: Beilstein:1736930 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30973 name: oxirene synonym: "oxirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2O" RELATED FORMULA [Beilstein:] synonym: "O1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2O/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1236346 "Beilstein Registry Number" xref: ChemIDplus:157-18-6 "CAS Registry Number" xref: NIST Chemistry WebBook:157-18-6 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30976 name: thiirene synonym: "thiirene" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H2S" RELATED FORMULA [Beilstein:] synonym: "S1C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H2S/c1-2-3-1/h1-2H" RELATED InChI [ChEBI:] xref: Beilstein:1304471 "Beilstein Registry Number" xref: Gmelin:239545 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30980 name: D-diginose synonym: "2,6-dideoxy-3-O-methyl-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-dideoxy-3-O-methyl-D-galactose" RELATED [ChEBI:] synonym: "C7H14O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:1722803 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30984 name: evernitrose synonym: "2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-L-arabino-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H15NO5" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30986 name: frequentin def: "An antibiotic produced by Penicillium frequentans Westling." [] synonym: "(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H20O4" RELATED FORMULA [ChEBI:] synonym: "[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\\C=C\\C=C\\CCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2621429 "Beilstein Registry Number" xref: ChemIDplus:29119-03-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30990 name: isopanose synonym: "alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Maltosaccharide" RELATED [KEGG COMPOUND:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30994 name: pentaaquanitrosyliron(2+) synonym: "[Fe(NO)(OH2)5](2+)" RELATED [MolBase:] synonym: "pentaaquanitrosyliron(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentaaquanitrosyliron(II)" EXACT IUPAC_NAME [IUPAC:] synonym: "H10FeNO6" RELATED FORMULA [Beilstein:] synonym: "[H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;" RELATED InChI [ChEBI:] xref: MolBase:331 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:30996 name: lactosediamine synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:] synonym: "LacdiN" RELATED [JCBN:] synonym: "C12H24N2O9" RELATED FORMULA [ChEBI:] synonym: "[H][C@](N)(C=O)[C@@]([H])(O)[C@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:30997 name: levoglucosan synonym: "1,6-Anhydro-beta-D-glucose" RELATED [ChemIDplus:] synonym: "1,6-Anhydro-beta-glucopyranose" RELATED [ChemIDplus:] synonym: "1,6-anhydro-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "Leucoglucosan" RELATED [ChemIDplus:] synonym: "C6H10O5" RELATED FORMULA [ChemIDplus:] synonym: "O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:498-07-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:30999 name: levoglucosenone synonym: "(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one" RELATED [ChemIDplus:] synonym: "1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H6O3" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@]12CO[C@]([H])(O1)C(=O)C=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:37112-31-5 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:31002 name: montanate synonym: "CH3-[CH2]26-COO(-)" RELATED [IUPAC:] synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C28H55O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:31004 name: melissate synonym: "CH3-[CH2]28-COO(-)" RELATED [IUPAC:] synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H59O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:383247 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:31005 name: manninotriose synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu" RELATED [IUPAC:] synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Manninotriose" EXACT [KEGG COMPOUND:] synonym: "O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose" RELATED [ChemIDplus:] synonym: "C18H32O16" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:13382-86-0 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:31013 name: cerotate synonym: "CH3-[CH2]24-COO(-)" RELATED [IUPAC:] synonym: "cerotate" EXACT [CBN:] synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C26H51O2" RELATED FORMULA [Gmelin:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:374171 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:31014 name: lignocerate synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC:] synonym: "lignocerate" EXACT [CBN:] synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47O2" RELATED FORMULA [Beilstein:] synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:373325 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:31015 name: lignoceroyl group synonym: "CH3-[CH2]22-CO-" RELATED [IUPAC:] synonym: "Lig" RELATED [CBN:] synonym: "lignoceroyl" RELATED [CBN:] synonym: "tetracosanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C24H47O" RELATED FORMULA [Beilstein:] is_a: CHEBI:27189 [Term] id: CHEBI:31016 name: melissoyl group synonym: "CH3-[CH2]28-CO-" RELATED [IUPAC:] synonym: "triacontanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C30H59O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:31035 name: 1,2-bis(4-hydroxyphenyl)propan-2-ol synonym: "1,2-Bis(4-hydroxyphenyl)-2-propanol" RELATED [KEGG COMPOUND:] synonym: "4,4'-(2-hydroxypropane-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)(Cc1ccc(O)cc1)c2ccc(O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:154928-56-0 "CAS Registry Number" xref: KEGG COMPOUND:C13629 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:31036 name: 4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene synonym: "1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene" RELATED [KEGG COMPOUND:] synonym: "1,2-dimethoxy-4-[2-(prop-2-en-1-yloxy)ethenyl]benzene" EXACT IUPAC_NAME [IUPAC:] synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COC1=CC=C(\\C=C\\OCC=C)C=C1OC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:C12263 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:31042 name: 4-(1-hydroxyethyl)phenol synonym: "1-(4'-Hydroxyphenyl)ethanol" RELATED [KEGG COMPOUND:] synonym: "4-(1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Hydroxy-alpha-methyl-benzenemethanol" RELATED [KEGG COMPOUND:] synonym: "4-Hydroxy-alpha-methylbenzyl alcohol" RELATED [ChemIDplus:] synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:] synonym: "CC(O)C1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:2380-91-8 "CAS Registry Number" xref: KEGG COMPOUND:C13638 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:49584 name: 4-ethylphenol alt_id: CHEBI:49582 alt_id: CHEBI:31126 synonym: "1-Ethyl-4-hydroxybenzene" RELATED [ChemIDplus:] synonym: "1-Hydroxy-4-ethylbenzene" RELATED [ChemIDplus:] synonym: "4-Ethylphenol" EXACT [KEGG COMPOUND:] synonym: "4-ethylphenol" EXACT IUPAC_NAME [IUPAC:] synonym: "Paraethylphenol" RELATED [NIST Chemistry WebBook:] synonym: "p-Ethylphenol" RELATED [ChemIDplus:] synonym: "para-Ethylphenol" RELATED [ChemIDplus:] synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCC1=CC=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:123-07-9 "CAS Registry Number" xref: KEGG COMPOUND:123-07-9 "CAS Registry Number" xref: NIST Chemistry WebBook:123-07-9 "CAS Registry Number" xref: KEGG COMPOUND:C13637 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:31457 name: decanal synonym: "1-Decanal" RELATED [KEGG COMPOUND:] synonym: "1-decyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-decaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "n-decanal" RELATED [NIST Chemistry WebBook:] synonym: "n-decyl aldehyde" RELATED [NIST Chemistry WebBook:] synonym: "Decanal" EXACT [KEGG COMPOUND:] synonym: "capraldehyde" RELATED [NIST Chemistry WebBook:] synonym: "caprinaldehyde" RELATED [NIST Chemistry WebBook:] synonym: "decanal" EXACT IUPAC_NAME [IUPAC:] synonym: "decanaldehyde" RELATED [ChemIDplus:] synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:] synonym: "[H]C(=O)CCCCCCCCC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:112-31-2 "CAS Registry Number" xref: KEGG COMPOUND:112-31-2 "CAS Registry Number" xref: NIST Chemistry WebBook:112-31-2 "CAS Registry Number" xref: ChemIDplus:1362530 "Beilstein Registry Number" xref: Gmelin:218612 "Gmelin Registry Number" xref: KEGG COMPOUND:C12307 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:31595 name: iron tricyanide synonym: "Fe(CN)3" RELATED [KEGG COMPOUND:] synonym: "Fe(CN)3" RELATED [IUPAC:] synonym: "Ferric cyanide" RELATED [KEGG COMPOUND:] synonym: "Iron cyanide (Fe(CN)3)" RELATED [KEGG COMPOUND:] synonym: "iron cyanide" RELATED [ChemIDplus:] synonym: "iron tricyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "iron(III) cyanide" EXACT IUPAC_NAME [IUPAC:] synonym: "C3FeN3" RELATED FORMULA [KEGG COMPOUND:] synonym: "N#C[Fe](C#N)C#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/3CN.Fe/c3*1-2;" RELATED InChI [ChEBI:] xref: Gmelin:2037720 "Gmelin Registry Number" xref: ChemIDplus:5683-74-9 "CAS Registry Number" xref: KEGG COMPOUND:5683-74-9 "CAS Registry Number" xref: KEGG COMPOUND:C12217 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:31794 name: magnesium oxide synonym: "Magnesium oxide" EXACT [KEGG COMPOUND:] synonym: "MgO" RELATED [IUPAC:] synonym: "magnesia" RELATED [NIST Chemistry WebBook:] synonym: "magnesia usta" RELATED [NIST Chemistry WebBook:] synonym: "magnesium monoxide" RELATED [NIST Chemistry WebBook:] synonym: "MgO" RELATED FORMULA [KEGG COMPOUND:] xref: ChemIDplus:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:1309-48-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1309-48-4 "CAS Registry Number" xref: KEGG COMPOUND:C12567 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:32139 name: sodium bicarbonate synonym: "NaHCO3" RELATED [IUPAC:] synonym: "Natriumhydrogenkarbonat" RELATED [ChemIDplus:] synonym: "Sodium bicarbonate" EXACT [KEGG COMPOUND:] synonym: "baking soda" RELATED [ChemIDplus:] synonym: "bicarbonate of soda" RELATED [ChemIDplus:] synonym: "carbonic acid monosodium salt" RELATED [ChemIDplus:] synonym: "sodium acid carbonate" RELATED [ChemIDplus:] synonym: "sodium hydrogen carbonate" RELATED [ChemIDplus:] synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:] synonym: "CHNaO3" RELATED FORMULA [ChEBI:] synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:] synonym: "[Na+].OC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1" RELATED InChI [ChEBI:] xref: ChemIDplus:144-55-8 "CAS Registry Number" xref: KEGG COMPOUND:144-55-8 "CAS Registry Number" xref: KEGG COMPOUND:C12603 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:32360 name: arachidate synonym: "CH3-[CH2]18-COO(-)" RELATED [IUPAC:] synonym: "arachidate" EXACT [CBN:] synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H39O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:346191 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32366 name: margarate synonym: "CH3-[CH2]15-COO(-)" RELATED [IUPAC:] synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C17H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:386661 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32367 name: margaroyl group synonym: "CH3-[CH2]15-CO-" RELATED [IUPAC:] synonym: "heptadecanoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "margaroyl" RELATED [ChEBI:] synonym: "C17H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32371 name: myristoleoyl group synonym: "(9Z)-tetradec-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "myristoleoyl" RELATED [ChEBI:] synonym: "C14H25O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32375 name: petroselinate synonym: "(6Z)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32376 name: petroselinoyl group synonym: "(6Z)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "petroselinoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32377 name: petroselaidate synonym: "(6E)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H33O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCCC\\C=C\\CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32378 name: petroselaidoyl group synonym: "(6E)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "petroselaidoyl" RELATED [ChEBI:] synonym: "C18H33O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32385 name: mycomycin synonym: "(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "antiblastin" RELATED [ChemIDplus:] synonym: "C13H10O2" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C\\C=C\\C=C/C=C=CC#CC#C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+" RELATED InChI [ChEBI:] xref: Beilstein:1708048 "Beilstein Registry Number" xref: ChemIDplus:544-51-4 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32386 name: linoleoyl group synonym: "(9Z,12Z)-octadeca-9,12-dienoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "Lin" RELATED [CBN:] synonym: "linoleoyl" RELATED [CBN:] synonym: "C18H31O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32387 name: alpha-linolenate synonym: "(9,12,15)-linolenate" RELATED [CBN:] synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "linolenate" RELATED [ChemIDplus:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-" RELATED InChI [ChEBI:] xref: Gmelin:377245 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32389 name: all-cis-octadeca-6,9,12,15-tetraenoic acid synonym: "(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] xref: Beilstein:1712973 "Beilstein Registry Number" xref: ChemIDplus:20290-75-9 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32391 name: gamma-linolenate synonym: "(6,9,12)-linolenate" RELATED [CBN:] synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H29O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32392 name: nervonate synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-15-tetracosenoate" RELATED [CBN:] synonym: "nervonate" EXACT [CBN:] synonym: "C24H45O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32394 name: erucoyl group synonym: "(13Z)-docos-13-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-13-docosenoyl" RELATED [ChEBI:] synonym: "erucoyl" RELATED [ChEBI:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32402 name: catecholate(2-) synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:] synonym: "cat" RELATED [IUPAC:] synonym: "catecholate" RELATED [IUPAC:] synonym: "C6H4O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C1=CC=CC=C1[O-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2" RELATED InChI [ChEBI:] xref: Gmelin:325876 "Gmelin Registry Number" xref: Beilstein:3904566 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32403 name: thien-2-ylacetate synonym: "thien-2-ylacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H5O2S" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CC1=CC=CS1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1" RELATED InChI [ChEBI:] xref: Gmelin:1006537 "Gmelin Registry Number" xref: Beilstein:4981394 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32409 name: cis-parinaric acid synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "alpha-parinaric acid" RELATED [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] xref: Beilstein:1726556 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32410 name: trans-parinaric acid synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "beta-parinaric acid" RELATED [ChEBI:] synonym: "all-trans-parinaric acid" RELATED [ChEBI:] synonym: "C18H28O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:] xref: Beilstein:1726557 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32414 name: cis-parinarate synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32415 name: cis-parinaroyl group synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-parinaroyl" RELATED [ChEBI:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32416 name: trans-parinarate synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C18H27O2" RELATED FORMULA [ChEBI:] synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32417 name: trans-parinaroyl group synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "trans-parinaroyl" RELATED [ChEBI:] synonym: "C18H27O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32420 name: gadoleate synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32421 name: gadoleoyl group synonym: "(9Z)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "gadoleoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32423 name: gadelaidate synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32424 name: gadelaidoyl group synonym: "(9E)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(E)-eicos-9-enoyl" RELATED [ChEBI:] synonym: "gadelaidoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32426 name: gondoate synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI:] synonym: "C20H37O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-" RELATED InChI [ChEBI:] xref: Beilstein:4449786 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32427 name: gondoyl group synonym: "(11Z)-icos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "(Z)-eicos-11-enoyl" RELATED [ChEBI:] synonym: "gondoyl" RELATED [ChEBI:] synonym: "C20H37O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32429 name: cetoleate synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-docosenoate" RELATED [ChEBI:] synonym: "C22H41O2" RELATED FORMULA [ChEBI:] synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32430 name: cetoleoyl group synonym: "(11Z)-docos-11-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "cis-11-docosenoyl" RELATED [ChEBI:] synonym: "cetoleoyl" RELATED [ChEBI:] synonym: "C22H41O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32444 name: (methylsulfonyl)acetonitrile synonym: "(methylsulfonyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:] synonym: "mesylacetonitrile" RELATED [ChemIDplus:] synonym: "methanesulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "methylsulfonylacetonitrile" RELATED [NIST Chemistry WebBook:] synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:] synonym: "CS(=O)(=O)CC#N" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2274-42-2 "CAS Registry Number" xref: NIST Chemistry WebBook:2274-42-2 "CAS Registry Number" xref: Beilstein:969929 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32488 name: sedoheptulosan synonym: "2,7-anhydro-beta-D-altro-hept-2-ulopyranose" EXACT IUPAC_NAME [IUPAC:] synonym: "sedoheptulosan" EXACT [JCBN:] synonym: "C7H12O6" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@]2(CO)OC[C@@]1([H])O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:82003 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:44909 name: 4-fluoro-L-phenylalanine alt_id: CHEBI:44905 alt_id: CHEBI:32490 synonym: "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO2" RELATED FORMULA [ChEBI:] synonym: "N[C@@H](CC1=CC=C(F)C=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1" RELATED InChI [ChEBI:] xref: MSDchem:PFF "MSDchem" xref: Beilstein:2416148 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32491 name: solatriose synonym: "alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal" RELATED [JCBN:] synonym: "alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-D-galactose" EXACT IUPAC_NAME [IUPAC:] synonym: "O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-D-galactose" RELATED [ChemIDplus:] synonym: "solanine" RELATED [KEGG GLYCAN:] synonym: "solasonine" RELATED [KEGG GLYCAN:] synonym: "solatriose" EXACT [KEGG GLYCAN:] synonym: "C18H32O15" RELATED FORMULA [ChemIDplus:] synonym: "C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16u,17-,18-/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:528-40-5 "CAS Registry Number" xref: KEGG GLYCAN:G00267 "KEGG GLYCAN" is_a: CHEBI:27189 [Term] id: CHEBI:32506 name: 4,4'-diaminodiphenylmethane synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus:] synonym: "4,4'-Diphenylmethanediamine" RELATED [ChemIDplus:] synonym: "4,4'-Methylenebis(benzeneamine)" RELATED [ChemIDplus:] synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC:] synonym: "Bis(4-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "Bis(p-aminophenyl)methane" RELATED [ChemIDplus:] synonym: "DADPM" RELATED [NIST Chemistry WebBook:] synonym: "DAPM" RELATED [NIST Chemistry WebBook:] synonym: "DDM" RELATED [NIST Chemistry WebBook:] synonym: "Dianilinomethane" RELATED [ChemIDplus:] synonym: "MDA" RELATED [NIST Chemistry WebBook:] synonym: "p,p'-Diaminodiphenylmethane" RELATED [ChemIDplus:] synonym: "p,p'-Methylenedianiline" RELATED [ChemIDplus:] synonym: "C13H14N2" RELATED FORMULA [ChemIDplus:] synonym: "Nc1ccc(Cc2ccc(N)cc2)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" RELATED InChI [ChEBI:] xref: ChemIDplus:101-77-9 "CAS Registry Number" xref: Beilstein:474706 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32525 name: trehalosamine synonym: "2-Trehalosamine" RELATED [ChemIDplus:] synonym: "2-amino-2-deoxy-alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:] synonym: "Glcp-(1<->1)-alpha-D-GlcNp" RELATED [JCBN:] synonym: "Trehalosamine" EXACT [ChemIDplus:] synonym: "alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside" RELATED [ChemIDplus:] synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:] synonym: "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:27208-79-3 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32528 name: turanose synonym: "3-O-alpha-D-glucopyranosyl-D-fructose" RELATED [JCBN:] synonym: "alpha-D-Glcp-(1->3)-D-Fru" RELATED [JCBN:] synonym: "alpha-D-glucopyranosyl-(1->3)-D-fructose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-(+)-Turanose" RELATED [ChemIDplus:] synonym: "D-Turanose" RELATED [ChemIDplus:] synonym: "C12H22O11" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:27208-79-3 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32537 name: acosamine synonym: "3-Amino-2,3,6-trideoxy-L-arabino-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:41094-24-0 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32538 name: bacillosamine synonym: "2,4-diamino-2,4,6-trideoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32539 name: daunosamine synonym: "3-Amino-2,3,6-trideoxy-L-lyxo-hexose" RELATED [ChemIDplus:] synonym: "3-amino-2,3,6-trideoxy-L-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C6H13NO3" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:26548-47-0 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32541 name: forosamine synonym: "(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose" RELATED [ChemIDplus:] synonym: "Forosamine" EXACT [ChemIDplus:] synonym: "C8H17NO2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1702699 "Beilstein Registry Number" xref: ChemIDplus:18423-27-3 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32543 name: kansosamine synonym: "4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" RELATED [JCBN:] synonym: "4-amino-4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32545 name: 2-methylpyridine synonym: "2-Mepy" RELATED [IUPAC:] synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2-picoline" RELATED [NIST Chemistry WebBook:] synonym: "alpha-picoline" RELATED [NIST Chemistry WebBook:] synonym: "o-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "o-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "CC1=NC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:104581 "Beilstein Registry Number" xref: ChemIDplus:109-06-8 "CAS Registry Number" xref: NIST Chemistry WebBook:109-06-8 "CAS Registry Number" xref: Gmelin:2639 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:39922 name: 3-methylpyridine alt_id: CHEBI:39917 alt_id: CHEBI:32546 synonym: "3-METHYLPYRIDINE" EXACT [MSDchem:] synonym: "3-Mepy" RELATED [IUPAC:] synonym: "3-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-picoline" RELATED [NIST Chemistry WebBook:] synonym: "beta-picoline" RELATED [NIST Chemistry WebBook:] synonym: "m-methylpyridine" RELATED [ChEBI:] synonym: "m-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=CN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" RELATED InChI [ChEBI:] xref: MSDchem:3MP "MSDchem" xref: ChemIDplus:108-99-6 "CAS Registry Number" xref: NIST Chemistry WebBook:108-99-6 "CAS Registry Number" xref: Beilstein:1366 "Beilstein Registry Number" xref: Gmelin:2450 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32547 name: 4-methylpyridine synonym: "4-Mepy" RELATED [IUPAC:] synonym: "4-methylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "4-picoline" RELATED [NIST Chemistry WebBook:] synonym: "gamma-picoline" RELATED [NIST Chemistry WebBook:] synonym: "p-methylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "p-picoline" RELATED [NIST Chemistry WebBook:] synonym: "C6H7N" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=NC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" RELATED InChI [ChEBI:] xref: Beilstein:104586 "Beilstein Registry Number" xref: ChemIDplus:108-89-4 "CAS Registry Number" xref: NIST Chemistry WebBook:108-89-4 "CAS Registry Number" xref: Gmelin:2442 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32548 name: 2,6-dimethylpyridine synonym: "2,6-dimethylpyridine" EXACT IUPAC_NAME [IUPAC:] synonym: "2,6-lutidine" RELATED [ChemIDplus:] synonym: "alpha,alpha'-dimethylpyridine" RELATED [NIST Chemistry WebBook:] synonym: "alpha,alpha'-lutidine" RELATED [NIST Chemistry WebBook:] synonym: "lut" RELATED [IUPAC:] synonym: "lutidine" RELATED [NIST Chemistry WebBook:] synonym: "C7H9N" RELATED FORMULA [ChEBI:] synonym: "CC1=CC=CC(C)=N1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" RELATED InChI [ChEBI:] xref: Beilstein:105690 "Beilstein Registry Number" xref: ChemIDplus:108-48-5 "CAS Registry Number" xref: NIST Chemistry WebBook:108-48-5 "CAS Registry Number" xref: Gmelin:2863 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32569 name: mycaminose synonym: "3,6-Dideoxy-3-(dimethylamino)-D-glucose" RELATED [ChemIDplus:] synonym: "3,6-dideoxy-3-dimethylamino-D-glucose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycaminose" EXACT [ChemIDplus:] synonym: "C8H17NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:1707593 "Beilstein Registry Number" xref: ChemIDplus:519-21-1 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32570 name: mycosamine synonym: "3-Amino-3-desoxy-D-rhamnose" RELATED [ChemIDplus:] synonym: "3-amino-3,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "Mycosamin" RELATED [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:527-38-8 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32571 name: perosamine synonym: "4-Amino-4,6-dideoxy-D-mannose" RELATED [ChemIDplus:] synonym: "4-amino-4,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:] synonym: "Perosamine" EXACT [ChemIDplus:] synonym: "C6H13NO4" RELATED FORMULA [ChemIDplus:] synonym: "[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:31348-80-8 "CAS Registry Number" xref: Beilstein:5729806 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32572 name: pneumosamine synonym: "2-amino-2,6-dideoxy-D-talose" EXACT IUPAC_NAME [IUPAC:] synonym: "Pneumosamine" EXACT [JCBN:] synonym: "C6H13NO4" RELATED FORMULA [ChEBI:] synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2935423 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32573 name: purpurosamine C synonym: "2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "Purpurosamine C" EXACT [JCBN:] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32574 name: D-rhodosamine synonym: "2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose" RELATED [ChemIDplus:] synonym: "2,3,6-trideoxy-3-dimethylamino-D-lyxo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "D-Rhodosamine" EXACT [ChemIDplus:] synonym: "C8H17NO3" RELATED FORMULA [ChemIDplus:] synonym: "[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:2433032 "Beilstein Registry Number" xref: ChemIDplus:30636-50-1 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32575 name: L-arcanose synonym: "2,6-dideoxy-3-C-methyl-3-O-methyl-L-xylo-hexose" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H16O4" RELATED FORMULA [ChEBI:] synonym: "[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:1905374 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32577 name: isolevoglucosenone synonym: "(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose" EXACT IUPAC_NAME [IUPAC:] synonym: "Isolevoglucosenone" EXACT [JCBN:] synonym: "C6H6O3" RELATED FORMULA [ChEBI:] synonym: "O=C1C=C[C@@H]2OC[C@H]1O2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:5329737 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32585 name: 4-hydroxynon-2-enal synonym: "4-Hydroxy-2,3-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxy-2-nonenal" RELATED [ChemIDplus:] synonym: "4-Hydroxynonenal" RELATED [ChemIDplus:] synonym: "4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H16O2" RELATED FORMULA [ChemIDplus:] synonym: "CCCCCC(O)\\C=C\\C=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+" RELATED InChI [ChEBI:] xref: ChemIDplus:29343-52-0 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32591 name: alpha-D-mannosyl-1,3-beta-D-mannosyl group synonym: "3-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" RELATED [IUPAC:] synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H21O10" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32603 name: diaquabis(L-histidine)copper(2+) synonym: "diaquabis(L-histidine)copper(2+)" EXACT [IUPAC:] synonym: "diaquabis(L-histidine)copper(II)" RELATED [IUPAC:] synonym: "diaquabis[(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoato]copper(2+)" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H22CuN6O6" RELATED FORMULA [ChEBI:] synonym: "[H]N([H])[C@@H](CC1=CN([H])C=[N+]1[H])C(=O)O[Cu](OC(=O)[C@H](CC2=CN([H])C=[N+]2[H])N([H])[H])([O]([H])[H])[O]([H])[H]" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1" RELATED InChI [ChEBI:] xref: Gmelin:1444304 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32616 name: azepane synonym: "azepane" EXACT IUPAC_NAME [IUPAC:] synonym: "hexahydro-1H-azepine" RELATED [NIST Chemistry WebBook:] synonym: "hexahydroazepine" RELATED [ChemIDplus:] synonym: "hexamethyleneimine" RELATED [NIST Chemistry WebBook:] synonym: "hexamethylenimine" RELATED [NIST Chemistry WebBook:] synonym: "C6H13N" RELATED FORMULA [ChEBI:] synonym: "C1CCCNCC1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1084 "Beilstein Registry Number" xref: ChemIDplus:111-49-9 "CAS Registry Number" xref: NIST Chemistry WebBook:111-49-9 "CAS Registry Number" xref: Gmelin:130604 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32636 name: acetaminophen O-glucuronide synonym: "4-acetamidophenyl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "Acetaminophen glucuronide" RELATED [ChemIDplus:] synonym: "Paracetamol glucuronide" RELATED [ChemIDplus:] synonym: "C14H17NO8" RELATED FORMULA [COMe:] synonym: "CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:16110-10-4 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32639 name: acetaminophen glutathione conjugate synonym: "3-(Glutathion-S-yl)acetaminophen" RELATED [ChemIDplus:] synonym: "L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:] synonym: "AA-Glutathion" RELATED [ChemIDplus:] synonym: "AA-Gsh" RELATED [ChemIDplus:] synonym: "Acetaminophen glutathion" RELATED [ChemIDplus:] synonym: "Glutathione-S-acetaminophen conjugate" RELATED [ChemIDplus:] synonym: "C18H24N4O8S" RELATED FORMULA [ChemIDplus:] synonym: "CC(=O)NC1=CC(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=C(O)C=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32645 name: dextrorphan O-glucuronide synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C23H31NO7" RELATED FORMULA [ChEBI:] synonym: "[H][C@]12CCCC[C@]13CCN(C)[C@H]2CC4=C3C=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22-,23+/m1/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32663 name: tamoxifen N-glucuronide synonym: "N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium" EXACT IUPAC_NAME [IUPAC:] synonym: "C32H38NO7" RELATED FORMULA [ChEBI:] synonym: "CC\\C(C1=CC=CC=C1)=C(/C2=CC=CC=C2)C3=CC=C(OCC[N+](C)(C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32671 name: iminodimethanethiolate synonym: "(-)S-CH2-NH-CH2-S(-)" RELATED [ChEBI:] synonym: "DTN" RELATED [COMe:] synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:] synonym: "C2H5NS2" RELATED FORMULA [ChEBI:] synonym: "[S-]CNC[S-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2/fC2H5NS2/h4-5h/q-2" RELATED InChI [ChEBI:] xref: COMe:MOL000152 "COMe" is_a: CHEBI:27189 [Term] id: CHEBI:32735 name: guanidinium chloride synonym: "GuCl" RELATED [ChEBI:] synonym: "guanidinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "CH6ClN3" RELATED FORMULA [ChEBI:] synonym: "[Cl-].NC(N)=[NH2+]" RELATED SMILES [ChEBI:] synonym: "InChI=1/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H" RELATED InChI [ChEBI:] xref: Gmelin:40356 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32771 name: 3-fluorotyrosine synonym: "2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" RELATED [IUPAC:] synonym: "3-fluorotyrosine" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:] synonym: "NC(CC1=CC=C(O)C(F)=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)" RELATED InChI [ChEBI:] xref: Beilstein:2115333 "Beilstein Registry Number" xref: ChemIDplus:3204804 "Beilstein Registry Number" xref: ChemIDplus:403-90-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:32904 name: twistane synonym: "tricyclo[4.4.0.0(3,8)]decane" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H16" RELATED FORMULA [ChEBI:] synonym: "C1CC2CC3CCC2CC13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2" RELATED InChI [ChEBI:] xref: Beilstein:1919499 "Beilstein Registry Number" xref: Beilstein:2232311 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:44434 name: naphthalene-1,3,6-trisulfonate(3-) alt_id: CHEBI:44432 alt_id: CHEBI:32917 synonym: "NAPHTHALENE TRISULFONATE" RELATED [MSDchem:] synonym: "naphthalene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H5O9S3" RELATED FORMULA [ChEBI:] synonym: "[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3" RELATED InChI [ChEBI:] xref: MSDchem:NTS "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:32956 name: epoxytwinol A synonym: "(1S,2S,4S,5R,7R,10S,11S,14R,16R,17S,20R,21R)-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2(2,10).0(3,9).0(5,7).0(12,18).0(14,16)]docosa-3(9),12(18)-diene-8,13-dione" EXACT IUPAC_NAME [IUPAC:] synonym: "C20H20O8" RELATED FORMULA [ChEBI:] synonym: "[H][C@]1(C)O[C@@H]2[C@H]3O[C@]([H])(C)[C@@H]([C@H]1C4=C2[C@H](O)[C@H]5O[C@H]5C4=O)C6=C3[C@H](O)[C@H]7O[C@H]7C6=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3?,4?,5-,6-,13-,14-,15-,16-,17-,18-,19+,20+/m0/s1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32957 name: lysophosphatidic acids def: "Derivatives of phosphatidic acids resulting from hydrolytic removal of one of the two acyl groups." [] is_a: CHEBI:27189 [Term] id: CHEBI:32960 name: alpha-sialoyl group def: "The acyl group derived from any of the sialic acids in the alpha configuration by removing the hydroxy group from the carboxy group." [] is_a: CHEBI:27189 [Term] id: CHEBI:32961 name: beta-sialoyl group def: "The acyl group derived from any of the sialic acids in the beta configuration by removing the hydroxy group from the carboxy group." [] is_a: CHEBI:27189 [Term] id: CHEBI:32962 name: organotriphosphate group synonym: "CH4O10P3" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:32973 name: 2-nitrobenzene-1,3,5-triol synonym: "2-nitrobenzene-1,3,5-triol" EXACT IUPAC_NAME [IUPAC:] synonym: "2-nitrophloroglucinol" RELATED [ChemIDplus:] synonym: "C6H5NO5" RELATED FORMULA [ChEBI:] synonym: "OC1=CC(O)=C(C(O)=C1)N(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H" RELATED InChI [ChEBI:] xref: ChemIDplus:16600-92-3 "CAS Registry Number" xref: Beilstein:1963331 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:40741 name: (S)-atrolactic acid alt_id: CHEBI:32981 alt_id: CHEBI:40733 synonym: "(2S)-2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(S)-ATROLACTIC ACID" EXACT [MSDchem:] synonym: "C9H10O3" RELATED FORMULA [ChEBI:] synonym: "C[C@@](O)(C(O)=O)C1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:2208529 "Beilstein Registry Number" xref: MSDchem:APG "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:49936 name: uranium(0) alt_id: CHEBI:32996 alt_id: CHEBI:49935 synonym: "U(0)" RELATED [IUPAC:] synonym: "uranium" RELATED [IUPAC:] synonym: "uranium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "URANIUM ATOM" RELATED [MSDchem:] synonym: "U" RELATED FORMULA [ChEBI:] synonym: "[U]" RELATED SMILES [ChEBI:] synonym: "InChI=1/U" RELATED InChI [ChEBI:] xref: Gmelin:16315 "Gmelin Registry Number" xref: MSDchem:U1 "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:33034 name: tetranitrosylchromium synonym: "[Cr(NO)4]" RELATED [MolBase:] synonym: "tetranitrosylchromium" EXACT IUPAC_NAME [IUPAC:] synonym: "tetranitrosylchromium(0)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrN4O4" RELATED FORMULA [ChEBI:] synonym: "O=N[Cr](N=O)(N=O)N=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.4NO/c;4*1-2/q+4;4*-1" RELATED InChI [ChEBI:] xref: MolBase:1731 "MolBase" xref: Gmelin:26980 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33039 name: pentafluorooxochromate(1-) synonym: "[CrF5O](-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr-](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5" RELATED InChI [ChEBI:] xref: MolBase:1006 "MolBase" xref: Gmelin:325245 "Gmelin Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33040 name: pentafluorooxochromate(2-) synonym: "[CrF5O](2-)" RELATED [MolBase:] synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:] synonym: "pentafluoridooxidochromate(V)" EXACT IUPAC_NAME [IUPAC:] synonym: "CrF5O" RELATED FORMULA [ChEBI:] synonym: "F[Cr--](F)(F)(F)(F)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5/fCr.5F.O/h;5*1h;/qm;5*-1;" RELATED InChI [ChEBI:] xref: Gmelin:1342791 "Gmelin Registry Number" xref: MolBase:415 "MolBase" is_a: CHEBI:27189 [Term] id: CHEBI:33053 name: 1H-inden-1-yl synonym: "1H-inden-1-yl" EXACT IUPAC_NAME [IUPAC:] synonym: "C9H7" RELATED FORMULA [ChEBI:] synonym: "[CH]1C=CC2=C1C=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H" RELATED InChI [ChEBI:] xref: Beilstein:2237858 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:44460 name: naphthalene-2,6-dicarboxylic acid alt_id: CHEBI:44459 alt_id: CHEBI:33063 synonym: "2,6-DICARBOXYNAPHTHALENE" RELATED [MSDchem:] synonym: "2,6-naphthalenedicarboxylic acid" RELATED [ChemIDplus:] synonym: "2,6-naphthalic acid" RELATED [NIST Chemistry WebBook:] synonym: "naphthalene-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "C12H8O4" RELATED FORMULA [ChEBI:] synonym: "OC(=O)C1=CC=C2C=C(C=CC2=C1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)" RELATED InChI [ChEBI:] xref: MSDchem:NDD "MSDchem" xref: ChemIDplus:1141-38-4 "CAS Registry Number" xref: NIST Chemistry WebBook:1141-38-4 "CAS Registry Number" xref: Gmelin:1443903 "Gmelin Registry Number" xref: Beilstein:2051257 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33068 name: 1H-indol-7-amine synonym: "1H-indol-7-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "C8H8N2" RELATED FORMULA [ChEBI:] synonym: "NC1=C2NC=CC2=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2" RELATED InChI [ChEBI:] xref: Beilstein:471787 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:42484 name: 2,2-difluoro-N-(2-phenylethyl)acetamide alt_id: CHEBI:42481 alt_id: CHEBI:33073 synonym: "1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE" RELATED [MSDchem:] synonym: "2,2-difluoro-N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H11F2NO" RELATED FORMULA [ChEBI:] synonym: "FC(F)C(=O)NCCC1=CC=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)" RELATED InChI [ChEBI:] xref: MSDchem:FPA "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:44588 name: 1-naphthyloxyacetic acid alt_id: CHEBI:44587 alt_id: CHEBI:33078 synonym: "NAPHTHYLOXYACETIC ACID" RELATED [MSDchem:] synonym: "(1-naphthalenyloxy)acetic acid" RELATED [ChemIDplus:] synonym: "(1-naphthyloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "1-naphthoxyacetic acid" RELATED [ChemIDplus:] synonym: "1-naphthyloxyacetic acid" EXACT [ChemIDplus:] synonym: "C12H10O3" RELATED FORMULA [ChEBI:] synonym: "OC(=O)COC1=C2C=CC=CC2=CC=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)" RELATED InChI [ChEBI:] xref: MSDchem:NOA "MSDchem" xref: Beilstein:1912165 "Beilstein Registry Number" xref: Gmelin:2157801 "Gmelin Registry Number" xref: ChemIDplus:2976-75-2 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33084 name: octalene synonym: "octalene" EXACT IUPAC_NAME [IUPAC:] synonym: "C14H12" RELATED FORMULA [ChEBI:] synonym: "C1=CC=CC2=C(C=C1)C=CC=CC=C2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-" RELATED InChI [ChEBI:] xref: Gmelin:1128059 "Gmelin Registry Number" xref: Beilstein:1904443 "Beilstein Registry Number" xref: NIST Chemistry WebBook:257-55-6 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:44492 name: (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid alt_id: CHEBI:44488 alt_id: CHEBI:33092 synonym: "(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID" RELATED [MSDchem:] synonym: "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "OXIDIZED ACETYL DITHRANOL" RELATED [MSDchem:] synonym: "C16H10O6" RELATED FORMULA [ChEBI:] synonym: "OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C3=C(C(O)=CC=C3)C2=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)" RELATED InChI [ChEBI:] xref: MSDchem:OAL "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:33125 name: oxidophosphate(1-) synonym: "PO(-)" RELATED [IUPAC:] synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:] synonym: "OP" RELATED FORMULA [ChEBI:] synonym: "O=[P-]" RELATED SMILES [ChEBI:] synonym: "InChI=1/OP/c1-2/q-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:45260 name: 4-iodopyrazole alt_id: CHEBI:33139 alt_id: CHEBI:45258 synonym: "4-iodo-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:] synonym: "4-IODOPYRAZOLE" EXACT [MSDchem:] synonym: "C3H3IN2" RELATED FORMULA [ChEBI:] synonym: "IC1=CNN=C1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" RELATED InChI [ChEBI:] xref: Beilstein:106756 "Beilstein Registry Number" xref: Gmelin:278302 "Gmelin Registry Number" xref: ChemIDplus:3469-69-0 "CAS Registry Number" xref: MSDchem:PYZ "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:33146 name: vanadyl sulfate synonym: "oxidovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "oxo[sulfato(2-)-O]-vanadium" RELATED [ChemIDplus:] synonym: "oxo[sulfato(2-)-kappaO]-vanadium" RELATED [ChemIDplus:] synonym: "oxovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:] synonym: "vanadic sulfate" RELATED [ChemIDplus:] synonym: "vanadin(IV) oxide sulfate" RELATED [ChemIDplus:] synonym: "vanadium oxide sulphate" RELATED [ChemIDplus:] synonym: "vanadium oxysulfate" RELATED [ChemIDplus:] synonym: "O5SV" RELATED FORMULA [ChemIDplus:] synonym: "O=[V++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2/fO4S.O.V/q-2;;m" RELATED InChI [ChEBI:] xref: Gmelin:18096 "Gmelin Registry Number" xref: ChemIDplus:27774-13-6 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33161 name: obtusilate synonym: "(4Z)-dec-4-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "CCCCC\\C=C/CCC([O-])=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/b7-6-" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:33162 name: obtusiloyl group synonym: "(4Z)-dec-4-enoyl" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:33163 name: caproleate synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:] synonym: "C10H17O2" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)CCCCCCCC=C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1" RELATED InChI [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:33173 name: benzimidazolide synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:] synonym: "bim" RELATED [IUPAC:] synonym: "bzim" RELATED [IUPAC:] synonym: "C7H5N2" RELATED FORMULA [ChEBI:] synonym: "[N-]1C=Nc2ccccc12" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" RELATED InChI [ChEBI:] xref: Gmelin:326519 "Gmelin Registry Number" xref: Beilstein:3904522 "Beilstein Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33177 name: 3',4',7-trihydroxyisoflavone synonym: "3',4',7-trihydroxyisoflavone" EXACT [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" RELATED [ChemIDplus:] synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C15H10O5" RELATED FORMULA [ChEBI:] synonym: "Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3" RELATED SMILES [ChEBI:] synonym: "InChI=1/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H" RELATED InChI [ChEBI:] xref: Beilstein:251800 "Beilstein Registry Number" xref: ChemIDplus:485-63-2 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:33211 name: mercury diacetate synonym: "bis(acetyloxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "diacetoxymercury" RELATED [ChemIDplus:] synonym: "mercuric acetate" RELATED [ChemIDplus:] synonym: "mercuric diacetate" RELATED [ChemIDplus:] synonym: "mercury di(acetate)" RELATED [ChemIDplus:] synonym: "mercury diacetate" EXACT IUPAC_NAME [IUPAC:] synonym: "mercury(2+) acetate" RELATED [ChemIDplus:] synonym: "mercury(II) acetate" RELATED [ChemIDplus:] synonym: "C4H6HgO4" RELATED FORMULA [ChEBI:] synonym: "CC(=O)O[Hg]OC(C)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2" RELATED InChI [ChEBI:] xref: Beilstein:1099660 "Beilstein Registry Number" xref: ChemIDplus:1600-27-7 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:49644 name: p-hydroxymercuribenzoic acid alt_id: CHEBI:33213 alt_id: CHEBI:49642 synonym: "(4-carboxyphenyl)(hydroxy)mercury" EXACT IUPAC_NAME [IUPAC:] synonym: "(p-carboxyphenyl)hydroxymercury" RELATED [ChemIDplus:] synonym: "p-hydroxymercuribenzoic acid" EXACT [ChemIDplus:] synonym: "4-(HYDROXYMERCURY)BENZOIC ACID" RELATED [MSDchem:] synonym: "C7H6HgO3" RELATED FORMULA [ChEBI:] synonym: "O[Hg]c1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1/fC7H5O2.Hg.HO/h8H;;1h/q;m;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1126-48-3 "CAS Registry Number" xref: MSDchem:HGB "MSDchem" is_a: CHEBI:27189 [Term] id: CHEBI:33601 name: phenosafranin chloride synonym: "3,7-Diamino-5-phenylphenazinium chloride" RELATED [ChemIDplus:] synonym: "3,7-diamino-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Phenosafranin" RELATED [ChemIDplus:] synonym: "Phenosafranine" RELATED [ChemIDplus:] synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:] synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c4ccccc4)c2c1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H/fC18H15N4.Cl/h19-20H2;1h/q+1;-1" RELATED InChI [ChEBI:] xref: Beilstein:3642082 "Beilstein Registry Number" xref: ChemIDplus:81-93-6 "CAS Registry Number" is_a: CHEBI:27189 [Term] id: CHEBI:34230 name: 2,3-dinor-8-epi-prostaglandin F2alpha synonym: "(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "2,3-Dinor-8-iso PGF2alpha" RELATED [KEGG COMPOUND:] synonym: "2,3-Dinor-8-iso prostaglandin F2alpha" RELATED [KEGG COMPOUND:] synonym: "C18H30O5" RELATED FORMULA [KEGG COMPOUND:] synonym: "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CC(O)=O" RELATED SMILES [ChEBI:] synonym: "InChI=1/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1/f/h22H" RELATED InChI [ChEBI:] xref: KEGG COMPOUND:221664-05-7 "CAS Registry Number" xref: KEGG COMPOUND:C14794 "KEGG COMPOUND" is_a: CHEBI:27189 [Term] id: CHEBI:38121 name: buten-4-olides synonym: "2-furanone" RELATED [ChEBI:] synonym: "furan-2-one" EXACT IUPAC_NAME [IUPAC:] synonym: "C4H4O2" RELATED FORMULA [ChEBI:] is_a: CHEBI:27189 [Term] id: CHEBI:33232 name: application def: "Intended use of the molecular entity or part thereof by humans." [] relationship: is_part_of CHEBI:23091 [Term] id: CHEBI:25944 name: pesticide def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] synonym: "Pestizid" RELATED [ChEBI:] synonym: "Pestizide" RELATED [ChEBI:] synonym: "pesticide" EXACT IUPAC_NAME [IUPAC:] synonym: "pesticides" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:22153 name: acaricide def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] synonym: "Akarizid" RELATED [ChEBI:] synonym: "Akarizide" RELATED [ChEBI:] synonym: "acaricides" RELATED [ChEBI:] synonym: "miticide" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:36053 name: acaricide drug def: "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks)." [] synonym: "acaricide drugs" RELATED [ChEBI:] is_a: CHEBI:35442 is_a: CHEBI:22153 [Term] id: CHEBI:39259 name: pyrethroid ester acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39301 name: sulfite ester acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39300 name: propargite synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite" EXACT IUPAC_NAME [IUPAC:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite" RELATED [ChemIDplus:] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite" RELATED [ChemIDplus:] synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" RELATED [ChemIDplus:] synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus:] synonym: "BPPS" RELATED [ChemIDplus:] synonym: "Propargite" EXACT [ChemIDplus:] synonym: "C19H26O4S" RELATED FORMULA [ChEBI:] synonym: "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2312-35-8 "CAS Registry Number" xref: Beilstein:6934289 "Beilstein Registry Number" is_a: CHEBI:39301 [Term] id: CHEBI:39318 name: tetrazine acaricide is_a: CHEBI:22153 [Term] id: CHEBI:39369 name: pyrethroid ether acaricide synonym: "pyrethroid ether acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 [Term] id: CHEBI:39412 name: bridged diphenyl acaricide synonym: "bridged diphenyl acaricides" RELATED [ChEBI:] is_a: CHEBI:22153 [Term] id: CHEBI:23092 name: chemosterilant def: "A substance intended to sterilize any organism." [] synonym: "chemosterilants" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:24527 name: herbicide def: "A substance used to destroy plant pests." [] synonym: "Herbizid" RELATED [ChEBI:] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI:] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI:] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI:] synonym: "herbicides" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:23582 name: defoliant is_a: CHEBI:24527 [Term] id: CHEBI:24852 name: insecticide def: "A substance used to destroy pests of the class Insecta." [] synonym: "insecticides" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:22917 name: phytogenic insecticide def: "An insecticide compound naturally occurring in plants." [] synonym: "botanical insecticide" RELATED [ChEBI:] synonym: "botanical insecticides" RELATED [ChEBI:] synonym: "phytogenic insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:25540 name: nicotinoid insectides is_a: CHEBI:24852 [Term] id: CHEBI:25498 name: neonicotinamides is_a: CHEBI:25540 [Term] id: CHEBI:38060 name: triazine insecticide is_a: CHEBI:24852 [Term] id: CHEBI:38461 name: carbamate insecticide synonym: "carbamate insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:38577 name: triazole insecticide is_a: CHEBI:24852 [Term] id: CHEBI:38706 name: pediculicide def: "Substance used to treat lice (genus Pediculus) infestation." [] synonym: "pediculicides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:39277 name: fumigant insecticide is_a: CHEBI:39276 is_a: CHEBI:24852 [Term] id: CHEBI:39415 name: dinitrophenol insecticide synonym: "dinitrophenol insecticides" RELATED [ChEBI:] is_a: CHEBI:24852 [Term] id: CHEBI:25491 name: nematicide def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] synonym: "nematicides" RELATED [ChEBI:] synonym: "nematocide" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:35444 name: antinematodal drug def: "A substance used in the treatment or control of nematode infestations." [] synonym: "antinematodal agent" RELATED [ChEBI:] synonym: "antinematodal drugs" RELATED [ChEBI:] synonym: "antinematodals" RELATED [ChEBI:] is_a: CHEBI:35443 is_a: CHEBI:25491 [Term] id: CHEBI:25943 name: pesticide synergist def: "A substance that increases the efficacy of a pesticide." [] synonym: "pesticide synergists" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:33288 name: rodenticide def: "A substance used to destroy rodent pests." [] synonym: "rodenticides" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:33289 name: avicide def: "A substance used to destroy bird pests (class Aves)." [] synonym: "avicides" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:33904 name: molluscicide def: "A substance used to destroy pests of the phylum Mollusca." [] synonym: "molluscicides" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:22583 name: antifeedant def: "A substance that prevents pests from feeding." [] synonym: "antifeedants" RELATED [ChEBI:] is_a: CHEBI:25944 [Term] id: CHEBI:39311 name: pymetrozine synonym: "(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one" RELATED [ChemIDplus:] synonym: "6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Pymetrozine" EXACT [ChemIDplus:] synonym: "C10H11N5O" RELATED FORMULA [ChEBI:] synonym: "CC1=NNC(=O)N(C1)\\N=C\\c2cccnc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+/f/h14H" RELATED InChI [ChEBI:] xref: ChemIDplus:123312-89-0 "CAS Registry Number" xref: Beilstein:7814151 "Beilstein Registry Number" is_a: CHEBI:22583 [Term] id: CHEBI:39276 name: fumigant is_a: CHEBI:25944 [Term] id: CHEBI:33286 name: agrochemical def: "An agrochemical is a substance that is used in agriculture or horticulture." [] synonym: "agrichemical" RELATED [ChEBI:] synonym: "agrichemicals" RELATED [ChEBI:] synonym: "agricultural chemicals" RELATED [ChEBI:] synonym: "agrochemicals" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:33287 name: fertilizer def: "A fertilizer is any substance that is added to soil or water to assist the growth of plants." [] synonym: "fertiliser" RELATED [ChEBI:] synonym: "fertilizers" RELATED [ChEBI:] is_a: CHEBI:33286 [Term] id: CHEBI:33291 name: laboratory chemical is_a: CHEBI:33232 [Term] id: CHEBI:33893 name: reagent def: "A test substance that is added to a system in order to bring about a reaction or to see whether a reaction occurs." [] synonym: "reagent" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33291 [Term] id: CHEBI:35204 name: tracer def: "A foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently." [] synonym: "tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33291 [Term] id: CHEBI:35205 name: chemical tracer def: "A chemical tracer is a chemical with properties similar to those of the substance being traced with which it is mixed homogeneously." [] synonym: "chemical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35206 name: isotopic tracer def: "A tracer which only differs in isotopic composition from the substance to be traced." [] synonym: "isotopic tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35207 name: radioactive tracer def: "A tracer containing a radioactive label." [] synonym: "radioactive tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35211 name: radioactive label synonym: "radioactive label" EXACT IUPAC_NAME [IUPAC:] relationship: is_part_of CHEBI:35207 is_a: CHEBI:35209 [Term] id: CHEBI:35208 name: physical tracer def: "A physical tracer is one that is attached by physical means to the object being traced." [] synonym: "physical tracer" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35204 [Term] id: CHEBI:35209 name: label def: "A marker, tag or indicator distinguishable by the observer but not by the system and used to identify a tracer." [] synonym: "label" EXACT IUPAC_NAME [IUPAC:] relationship: is_part_of CHEBI:35204 [Term] id: CHEBI:35210 name: spin label def: "A stable paramagnetic group that is attached to a part of a molecular entity whose microscopic environment is of interest and may be revealed by the electron spin resonance (ESR) spectroscopy." [] synonym: "spin label" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:35209 [Term] id: CHEBI:35226 name: spin probe def: "A stable paramagnetic molecular entity used to study the microscopic environment by the electron spin resonance (ESR) spectroscopy without covalent attachment to the molecular entity of interest." [] synonym: "spin probe" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33291 [Term] id: CHEBI:39442 name: fluorescent probe is_a: CHEBI:33291 [Term] id: CHEBI:47867 name: indicator is_a: CHEBI:33291 [Term] id: CHEBI:33292 name: fuel def: "An energy-rich substance that can be transformed with release of usable energy." [] is_a: CHEBI:33232 [Term] id: CHEBI:35230 name: fossil fuel def: "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth." [] synonym: "fossil fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 [Term] id: CHEBI:35231 name: nuclear fuel def: "Material containing fissile nuclides, which when placed in a reactor, enables a chain reaction to be achieved." [] synonym: "nuclear fuel" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:33292 [Term] id: CHEBI:33294 name: pharmaceutical def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." [] is_a: CHEBI:33232 [Term] id: CHEBI:23888 name: drug def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] synonym: "drugs" RELATED [ChEBI:] synonym: "medicine" RELATED [ChEBI:] is_a: CHEBI:33294 [Term] id: CHEBI:23084 name: cetraxates is_a: CHEBI:23888 [Term] id: CHEBI:17340 name: cetraxate alt_id: CHEBI:3563 alt_id: CHEBI:13957 alt_id: CHEBI:23082 synonym: "3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:] synonym: "3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" RELATED [IUPAC:] synonym: "p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate" RELATED [ChemIDplus:] synonym: "trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid" RELATED [ChemIDplus:] synonym: "Cetraxate" EXACT [KEGG COMPOUND:] synonym: "cetraxate" EXACT [IntEnz:] synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:] synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(O)=O)cc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-/f/h19H" RELATED InChI [ChEBI:] xref: ChemIDplus:2820321 "Beilstein Registry Number" xref: KEGG COMPOUND:C01564 "KEGG COMPOUND" xref: ChemIDplus:34675-84-8 "CAS Registry Number" is_a: CHEBI:23084 [Term] id: CHEBI:35441 name: antiinfective drug def: "A substance used in the prophylaxis or therapy of infectious diseases." [] synonym: "anti-infective agents" RELATED [ChEBI:] synonym: "anti-infective drugs" RELATED [ChEBI:] synonym: "antiinfective agent" RELATED [ChEBI:] synonym: "antiinfective agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35442 name: antiparasitic drug def: "A drug used to treat or prevent parasitic infections." [] synonym: "antiparasitic drugs" RELATED [ChEBI:] synonym: "antiparasitics" RELATED [ChEBI:] synonym: "parasiticides" RELATED [ChEBI:] is_a: CHEBI:35441 [Term] id: CHEBI:35443 name: anthelminthic drug def: "Substance intended to kill parasitic worms (helminths)." [] synonym: "anthelminthic" EXACT IUPAC_NAME [IUPAC:] synonym: "anthelmintic" RELATED [IUPAC:] synonym: "anthelmintics" RELATED [ChEBI:] synonym: "antihelminth" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:35684 name: antiplatyhelmintic drug def: "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals." [] synonym: "antiplatyhelmintic agent" RELATED [ChEBI:] synonym: "antiplatyhelmintic drugs" RELATED [ChEBI:] is_a: CHEBI:35443 [Term] id: CHEBI:38941 name: schistosomicide drug def: "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma." [] synonym: "antischistosoma" RELATED [ChEBI:] synonym: "antischistosomal drug" RELATED [ChEBI:] synonym: "schistosomicide drugs" RELATED [ChEBI:] synonym: "schistosomicides" RELATED [ChEBI:] is_a: CHEBI:35684 [Term] id: CHEBI:35820 name: antiprotozoal drug def: "A drug used to treat or prevent protozoal infections." [] synonym: "antiprotozoal agent" RELATED [ChEBI:] synonym: "antiprotozoal drugs" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:35818 name: coccidiostat def: "An agent useful in the treatment or prevention of coccidiosis in man or animals." [] synonym: "anticoccidial agent" RELATED [ChEBI:] synonym: "coccidiostats" RELATED [ChEBI:] is_a: CHEBI:35820 [Term] id: CHEBI:36335 name: trypanocidal drug is_a: CHEBI:35820 [Term] id: CHEBI:38068 name: antimalarial def: "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human." [] synonym: "antimalarials" RELATED [ChEBI:] is_a: CHEBI:35820 [Term] id: CHEBI:38956 name: ectoparasiticide synonym: "ectoparasiticides" RELATED [ChEBI:] is_a: CHEBI:35442 [Term] id: CHEBI:48218 name: antiseptic drug is_a: CHEBI:35441 [Term] id: CHEBI:35470 name: central nervous system drug def: "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system." [] synonym: "CNS agent" RELATED [ChEBI:] synonym: "CNS drugs" RELATED [ChEBI:] synonym: "central nervous system agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35337 name: central nervous system stimulant synonym: "CNS stimulant" RELATED [ChEBI:] synonym: "analeptic" RELATED [ChEBI:] synonym: "analeptic agent" RELATED [ChEBI:] synonym: "analeptic drug" RELATED [ChEBI:] synonym: "analeptics" RELATED [ChEBI:] synonym: "central nervous system stimulant" EXACT [ChEBI:] synonym: "central stimulant" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35471 name: psychotropic drug def: "A loosely defined grouping of drugs that have effects on psychological function." [] synonym: "psychoactive agent" RELATED [ChEBI:] synonym: "psychoactive drugs" RELATED [ChEBI:] synonym: "psychopharmaceuticals" RELATED [ChEBI:] synonym: "psychotropic drugs" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35469 name: antidepressant def: "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions." [] synonym: "antidepressant drugs" RELATED [ChEBI:] synonym: "antidepressants" RELATED [ChEBI:] synonym: "thymoanaleptics" RELATED [ChEBI:] synonym: "thymoleptic drugs" RELATED [ChEBI:] synonym: "thymoleptics" RELATED [ChEBI:] is_a: CHEBI:35471 [Term] id: CHEBI:36809 name: tricyclic antidepressant synonym: "tricyclic antidepressant drugs" RELATED [ChEBI:] synonym: "tricyclic antidepressants" RELATED [ChEBI:] synonym: "tricyclic antidepressive agents" RELATED [ChEBI:] is_a: CHEBI:35469 [Term] id: CHEBI:31780 name: lofepramine hydrochloride synonym: "1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)ethan-1-one monohydrochloride" RELATED [ChemIDplus:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone hydrochloride" EXACT IUPAC_NAME [IUPAC:] synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride" RELATED [ChEBI:] synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" RELATED [ChemIDplus:] synonym: "Gamonil" RELATED [ChemIDplus:] synonym: "Lofepramine hydrochloride" EXACT [ChemIDplus:] synonym: "clopepramine hydrochloride" RELATED [ChemIDplus:] synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "Cl[H].CN(CCCN1c2ccccc2CCc3ccccc13)CC(=O)c4ccc(Cl)cc4" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H" RELATED InChI [ChEBI:] xref: ChemIDplus:26786-32-3 "CAS Registry Number" xref: Beilstein:6555366 "Beilstein Registry Number" xref: KEGG DRUG:D01285 "KEGG DRUG" is_a: CHEBI:36809 [Term] id: CHEBI:7640 name: nortriptyline synonym: "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "Ateben" RELATED [ChemIDplus:] synonym: "Avantyl" RELATED [ChemIDplus:] synonym: "Aventyl" RELATED [ChemIDplus:] synonym: "Noritren" RELATED [ChemIDplus:] synonym: "Nortriptyline" EXACT [KEGG COMPOUND:] synonym: "Psychostyl" RELATED [NIST Chemistry WebBook:] synonym: "Sensaval" RELATED [ChemIDplus:] synonym: "demethylamitriptyline" RELATED [ChemIDplus:] synonym: "desmethylamitriptyline" RELATED [ChemIDplus:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCC\\C=C1/c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2216786 "Beilstein Registry Number" xref: ChemIDplus:72-69-5 "CAS Registry Number" xref: KEGG COMPOUND:72-69-5 "CAS Registry Number" xref: NIST Chemistry WebBook:72-69-5 "CAS Registry Number" xref: KEGG COMPOUND:C07274 "KEGG COMPOUND" is_a: CHEBI:36809 [Term] id: CHEBI:8597 name: protriptyline synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:] synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene" RELATED [NIST Chemistry WebBook:] synonym: "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene" RELATED [ChemIDplus:] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine" RELATED [NIST Chemistry WebBook:] synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine" RELATED [NIST Chemistry WebBook:] synonym: "Protriptyline" EXACT [KEGG COMPOUND:] synonym: "amimetilina" RELATED [ChemIDplus:] synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:] synonym: "CNCCCC1c2ccccc2C=Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3" RELATED InChI [ChEBI:] xref: ChemIDplus:2217411 "Beilstein Registry Number" xref: ChemIDplus:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:438-60-8 "CAS Registry Number" xref: NIST Chemistry WebBook:438-60-8 "CAS Registry Number" xref: KEGG COMPOUND:C07408 "KEGG COMPOUND" is_a: CHEBI:36809 relationship: is_part_of CHEBI:8598 [Term] id: CHEBI:8598 name: protriptyline hydrochloride synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "Concordin" RELATED [ChemIDplus:] synonym: "MK-240" RELATED [ChemIDplus:] synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:] synonym: "Triptil" RELATED [ChemIDplus:] synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:] synonym: "C19H22ClN" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H/fC19H22N.Cl/h20H;1h/q+1;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:1225-55-4 "CAS Registry Number" xref: Beilstein:6248587 "Beilstein Registry Number" xref: KEGG DRUG:D00484 "KEGG DRUG" is_a: CHEBI:36809 [Term] id: CHEBI:35030 name: trimipramine maleate synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)" RELATED [ChemIDplus:] synonym: "5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)" RELATED [ChemIDplus:] synonym: "5-[3-(dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:] synonym: "Trimipramine maleate" EXACT [KEGG COMPOUND:] synonym: "C20H26N2.C4H4O4" RELATED FORMULA [KEGG COMPOUND:] synonym: "C24H30N2O4" RELATED FORMULA [ChEBI:] synonym: "[O-]C(=O)\\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc3ccccc13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/fC20H28N2.C4H2O4/h21-22H;/q+2;-2" RELATED InChI [ChEBI:] xref: ChemIDplus:521-78-8 "CAS Registry Number" xref: KEGG COMPOUND:521-78-8 "CAS Registry Number" xref: Beilstein:6038607 "Beilstein Registry Number" xref: KEGG COMPOUND:C14029 "KEGG COMPOUND" xref: KEGG DRUG:D02408 "KEGG DRUG" is_a: CHEBI:36809 [Term] id: CHEBI:35473 name: tranquilizing drug def: "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour." [] synonym: "ataractics" RELATED [ChEBI:] synonym: "tranquilising drug" RELATED [ChEBI:] synonym: "tranquilizing drugs" RELATED [ChEBI:] synonym: "tranquillising agent" RELATED [ChEBI:] synonym: "tranquillizing agents" RELATED [ChEBI:] is_a: CHEBI:35471 is_a: CHEBI:35488 [Term] id: CHEBI:35474 name: anxiolytic drug def: "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions." [] synonym: "anti-anxiety agents" RELATED [ChEBI:] synonym: "anti-anxiety drugs" RELATED [ChEBI:] synonym: "anxiolytic agents" RELATED [ChEBI:] synonym: "anxiolytics" RELATED [ChEBI:] synonym: "minor tranquilisers" RELATED [ChEBI:] synonym: "minor tranquilizers" RELATED [ChEBI:] synonym: "minor tranquilizing agents" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:35476 name: antipsychotic drug def: "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect." [] synonym: "Neuroleptikum" RELATED [ChEBI:] synonym: "antipsychotic agents" RELATED [ChEBI:] synonym: "antipsychotic drugs" RELATED [ChEBI:] synonym: "antipsychotics" RELATED [ChEBI:] synonym: "antipsychotiques" RELATED [ChEBI:] synonym: "grosser Tranquilizer" RELATED [ChEBI:] synonym: "major tranquilizers" RELATED [ChEBI:] synonym: "major tranquilizing agents" RELATED [ChEBI:] synonym: "neuroleptic" RELATED [ChEBI:] synonym: "neuroleptic agents" RELATED [ChEBI:] synonym: "neuroleptics" RELATED [ChEBI:] synonym: "neuroleptique" RELATED [ChEBI:] synonym: "neuroleptiques" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:37930 name: phenothiazine antipsychotic drug synonym: "phenothiazine antipsychotic drugs" RELATED [ChEBI:] synonym: "phenothiazine antipsychotics" RELATED [ChEBI:] synonym: "phenothiazine neuroleptics" RELATED [ChEBI:] is_a: CHEBI:35476 [Term] id: CHEBI:35477 name: antimanic drug def: "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders." [] synonym: "antimanic agent" RELATED [ChEBI:] synonym: "antimanic drugs" RELATED [ChEBI:] synonym: "antimanics" RELATED [ChEBI:] is_a: CHEBI:35473 [Term] id: CHEBI:35499 name: hallucinogen def: "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking." [] synonym: "hallucinogenic agents" RELATED [ChEBI:] synonym: "hallucinogenic drugs" RELATED [ChEBI:] synonym: "hallucinogens" RELATED [ChEBI:] synonym: "psychedelic agents" RELATED [ChEBI:] synonym: "psychedelics" RELATED [ChEBI:] is_a: CHEBI:35471 [Term] id: CHEBI:35488 name: central nervous system depressant def: "A loosely defined group of drugs that tend to reduce the activity of the central nervous system." [] synonym: "CNS depressants" RELATED [ChEBI:] synonym: "central nervous system depressants" RELATED [ChEBI:] is_a: CHEBI:35470 [Term] id: CHEBI:35623 name: anticonvulsant def: "A drug used to prevent seizures or reduce their severity." [] synonym: "Antiepileptika" RELATED [ChEBI:] synonym: "Antiepileptikum" RELATED [ChEBI:] synonym: "Antikonvulsiva" RELATED [ChEBI:] synonym: "Antikonvulsivum" RELATED [ChEBI:] synonym: "antiepileptique" RELATED [ChEBI:] synonym: "antiepileptiques" RELATED [ChEBI:] synonym: "anticonvulsants" RELATED [ChEBI:] synonym: "anticonvulsive agent" RELATED [ChEBI:] synonym: "antiepileptic" RELATED [ChEBI:] is_a: CHEBI:35488 [Term] id: CHEBI:35717 name: sedative drug is_a: CHEBI:35488 [Term] id: CHEBI:35472 name: anti-inflammatory drug def: "A substance that reduces or suppresses inflammation." [] synonym: "anti-inflammatory agent" RELATED [ChEBI:] synonym: "anti-inflammatory drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35475 name: non-steroidal anti-inflammatory drug def: "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins." [] synonym: "NSAID" RELATED [ChEBI:] synonym: "NSAIDs" RELATED [ChEBI:] synonym: "non-steroidal anti-inflammatory agent" RELATED [ChEBI:] synonym: "non-steroidal anti-inflammatory drugs" RELATED [ChEBI:] is_a: CHEBI:35472 is_a: CHEBI:35842 [Term] id: CHEBI:35480 name: analgesic def: "A compound capable of relieving pain without the loss of consciousness or without producing anaesthesia." [] is_a: CHEBI:23888 [Term] id: CHEBI:35481 name: non-narcotic analgesic def: "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors." [] is_a: CHEBI:35480 [Term] id: CHEBI:35482 name: opioid analgesic def: "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood." [] is_a: CHEBI:35480 [Term] id: CHEBI:35493 name: antipyretic def: "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever." [] is_a: CHEBI:23888 [Term] id: CHEBI:35498 name: diuretic def: "An agent that promotes the excretion of urine through its effects on kidney function." [] synonym: "diuretics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35523 name: bronchodilator agent def: "An agent that causes an increase in the expansion of a bronchus or bronchial tubes." [] synonym: "bronchodilator" RELATED [ChEBI:] synonym: "bronchodilator agents" RELATED [ChEBI:] synonym: "broncholytic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35524 name: sympathomimetic agent def: "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters." [] synonym: "sympathomimetic" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35526 name: hypoglycemic drug def: "A drug which lowers the blood glucose level." [] synonym: "antidiabetic" RELATED [ChEBI:] synonym: "hypoglycemic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35554 name: cardiovascular drug def: "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume." [] synonym: "cardiovascular agent" RELATED [ChEBI:] synonym: "cardiovascular drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38070 name: anti-arrhythmia drug def: "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres." [] is_a: CHEBI:35554 [Term] id: CHEBI:38147 name: cardiotonic drug def: "A drug that has a strengthening effect on the heart or that can increase cardiac output." [] synonym: "cardiotonic drugs" RELATED [ChEBI:] is_a: CHEBI:35554 [Term] id: CHEBI:35610 name: antineoplastic drug def: "A substance that inhibits or prevents the proliferation of neoplasms." [] synonym: "antineoplastic" RELATED [ChEBI:] synonym: "antineoplastic agents" RELATED [ChEBI:] synonym: "cytostatic" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:2437 name: acronycine def: "An alkaloid antineoplastic agent isolated from Acronychia baueri." [] synonym: "3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one" RELATED [NIST Chemistry WebBook:] synonym: "6-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one" EXACT IUPAC_NAME [IUPAC:] synonym: "Acronine" RELATED [KEGG COMPOUND:] synonym: "Acronycine" EXACT [KEGG COMPOUND:] synonym: "C20H19NO3" RELATED FORMULA [KEGG COMPOUND:] synonym: "COc1cc2OC(C)(C)C=Cc2c3N(C)c4ccccc4C(=O)c13" RELATED SMILES [ChEBI:] synonym: "InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3" RELATED InChI [ChEBI:] xref: Beilstein:312954 "Beilstein Registry Number" xref: ChemIDplus:7008-42-6 "CAS Registry Number" xref: KEGG COMPOUND:7008-42-6 "CAS Registry Number" xref: NIST Chemistry WebBook:7008-42-6 "CAS Registry Number" xref: KEGG COMPOUND:C10632 "KEGG COMPOUND" xref: KEGG DRUG:D02378 "KEGG DRUG" is_a: CHEBI:35610 [Term] id: CHEBI:35620 name: vasodilator agent def: "A drug used to cause dilation of the blood vessels." [] synonym: "vasodilator" RELATED [ChEBI:] synonym: "vasodilator agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35674 name: antihypertensive drug def: "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism." [] synonym: "antihypertensive" RELATED [ChEBI:] synonym: "antihypertensive agent" RELATED [ChEBI:] synonym: "antihypertensive drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35679 name: antilipemic drug def: "A substance used to treat hyperlipidemia (an excess of lipids in the blood)." [] synonym: "antihyperlipemic" RELATED [ChEBI:] synonym: "antilipemic" RELATED [ChEBI:] synonym: "antilipemic drugs" RELATED [ChEBI:] synonym: "hypolipidemic agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35821 name: anticholesteremic drug def: "A substance used to lower plasma cholesterol levels." [] synonym: "anticholesteremic" RELATED [ChEBI:] synonym: "anticholesteremic agent" RELATED [ChEBI:] synonym: "anticholesteremic drugs" RELATED [ChEBI:] synonym: "cholesterol inhibitor" RELATED [ChEBI:] synonym: "hypocholesteremic agent" RELATED [ChEBI:] is_a: CHEBI:35679 [Term] id: CHEBI:35705 name: immunosuppressive agent def: "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells." [] synonym: "immunosuppressant" RELATED [ChEBI:] synonym: "immunosuppressive agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35842 name: antirheumatic drug def: "A drug used to treat rheumatoid arthritis." [] synonym: "anti-rheumatic drugs" RELATED [ChEBI:] synonym: "antirheumatic agent" RELATED [ChEBI:] synonym: "antirheumatic drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35845 name: gout suppressant def: "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout." [] synonym: "gout suppressants" RELATED [ChEBI:] is_a: CHEBI:35842 [Term] id: CHEBI:35841 name: uricosuric drug def: "A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma." [] synonym: "uricosuric agent" RELATED [ChEBI:] synonym: "uricosuric drugs" RELATED [ChEBI:] is_a: CHEBI:35846 is_a: CHEBI:35845 [Term] id: CHEBI:35846 name: renal agent def: "A drug used for its effect on the kidneys' regulation of body fluid composition and volume." [] synonym: "renal agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35942 name: neurotransmitter agent def: "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function." [] synonym: "neurotransmitter agents" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:37957 name: histaminergic drug def: "Drugs used for their actions on histaminergic systems." [] synonym: "histamine agents" RELATED [ChEBI:] synonym: "histamine drugs" RELATED [ChEBI:] synonym: "histaminergic agent" RELATED [ChEBI:] synonym: "histaminergic agents" RELATED [ChEBI:] synonym: "histaminergic drugs" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:35678 name: histamine agonist def: "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically." [] synonym: "histamine agonists" RELATED [ChEBI:] is_a: CHEBI:37957 [Term] id: CHEBI:37956 name: histamine antagonist def: "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists." [] synonym: "antihistamine" RELATED [ChEBI:] synonym: "antihistamines" RELATED [ChEBI:] synonym: "antihistaminics" RELATED [ChEBI:] synonym: "histamine receptor blocker" RELATED [ChEBI:] synonym: "histamine receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37957 [Term] id: CHEBI:37955 name: H1-receptor antagonist def: "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "H1 antihistaminics" RELATED [ChEBI:] synonym: "H1 receptor antagonists" RELATED [IUPHAR:] synonym: "H1 receptor blockaders" RELATED [ChEBI:] synonym: "H1-receptor antagonists" RELATED [ChEBI:] synonym: "H1-receptor blocker" RELATED [ChEBI:] synonym: "H1-receptor blockers" RELATED [ChEBI:] synonym: "classical antihistamines" RELATED [ChEBI:] synonym: "classical antihistaminics" RELATED [ChEBI:] is_a: CHEBI:37956 [Term] id: CHEBI:37961 name: H2-receptor antagonist def: "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine." [] synonym: "H2 receptor antagonists" RELATED [IUPHAR:] synonym: "H2 receptor blockaders" RELATED [ChEBI:] synonym: "H2-receptor blocker" RELATED [ChEBI:] synonym: "H2-receptor blockers" RELATED [ChEBI:] is_a: CHEBI:37956 [Term] id: CHEBI:37962 name: adrenergic drug def: "Any of the drugs that act on adrenergic receptors or affect the life cycle of adrenergic transmitters." [] synonym: "adrenergic agents" RELATED [ChEBI:] synonym: "adrenergic drugs" RELATED [ChEBI:] synonym: "adrenergic neuron agents" RELATED [ChEBI:] synonym: "adrenergics" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:37886 name: adrenergic agonist def: "An agent that selectively binds to and activates adrenergic receptors." [] synonym: "adrenergic agonists" RELATED [ChEBI:] synonym: "adrenergic receptor agonist" RELATED [ChEBI:] synonym: "adrenoceptor agonists" RELATED [IUPHAR:] synonym: "adrenomimetic" RELATED [ChEBI:] synonym: "adrenomimetics" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35569 name: alpha-adrenergic agonist def: "An agent that selectively binds to and activates alpha-adrenergic receptors." [] synonym: "alpha-adrenergic agonists" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor agonist" RELATED [ChEBI:] synonym: "alpha-adrenoceptor agonists" RELATED [IUPHAR:] is_a: CHEBI:37886 is_a: CHEBI:48539 [Term] id: CHEBI:35522 name: beta-adrenergic agonist def: "An agent that selectively binds to and activates beta-adrenergic receptors." [] synonym: "beta-adrenergic agonists" RELATED [ChEBI:] synonym: "beta-adrenergic receptor agonist" RELATED [ChEBI:] synonym: "beta-adrenoceptor agonists" RELATED [IUPHAR:] is_a: CHEBI:37886 is_a: CHEBI:48540 [Term] id: CHEBI:37887 name: adrenergic antagonist def: "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists." [] synonym: "adrenergic antagonists" RELATED [ChEBI:] synonym: "adrenergic blockaders" RELATED [ChEBI:] synonym: "adrenergic blocker" RELATED [ChEBI:] synonym: "adrenergic blockers" RELATED [ChEBI:] synonym: "adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37962 [Term] id: CHEBI:35530 name: beta-adrenergic antagonist def: "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety." [] synonym: "beta-adrenergic antagonists" RELATED [ChEBI:] synonym: "beta-adrenergic blocker" RELATED [ChEBI:] synonym: "beta-adrenergic blockers" RELATED [ChEBI:] synonym: "beta-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "beta-adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37887 is_a: CHEBI:48540 [Term] id: CHEBI:37890 name: alpha-adrenergic antagonist def: "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma." [] synonym: "alpha-adrenergic antagonists" RELATED [ChEBI:] synonym: "alpha-adrenergic blocker" RELATED [ChEBI:] synonym: "alpha-adrenergic blockers" RELATED [ChEBI:] synonym: "alpha-adrenergic receptor blockaders" RELATED [ChEBI:] synonym: "alpha-adrenoceptor antagonists" RELATED [IUPHAR:] is_a: CHEBI:37887 is_a: CHEBI:48539 [Term] id: CHEBI:5862 name: Idazoxan is_a: CHEBI:37890 [Term] id: CHEBI:48539 name: alpha-adrenergic drug def: "Any of the drugs that act on alpha-adrenergic receptors." [] synonym: "alpha-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:48540 name: beta-adrenergic drug def: "Any of the drugs that act on beta-adrenergic receptors." [] synonym: "beta-adrenergic drugs" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:35640 name: adrenergic uptake inhibitor def: "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin." [] synonym: "adrenergic uptake inhibitors" RELATED [ChEBI:] is_a: CHEBI:37962 [Term] id: CHEBI:38323 name: cholinergic drug def: "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons." [] synonym: "cholinergic agent" RELATED [ChEBI:] synonym: "cholinergic drugs" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:38324 name: cholinergic agonist def: "Any drug that binds to and activates cholinergic receptors." [] synonym: "acetylcholine agonist" RELATED [ChEBI:] synonym: "acetylcholine agonists" RELATED [ChEBI:] synonym: "acetylcholine receptor agonist" RELATED [IUPHAR:] synonym: "cholinergic agonists" RELATED [ChEBI:] synonym: "cholinomimetic" RELATED [ChEBI:] synonym: "cholinomimetics" RELATED [ChEBI:] is_a: CHEBI:38323 [Term] id: CHEBI:38325 name: muscarinic agonist def: "Any drug that binds to and activates a muscarinic cholinergic receptor." [] synonym: "muscarinic acetylcholine receptor agonist" RELATED [ChEBI:] synonym: "muscarinic agonists" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonist" RELATED [ChEBI:] synonym: "muscarinic cholinergic agonists" RELATED [ChEBI:] is_a: CHEBI:38324 [Term] id: CHEBI:47958 name: nicotinic agonist def: "Any drug that binds to and activates a nicotinic cholinergic receptor." [] synonym: "muscarinic agonists" RELATED [ChEBI:] is_a: CHEBI:38324 [Term] id: CHEBI:48873 name: cholinergic antagonist def: "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists." [] synonym: "Anticholinergika" RELATED [ChEBI:] synonym: "Anticholinergikum" RELATED [ChEBI:] synonym: "acetylcholine antagonists" RELATED [ChEBI:] synonym: "acetylcholine receptor antagonist" RELATED [IUPHAR:] synonym: "agent anticholinergique" RELATED [ChEBI:] synonym: "agente anticolinergico" RELATED [ChEBI:] synonym: "agentes anticolinergicos" RELATED [ChEBI:] synonym: "anticholinergic agents" RELATED [ChEBI:] synonym: "anticholinergics" RELATED [ChEBI:] synonym: "anticholinergiques" RELATED [ChEBI:] synonym: "anticolinergicos" RELATED [ChEBI:] synonym: "cholinergic-blocking agents" RELATED [ChEBI:] is_a: CHEBI:38323 [Term] id: CHEBI:48876 name: muscarinic antagonist def: "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists." [] synonym: "Antimuskarinika" RELATED [ChEBI:] synonym: "Antimuskarinikum" RELATED [ChEBI:] synonym: "agente antimuscarinico" RELATED [ChEBI:] synonym: "agentes antimuscarinicos" RELATED [ChEBI:] synonym: "agents antimuscariniques" RELATED [ChEBI:] synonym: "antimuscarinicos" RELATED [ChEBI:] synonym: "antimuscarinic agents" RELATED [ChEBI:] synonym: "muscarinic acetylcholine receptor antagonist" RELATED [ChEBI:] synonym: "muscarinic antagonists" RELATED [ChEBI:] is_a: CHEBI:48873 [Term] id: CHEBI:48878 name: nicotinic antagonist is_a: CHEBI:48873 [Term] id: CHEBI:48278 name: serotonergic drug synonym: "serotonergic agents" RELATED [ChEBI:] synonym: "serotonergic drugs" RELATED [ChEBI:] synonym: "serotonin drugs" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:35941 name: serotonergic agonist def: "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders." [] synonym: "5-HT agonist" RELATED [ChEBI:] synonym: "5-hydroxytryptamine agonist" RELATED [ChEBI:] synonym: "serotonergic agonists" RELATED [ChEBI:] synonym: "serotonin agonist" RELATED [ChEBI:] synonym: "serotonin agonists" RELATED [ChEBI:] is_a: CHEBI:48278 [Term] id: CHEBI:48279 name: serotonergic antagonist def: "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists." [] synonym: "5-HT antagonists" RELATED [ChEBI:] synonym: "5-hydroxytryptamine antagonists" RELATED [ChEBI:] synonym: "antiserotonergic agents" RELATED [ChEBI:] synonym: "serotonin antagonists" RELATED [ChEBI:] synonym: "serotonin blockaders" RELATED [ChEBI:] is_a: CHEBI:48278 [Term] id: CHEBI:48560 name: dopaminergic agent def: "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons." [] synonym: "dopamine agent" RELATED [ChEBI:] synonym: "dopamine agents" RELATED [ChEBI:] synonym: "dopamine drug" RELATED [ChEBI:] synonym: "dopamine drugs" RELATED [ChEBI:] synonym: "dopaminergic agents" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:48561 name: dopaminergic antagonist def: "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists." [] synonym: "dopamine antagonist" RELATED [ChEBI:] synonym: "dopamine blocker" RELATED [ChEBI:] synonym: "dopamine receptor antagonist" RELATED [ChEBI:] synonym: "dopaminergic antagonists" RELATED [ChEBI:] is_a: CHEBI:48560 [Term] id: CHEBI:50103 name: excitatory amino acid agonist def: "An agent that binds to and activates excitatory amino acid receptors." [] synonym: "excitatory amino acid agonists" RELATED [ChEBI:] is_a: CHEBI:35942 [Term] id: CHEBI:50136 name: mu-opioid agonist is_a: CHEBI:35942 [Term] id: CHEBI:50137 name: mu-opioid receptor antagonist is_a: CHEBI:35942 [Term] id: CHEBI:36063 name: oxytocic def: "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients)." [] synonym: "oxytocic" EXACT [ChEBI:] synonym: "oxytocic agents" RELATED [ChEBI:] synonym: "oxytocic drugs" RELATED [ChEBI:] synonym: "uterine stimulants" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:36710 name: interferon inducer def: "An agent that promotes the production and release of interferons." [] synonym: "interferon inducers" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38867 name: anaesthetic def: "Substance which produces loss of feeling or sensation." [] synonym: "Anaesthetika" RELATED [ChEBI:] synonym: "Anaesthetikum" RELATED [ChEBI:] synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "anaesthetics" RELATED [ChEBI:] synonym: "anesthetic agent" RELATED [ChEBI:] synonym: "anesthetic drug" RELATED [ChEBI:] synonym: "anesthetics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:38869 name: general anaesthetic def: "Substance that produces loss of consciousness." [] synonym: "Allgemeinanaesthetika" RELATED [ChEBI:] synonym: "Allgemeinanaesthetikum" RELATED [ChEBI:] synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "general anaesthetics" RELATED [ChEBI:] synonym: "general anesthetics" RELATED [ChEBI:] is_a: CHEBI:38867 [Term] id: CHEBI:38870 name: inhalation anaesthetic synonym: "Inhalationsanaesthetika" RELATED [ChEBI:] synonym: "Inhalationsanaesthetikum" RELATED [ChEBI:] synonym: "Inhalationsnarkotika" RELATED [ChEBI:] synonym: "Inhalationsnarkotikum" RELATED [ChEBI:] synonym: "anesthetic gases" RELATED [ChEBI:] synonym: "inhalation anesthetics" RELATED [ChEBI:] is_a: CHEBI:38869 [Term] id: CHEBI:4445 name: desflurane synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [ChemIDplus:] synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" RELATED [NIST Chemistry WebBook:] synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "Desflurane" EXACT [KEGG COMPOUND:] synonym: "Suprane" RELATED [ChemIDplus:] synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [KEGG COMPOUND:] synonym: "FC(F)OC(F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" RELATED InChI [ChEBI:] xref: ChemIDplus:57041-67-5 "CAS Registry Number" xref: KEGG COMPOUND:57041-67-5 "CAS Registry Number" xref: NIST Chemistry WebBook:57041-67-5 "CAS Registry Number" xref: Beilstein:7286887 "Beilstein Registry Number" xref: KEGG COMPOUND:C07519 "KEGG COMPOUND" is_a: CHEBI:38870 [Term] id: CHEBI:38874 name: (R)-desflurane synonym: "(2R)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoromethyl (1R)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)O[C@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" RELATED InChI [ChEBI:] xref: Beilstein:6367676 "Beilstein Registry Number" is_a: CHEBI:4445 relationship: is_enantiomer_of CHEBI:38875 [Term] id: CHEBI:38875 name: (S)-desflurane synonym: "(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:] synonym: "difluoromethyl (1S)-1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC:] synonym: "C3H2F6O" RELATED FORMULA [ChEBI:] synonym: "FC(F)O[C@@H](F)C(F)(F)F" RELATED SMILES [ChEBI:] synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1" RELATED InChI [ChEBI:] xref: Beilstein:6367675 "Beilstein Registry Number" is_a: CHEBI:4445 relationship: is_enantiomer_of CHEBI:38874 [Term] id: CHEBI:38877 name: intravenous anaesthetic synonym: "i.v.-Anaesthetika" RELATED [ChEBI:] synonym: "i.v.-Anaesthetikum" RELATED [ChEBI:] synonym: "intravenous anesthetics" RELATED [ChEBI:] is_a: CHEBI:38869 [Term] id: CHEBI:36333 name: local anaesthetic def: "A drug that reversibly inhibits the propagation of signals along nerves. When it is used on specific nerve pathways, effects such as analgesia and paralysis can be achieved." [] synonym: "Lokalanaesthetikum" RELATED [ChEBI:] synonym: "anesthesique local" RELATED [ChEBI:] synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC:] synonym: "local anaesthetics" RELATED [ChEBI:] synonym: "local anesthetics" RELATED [ChEBI:] is_a: CHEBI:38867 [Term] id: CHEBI:48425 name: topical anaesthetic is_a: CHEBI:36333 [Term] id: CHEBI:39456 name: antiglaucoma drug is_a: CHEBI:23888 [Term] id: CHEBI:6384 name: latanoprost synonym: "PhXA 41" RELATED [ChemIDplus:] synonym: "Xalatan" RELATED [ChemIDplus:] synonym: "isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:] synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate" RELATED [ChemIDplus:] synonym: "propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate" RELATED [IUPAC:] synonym: "C26H40O5" RELATED FORMULA [KEGG DRUG:] synonym: "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2" RELATED SMILES [ChEBI:] synonym: "InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1" RELATED InChI [ChEBI:] xref: ChemIDplus:130209-82-4 "CAS Registry Number" xref: Beilstein:5912370 "Beilstein Registry Number" xref: KEGG DRUG:D00356 "KEGG DRUG" is_a: CHEBI:39456 [Term] id: CHEBI:47868 name: photosensitizing agent is_a: CHEBI:23888 [Term] id: CHEBI:48407 name: antiparkinson drug def: "A drug used in the treatment of Parkinson's disease." [] synonym: "antiparkinson agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48422 name: angiogenesis inhibitor is_a: CHEBI:23888 [Term] id: CHEBI:48525 name: calcimimetic def: "A drug that it mimics the action of calcium on tissues." [] synonym: "calcimimetics" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48676 name: fibrin modulating drug def: "A drug that affects the function of fibrin in blood coagulation." [] synonym: "fibrin modulating agent" RELATED [ChEBI:] synonym: "fibrin modulating agents" RELATED [ChEBI:] synonym: "fibrin modulating drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:48675 name: antifibrinolytic drug def: "A drug that prevent fibrinolysis or lysis of a blood clot or thrombus." [] synonym: "antifibrinolytic agent" RELATED [ChEBI:] synonym: "antifibrinolytic agents" RELATED [ChEBI:] synonym: "antifibrinolytic drugs" RELATED [ChEBI:] is_a: CHEBI:48676 [Term] id: CHEBI:49020 name: hormone antagonist def: "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] synonym: "hormone antagonists" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:35497 name: androgen antagonist def: "A compound which inhibits or antagonises the biosynthesis or actions of androgens." [] synonym: "antiandrogen" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:49023 name: prostaglandin antagonist def: "A compound that inhibits the action of prostaglandins." [] synonym: "prostaglandin inhibitor" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:49159 name: leukotriene antagonist def: "A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level." [] synonym: "LTRA" RELATED [DrugBank:] synonym: "leukotriene antagonists" RELATED [ChEBI:] synonym: "leukotriene receptor antagonist" RELATED [ChEBI:] synonym: "leukotriene receptor antagonists" RELATED [ChEBI:] is_a: CHEBI:49020 [Term] id: CHEBI:49110 name: peripheral nervous system drug def: "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system." [] synonym: "peripheral nervous system agent" RELATED [ChEBI:] synonym: "peripheral nervous system drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:49167 name: anti-asthmatic drug def: "A drug used to treat asthma." [] synonym: "anti-asthmatic agent" RELATED [ChEBI:] synonym: "anti-asthmatic agents" RELATED [ChEBI:] synonym: "anti-asthmatic drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:49201 name: anti-ulcer drug def: "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract." [] synonym: "anti-ulcer agent" RELATED [ChEBI:] synonym: "anti-ulcer agents" RELATED [ChEBI:] synonym: "anti-ulcer drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:49323 name: contraceptive drug def: "A chemical substance that prevents or reduces the probability of conception." [] synonym: "contraceptive agent" RELATED [ChEBI:] synonym: "contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:49324 name: female contraceptive drug def: "A chemical substance or agent with contraceptive activity in females." [] synonym: "female contraceptive agent" RELATED [ChEBI:] synonym: "female contraceptive drugs" RELATED [ChEBI:] is_a: CHEBI:49323 [Term] id: CHEBI:49325 name: oral contraceptive def: "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy." [] synonym: "oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49324 [Term] id: CHEBI:49326 name: synthetic oral contraceptive def: "An oral contraceptive which owes its effectiveness to synthetic preparation." [] synonym: "synthetic oral contraceptives" RELATED [ChEBI:] is_a: CHEBI:49325 [Term] id: CHEBI:50141 name: bronchoconstrictor agent def: "A drug which causes a narrowing of the lumen of a bronchus or bronchiole." [] synonym: "bronchoconstrictor agents" RELATED [ChEBI:] synonym: "bronchoconstrictor drug" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50177 name: dermatologic drug def: "A drug used to treat or prevent skin disorders or for the routine care of skin." [] synonym: "dermatologic agent" RELATED [ChEBI:] synonym: "dermatologic drugs" RELATED [ChEBI:] synonym: "dermatological agent" RELATED [ChEBI:] is_a: CHEBI:23888 [Term] id: CHEBI:50176 name: keratolytic drug is_a: CHEBI:50177 [Term] id: CHEBI:50247 name: antidote is_a: CHEBI:23888 [Term] id: CHEBI:50248 name: hematologic agent is_a: CHEBI:23888 [Term] id: CHEBI:50249 name: anticoagulant is_a: CHEBI:50248 [Term] id: CHEBI:50267 name: protective agent is_a: CHEBI:23888 [Term] id: CHEBI:35232 name: radiopharmaceutical is_a: CHEBI:33294 [Term] id: CHEBI:38849 name: blood substitute def: "A substance that can carry oxygen to and carbon dioxide away from the tissues when introduced into the blood stream. Blood substitutes are used to replace hemoglobin in severe hemorrhage and also to perfuse isolated organs." [] synonym: "artificial blood" RELATED [ChEBI:] synonym: "blood substitutes" RELATED [ChEBI:] synonym: "oxygen carrier" RELATED [ChEBI:] is_a: CHEBI:33294 [Term] id: CHEBI:50266 name: prodrug is_a: CHEBI:33294 [Term] id: CHEBI:33295 name: diagnostic agent synonym: "diagnostic aid" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:37334 name: diagnostic imaging agent is_a: CHEBI:33295 [Term] id: CHEBI:37335 name: MRI contrast agent is_a: CHEBI:37334 [Term] id: CHEBI:37336 name: radioactive imaging agent is_a: CHEBI:37334 [Term] id: CHEBI:37337 name: ultrasound contrast agent is_a: CHEBI:37334 [Term] id: CHEBI:37338 name: radioopaque medium is_a: CHEBI:37334 [Term] id: CHEBI:35617 name: flavouring agent synonym: "flavouring agents" RELATED [ChEBI:] synonym: "food additive" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:37958 name: dye is_a: CHEBI:33232 [Term] id: CHEBI:37959 name: synthetic dye is_a: CHEBI:37958 [Term] id: CHEBI:37960 name: cyanine dye def: "Cyanine dyes are synthetic dyes with the general formula R2N[CH=CH]nCH=N(+)R2 <-> R2N(+)=CH[CH=CH]nNR2 (n is a small number) in which the nitrogen and part of the conjugated chain usually form part of a heterocyclic system, such as imidazole, pyridine, pyrrole, quinoline and thiazole." [] synonym: "Cyaninfarbstoff" RELATED [ChEBI:] synonym: "Zyaninfarbstoff" RELATED [ChEBI:] synonym: "cyanine dyes" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37959 [Term] id: CHEBI:37995 name: 4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChEBI:] synonym: "4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N2.HI/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/fC17H21N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Beilstein:7106569 "Beilstein Registry Number" is_a: CHEBI:37960 [Term] id: CHEBI:38003 name: 1,1'-diethyl-2,2'-cyanine halide synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium halide" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:37960 [Term] id: CHEBI:37993 name: 1,1'-diethyl-2,2'-cyanine iodide synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-diquinocyanine iodide" RELATED [ChemIDplus:] synonym: "1,1'-diethyl-2,2'-quinocyanine iodide" RELATED [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "diethylcyanine iodide" RELATED [ChemIDplus:] synonym: "pseudoisocyanine iodide" RELATED [ChemIDplus:] synonym: "C23H23IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C1C=Cc2ccccc2N1CC)c3ccc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: Beilstein:3819880 "Beilstein Registry Number" xref: ChemIDplus:977-96-8 "CAS Registry Number" is_a: CHEBI:38003 [Term] id: CHEBI:38004 name: 1,1'-diethyl-2,2'-cyanine chloride synonym: "1,1'-diethyl-2,2'-cyanine chloride" EXACT [ChemIDplus:] synonym: "1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium chloride" EXACT IUPAC_NAME [IUPAC:] synonym: "2,2'-quinocyanine chloride" RELATED [ChemIDplus:] synonym: "N,N'-diethylpseudoisocyanine chloride" RELATED [ChemIDplus:] synonym: "pseudoisocyanine chloride" RELATED [ChemIDplus:] synonym: "C23H23ClN2" RELATED FORMULA [ChEBI:] synonym: "[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c3ccc4ccccc4[n+]3CC" RELATED SMILES [ChEBI:] synonym: "InChI=1/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1/fC23H23N2.Cl/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:2402-42-8 "CAS Registry Number" xref: Beilstein:3581586 "Beilstein Registry Number" is_a: CHEBI:38003 [Term] id: CHEBI:38007 name: 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide synonym: "(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide" RELATED [ChemIDplus:] synonym: "2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" RELATED [ChemIDplus:] synonym: "2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:] synonym: "2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" RELATED [IUPAC:] synonym: "pinaflavol" RELATED [ChemIDplus:] synonym: "C17H21IN2" RELATED FORMULA [ChEBI:] synonym: "[I-].[H]C(=C([H])c1cccc[n+]1CC)c2ccc(cc2)N(C)C" RELATED SMILES [ChEBI:] synonym: "InChI=1/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1/fC17H21N2.I/h;1h/qm;-1" RELATED InChI [ChEBI:] xref: ChemIDplus:3785-01-1 "CAS Registry Number" xref: Beilstein:4169767 "Beilstein Registry Number" is_a: CHEBI:37960 [Term] id: CHEBI:46787 name: solvent def: "A liquid that is used to dissolve other substances (solutes) without any change in chemical composition." [] synonym: "Loesungsmittel" RELATED [ChEBI:] synonym: "solvant" RELATED [ChEBI:] synonym: "solvents" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:48354 name: polar solvent is_a: CHEBI:46787 [Term] id: CHEBI:48358 name: polar aprotic solvent is_a: CHEBI:48357 is_a: CHEBI:48354 [Term] id: CHEBI:48355 name: non-polar solvent is_a: CHEBI:46787 [Term] id: CHEBI:48357 name: aprotic solvent is_a: CHEBI:46787 [Term] id: CHEBI:48318 name: fragrance def: "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell." [] synonym: "Parfuem" RELATED [ChEBI:] synonym: "arome" RELATED [ChEBI:] synonym: "aroma" RELATED [ChEBI:] synonym: "essence" RELATED [ChEBI:] synonym: "parfum" RELATED [ChEBI:] synonym: "perfume" RELATED [ChEBI:] synonym: "scent" RELATED [ChEBI:] is_a: CHEBI:33232 [Term] id: CHEBI:48705 name: agonist is_a: CHEBI:33232 [Term] id: CHEBI:48706 name: antagonist is_a: CHEBI:33232 [Term] id: CHEBI:36342 name: subatomic particle def: "A particle smaller than an atom." [] synonym: "subatomic particles" RELATED [ChEBI:] relationship: is_part_of CHEBI:23091 [Term] id: CHEBI:33233 name: fundamental particle def: "A particle not known to have substructure." [] synonym: "elementary particle" EXACT IUPAC_NAME [IUPAC:] synonym: "elementary particles" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:36338 name: lepton def: "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin)." [] synonym: "leptons" RELATED [ChEBI:] is_a: CHEBI:33233 is_a: CHEBI:36340 [Term] id: CHEBI:36352 name: neutrino def: "An elementary particle of spin 1/2, zero electric charge and negligible rest mass. Three known types (flavors) of neutrino are electron neutrino, muon neutrino and tau neutrino, named after their charged partner leptons. The term "neutrino" has been coined by Enrico Fermi." [] synonym: "nu" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:30223 name: electron neutrino synonym: "nue" RELATED [ChEBI:] synonym: "electron neutrino" EXACT [IUPAC:] synonym: "neutrino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36352 [Term] id: CHEBI:36353 name: muon neutrino synonym: "numu" RELATED [ChEBI:] synonym: "muon neutrino" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36352 [Term] id: CHEBI:36354 name: tau neutrino synonym: "nutau" RELATED [ChEBI:] synonym: "tau-neutrino" RELATED [ChEBI:] is_a: CHEBI:36352 [Term] id: CHEBI:36355 name: tau lepton def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 1777.05 MeV." [] synonym: "tau" RELATED [ChEBI:] synonym: "tau-lepton" RELATED [ChEBI:] synonym: "tau" RELATED [ChEBI:] synonym: "tauon" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:36356 name: muon def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.113428913(17) u, or 105.658389(34) MeV." [] synonym: "mu(-)" RELATED [IUPAC:] synonym: "Mueon" RELATED [ChEBI:] synonym: "My-Teilchen" RELATED [ChEBI:] synonym: "Myon" RELATED [ChEBI:] synonym: "muon" EXACT IUPAC_NAME [IUPAC:] synonym: "negative muon" RELATED [ChEBI:] is_a: CHEBI:36338 [Term] id: CHEBI:36346 name: quark def: "Quarks comprise one of two classes of the fundamental particles. Quarks possess fractional electric charges and are not observed in free state. The word "quark" first appears in James Joyce's Finnegans Wake and has been chosen by Murray Gell-Mann as a name for fundamental building blocks of particles." [] synonym: "quarks" RELATED [ChEBI:] is_a: CHEBI:36340 is_a: CHEBI:33233 [Term] id: CHEBI:36366 name: up quark def: "A first-generation quark with a charge of +2/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "u" RELATED [ChEBI:] synonym: "u-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36367 name: down quark def: "A first-generation quark with a charge of -1/3. The up and down quarks are the fundamental constituents of the nucleons." [] synonym: "d" RELATED [ChEBI:] synonym: "d-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36368 name: strange quark def: "A second-generation quark with a charge of -1/3 and a strangeness of -1." [] synonym: "s" RELATED [ChEBI:] synonym: "s-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36369 name: charm quark def: "A second-generation quark with a charge of +2/3." [] synonym: "c" RELATED [ChEBI:] synonym: "c-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36370 name: bottom quark def: "A third-generation quark with a charge of -1/3." [] synonym: "b" RELATED [ChEBI:] synonym: "b-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36371 name: top quark def: "A third-generation quark with a charge of +2/3." [] synonym: "t" RELATED [ChEBI:] synonym: "t-quark" RELATED [ChEBI:] is_a: CHEBI:36346 [Term] id: CHEBI:36343 name: composite particle def: "A subatomic particle known to have substructure (i.e. consisting of smaller particles)." [] synonym: "composite particles" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:36344 name: hadron def: "Hadron is a subatomic particle which experiences the strong force." [] synonym: "hadrons" RELATED [ChEBI:] is_a: CHEBI:36343 [Term] id: CHEBI:36339 name: baryon def: "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy)." [] synonym: "baryons" RELATED [ChEBI:] is_a: CHEBI:36344 is_a: CHEBI:36340 [Term] id: CHEBI:36365 name: hyperon def: "A baryon which contain one or more strange quarks. Hyperons are short-lived and heavier than nucleons." [] synonym: "hyperons" RELATED [ChEBI:] is_a: CHEBI:36339 [Term] id: CHEBI:36375 name: Delta baryon is_a: CHEBI:36365 [Term] id: CHEBI:36345 name: meson def: "A hadron with zero or integer spin; a strongly interacting boson. The term is derived from the Greek muepsilonsigmaomicronsigma (medium, middle)." [] synonym: "mesons" RELATED [ChEBI:] is_a: CHEBI:36344 is_a: CHEBI:36341 [Term] id: CHEBI:36348 name: pi meson def: "The collective name for zero-spin mesons pi(+), pi(-) and pi(0)." [] synonym: "pi-meson" RELATED [ChEBI:] synonym: "pi meson" EXACT [ChEBI:] synonym: "pion" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36345 [Term] id: CHEBI:36349 name: pi(+) meson def: "A subatomic particle of charge number +1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "pi(+)" RELATED [ChEBI:] synonym: "positive pion" RELATED [ChEBI:] is_a: CHEBI:36348 [Term] id: CHEBI:36350 name: pi(-) meson def: "A subatomic particle of charge number -1, zero spin and rest mass of 0.1498323(8) u, or 139.5679(7) MeV." [] synonym: "pi(-)" RELATED [IUPAC:] synonym: "negative pion" RELATED [ChEBI:] is_a: CHEBI:36348 [Term] id: CHEBI:36351 name: pi(0) meson def: "A subatomic particle of zero charge, zero spin and rest mass of 0.1449008(9) u, or 134.9743(8) MeV." [] synonym: "pi(0)" RELATED [IUPAC:] synonym: "neutral pion" RELATED [ChEBI:] is_a: CHEBI:36348 [Term] id: CHEBI:36340 name: fermion def: "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi." [] synonym: "fermion" EXACT IUPAC_NAME [IUPAC:] synonym: "fermions" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:36341 name: boson def: "Particle of integer spin quantum number following Bose-Einstein statistics. Bosons are named after Satyendra Nath Bose." [] synonym: "boson" EXACT IUPAC_NAME [IUPAC:] synonym: "bosons" RELATED [ChEBI:] is_a: CHEBI:36342 [Term] id: CHEBI:30212 name: photon alt_id: CHEBI:14383 alt_id: CHEBI:10581 def: "Particle of zero charge, zero rest mass, spin quantum number 1, energy hnu and momentum hnu/c (h is the Planck constant, nu the frequency of radiation and c the speed of light), carrier of electromagnetic force." [] synonym: "gamma" RELATED [IUPAC:] synonym: "hnu" RELATED [IUPAC:] synonym: "Lichtquant" RELATED [ChEBI:] synonym: "foton" RELATED [ChEBI:] synonym: "light quantum" RELATED [ChEBI:] synonym: "photon" EXACT IUPAC_NAME [IUPAC:] synonym: "hnu" RELATED [IntEnz:] synonym: "Light" RELATED [KEGG COMPOUND:] xref: KEGG COMPOUND:C00205 "KEGG COMPOUND" is_a: CHEBI:36341 [Term] id: CHEBI:36347 name: nuclear particle def: "A nucleus or any of its constituents in any of their energy states." [] synonym: "nuclear particle" EXACT IUPAC_NAME [IUPAC:] is_a: CHEBI:36342 [Typedef] id: is_part_of name: is part of is_cyclic: false [Typedef] id: is_conjugate_base_of name: is conjugate base of is_cyclic: true [Typedef] id: is_conjugate_acid_of name: is conjugate acid of is_cyclic: true [Typedef] id: is_tautomer_of name: is tautomer of is_cyclic: true [Typedef] id: is_enantiomer_of name: is enantiomer of is_cyclic: true [Typedef] id: has_functional_parent name: has functional parent is_cyclic: false [Typedef] id: has_parent_hydride name: has parent hydride is_cyclic: false [Typedef] id: is_substituent_group_from name: is substituent group from is_cyclic: false